- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 violation=0.9 Peak 1 (4.08, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 4.2, residual support = 19.8: O HA1 GLY 25 - HN GLY 25 2.86 +/- 0.11 99.999% * 99.7111% (0.91 10.0 4.20 19.75) = 100.000% kept HB2 SER 45 - HN GLY 25 22.53 +/- 0.67 0.000% * 0.0777% (0.71 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN GLY 25 22.60 +/- 0.85 0.000% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLY 25 39.31 +/- 9.31 0.000% * 0.0739% (0.67 1.0 0.02 0.02) = 0.000% HB THR 106 - HN GLY 25 39.95 +/- 9.42 0.000% * 0.0456% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLY 25 74.95 +/-12.61 0.000% * 0.0739% (0.67 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2 (3.57, 8.13, 131.91 ppm): 3 chemical-shift based assignments, quality = 0.876, support = 3.54, residual support = 20.1: O HA2 GLY 25 - HN GLY 25 2.37 +/- 0.12 86.428% * 74.1684% (0.91 10.0 3.46 19.75) = 94.818% kept O HA ALA 24 - HN GLY 25 3.34 +/- 0.23 13.572% * 25.8105% (0.32 10.0 5.05 26.02) = 5.182% kept HD3 PRO 17 - HN GLY 25 22.86 +/- 1.19 0.000% * 0.0210% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3 (8.13, 8.13, 131.91 ppm): 1 diagonal assignment: HN GLY 25 - HN GLY 25 (0.93) kept Peak 4 (1.94, 8.13, 131.91 ppm): 8 chemical-shift based assignments, quality = 0.286, support = 5.87, residual support = 10.9: HG3 PRO 23 - HN GLY 25 3.99 +/- 0.43 98.941% * 96.5119% (0.29 5.88 10.87) = 99.989% kept HB2 LEU 71 - HN GLY 25 9.05 +/- 0.69 0.933% * 1.0434% (0.91 0.02 0.02) = 0.010% HB3 GLU- 19 - HN GLY 25 17.11 +/- 0.49 0.018% * 0.8135% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN GLY 25 13.65 +/- 0.61 0.073% * 0.1642% (0.14 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 25 18.75 +/- 0.85 0.011% * 0.6456% (0.56 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLY 25 18.67 +/- 0.63 0.011% * 0.3285% (0.29 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 25 22.19 +/- 5.23 0.010% * 0.1642% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLY 25 22.24 +/- 1.31 0.004% * 0.3285% (0.29 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.14 A, kept. Peak 5 (7.41, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 7.84, residual support = 41.4: HN MET 26 - HN GLY 25 2.31 +/- 0.47 99.977% * 99.6343% (0.89 7.84 41.45) = 100.000% kept HN LYS+ 66 - HN GLY 25 10.26 +/- 0.52 0.023% * 0.0357% (0.13 0.02 0.02) = 0.000% HE21 GLN 49 - HN GLY 25 20.40 +/- 1.52 0.000% * 0.1491% (0.52 0.02 0.02) = 0.000% HZ2 TRP 117 - HN GLY 25 68.84 +/-13.11 0.000% * 0.1810% (0.64 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 6 (0.63, 8.13, 131.91 ppm): 5 chemical-shift based assignments, quality = 0.744, support = 5.49, residual support = 25.6: QB ALA 24 - HN GLY 25 3.24 +/- 0.32 94.955% * 73.1904% (0.74 5.56 26.02) = 98.342% kept QG1 VAL 4 - HN GLY 25 5.65 +/- 0.38 4.420% * 26.4982% (0.92 1.63 0.47) = 1.657% kept QD1 LEU 31 - HN GLY 25 8.16 +/- 0.83 0.563% * 0.1015% (0.29 0.02 0.02) = 0.001% QD1 ILE 48 - HN GLY 25 11.95 +/- 1.03 0.055% * 0.1475% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 25 16.37 +/- 1.00 0.007% * 0.0624% (0.18 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.35, 8.13, 131.91 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN GLY 25 16.74 +/- 1.99 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 4.65 A violated in 20 structures by 12.09 A, eliminated. Peak unassigned. Peak 8 (4.36, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.895, support = 5.21, residual support = 41.5: HB2 SER 67 - HN GLY 25 3.99 +/- 0.58 73.624% * 59.8033% (0.92 5.52 47.97) = 86.325% kept HA VAL 4 - HN GLY 25 5.00 +/- 0.40 22.358% * 29.9990% (0.77 3.29 0.47) = 13.150% kept HA LYS+ 69 - HN GLY 25 7.02 +/- 0.36 2.770% * 9.6203% (0.29 2.85 5.18) = 0.522% kept HA ALA 65 - HN GLY 25 10.29 +/- 1.22 0.403% * 0.1826% (0.77 0.02 0.02) = 0.001% HA LYS+ 66 - HN GLY 25 9.11 +/- 0.47 0.613% * 0.0820% (0.35 0.02 0.02) = 0.001% HA ASN 29 - HN GLY 25 13.06 +/- 0.36 0.068% * 0.0980% (0.41 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 25 11.44 +/- 0.43 0.150% * 0.0337% (0.14 0.02 0.02) = 0.000% HA LYS+ 58 - HN GLY 25 17.60 +/- 1.91 0.014% * 0.1064% (0.45 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 25 48.49 +/-11.08 0.000% * 0.0746% (0.32 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.01 A, kept. Peak 9 (4.53, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.83, support = 3.58, residual support = 10.9: HA PRO 23 - HN GLY 25 3.75 +/- 0.25 99.925% * 96.5759% (0.83 3.58 10.87) = 100.000% kept HA LYS+ 20 - HN GLY 25 13.47 +/- 0.41 0.049% * 0.6020% (0.93 0.02 0.02) = 0.000% HA SER 45 - HN GLY 25 20.82 +/- 0.96 0.004% * 0.6007% (0.92 0.02 0.02) = 0.000% HB THR 10 - HN GLY 25 18.48 +/- 1.21 0.008% * 0.2475% (0.38 0.02 0.02) = 0.000% HA TYR 100 - HN GLY 25 28.05 +/- 7.05 0.003% * 0.4135% (0.64 0.02 0.02) = 0.000% HA THR 41 - HN GLY 25 23.34 +/- 1.77 0.002% * 0.4821% (0.74 0.02 0.02) = 0.000% HB THR 11 - HN GLY 25 21.55 +/- 1.05 0.003% * 0.2260% (0.35 0.02 0.02) = 0.000% HA PHE 91 - HN GLY 25 27.76 +/- 2.79 0.001% * 0.5967% (0.92 0.02 0.02) = 0.000% HA MET 96 - HN GLY 25 25.73 +/- 6.75 0.004% * 0.1054% (0.16 0.02 0.02) = 0.000% HA ASP- 93 - HN GLY 25 25.59 +/- 5.12 0.002% * 0.1501% (0.23 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 10 (2.20, 8.13, 131.91 ppm): 12 chemical-shift based assignments, quality = 0.613, support = 4.27, residual support = 24.9: HB2 MET 26 - HN GLY 25 4.07 +/- 0.48 44.242% * 18.6858% (0.60 4.22 41.45) = 43.692% kept HG2 GLU- 3 - HN GLY 25 5.83 +/- 2.00 25.646% * 16.4758% (0.67 3.32 5.51) = 22.331% kept HG LEU 68 - HN GLY 25 6.07 +/- 1.55 13.026% * 22.8717% (0.60 5.17 19.75) = 15.746% kept HG2 PRO 23 - HN GLY 25 5.02 +/- 0.34 12.250% * 19.5824% (0.64 4.17 10.87) = 12.678% kept HB2 LEU 68 - HN GLY 25 5.99 +/- 0.67 4.797% * 21.9028% (0.49 6.09 19.75) = 5.553% kept HG3 GLU- 36 - HN GLY 25 18.52 +/- 1.04 0.005% * 0.1356% (0.92 0.02 0.02) = 0.000% QG GLU- 98 - HN GLY 25 23.53 +/- 5.81 0.014% * 0.0467% (0.32 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLY 25 16.86 +/- 0.41 0.008% * 0.0720% (0.49 0.02 0.02) = 0.000% QG GLU- 101 - HN GLY 25 26.10 +/- 6.41 0.004% * 0.0562% (0.38 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLY 25 19.19 +/- 1.12 0.004% * 0.0613% (0.41 0.02 0.02) = 0.000% QG GLU- 89 - HN GLY 25 24.87 +/- 2.56 0.001% * 0.0885% (0.60 0.02 0.02) = 0.000% QG GLU- 94 - HN GLY 25 22.77 +/- 5.32 0.004% * 0.0211% (0.14 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 11 (7.99, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 6.55, residual support = 26.0: HN ALA 24 - HN GLY 25 2.68 +/- 0.23 99.973% * 99.1747% (0.67 6.55 26.02) = 100.000% kept HN ALA 65 - HN GLY 25 11.04 +/- 0.57 0.026% * 0.4027% (0.89 0.02 0.02) = 0.000% HD21 ASN 12 - HN GLY 25 23.37 +/- 1.93 0.000% * 0.2195% (0.49 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 25 44.43 +/-10.61 0.000% * 0.2031% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 12 (8.38, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 0.469: HN VAL 4 - HN GLY 25 6.59 +/- 0.42 99.226% * 24.8389% (0.83 0.02 0.47) = 99.353% kept HN LEU 50 - HN GLY 25 16.59 +/- 0.75 0.468% * 27.6349% (0.92 0.02 0.02) = 0.521% kept HN GLU- 98 - HN GLY 25 25.70 +/- 6.49 0.142% * 15.6804% (0.52 0.02 0.02) = 0.090% HN THR 11 - HN GLY 25 20.06 +/- 0.83 0.138% * 3.7483% (0.13 0.02 0.02) = 0.021% HN ASP- 104 - HN GLY 25 34.02 +/- 7.98 0.018% * 15.6804% (0.52 0.02 0.02) = 0.011% HN ARG+ 110 - HN GLY 25 47.59 +/-10.85 0.008% * 12.4171% (0.41 0.02 0.02) = 0.004% Distance limit 5.20 A violated in 19 structures by 1.39 A, eliminated. Peak unassigned. Peak 13 (3.89, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.72, support = 3.59, residual support = 44.0: HB3 SER 67 - HN GLY 25 5.27 +/- 0.52 79.373% * 55.9702% (0.71 3.76 47.97) = 85.886% kept HA LEU 68 - HN GLY 25 6.96 +/- 0.34 17.331% * 42.0990% (0.80 2.49 19.75) = 14.105% kept HB3 SER 27 - HN GLY 25 9.23 +/- 0.35 2.923% * 0.1201% (0.29 0.02 0.02) = 0.007% HA LYS+ 33 - HN GLY 25 15.13 +/- 0.50 0.148% * 0.3592% (0.85 0.02 0.02) = 0.001% QB SER 95 - HN GLY 25 21.59 +/- 7.54 0.136% * 0.1600% (0.38 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 25 18.78 +/- 0.88 0.042% * 0.3375% (0.80 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 25 22.98 +/- 0.87 0.012% * 0.3375% (0.80 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 25 20.96 +/- 0.82 0.021% * 0.1894% (0.45 0.02 0.02) = 0.000% HB THR 41 - HN GLY 25 22.90 +/- 0.96 0.013% * 0.1600% (0.38 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 25 43.83 +/-10.05 0.001% * 0.2673% (0.64 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.05 A, kept. Peak 14 (4.23, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.671, support = 3.96, residual support = 30.4: HA MET 26 - HN GLY 25 4.73 +/- 0.48 75.262% * 39.6059% (0.56 4.07 41.45) = 69.239% kept HA GLU- 3 - HN GLY 25 6.19 +/- 0.83 22.523% * 58.7837% (0.92 3.70 5.51) = 30.754% kept HB THR 2 - HN GLY 25 9.21 +/- 1.09 1.687% * 0.1561% (0.45 0.02 0.11) = 0.006% HA LEU 71 - HN GLY 25 10.92 +/- 0.29 0.493% * 0.0800% (0.23 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLY 25 26.34 +/- 6.87 0.014% * 0.1561% (0.45 0.02 0.02) = 0.000% HA GLU- 94 - HN GLY 25 25.68 +/- 6.52 0.010% * 0.1945% (0.56 0.02 0.02) = 0.000% HA GLU- 101 - HN GLY 25 29.12 +/- 7.06 0.004% * 0.2961% (0.85 0.02 0.02) = 0.000% HB THR 85 - HN GLY 25 24.96 +/- 1.08 0.004% * 0.2679% (0.77 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 25 27.73 +/- 4.04 0.003% * 0.1561% (0.45 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 25 64.82 +/-11.83 0.000% * 0.3034% (0.88 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.79, 8.13, 131.91 ppm): 5 chemical-shift based assignments, quality = 0.907, support = 3.47, residual support = 5.51: QB GLU- 3 - HN GLY 25 4.29 +/- 0.88 98.135% * 98.6496% (0.91 3.47 5.51) = 99.991% kept HB3 LYS+ 66 - HN GLY 25 9.88 +/- 0.75 1.550% * 0.4643% (0.74 0.02 0.02) = 0.007% HD2 LYS+ 20 - HN GLY 25 14.49 +/- 1.08 0.180% * 0.4431% (0.71 0.02 0.02) = 0.001% HB2 LEU 61 - HN GLY 25 15.32 +/- 1.32 0.104% * 0.3283% (0.52 0.02 0.02) = 0.000% HB3 MET 46 - HN GLY 25 18.34 +/- 0.78 0.031% * 0.1147% (0.18 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 1 structures by 0.08 A, kept. Peak 16 (8.69, 8.69, 131.78 ppm): 1 diagonal assignment: HN ALA 81 - HN ALA 81 (0.79) kept Peak 17 (5.63, 8.69, 131.78 ppm): 1 chemical-shift based assignment, quality = 0.753, support = 6.33, residual support = 52.8: O HA HIS 80 - HN ALA 81 2.21 +/- 0.05 100.000% *100.0000% (0.75 10.0 6.33 52.81) = 100.000% kept Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 18 (1.08, 8.69, 131.78 ppm): 7 chemical-shift based assignments, quality = 0.766, support = 5.23, residual support = 24.2: O QB ALA 81 - HN ALA 81 2.37 +/- 0.11 63.695% * 59.0129% (0.75 10.0 4.34 19.03) = 81.742% kept QG2 THR 10 - HN ALA 81 3.50 +/- 0.97 21.723% * 34.1374% (0.90 1.0 9.72 51.57) = 16.127% kept QG2 THR 11 - HN ALA 81 4.16 +/- 1.32 14.523% * 6.7486% (0.32 1.0 5.37 15.00) = 2.131% kept HG3 LYS+ 32 - HN ALA 81 9.66 +/- 1.65 0.021% * 0.0417% (0.53 1.0 0.02 0.02) = 0.000% HB3 LEU 50 - HN ALA 81 9.37 +/- 0.82 0.020% * 0.0205% (0.26 1.0 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 81 10.30 +/- 1.25 0.012% * 0.0184% (0.23 1.0 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 81 11.61 +/- 1.02 0.005% * 0.0205% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 19 (5.12, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.925, support = 0.0199, residual support = 13.6: HA THR 11 - HN ALA 81 4.99 +/- 0.73 88.976% * 43.1824% (0.94 0.02 15.00) = 90.668% kept HA MET 46 - HN ALA 81 7.37 +/- 0.56 10.057% * 37.4576% (0.82 0.02 0.28) = 8.890% kept HA PHE 51 - HN ALA 81 11.23 +/- 0.55 0.967% * 19.3600% (0.42 0.02 0.02) = 0.442% Distance limit 3.54 A violated in 15 structures by 1.35 A, eliminated. Peak unassigned. Peak 20 (0.85, 8.69, 131.78 ppm): 12 chemical-shift based assignments, quality = 0.708, support = 8.26, residual support = 40.1: QG2 THR 10 - HN ALA 81 3.50 +/- 0.97 53.166% * 41.8855% (0.68 9.72 51.57) = 68.514% kept QG2 ILE 79 - HN ALA 81 4.09 +/- 0.30 30.887% * 25.5812% (0.72 5.63 18.47) = 24.310% kept QG2 ILE 9 - HN ALA 81 4.95 +/- 1.28 9.897% * 20.0415% (0.92 3.44 4.43) = 6.103% kept QD1 ILE 9 - HN ALA 81 5.92 +/- 1.11 2.932% * 11.7869% (0.94 1.98 4.43) = 1.063% kept QG2 VAL 39 - HN ALA 81 6.96 +/- 0.96 1.640% * 0.1147% (0.91 0.02 0.02) = 0.006% QG2 VAL 84 - HN ALA 81 8.11 +/- 0.99 0.573% * 0.0952% (0.75 0.02 0.02) = 0.002% QG1 VAL 84 - HN ALA 81 9.90 +/- 0.75 0.191% * 0.1178% (0.93 0.02 0.02) = 0.001% QD1 LEU 7 - HN ALA 81 8.60 +/- 0.73 0.361% * 0.0367% (0.29 0.02 0.02) = 0.000% QD1 LEU 50 - HN ALA 81 9.63 +/- 0.49 0.191% * 0.0625% (0.49 0.02 0.02) = 0.000% QD1 LEU 68 - HN ALA 81 10.51 +/- 0.94 0.093% * 0.1066% (0.84 0.02 0.02) = 0.000% QD2 LEU 37 - HN ALA 81 11.63 +/- 1.13 0.053% * 0.0993% (0.79 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 81 14.44 +/- 1.27 0.016% * 0.0721% (0.57 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 21 (5.24, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 4.87, residual support = 19.0: O HA ALA 81 - HN ALA 81 2.94 +/- 0.00 99.694% * 99.8492% (0.89 10.0 4.87 19.03) = 100.000% kept HA LEU 50 - HN ALA 81 7.83 +/- 0.41 0.297% * 0.0473% (0.42 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN ALA 81 13.98 +/- 0.84 0.009% * 0.1035% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 22 (9.46, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 5.36, residual support = 51.6: T HN THR 10 - HN ALA 81 3.88 +/- 1.43 99.387% * 99.9765% (0.89 10.00 5.36 51.57) = 100.000% kept HN LYS+ 58 - HN ALA 81 11.05 +/- 0.55 0.613% * 0.0235% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 2 structures by 0.26 A, kept. Peak 23 (0.67, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 8.51, residual support = 46.9: QG2 THR 10 - HN ALA 81 3.50 +/- 0.97 67.999% * 50.4125% (0.24 9.72 51.57) = 81.436% kept QD1 ILE 48 - HN ALA 81 4.53 +/- 0.55 17.860% * 31.3635% (0.57 2.51 27.64) = 13.307% kept QG1 VAL 82 - HN ALA 81 5.29 +/- 0.54 12.326% * 17.9091% (0.16 4.96 22.66) = 5.244% kept QD1 LEU 31 - HN ALA 81 7.40 +/- 1.07 1.816% * 0.3150% (0.72 0.02 0.02) = 0.014% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 24 (2.60, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.889, support = 5.64, residual support = 52.8: HB3 HIS 80 - HN ALA 81 4.19 +/- 0.36 98.060% * 97.9545% (0.89 5.64 52.81) = 99.997% kept QG MET 18 - HN ALA 81 8.97 +/- 0.96 1.475% * 0.1134% (0.29 0.02 0.02) = 0.002% QB ASN 29 - HN ALA 81 13.03 +/- 1.21 0.145% * 0.3068% (0.79 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ALA 81 13.60 +/- 0.62 0.101% * 0.3294% (0.84 0.02 0.02) = 0.000% HB3 TYR 5 - HN ALA 81 13.47 +/- 0.78 0.109% * 0.2807% (0.72 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ALA 81 16.35 +/- 2.97 0.064% * 0.3294% (0.84 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ALA 81 16.89 +/- 0.57 0.026% * 0.3673% (0.94 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 81 21.04 +/- 5.23 0.020% * 0.3186% (0.82 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 25 (4.51, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.906, support = 2.81, residual support = 15.0: HB THR 11 - HN ALA 81 5.53 +/- 1.37 84.672% * 95.7835% (0.91 2.82 15.00) = 99.932% kept HA THR 14 - HN ALA 81 9.56 +/- 1.00 5.897% * 0.3991% (0.53 0.02 0.02) = 0.029% HA LYS+ 20 - HN ALA 81 12.02 +/- 0.89 2.121% * 0.3709% (0.49 0.02 0.02) = 0.010% HA SER 45 - HN ALA 81 11.47 +/- 0.57 1.700% * 0.3431% (0.46 0.02 0.02) = 0.007% HA THR 62 - HN ALA 81 13.61 +/- 2.39 2.638% * 0.1758% (0.23 0.02 0.02) = 0.006% HA THR 41 - HN ALA 81 13.15 +/- 1.09 0.622% * 0.6322% (0.84 0.02 0.02) = 0.005% HA ASP- 93 - HN ALA 81 15.95 +/- 2.54 0.532% * 0.6115% (0.82 0.02 0.02) = 0.004% HA PHE 91 - HN ALA 81 15.78 +/- 2.46 0.879% * 0.3161% (0.42 0.02 0.02) = 0.003% HA ASP- 90 - HN ALA 81 15.70 +/- 2.58 0.626% * 0.2646% (0.35 0.02 0.02) = 0.002% HA PRO 23 - HN ALA 81 16.70 +/- 0.85 0.211% * 0.5645% (0.75 0.02 0.02) = 0.001% HA MET 96 - HN ALA 81 19.67 +/- 2.95 0.101% * 0.5387% (0.72 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 9 structures by 1.16 A, kept. Peak 26 (8.54, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 0.02, residual support = 0.02: HN TYR 22 - HN ALA 81 12.91 +/- 0.84 78.149% * 86.6072% (0.94 0.02 0.02) = 95.855% kept HN GLU- 94 - HN ALA 81 16.54 +/- 2.61 21.851% * 13.3928% (0.15 0.02 0.02) = 4.145% kept Distance limit 4.27 A violated in 20 structures by 8.11 A, eliminated. Peak unassigned. Peak 27 (9.23, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 6.98, residual support = 52.8: T HN HIS 80 - HN ALA 81 4.43 +/- 0.10 99.808% * 99.8515% (0.87 10.00 6.98 52.81) = 100.000% kept HN GLY 76 - HN ALA 81 13.95 +/- 0.38 0.104% * 0.0700% (0.61 1.00 0.02 0.02) = 0.000% HN ASP- 6 - HN ALA 81 14.37 +/- 0.65 0.088% * 0.0785% (0.68 1.00 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.83, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 4.04, residual support = 48.9: HA THR 10 - HN ALA 81 3.16 +/- 0.98 90.003% * 41.5123% (0.65 4.07 51.57) = 93.679% kept HA ASN 12 - HN ALA 81 7.09 +/- 1.02 3.972% * 32.2322% (0.94 2.18 0.02) = 3.210% kept HA ILE 79 - HN ALA 81 5.92 +/- 0.20 4.744% * 26.1307% (0.32 5.16 18.47) = 3.108% kept HA GLN 49 - HN ALA 81 7.31 +/- 0.21 1.266% * 0.0661% (0.21 0.02 19.85) = 0.002% HA ASP- 54 - HN ALA 81 17.42 +/- 1.60 0.015% * 0.0587% (0.19 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 29 (7.00, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 6.69, residual support = 51.7: HD2 HIS 80 - HN ALA 81 4.75 +/- 0.46 89.172% * 85.0377% (0.84 6.79 52.81) = 97.908% kept QE PHE 51 - HN ALA 81 7.25 +/- 1.13 10.828% * 14.9623% (0.49 2.04 0.02) = 2.092% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.30, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 5.64, residual support = 52.8: HB2 HIS 80 - HN ALA 81 4.32 +/- 0.22 99.334% * 99.5706% (0.94 5.64 52.81) = 99.999% kept QB TYR 77 - HN ALA 81 10.08 +/- 0.23 0.646% * 0.2004% (0.53 0.02 0.02) = 0.001% HD2 ARG+ 74 - HN ALA 81 18.09 +/- 0.83 0.020% * 0.2290% (0.61 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 31 (7.94, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.11, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (7.20, 10.13, 129.71 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 1.0, residual support = 7.53: O HD1 TRP 117 - HE1 TRP 117 2.64 +/- 0.00 100.000% * 99.9072% (0.78 10.0 1.00 7.53) = 100.000% kept QD PHE 91 - HE1 TRP 117 54.30 +/-10.14 0.000% * 0.0928% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.43, 10.13, 129.71 ppm): 3 chemical-shift based assignments, quality = 0.798, support = 1.0, residual support = 7.53: O HZ2 TRP 117 - HE1 TRP 117 2.85 +/- 0.00 100.000% * 99.6457% (0.80 10.0 1.00 7.53) = 100.000% kept HE21 GLN 49 - HE1 TRP 117 65.84 +/-15.33 0.000% * 0.2006% (0.80 1.0 0.02 0.02) = 0.000% HN MET 26 - HE1 TRP 117 67.11 +/-11.84 0.000% * 0.1537% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 39 (10.09, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (7.19, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (7.92, 7.92, 128.60 ppm): 1 diagonal assignment: HN LYS+ 120 - HN LYS+ 120 (0.60) kept Peak 42 (4.10, 7.92, 128.60 ppm): 5 chemical-shift based assignments, quality = 0.444, support = 1.34, residual support = 3.13: O HA LYS+ 120 - HN LYS+ 120 2.46 +/- 0.24 37.695% * 77.4407% (0.54 10.0 1.50 4.47) = 67.716% kept O HA LYS+ 119 - HN LYS+ 120 2.24 +/- 0.05 62.305% * 22.3376% (0.24 10.0 1.00 0.32) = 32.284% kept HA THR 106 - HN LYS+ 120 39.71 +/- 4.92 0.000% * 0.1033% (0.54 1.0 0.02 0.02) = 0.000% HA LYS+ 34 - HN LYS+ 120 68.17 +/-12.56 0.000% * 0.0818% (0.43 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN LYS+ 120 74.08 +/-12.31 0.000% * 0.0367% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 43 (1.70, 7.92, 128.60 ppm): 7 chemical-shift based assignments, quality = 0.405, support = 1.73, residual support = 4.42: O QB LYS+ 120 - HN LYS+ 120 2.54 +/- 0.35 87.177% * 91.7069% (0.41 10.0 1.74 4.47) = 98.778% kept QB LYS+ 119 - HN LYS+ 120 3.61 +/- 0.37 12.823% * 7.7155% (0.41 1.0 1.46 0.32) = 1.222% kept QD LYS+ 109 - HN LYS+ 120 29.92 +/- 3.50 0.000% * 0.1464% (0.56 1.0 0.02 0.02) = 0.000% QB LYS+ 92 - HN LYS+ 120 57.48 +/- 9.88 0.000% * 0.1307% (0.50 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 120 67.10 +/-12.77 0.000% * 0.0732% (0.28 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN LYS+ 120 67.50 +/-13.42 0.000% * 0.0859% (0.33 1.0 0.02 0.02) = 0.000% HB VAL 4 - HN LYS+ 120 75.00 +/-13.37 0.000% * 0.1416% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 44 (1.33, 7.92, 128.60 ppm): 12 chemical-shift based assignments, quality = 0.604, support = 1.74, residual support = 4.47: QG LYS+ 120 - HN LYS+ 120 3.55 +/- 0.58 99.999% * 93.2434% (0.60 1.74 4.47) = 100.000% kept QG LYS+ 109 - HN LYS+ 120 29.42 +/- 3.61 0.001% * 0.3433% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 120 69.73 +/-15.59 0.000% * 0.3433% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 120 75.91 +/-15.79 0.000% * 1.0523% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 120 57.15 +/-12.73 0.000% * 0.3592% (0.20 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 120 71.22 +/-12.82 0.000% * 0.7196% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 120 74.75 +/-15.58 0.000% * 0.5972% (0.34 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 120 68.44 +/-13.26 0.000% * 1.0735% (0.60 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 120 70.32 +/-14.05 0.000% * 0.9976% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 120 71.01 +/-13.79 0.000% * 0.7196% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 120 73.21 +/-13.81 0.000% * 0.3794% (0.21 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 120 72.96 +/-14.39 0.000% * 0.1716% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.85, 9.24, 128.32 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 7.7, residual support = 56.8: O HA ILE 79 - HN HIS 80 2.21 +/- 0.05 99.774% * 99.7113% (0.65 10.0 7.70 56.76) = 100.000% kept HA THR 10 - HN HIS 80 6.70 +/- 0.91 0.207% * 0.0977% (0.64 1.0 0.02 6.04) = 0.000% HA ASN 12 - HN HIS 80 10.43 +/- 0.81 0.011% * 0.0544% (0.36 1.0 0.02 9.08) = 0.000% HA ASP- 83 - HN HIS 80 11.27 +/- 0.30 0.006% * 0.0503% (0.33 1.0 0.02 0.02) = 0.000% HA ASP- 54 - HN HIS 80 13.72 +/- 1.30 0.002% * 0.0863% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 46 (3.31, 9.24, 128.32 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 6.75, residual support = 99.8: O HB2 HIS 80 - HN HIS 80 2.54 +/- 0.37 99.605% * 99.8383% (0.67 10.0 6.75 99.78) = 100.000% kept QB TYR 77 - HN HIS 80 6.78 +/- 0.24 0.380% * 0.0692% (0.47 1.0 0.02 0.02) = 0.000% HD2 ARG+ 74 - HN HIS 80 14.72 +/- 0.74 0.005% * 0.0770% (0.52 1.0 0.02 0.02) = 0.000% HA ARG+ 74 - HN HIS 80 12.47 +/- 0.48 0.010% * 0.0155% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 47 (9.23, 9.24, 128.32 ppm): 1 diagonal assignment: HN HIS 80 - HN HIS 80 (0.64) kept Peak 48 (2.60, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 6.06, residual support = 99.8: O HB3 HIS 80 - HN HIS 80 2.93 +/- 0.38 99.860% * 99.4467% (0.67 10.0 6.06 99.78) = 100.000% kept HB3 TYR 5 - HN HIS 80 11.18 +/- 0.50 0.039% * 0.0870% (0.59 1.0 0.02 0.02) = 0.000% QG MET 18 - HN HIS 80 11.52 +/- 0.92 0.047% * 0.0412% (0.28 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN HIS 80 12.14 +/- 0.50 0.024% * 0.0803% (0.54 1.0 0.02 0.02) = 0.000% QB ASN 29 - HN HIS 80 13.35 +/- 0.93 0.014% * 0.0729% (0.49 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HN HIS 80 14.38 +/- 0.40 0.009% * 0.0983% (0.66 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HN HIS 80 17.98 +/- 3.55 0.004% * 0.0968% (0.65 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN HIS 80 22.36 +/- 5.32 0.003% * 0.0767% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 49 (0.72, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.568, support = 6.89, residual support = 54.2: QD1 ILE 79 - HN HIS 80 3.72 +/- 0.53 57.253% * 82.4129% (0.59 7.14 56.76) = 95.208% kept QG2 ILE 48 - HN HIS 80 4.17 +/- 0.52 30.380% * 6.1482% (0.17 1.85 1.85) = 3.769% kept QG2 THR 10 - HN HIS 80 6.61 +/- 1.32 4.663% * 10.5637% (0.24 2.21 6.04) = 0.994% kept QG2 VAL 73 - HN HIS 80 6.60 +/- 0.81 2.838% * 0.2222% (0.57 0.02 0.02) = 0.013% QD1 LEU 57 - HN HIS 80 6.94 +/- 1.10 2.618% * 0.2307% (0.59 0.02 0.02) = 0.012% QG1 VAL 82 - HN HIS 80 6.88 +/- 0.47 1.612% * 0.1094% (0.28 0.02 3.81) = 0.004% QD2 LEU 35 - HN HIS 80 8.02 +/- 0.71 0.621% * 0.0821% (0.21 0.02 0.02) = 0.001% QG2 VAL 4 - HN HIS 80 14.97 +/- 0.45 0.015% * 0.2307% (0.59 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.99, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.561, support = 5.87, residual support = 81.6: HD2 HIS 80 - HN HIS 80 4.91 +/- 0.47 44.850% * 79.7215% (0.64 6.60 99.78) = 76.174% kept QE PHE 51 - HN HIS 80 4.75 +/- 1.01 55.150% * 20.2785% (0.30 3.54 23.68) = 23.826% kept Distance limit 4.72 A violated in 0 structures by 0.01 A, kept. Peak 51 (0.84, 9.24, 128.32 ppm): 12 chemical-shift based assignments, quality = 0.67, support = 9.14, residual support = 56.6: QG2 ILE 79 - HN HIS 80 2.87 +/- 0.43 93.764% * 84.2954% (0.67 9.16 56.76) = 99.774% kept QG2 THR 10 - HN HIS 80 6.61 +/- 1.32 1.203% * 14.3954% (0.47 2.21 6.04) = 0.219% QG2 ILE 9 - HN HIS 80 7.21 +/- 1.75 1.594% * 0.1715% (0.63 0.02 0.02) = 0.003% QD1 ILE 9 - HN HIS 80 7.01 +/- 1.07 1.050% * 0.1552% (0.57 0.02 0.02) = 0.002% QD1 LEU 50 - HN HIS 80 6.20 +/- 0.43 1.655% * 0.0414% (0.15 0.02 8.43) = 0.001% QG2 VAL 84 - HN HIS 80 9.60 +/- 0.97 0.093% * 0.1854% (0.68 0.02 0.02) = 0.000% QD2 LEU 61 - HN HIS 80 7.75 +/- 0.93 0.357% * 0.0463% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HN HIS 80 9.24 +/- 0.75 0.141% * 0.1052% (0.38 0.02 0.02) = 0.000% QG2 VAL 39 - HN HIS 80 10.46 +/- 0.88 0.061% * 0.1757% (0.64 0.02 0.02) = 0.000% HG LEU 71 - HN HIS 80 11.85 +/- 1.12 0.039% * 0.1715% (0.63 0.02 0.02) = 0.000% QG1 VAL 84 - HN HIS 80 11.49 +/- 0.69 0.034% * 0.1666% (0.61 0.02 0.02) = 0.000% QD2 LEU 37 - HN HIS 80 14.13 +/- 1.02 0.010% * 0.0904% (0.33 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 52 (5.23, 9.24, 128.32 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 4.15, residual support = 13.2: HA LEU 50 - HN HIS 80 3.48 +/- 0.41 88.364% * 51.8757% (0.65 4.10 8.43) = 89.162% kept HA ALA 81 - HN HIS 80 5.02 +/- 0.13 11.609% * 47.9967% (0.54 4.57 52.81) = 10.838% kept HA TYR 22 - HN HIS 80 13.71 +/- 0.46 0.027% * 0.1276% (0.33 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 54 (9.41, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.188, support = 9.59, residual support = 112.0: T HN GLN 49 - HN HIS 80 2.44 +/- 0.38 100.000% *100.0000% (0.19 10.00 9.59 112.03) = 100.000% kept Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 55 (6.71, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.588, support = 3.82, residual support = 23.7: QD PHE 51 - HN HIS 80 4.71 +/- 0.70 99.246% * 99.3999% (0.59 3.82 23.68) = 99.995% kept QD TYR 5 - HN HIS 80 11.06 +/- 0.41 0.754% * 0.6001% (0.68 0.02 0.02) = 0.005% Distance limit 5.29 A violated in 0 structures by 0.06 A, kept. Peak 56 (8.69, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 6.98, residual support = 52.8: T HN ALA 81 - HN HIS 80 4.43 +/- 0.10 99.929% * 99.8886% (0.61 10.00 6.98 52.81) = 100.000% kept HN SER 67 - HN HIS 80 15.05 +/- 1.11 0.071% * 0.1114% (0.68 1.00 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 57 (5.63, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 6.27, residual support = 99.8: O HA HIS 80 - HN HIS 80 2.91 +/- 0.02 100.000% *100.0000% (0.61 10.0 6.27 99.78) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.27, 9.24, 128.32 ppm): 12 chemical-shift based assignments, quality = 0.605, support = 6.3, residual support = 47.3: HG13 ILE 79 - HN HIS 80 4.93 +/- 0.48 49.544% * 59.5741% (0.63 7.01 56.76) = 80.578% kept HG LEU 50 - HN HIS 80 5.95 +/- 0.59 17.620% * 29.8883% (0.59 3.74 8.43) = 14.377% kept QG2 THR 10 - HN HIS 80 6.61 +/- 1.32 18.946% * 9.7159% (0.32 2.21 6.04) = 5.025% kept HG12 ILE 48 - HN HIS 80 7.16 +/- 0.61 6.254% * 0.0322% (0.12 0.02 1.85) = 0.006% HB3 LYS+ 58 - HN HIS 80 7.42 +/- 0.58 4.445% * 0.0440% (0.16 0.02 0.02) = 0.005% HG LEU 31 - HN HIS 80 9.06 +/- 0.96 1.520% * 0.1264% (0.47 0.02 0.02) = 0.005% HB3 LEU 31 - HN HIS 80 10.84 +/- 1.10 0.496% * 0.1116% (0.41 0.02 0.02) = 0.002% HB3 LEU 61 - HN HIS 80 10.17 +/- 1.16 0.944% * 0.0410% (0.15 0.02 0.02) = 0.001% QG LYS+ 21 - HN HIS 80 13.49 +/- 0.69 0.118% * 0.0825% (0.30 0.02 0.02) = 0.000% QG LYS+ 99 - HN HIS 80 21.82 +/- 5.08 0.036% * 0.1699% (0.63 0.02 0.02) = 0.000% QG LYS+ 92 - HN HIS 80 17.32 +/- 2.96 0.077% * 0.0364% (0.13 0.02 0.02) = 0.000% QB ALA 116 - HN HIS 80 52.66 +/-11.38 0.000% * 0.1776% (0.65 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.01 A, kept. Peak 59 (2.26, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 7.28, residual support = 112.0: HB2 GLN 49 - HN HIS 80 3.33 +/- 0.68 98.472% * 99.1758% (0.65 7.28 112.03) = 99.998% kept HG2 MET 46 - HN HIS 80 8.00 +/- 0.89 1.232% * 0.1161% (0.28 0.02 0.02) = 0.001% HB3 TYR 22 - HN HIS 80 10.80 +/- 0.45 0.146% * 0.2359% (0.57 0.02 0.02) = 0.000% HB VAL 84 - HN HIS 80 12.69 +/- 0.57 0.054% * 0.2533% (0.61 0.02 0.02) = 0.000% HG2 GLU- 19 - HN HIS 80 11.96 +/- 1.49 0.075% * 0.1486% (0.36 0.02 0.02) = 0.000% QG GLU- 94 - HN HIS 80 17.51 +/- 3.44 0.021% * 0.0704% (0.17 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.01 A, kept. Peak 60 (5.53, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.799, support = 0.02, residual support = 0.02: HA ILE 9 - HN ILE 79 5.76 +/- 0.97 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 4.17 A violated in 15 structures by 1.61 A, eliminated. Peak unassigned. Peak 61 (1.78, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.304, support = 6.37, residual support = 73.7: QB ARG+ 78 - HN ILE 79 3.68 +/- 0.22 98.964% * 95.8096% (0.30 6.37 73.71) = 99.995% kept QD1 LEU 71 - HN ILE 79 9.44 +/- 1.26 0.447% * 0.3626% (0.37 0.02 0.02) = 0.002% HD2 LYS+ 20 - HN ILE 79 10.93 +/- 0.76 0.158% * 0.8512% (0.86 0.02 0.02) = 0.001% HB2 LEU 61 - HN ILE 79 12.24 +/- 1.22 0.091% * 0.8801% (0.89 0.02 0.02) = 0.001% HB3 LEU 71 - HN ILE 79 10.34 +/- 0.72 0.237% * 0.1545% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ILE 79 15.16 +/- 2.09 0.034% * 0.8344% (0.84 0.02 0.02) = 0.000% QB GLU- 3 - HN ILE 79 14.11 +/- 0.51 0.034% * 0.6405% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ILE 79 14.16 +/- 0.75 0.033% * 0.1361% (0.14 0.02 0.02) = 0.000% QB LYS+ 109 - HN ILE 79 39.48 +/-10.78 0.002% * 0.3310% (0.33 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 62 (1.46, 9.19, 127.38 ppm): 5 chemical-shift based assignments, quality = 0.777, support = 7.54, residual support = 225.1: HG12 ILE 79 - HN ILE 79 3.76 +/- 0.33 67.518% * 61.2518% (0.82 7.81 267.50) = 78.100% kept HG2 ARG+ 78 - HN ILE 79 4.49 +/- 0.61 30.181% * 38.4135% (0.61 6.58 73.71) = 21.895% kept HG13 ILE 9 - HN ILE 79 7.84 +/- 1.09 1.562% * 0.0962% (0.50 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN ILE 79 8.28 +/- 0.67 0.651% * 0.1686% (0.88 0.02 0.02) = 0.002% HB2 LYS+ 21 - HN ILE 79 11.42 +/- 0.56 0.088% * 0.0699% (0.37 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 63 (5.69, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 7.43, residual support = 73.7: O HA ARG+ 78 - HN ILE 79 2.23 +/- 0.01 100.000% *100.0000% (0.82 10.0 7.43 73.71) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 64 (9.18, 9.19, 127.38 ppm): 1 diagonal assignment: HN ILE 79 - HN ILE 79 (0.80) kept Peak 65 (0.84, 9.19, 127.38 ppm): 13 chemical-shift based assignments, quality = 0.823, support = 8.09, residual support = 263.2: QG2 ILE 79 - HN ILE 79 3.57 +/- 0.25 61.180% * 90.1505% (0.82 8.22 267.50) = 98.390% kept QD1 ILE 9 - HN ILE 79 5.12 +/- 1.00 13.979% * 4.3570% (0.84 0.39 0.02) = 1.087% kept QG2 ILE 9 - HN ILE 79 6.76 +/- 1.50 7.142% * 3.9520% (0.88 0.34 0.02) = 0.504% kept QD1 LEU 7 - HN ILE 79 4.69 +/- 0.42 12.036% * 0.0416% (0.16 0.02 0.02) = 0.009% QD1 LEU 50 - HN ILE 79 5.92 +/- 0.59 3.936% * 0.0811% (0.30 0.02 9.28) = 0.006% QD1 LEU 68 - HN ILE 79 7.32 +/- 0.84 0.896% * 0.1726% (0.65 0.02 0.02) = 0.003% QG2 THR 10 - HN ILE 79 8.26 +/- 0.95 0.453% * 0.1691% (0.63 0.02 0.12) = 0.001% QG2 VAL 39 - HN ILE 79 11.38 +/- 0.98 0.071% * 0.2372% (0.89 0.02 0.02) = 0.000% QG2 VAL 84 - HN ILE 79 12.64 +/- 0.89 0.034% * 0.2249% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 79 12.15 +/- 0.91 0.038% * 0.1904% (0.71 0.02 0.02) = 0.000% QD2 LEU 61 - HN ILE 79 10.29 +/- 1.21 0.194% * 0.0367% (0.14 0.02 0.02) = 0.000% QG1 VAL 84 - HN ILE 79 14.47 +/- 0.81 0.016% * 0.2330% (0.87 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 79 13.34 +/- 1.22 0.024% * 0.1538% (0.58 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 66 (2.02, 9.19, 127.38 ppm): 14 chemical-shift based assignments, quality = 0.889, support = 7.93, residual support = 267.5: O HB ILE 79 - HN ILE 79 2.32 +/- 0.10 99.677% * 99.1635% (0.89 10.0 7.93 267.50) = 100.000% kept QB MET 18 - HN ILE 79 8.28 +/- 0.61 0.057% * 0.0940% (0.84 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN ILE 79 7.66 +/- 0.86 0.118% * 0.0446% (0.40 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN ILE 79 8.77 +/- 0.81 0.042% * 0.0563% (0.50 1.0 0.02 4.69) = 0.000% HB2 GLU- 19 - HN ILE 79 8.12 +/- 1.13 0.069% * 0.0221% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ILE 79 11.93 +/- 1.90 0.010% * 0.0862% (0.77 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 79 21.66 +/- 5.84 0.006% * 0.0992% (0.89 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN ILE 79 11.41 +/- 0.98 0.008% * 0.0683% (0.61 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 79 12.03 +/- 0.85 0.006% * 0.0603% (0.54 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 79 22.41 +/- 4.87 0.001% * 0.0830% (0.74 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 79 12.29 +/- 1.04 0.005% * 0.0153% (0.14 1.0 0.02 0.02) = 0.000% QG MET 96 - HN ILE 79 20.42 +/- 3.46 0.000% * 0.0760% (0.68 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ILE 79 26.69 +/- 7.16 0.001% * 0.0339% (0.30 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 79 58.00 +/-12.97 0.000% * 0.0974% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 67 (1.29, 9.19, 127.38 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 7.58, residual support = 267.5: HG13 ILE 79 - HN ILE 79 3.19 +/- 0.57 90.547% * 97.7414% (0.65 7.59 267.50) = 99.989% kept HG LEU 50 - HN ILE 79 5.62 +/- 0.60 7.566% * 0.0790% (0.20 0.02 9.28) = 0.007% QG2 THR 10 - HN ILE 79 8.26 +/- 0.95 0.536% * 0.1518% (0.38 0.02 0.12) = 0.001% HG12 ILE 48 - HN ILE 79 9.18 +/- 0.83 0.254% * 0.2842% (0.71 0.02 0.02) = 0.001% QG LYS+ 21 - HN ILE 79 9.95 +/- 0.70 0.200% * 0.3541% (0.89 0.02 0.02) = 0.001% HB3 LEU 31 - HN ILE 79 10.04 +/- 0.89 0.180% * 0.3479% (0.87 0.02 0.37) = 0.001% HB3 LYS+ 58 - HN ILE 79 8.28 +/- 0.67 0.470% * 0.1119% (0.28 0.02 0.02) = 0.001% QG LYS+ 99 - HN ILE 79 22.39 +/- 6.00 0.186% * 0.2577% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 21 - HN ILE 79 11.75 +/- 0.43 0.057% * 0.1459% (0.37 0.02 0.02) = 0.000% QG LYS+ 92 - HN ILE 79 19.79 +/- 3.14 0.005% * 0.2964% (0.74 0.02 0.02) = 0.000% QB ALA 116 - HN ILE 79 53.20 +/-11.43 0.000% * 0.2296% (0.58 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.13, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.86, support = 6.34, residual support = 73.7: HG3 ARG+ 78 - HN ILE 79 3.41 +/- 0.84 93.503% * 98.1806% (0.86 6.34 73.71) = 99.987% kept QG2 THR 10 - HN ILE 79 8.26 +/- 0.95 1.600% * 0.2794% (0.78 0.02 0.12) = 0.005% QG2 THR 11 - HN ILE 79 7.42 +/- 1.72 2.493% * 0.0990% (0.28 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN ILE 79 9.28 +/- 0.39 0.486% * 0.3095% (0.86 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN ILE 79 9.22 +/- 1.17 1.006% * 0.1318% (0.37 0.02 0.02) = 0.001% HB3 LEU 68 - HN ILE 79 9.57 +/- 1.08 0.395% * 0.3095% (0.86 0.02 0.02) = 0.001% QG2 THR 14 - HN ILE 79 10.52 +/- 1.15 0.342% * 0.3200% (0.89 0.02 0.02) = 0.001% QG2 THR 2 - HN ILE 79 14.71 +/- 1.14 0.030% * 0.3207% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ILE 79 11.46 +/- 1.24 0.145% * 0.0495% (0.14 0.02 0.39) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.01 A, kept. Peak 69 (8.11, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 4.43: T HN GLU- 8 - HN ILE 79 2.05 +/- 0.35 99.990% * 98.6631% (0.68 10.00 2.00 4.43) = 100.000% kept T HN LEU 71 - HN ILE 79 12.19 +/- 0.55 0.004% * 0.8868% (0.61 10.00 0.02 0.02) = 0.000% HN ASP- 54 - HN ILE 79 12.22 +/- 0.82 0.004% * 0.0255% (0.18 1.00 0.02 0.02) = 0.000% HN GLY 25 - HN ILE 79 14.09 +/- 0.61 0.002% * 0.0531% (0.37 1.00 0.02 0.02) = 0.000% HN THR 2 - HN ILE 79 19.50 +/- 1.30 0.000% * 0.1291% (0.89 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ILE 79 37.56 +/-10.51 0.000% * 0.1158% (0.80 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 79 70.20 +/-14.57 0.000% * 0.1265% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 70 (0.71, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 7.18, residual support = 256.8: QD1 ILE 79 - HN ILE 79 4.05 +/- 0.29 66.145% * 90.2552% (0.88 7.45 267.50) = 95.938% kept QG2 VAL 73 - HN ILE 79 4.86 +/- 0.74 28.098% * 8.9807% (0.87 0.75 3.41) = 4.055% kept QD2 LEU 35 - HN ILE 79 6.91 +/- 0.89 3.746% * 0.0377% (0.14 0.02 0.02) = 0.002% QG2 THR 10 - HN ILE 79 8.26 +/- 0.95 1.241% * 0.0841% (0.31 0.02 0.12) = 0.002% QD1 LEU 57 - HN ILE 79 9.83 +/- 1.00 0.380% * 0.2422% (0.88 0.02 0.02) = 0.001% QG1 VAL 82 - HN ILE 79 10.11 +/- 0.46 0.282% * 0.1581% (0.58 0.02 0.02) = 0.001% QG2 VAL 4 - HN ILE 79 11.91 +/- 0.48 0.107% * 0.2422% (0.88 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 71 (4.85, 9.19, 127.38 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 7.83, residual support = 267.5: O HA ILE 79 - HN ILE 79 2.92 +/- 0.01 99.641% * 99.7113% (0.86 10.0 7.83 267.50) = 100.000% kept HA THR 10 - HN ILE 79 7.83 +/- 0.71 0.322% * 0.0977% (0.84 1.0 0.02 0.12) = 0.000% HA ASP- 54 - HN ILE 79 13.76 +/- 1.55 0.015% * 0.0863% (0.74 1.0 0.02 0.02) = 0.000% HA ASN 12 - HN ILE 79 12.88 +/- 0.80 0.015% * 0.0544% (0.47 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN ILE 79 14.19 +/- 0.33 0.008% * 0.0503% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 72 (9.45, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.612, support = 0.02, residual support = 0.117: T HN THR 10 - HN ILE 79 7.19 +/- 1.00 100.000% *100.0000% (0.61 10.00 0.02 0.12) = 100.000% kept Distance limit 5.01 A violated in 17 structures by 2.18 A, eliminated. Peak unassigned. Peak 73 (1.89, 9.19, 127.38 ppm): 12 chemical-shift based assignments, quality = 0.443, support = 0.02, residual support = 0.02: QB GLU- 60 - HN ILE 79 9.33 +/- 1.67 39.115% * 4.5064% (0.28 0.02 0.02) = 37.130% kept HB2 LYS+ 58 - HN ILE 79 9.13 +/- 0.86 35.799% * 1.9760% (0.12 0.02 0.02) = 14.900% kept HB VAL 39 - HN ILE 79 12.98 +/- 1.42 4.737% * 11.6911% (0.71 0.02 0.02) = 11.667% kept QB GLU- 101 - HN ILE 79 24.53 +/- 7.66 3.044% * 14.0904% (0.86 0.02 0.02) = 9.035% kept HG3 GLU- 3 - HN ILE 79 14.62 +/- 0.52 2.064% * 14.5680% (0.89 0.02 0.02) = 6.335% kept QB GLU- 89 - HN ILE 79 17.40 +/- 3.35 1.595% * 12.6648% (0.77 0.02 0.02) = 4.255% kept HB3 LYS+ 33 - HN ILE 79 14.94 +/- 1.10 1.852% * 10.6021% (0.65 0.02 0.02) = 4.136% kept HB2 LYS+ 66 - HN ILE 79 15.63 +/- 1.83 2.388% * 7.1068% (0.43 0.02 0.02) = 3.574% kept HB3 GLN 56 - HN ILE 79 13.07 +/- 0.90 4.761% * 2.8894% (0.18 0.02 0.02) = 2.898% kept HB2 LYS+ 69 - HN ILE 79 14.44 +/- 0.62 2.287% * 4.9803% (0.30 0.02 0.02) = 2.399% kept QB GLU- 98 - HN ILE 79 21.02 +/- 5.24 1.135% * 9.4451% (0.58 0.02 0.02) = 2.258% kept QB GLU- 94 - HN ILE 79 18.27 +/- 3.56 1.223% * 5.4797% (0.33 0.02 0.02) = 1.412% kept Distance limit 5.10 A violated in 20 structures by 2.42 A, eliminated. Peak unassigned. Peak 74 (5.12, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.623, support = 0.02, residual support = 11.5: HA PHE 51 - HN ILE 79 8.30 +/- 0.55 72.163% * 20.9825% (0.43 0.02 20.26) = 56.532% kept HA THR 11 - HN ILE 79 10.31 +/- 0.91 23.119% * 43.0114% (0.89 0.02 0.02) = 37.126% kept HA MET 46 - HN ILE 79 13.12 +/- 0.43 4.718% * 36.0061% (0.74 0.02 0.02) = 6.342% kept Distance limit 5.50 A violated in 20 structures by 2.32 A, eliminated. Peak unassigned. Peak 75 (7.66, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (4.65, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (1.21, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (3.23, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (5.10, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 6.64, residual support = 74.5: O HA MET 46 - HN ARG+ 47 2.36 +/- 0.08 99.864% * 99.9491% (0.37 10.0 6.64 74.53) = 100.000% kept HA THR 11 - HN ARG+ 47 7.81 +/- 1.16 0.136% * 0.0509% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 84 (9.06, 9.06, 127.03 ppm): 1 diagonal assignment: HN ARG+ 47 - HN ARG+ 47 (0.58) kept Peak 85 (1.65, 9.06, 127.03 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 6.57, residual support = 207.1: O HB2 ARG+ 47 - HN ARG+ 47 2.82 +/- 0.51 99.729% * 99.0167% (0.48 10.0 6.57 207.09) = 100.000% kept QD LYS+ 92 - HN ARG+ 47 12.55 +/- 2.71 0.154% * 0.1141% (0.56 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ARG+ 47 11.88 +/- 1.94 0.051% * 0.0464% (0.23 1.0 0.02 0.02) = 0.000% HB2 LEU 7 - HN ARG+ 47 12.94 +/- 0.59 0.018% * 0.1170% (0.57 1.0 0.02 0.02) = 0.000% HG LEU 7 - HN ARG+ 47 14.72 +/- 0.94 0.008% * 0.0990% (0.48 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - HN ARG+ 47 19.42 +/- 4.96 0.007% * 0.0750% (0.37 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 47 15.48 +/- 0.89 0.006% * 0.0750% (0.37 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 47 15.06 +/- 1.12 0.007% * 0.0651% (0.32 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 47 14.78 +/- 0.67 0.008% * 0.0422% (0.21 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 47 14.08 +/- 0.72 0.012% * 0.0202% (0.10 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HN ARG+ 47 57.96 +/-12.14 0.000% * 0.0898% (0.44 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HN ARG+ 47 61.10 +/-12.67 0.000% * 0.1226% (0.60 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HN ARG+ 47 64.29 +/-13.57 0.000% * 0.1170% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.53, 9.06, 127.03 ppm): 9 chemical-shift based assignments, quality = 0.365, support = 0.0199, residual support = 1.1: QD LYS+ 32 - HN ARG+ 47 7.03 +/- 1.11 65.888% * 10.1202% (0.37 0.02 0.02) = 66.844% kept HG LEU 61 - HN ARG+ 47 9.07 +/- 2.50 27.534% * 10.1202% (0.37 0.02 3.88) = 27.933% kept HG2 LYS+ 66 - HN ARG+ 47 15.92 +/- 1.97 1.044% * 15.4026% (0.56 0.02 0.02) = 1.611% kept HB3 LYS+ 58 - HN ARG+ 47 14.08 +/- 0.72 1.272% * 12.2277% (0.44 0.02 0.02) = 1.559% kept HG12 ILE 9 - HN ARG+ 47 12.33 +/- 1.43 3.409% * 3.3020% (0.12 0.02 0.02) = 1.129% kept HD3 LYS+ 20 - HN ARG+ 47 16.55 +/- 1.28 0.517% * 10.1202% (0.37 0.02 0.02) = 0.524% kept QD LYS+ 21 - HN ARG+ 47 19.00 +/- 0.97 0.216% * 13.9369% (0.50 0.02 0.02) = 0.302% HB3 LYS+ 69 - HN ARG+ 47 20.61 +/- 0.70 0.119% * 8.1217% (0.29 0.02 0.02) = 0.097% QD LYS+ 118 - HN ARG+ 47 59.45 +/-12.51 0.001% * 16.6484% (0.60 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 19 structures by 2.41 A, eliminated. Peak unassigned. Peak 87 (8.62, 9.06, 127.03 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 8.66, residual support = 44.1: T HN VAL 82 - HN ARG+ 47 2.18 +/- 0.55 99.631% * 99.7036% (0.58 10.00 8.66 44.13) = 100.000% kept HN LEU 61 - HN ARG+ 47 8.94 +/- 1.22 0.361% * 0.0997% (0.58 1.00 0.02 3.88) = 0.000% HN LEU 57 - HN ARG+ 47 14.34 +/- 0.71 0.006% * 0.0750% (0.44 1.00 0.02 0.02) = 0.000% HN GLU- 19 - HN ARG+ 47 16.12 +/- 1.10 0.002% * 0.0204% (0.12 1.00 0.02 0.02) = 0.000% HN MET 1 - HN ARG+ 47 28.45 +/- 1.56 0.000% * 0.1013% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 88 (1.84, 9.06, 127.03 ppm): 9 chemical-shift based assignments, quality = 0.296, support = 5.93, residual support = 66.1: HB3 MET 46 - HN ARG+ 47 4.13 +/- 0.27 50.834% * 66.9572% (0.27 7.24 74.53) = 72.460% kept HB VAL 82 - HN ARG+ 47 4.30 +/- 0.60 41.524% * 31.1052% (0.37 2.49 44.13) = 27.496% kept QB LYS+ 32 - HN ARG+ 47 6.26 +/- 0.86 5.873% * 0.2503% (0.37 0.02 0.02) = 0.031% HG2 LYS+ 32 - HN ARG+ 47 9.06 +/- 1.03 0.609% * 0.4044% (0.59 0.02 0.02) = 0.005% HB2 LEU 35 - HN ARG+ 47 8.75 +/- 0.63 0.621% * 0.2669% (0.39 0.02 0.02) = 0.004% HG LEU 35 - HN ARG+ 47 9.89 +/- 1.02 0.345% * 0.2669% (0.39 0.02 0.02) = 0.002% HB2 LEU 50 - HN ARG+ 47 11.59 +/- 0.69 0.113% * 0.4126% (0.60 0.02 0.02) = 0.001% HG3 PRO 17 - HN ARG+ 47 13.66 +/- 1.50 0.053% * 0.2336% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 47 14.83 +/- 1.12 0.027% * 0.1029% (0.15 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 89 (2.00, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 6.61, residual support = 74.5: HG3 MET 46 - HN ARG+ 47 3.73 +/- 0.36 97.358% * 97.5632% (0.50 6.61 74.53) = 99.994% kept HG3 GLU- 60 - HN ARG+ 47 8.87 +/- 2.39 1.629% * 0.2285% (0.39 0.02 0.29) = 0.004% HB ILE 9 - HN ARG+ 47 10.97 +/- 1.73 0.433% * 0.3462% (0.59 0.02 0.02) = 0.002% HB ILE 79 - HN ARG+ 47 10.58 +/- 0.48 0.229% * 0.1090% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ARG+ 47 13.24 +/- 0.85 0.064% * 0.3168% (0.54 0.02 0.02) = 0.000% HG2 PRO 17 - HN ARG+ 47 14.32 +/- 2.05 0.086% * 0.1584% (0.27 0.02 0.02) = 0.000% QB MET 18 - HN ARG+ 47 11.87 +/- 1.17 0.145% * 0.0699% (0.12 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 47 15.55 +/- 1.18 0.025% * 0.3168% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 47 17.53 +/- 1.10 0.012% * 0.3409% (0.58 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 47 18.82 +/- 4.23 0.016% * 0.1090% (0.19 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 47 24.19 +/- 4.57 0.003% * 0.3532% (0.60 0.02 0.02) = 0.000% HB VAL 114 - HN ARG+ 47 54.87 +/-11.15 0.000% * 0.0881% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.04 A, kept. Peak 90 (0.85, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.402, support = 7.33, residual support = 33.2: QG2 VAL 84 - HN ARG+ 47 3.04 +/- 0.92 76.358% * 46.7896% (0.39 7.90 36.16) = 85.903% kept QG2 THR 10 - HN ARG+ 47 4.82 +/- 0.84 13.889% * 29.7273% (0.44 4.41 6.61) = 9.927% kept QG1 VAL 84 - HN ARG+ 47 4.94 +/- 0.75 7.790% * 22.2294% (0.56 2.63 36.16) = 4.164% kept QG2 ILE 9 - HN ARG+ 47 8.23 +/- 1.17 0.641% * 0.1642% (0.54 0.02 0.02) = 0.003% QG2 VAL 39 - HN ARG+ 47 7.44 +/- 0.79 0.443% * 0.1589% (0.52 0.02 0.02) = 0.002% QG2 ILE 79 - HN ARG+ 47 7.05 +/- 0.35 0.626% * 0.1111% (0.37 0.02 0.02) = 0.002% QD1 ILE 9 - HN ARG+ 47 9.94 +/- 1.12 0.146% * 0.1767% (0.58 0.02 0.02) = 0.001% QD2 LEU 37 - HN ARG+ 47 12.96 +/- 1.10 0.022% * 0.1732% (0.57 0.02 0.02) = 0.000% QD1 LEU 68 - HN ARG+ 47 12.80 +/- 0.69 0.019% * 0.1795% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HN ARG+ 47 11.73 +/- 0.39 0.026% * 0.1258% (0.41 0.02 0.02) = 0.000% QD1 LEU 7 - HN ARG+ 47 11.82 +/- 0.76 0.028% * 0.0821% (0.27 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 47 14.58 +/- 1.30 0.010% * 0.0821% (0.27 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 91 (0.68, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.406, support = 6.56, residual support = 43.0: QG1 VAL 82 - HN ARG+ 47 2.65 +/- 0.91 89.412% * 78.1546% (0.41 6.62 44.13) = 96.962% kept QG2 THR 10 - HN ARG+ 47 4.82 +/- 0.84 10.223% * 21.4165% (0.17 4.41 6.61) = 3.038% kept QD1 LEU 31 - HN ARG+ 47 8.50 +/- 1.01 0.179% * 0.0765% (0.13 0.02 0.02) = 0.000% QD1 ILE 79 - HN ARG+ 47 8.56 +/- 0.52 0.086% * 0.0856% (0.15 0.02 0.02) = 0.000% QD1 LEU 57 - HN ARG+ 47 8.85 +/- 1.25 0.086% * 0.0856% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HN ARG+ 47 11.67 +/- 0.81 0.014% * 0.0955% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HN ARG+ 47 19.24 +/- 0.67 0.001% * 0.0856% (0.15 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.596, support = 6.82, residual support = 74.1: HG2 MET 46 - HN ARG+ 47 3.44 +/- 0.73 80.721% * 94.0663% (0.60 6.88 74.53) = 98.987% kept HB VAL 84 - HN ARG+ 47 5.03 +/- 0.76 14.543% * 5.2991% (0.13 1.74 36.16) = 1.005% kept HG2 GLN 49 - HN ARG+ 47 7.18 +/- 1.49 3.585% * 0.1553% (0.34 0.02 3.61) = 0.007% HB2 GLN 49 - HN ARG+ 47 7.65 +/- 0.71 1.012% * 0.0846% (0.19 0.02 3.61) = 0.001% QG GLU- 94 - HN ARG+ 47 14.34 +/- 3.10 0.119% * 0.2532% (0.56 0.02 0.02) = 0.000% HB3 TYR 22 - HN ARG+ 47 15.09 +/- 0.80 0.017% * 0.0480% (0.11 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 47 20.19 +/- 0.98 0.003% * 0.0935% (0.21 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.01 A, kept. Peak 93 (4.66, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.556, support = 8.01, residual support = 207.1: O HA ARG+ 47 - HN ARG+ 47 2.88 +/- 0.02 99.833% * 99.6193% (0.56 10.0 8.01 207.09) = 100.000% kept HA LEU 61 - HN ARG+ 47 9.63 +/- 1.27 0.113% * 0.1079% (0.60 1.0 0.02 3.88) = 0.000% HA PRO 17 - HN ARG+ 47 11.81 +/- 1.36 0.029% * 0.0611% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN ARG+ 47 13.59 +/- 1.43 0.012% * 0.0444% (0.25 1.0 0.02 0.02) = 0.000% HA SER 67 - HN ARG+ 47 16.65 +/- 1.36 0.003% * 0.1079% (0.60 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ARG+ 47 14.97 +/- 1.20 0.006% * 0.0405% (0.23 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ARG+ 47 15.56 +/- 1.05 0.004% * 0.0189% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 94 (4.86, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.586, support = 1.75, residual support = 1.8: HA ASP- 83 - HN ARG+ 47 4.04 +/- 0.26 93.362% * 83.5049% (0.59 1.77 1.75) = 98.837% kept HA THR 10 - HN ARG+ 47 7.00 +/- 1.32 6.144% * 14.8678% (0.25 0.75 6.61) = 1.158% kept HA ILE 79 - HN ARG+ 47 9.84 +/- 0.28 0.487% * 0.7370% (0.46 0.02 0.02) = 0.005% HA ASP- 54 - HN ARG+ 47 20.67 +/- 1.29 0.006% * 0.8903% (0.56 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 95 (5.26, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 4.13, residual support = 8.27: HA ALA 81 - HN ARG+ 47 3.68 +/- 0.65 99.982% * 99.2102% (0.29 4.13 8.27) = 100.000% kept HA TYR 22 - HN ARG+ 47 17.29 +/- 0.82 0.018% * 0.7898% (0.48 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 1 structures by 0.07 A, kept. Peak 96 (1.35, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.534, support = 7.3, residual support = 189.1: HG3 ARG+ 47 - HN ARG+ 47 4.27 +/- 0.49 62.638% * 83.9084% (0.57 7.58 207.09) = 91.039% kept QG2 THR 10 - HN ARG+ 47 4.82 +/- 0.84 35.453% * 14.5847% (0.17 4.41 6.61) = 8.956% kept HB3 LEU 35 - HN ARG+ 47 8.53 +/- 0.60 1.159% * 0.1513% (0.39 0.02 0.02) = 0.003% HB3 LEU 28 - HN ARG+ 47 12.25 +/- 1.42 0.123% * 0.2257% (0.58 0.02 0.02) = 0.000% HG LEU 28 - HN ARG+ 47 10.60 +/- 1.37 0.345% * 0.0722% (0.19 0.02 0.02) = 0.000% HB3 LEU 7 - HN ARG+ 47 12.84 +/- 0.60 0.094% * 0.1788% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ARG+ 47 14.21 +/- 1.18 0.054% * 0.2257% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 47 14.08 +/- 0.72 0.054% * 0.1501% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ARG+ 47 14.30 +/- 1.21 0.053% * 0.0583% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ARG+ 47 15.91 +/- 0.74 0.027% * 0.0722% (0.19 0.02 0.02) = 0.000% QG LYS+ 109 - HN ARG+ 47 37.93 +/- 8.16 0.000% * 0.2213% (0.57 0.02 0.02) = 0.000% QG LYS+ 120 - HN ARG+ 47 63.37 +/-13.49 0.000% * 0.1513% (0.39 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 97 (7.25, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.601, support = 6.8, residual support = 74.5: HN MET 46 - HN ARG+ 47 4.58 +/- 0.04 83.812% * 99.7726% (0.60 6.80 74.53) = 99.991% kept QE PHE 91 - HN ARG+ 47 9.18 +/- 3.89 15.566% * 0.0454% (0.09 0.02 0.02) = 0.008% HN ASP- 63 - HN ARG+ 47 11.21 +/- 1.12 0.492% * 0.0817% (0.17 0.02 0.16) = 0.000% QD PHE 16 - HN ARG+ 47 13.95 +/- 1.07 0.130% * 0.1003% (0.21 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 98 (1.04, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.598, support = 4.41, residual support = 6.61: QG2 THR 10 - HN ARG+ 47 4.82 +/- 0.84 85.466% * 99.3600% (0.60 4.41 6.61) = 99.976% kept QG2 THR 62 - HN ARG+ 47 8.50 +/- 2.33 13.215% * 0.1262% (0.17 0.02 0.02) = 0.020% QD2 LEU 71 - HN ARG+ 47 11.23 +/- 1.14 0.727% * 0.2569% (0.34 0.02 0.02) = 0.002% HB3 LEU 50 - HN ARG+ 47 11.48 +/- 0.64 0.593% * 0.2569% (0.34 0.02 0.02) = 0.002% Distance limit 5.17 A violated in 1 structures by 0.10 A, kept. Peak 99 (0.72, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 8.2, residual support = 322.8: QD1 LEU 57 - HN LEU 57 4.17 +/- 0.07 97.405% * 98.9164% (0.77 8.20 322.82) = 99.996% kept QD1 ILE 79 - HN LEU 57 9.27 +/- 0.87 0.946% * 0.2411% (0.77 0.02 0.02) = 0.002% QG2 VAL 73 - HN LEU 57 11.16 +/- 1.00 0.295% * 0.2322% (0.74 0.02 0.02) = 0.001% QG2 ILE 48 - HN LEU 57 9.50 +/- 1.07 0.837% * 0.0693% (0.22 0.02 0.02) = 0.001% QG1 VAL 82 - HN LEU 57 11.14 +/- 0.93 0.312% * 0.1143% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 57 13.42 +/- 2.06 0.161% * 0.0997% (0.32 0.02 0.02) = 0.000% QD2 LEU 35 - HN LEU 57 15.72 +/- 0.61 0.035% * 0.0858% (0.27 0.02 0.02) = 0.000% QG2 VAL 4 - HN LEU 57 19.97 +/- 0.84 0.008% * 0.2411% (0.77 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 100 (1.17, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.75, residual support = 322.8: O HB3 LEU 57 - HN LEU 57 2.56 +/- 0.13 99.979% * 99.5825% (0.88 10.0 8.75 322.82) = 100.000% kept QG2 THR 10 - HN LEU 57 13.42 +/- 2.06 0.008% * 0.0780% (0.69 1.0 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 57 44.81 +/-12.27 0.005% * 0.0985% (0.87 1.0 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN LEU 57 15.36 +/- 1.76 0.003% * 0.0970% (0.86 1.0 0.02 0.02) = 0.000% HG13 ILE 48 - HN LEU 57 13.72 +/- 0.85 0.005% * 0.0343% (0.30 1.0 0.02 0.02) = 0.000% QG2 THR 42 - HN LEU 57 21.79 +/- 0.70 0.000% * 0.0529% (0.47 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - HN LEU 57 64.51 +/-14.62 0.000% * 0.0569% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.58, 8.61, 126.56 ppm): 10 chemical-shift based assignments, quality = 0.841, support = 8.95, residual support = 322.8: O HB2 LEU 57 - HN LEU 57 2.43 +/- 0.12 98.444% * 99.3499% (0.84 10.0 8.95 322.82) = 99.999% kept QD LYS+ 58 - HN LEU 57 6.21 +/- 1.38 1.050% * 0.1050% (0.89 1.0 0.02 185.26) = 0.001% HB3 LYS+ 58 - HN LEU 57 6.28 +/- 0.25 0.356% * 0.0469% (0.40 1.0 0.02 185.26) = 0.000% HB3 GLN 49 - HN LEU 57 8.15 +/- 1.14 0.136% * 0.0595% (0.50 1.0 0.02 43.61) = 0.000% HG2 ARG+ 47 - HN LEU 57 11.81 +/- 1.63 0.010% * 0.1048% (0.89 1.0 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 57 14.42 +/- 2.03 0.003% * 0.0553% (0.47 1.0 0.02 0.02) = 0.000% QD LYS+ 69 - HN LEU 57 16.89 +/- 1.64 0.001% * 0.0471% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 57 24.06 +/- 1.07 0.000% * 0.0993% (0.84 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 57 57.12 +/-13.91 0.000% * 0.1029% (0.87 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 57 27.31 +/- 0.83 0.000% * 0.0292% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 102 (4.41, 8.61, 126.56 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 8.87, residual support = 83.5: O HA GLN 56 - HN LEU 57 2.64 +/- 0.27 99.851% * 99.4677% (0.87 10.0 8.87 83.48) = 100.000% kept HA1 GLY 59 - HN LEU 57 8.09 +/- 0.28 0.146% * 0.1006% (0.88 1.0 0.02 147.72) = 0.000% HA ASP- 70 - HN LEU 57 16.56 +/- 1.91 0.002% * 0.0534% (0.47 1.0 0.02 0.02) = 0.000% HB THR 42 - HN LEU 57 24.27 +/- 0.81 0.000% * 0.0937% (0.82 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN LEU 57 22.48 +/- 0.94 0.000% * 0.0455% (0.40 1.0 0.02 0.02) = 0.000% HA SER 103 - HN LEU 57 36.23 +/- 8.10 0.000% * 0.0697% (0.61 1.0 0.02 0.02) = 0.000% HA SER 113 - HN LEU 57 58.56 +/-14.98 0.000% * 0.0813% (0.71 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 57 51.36 +/-13.79 0.000% * 0.0226% (0.20 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 57 45.02 +/-11.28 0.000% * 0.0656% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 103 (8.60, 8.61, 126.56 ppm): 1 diagonal assignment: HN LEU 57 - HN LEU 57 (0.87) kept Peak 104 (3.42, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.611, support = 8.5, residual support = 322.8: O HA LEU 57 - HN LEU 57 2.85 +/- 0.06 100.000% *100.0000% (0.61 10.0 8.50 322.82) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.92, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.889, support = 7.47, residual support = 83.5: HB3 GLN 56 - HN LEU 57 3.26 +/- 0.78 99.913% * 99.0245% (0.89 7.47 83.48) = 100.000% kept HB2 LEU 71 - HN LEU 57 13.38 +/- 1.50 0.056% * 0.1091% (0.37 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 57 20.34 +/- 4.94 0.011% * 0.2449% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 57 17.51 +/- 2.23 0.011% * 0.2216% (0.74 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 57 19.90 +/- 2.07 0.004% * 0.1926% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 57 22.20 +/- 0.88 0.002% * 0.1609% (0.54 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 57 21.64 +/- 1.44 0.003% * 0.0465% (0.16 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.03 A, kept. Peak 106 (7.00, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.797, support = 6.83, residual support = 153.5: QE PHE 51 - HN LEU 57 3.87 +/- 0.61 99.561% * 99.8285% (0.80 6.83 153.48) = 99.999% kept HD2 HIS 80 - HN LEU 57 10.21 +/- 1.12 0.439% * 0.1715% (0.47 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.03 A, kept. Peak 107 (0.13, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 8.47, residual support = 322.8: QD2 LEU 57 - HN LEU 57 4.08 +/- 0.13 100.000% *100.0000% (0.84 8.47 322.82) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 108 (2.10, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 7.95, residual support = 83.5: HG3 GLN 56 - HN LEU 57 4.50 +/- 0.24 99.937% * 99.5388% (0.84 7.95 83.48) = 100.000% kept HB2 LEU 28 - HN LEU 57 17.08 +/- 1.36 0.040% * 0.2625% (0.88 0.02 0.02) = 0.000% HB VAL 43 - HN LEU 57 19.57 +/- 1.45 0.017% * 0.0994% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN LEU 57 22.76 +/- 0.85 0.006% * 0.0994% (0.33 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.36 A, kept. Peak 109 (0.96, 8.61, 126.56 ppm): 5 chemical-shift based assignments, quality = 0.646, support = 8.46, residual support = 322.8: HG LEU 57 - HN LEU 57 4.41 +/- 0.07 99.626% * 99.1561% (0.65 8.46 322.82) = 99.999% kept QG2 THR 10 - HN LEU 57 13.42 +/- 2.06 0.229% * 0.3109% (0.86 0.02 0.02) = 0.001% HG3 ARG+ 74 - HN LEU 57 15.32 +/- 2.03 0.092% * 0.2216% (0.61 0.02 0.02) = 0.000% QG2 VAL 43 - HN LEU 57 16.79 +/- 0.72 0.034% * 0.2216% (0.61 0.02 0.02) = 0.000% QG2 THR 41 - HN LEU 57 19.10 +/- 2.05 0.018% * 0.0897% (0.25 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 110 (6.71, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.712, support = 8.49, residual support = 153.5: QD PHE 51 - HN LEU 57 3.92 +/- 0.64 99.953% * 99.7094% (0.71 8.49 153.48) = 100.000% kept QD TYR 5 - HN LEU 57 15.32 +/- 0.99 0.047% * 0.2906% (0.88 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.07 A, kept. Peak 113 (2.31, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 8.06, residual support = 83.5: HG2 GLN 56 - HN LEU 57 4.23 +/- 0.62 100.000% *100.0000% (0.88 8.06 83.48) = 100.000% kept Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 114 (9.38, 9.38, 126.12 ppm): 1 diagonal assignment: HN GLN 49 - HN GLN 49 (0.79) kept Peak 115 (4.94, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 6.3, residual support = 55.4: O HA ILE 48 - HN GLN 49 2.20 +/- 0.04 99.993% * 99.8323% (0.84 10.0 6.30 55.35) = 100.000% kept HA GLU- 19 - HN GLN 49 11.75 +/- 1.00 0.005% * 0.1091% (0.92 1.0 0.02 0.02) = 0.000% HA ASP- 6 - HN GLN 49 13.19 +/- 0.42 0.002% * 0.0586% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.24, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.477, support = 6.59, residual support = 180.8: O HB2 GLN 49 - HN GLN 49 3.19 +/- 0.51 67.718% * 79.9401% (0.49 10.0 6.48 180.83) = 90.106% kept HG2 GLN 49 - HN GLN 49 3.86 +/- 0.62 30.201% * 19.6724% (0.32 1.0 7.59 180.83) = 9.889% kept HG2 MET 46 - HN GLN 49 6.57 +/- 1.26 1.972% * 0.1363% (0.84 1.0 0.02 0.02) = 0.004% HB VAL 84 - HN GLN 49 10.72 +/- 0.67 0.058% * 0.0625% (0.39 1.0 0.02 0.02) = 0.000% HB3 TYR 22 - HN GLN 49 11.38 +/- 0.60 0.038% * 0.0518% (0.32 1.0 0.02 0.02) = 0.000% QG GLU- 94 - HN GLN 49 16.53 +/- 3.44 0.011% * 0.1103% (0.68 1.0 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLN 49 17.32 +/- 0.73 0.003% * 0.0266% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.74, 9.38, 126.12 ppm): 8 chemical-shift based assignments, quality = 0.868, support = 6.92, residual support = 53.7: QG2 ILE 48 - HN GLN 49 2.90 +/- 0.46 75.716% * 76.4189% (0.89 7.02 55.35) = 96.880% kept QD1 ILE 79 - HN GLN 49 3.84 +/- 0.53 16.819% * 8.7955% (0.16 4.36 4.69) = 2.477% kept QD1 LEU 61 - HN GLN 49 5.80 +/- 1.16 2.580% * 11.7687% (0.46 2.10 0.63) = 0.508% kept QG2 THR 10 - HN GLN 49 6.29 +/- 1.27 2.974% * 2.6752% (0.38 0.57 0.02) = 0.133% QD1 LEU 57 - HN GLN 49 6.16 +/- 0.81 1.291% * 0.0403% (0.16 0.02 43.61) = 0.001% QD2 LEU 35 - HN GLN 49 8.18 +/- 0.65 0.189% * 0.2256% (0.92 0.02 0.02) = 0.001% QG2 VAL 73 - HN GLN 49 7.18 +/- 0.72 0.428% * 0.0355% (0.15 0.02 0.02) = 0.000% QG2 VAL 4 - HN GLN 49 15.72 +/- 0.51 0.003% * 0.0403% (0.16 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.61, 9.38, 126.12 ppm): 13 chemical-shift based assignments, quality = 0.682, support = 7.5, residual support = 180.8: O HB3 GLN 49 - HN GLN 49 3.01 +/- 0.50 91.496% * 94.6665% (0.68 10.0 7.50 180.83) = 99.979% kept HB3 LYS+ 58 - HN GLN 49 8.16 +/- 0.62 0.346% * 4.7323% (0.29 1.0 2.37 0.02) = 0.019% HG2 ARG+ 47 - HN GLN 49 5.56 +/- 1.22 5.297% * 0.0258% (0.19 1.0 0.02 3.61) = 0.002% HB2 ARG+ 47 - HN GLN 49 6.26 +/- 0.77 2.236% * 0.0228% (0.16 1.0 0.02 3.61) = 0.001% HB VAL 73 - HN GLN 49 9.59 +/- 0.56 0.123% * 0.0738% (0.53 1.0 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLN 49 8.80 +/- 0.64 0.214% * 0.0402% (0.29 1.0 0.02 43.61) = 0.000% QD LYS+ 66 - HN GLN 49 12.09 +/- 1.98 0.074% * 0.0996% (0.72 1.0 0.02 0.02) = 0.000% QD LYS+ 58 - HN GLN 49 9.32 +/- 0.63 0.166% * 0.0228% (0.16 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLN 49 14.03 +/- 2.09 0.025% * 0.0686% (0.49 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN GLN 49 15.14 +/- 1.01 0.009% * 0.0489% (0.35 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLN 49 17.61 +/- 0.70 0.003% * 0.1258% (0.91 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN GLN 49 14.80 +/- 0.83 0.010% * 0.0402% (0.29 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLN 49 53.48 +/-11.48 0.000% * 0.0325% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 119 (5.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 6.57, residual support = 26.3: HA ALA 81 - HN GLN 49 3.73 +/- 0.45 80.636% * 62.5735% (0.94 6.64 19.85) = 87.505% kept HA LEU 50 - HN GLN 49 4.83 +/- 0.11 19.334% * 37.2629% (0.61 6.11 71.73) = 12.495% kept HA TYR 22 - HN GLN 49 14.17 +/- 0.61 0.030% * 0.1636% (0.82 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 120 (4.84, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.816, support = 3.56, residual support = 4.65: HA ILE 79 - HN GLN 49 3.86 +/- 0.33 93.642% * 86.3022% (0.82 3.59 4.69) = 99.124% kept HA THR 10 - HN GLN 49 6.83 +/- 1.15 5.589% * 12.7461% (0.94 0.46 0.02) = 0.874% kept HA ASN 12 - HN GLN 49 10.39 +/- 0.89 0.312% * 0.3812% (0.65 0.02 0.02) = 0.001% HA ASP- 83 - HN GLN 49 9.80 +/- 0.43 0.430% * 0.1893% (0.32 0.02 0.02) = 0.001% HA ASP- 54 - HN GLN 49 15.21 +/- 1.14 0.028% * 0.3812% (0.65 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 121 (2.04, 9.38, 126.12 ppm): 12 chemical-shift based assignments, quality = 0.92, support = 7.42, residual support = 173.0: HG3 GLN 49 - HN GLN 49 3.92 +/- 0.86 75.067% * 74.2881% (0.94 7.64 180.83) = 95.530% kept HB ILE 79 - HN GLN 49 5.61 +/- 0.41 11.016% * 19.2916% (0.61 3.06 4.69) = 3.641% kept HG3 GLU- 60 - HN GLN 49 6.86 +/- 2.09 8.888% * 5.4256% (0.29 1.80 5.95) = 0.826% kept HG3 MET 46 - HN GLN 49 7.33 +/- 1.02 3.991% * 0.0341% (0.16 0.02 0.02) = 0.002% QB MET 18 - HN GLN 49 10.83 +/- 0.77 0.240% * 0.1561% (0.75 0.02 0.02) = 0.001% HB2 LEU 31 - HN GLN 49 9.81 +/- 1.20 0.533% * 0.0542% (0.26 0.02 0.02) = 0.000% HB2 GLN 56 - HN GLN 49 12.17 +/- 0.63 0.120% * 0.0602% (0.29 0.02 0.02) = 0.000% HB VAL 38 - HN GLN 49 12.49 +/- 0.88 0.108% * 0.0542% (0.26 0.02 0.02) = 0.000% QG MET 96 - HN GLN 49 18.33 +/- 2.80 0.012% * 0.1881% (0.91 0.02 0.02) = 0.000% HB VAL 97 - HN GLN 49 20.31 +/- 3.75 0.012% * 0.1800% (0.87 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLN 49 20.51 +/- 4.20 0.015% * 0.1261% (0.61 0.02 0.02) = 0.000% HB VAL 114 - HN GLN 49 56.97 +/-12.22 0.000% * 0.1416% (0.68 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 122 (3.31, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 6.68, residual support = 112.0: HB2 HIS 80 - HN GLN 49 3.58 +/- 0.61 98.808% * 99.4832% (0.92 6.68 112.03) = 99.997% kept QB TYR 77 - HN GLN 49 8.17 +/- 0.31 1.096% * 0.2205% (0.68 0.02 0.02) = 0.002% HD2 ARG+ 74 - HN GLN 49 15.59 +/- 0.96 0.030% * 0.2432% (0.75 0.02 0.02) = 0.000% HA ARG+ 74 - HN GLN 49 13.34 +/- 0.49 0.065% * 0.0532% (0.16 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.03 A, kept. Peak 123 (6.99, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 6.5, residual support = 102.8: HD2 HIS 80 - HN GLN 49 4.67 +/- 0.88 68.706% * 82.7562% (0.87 6.86 112.03) = 91.332% kept QE PHE 51 - HN GLN 49 5.58 +/- 0.77 31.294% * 17.2438% (0.46 2.71 5.90) = 8.668% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 126 (1.26, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.697, support = 3.28, residual support = 33.8: HG LEU 50 - HN GLN 49 7.17 +/- 0.29 10.611% * 65.6648% (0.93 4.83 71.73) = 44.379% kept HG13 ILE 79 - HN GLN 49 5.95 +/- 0.66 35.909% * 18.6164% (0.53 2.40 4.69) = 42.578% kept QG2 THR 10 - HN GLN 49 6.29 +/- 1.27 33.253% * 3.9310% (0.47 0.57 0.02) = 8.326% kept HB3 LEU 61 - HN GLN 49 8.13 +/- 1.28 8.963% * 4.5061% (0.53 0.58 0.63) = 2.572% kept HB3 LYS+ 58 - HN GLN 49 8.16 +/- 0.62 4.923% * 6.5694% (0.19 2.37 0.02) = 2.060% kept HG LEU 31 - HN GLN 49 8.57 +/- 1.13 4.433% * 0.2689% (0.92 0.02 0.02) = 0.076% HB3 LEU 31 - HN GLN 49 10.22 +/- 1.42 1.722% * 0.0684% (0.23 0.02 0.02) = 0.008% QG LYS+ 21 - HN GLN 49 14.58 +/- 0.66 0.156% * 0.0423% (0.15 0.02 0.02) = 0.000% QG LYS+ 99 - HN GLN 49 21.29 +/- 4.50 0.030% * 0.1553% (0.53 0.02 0.02) = 0.000% QB ALA 116 - HN GLN 49 52.25 +/-11.02 0.001% * 0.1774% (0.61 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.02 A, kept. Peak 128 (4.65, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.916, support = 2.43, residual support = 3.51: HA ARG+ 47 - HN GLN 49 5.89 +/- 0.16 77.144% * 85.3964% (0.92 2.50 3.61) = 96.757% kept HA LEU 61 - HN GLN 49 7.76 +/- 0.76 17.273% * 12.6149% (0.79 0.43 0.63) = 3.200% kept HA PRO 17 - HN GLN 49 10.45 +/- 1.37 3.431% * 0.6249% (0.84 0.02 0.02) = 0.031% HA SER 67 - HN GLN 49 13.40 +/- 1.28 0.643% * 0.5820% (0.79 0.02 0.02) = 0.005% HA ASP- 15 - HN GLN 49 14.65 +/- 1.84 0.454% * 0.5325% (0.72 0.02 0.02) = 0.004% HA MET 18 - HN GLN 49 13.08 +/- 0.98 0.710% * 0.0943% (0.13 0.02 0.02) = 0.001% HA THR 42 - HN GLN 49 14.67 +/- 0.77 0.346% * 0.1551% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.21 A, kept. Peak 129 (0.63, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.481, support = 4.19, residual support = 21.4: O QB ALA 24 - HN ALA 24 2.10 +/- 0.09 98.390% * 67.3995% (0.48 10.0 4.16 21.34) = 99.232% kept QG1 VAL 4 - HN ALA 24 4.31 +/- 0.32 1.577% * 32.5298% (0.57 1.0 8.08 29.87) = 0.767% kept QD1 LEU 31 - HN ALA 24 8.46 +/- 1.05 0.030% * 0.0224% (0.16 1.0 0.02 0.02) = 0.000% QD1 ILE 48 - HN ALA 24 12.10 +/- 0.80 0.003% * 0.0332% (0.24 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 16.21 +/- 1.03 0.001% * 0.0152% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.53, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 3.87, residual support = 22.7: O HA PRO 23 - HN ALA 24 2.27 +/- 0.05 99.995% * 99.4074% (0.57 10.0 3.87 22.67) = 100.000% kept HA LYS+ 20 - HN ALA 24 12.27 +/- 0.26 0.004% * 0.0949% (0.54 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ALA 24 21.75 +/- 0.88 0.000% * 0.0926% (0.53 1.0 0.02 0.02) = 0.000% HB THR 10 - HN ALA 24 18.16 +/- 1.27 0.000% * 0.0250% (0.14 1.0 0.02 0.02) = 0.000% HB THR 11 - HN ALA 24 21.03 +/- 1.02 0.000% * 0.0568% (0.33 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ALA 24 23.87 +/- 1.80 0.000% * 0.0949% (0.54 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN ALA 24 28.78 +/- 6.97 0.000% * 0.0488% (0.28 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ALA 24 26.43 +/- 6.15 0.000% * 0.0310% (0.18 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 24 26.06 +/- 4.70 0.000% * 0.0412% (0.24 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 24 28.15 +/- 2.68 0.000% * 0.0899% (0.52 1.0 0.02 0.02) = 0.000% HA THR 14 - HN ALA 24 24.62 +/- 0.74 0.000% * 0.0176% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.59, 8.00, 125.97 ppm): 4 chemical-shift based assignments, quality = 0.575, support = 3.75, residual support = 21.3: O HA ALA 24 - HN ALA 24 2.84 +/- 0.04 95.418% * 99.8116% (0.57 10.0 3.75 21.34) = 99.999% kept HA2 GLY 25 - HN ALA 24 4.73 +/- 0.13 4.572% * 0.0249% (0.14 1.0 0.02 26.02) = 0.001% HA LYS+ 32 - HN ALA 24 13.42 +/- 0.91 0.009% * 0.0646% (0.37 1.0 0.02 0.02) = 0.000% HD3 PRO 17 - HN ALA 24 21.57 +/- 1.15 0.001% * 0.0989% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 132 (4.37, 8.00, 125.97 ppm): 10 chemical-shift based assignments, quality = 0.563, support = 6.6, residual support = 29.4: HA VAL 4 - HN ALA 24 2.80 +/- 0.47 95.900% * 66.2212% (0.56 6.65 29.87) = 98.527% kept HB2 SER 67 - HN ALA 24 5.61 +/- 0.57 2.862% * 33.1571% (0.50 3.76 0.54) = 1.472% kept HA LYS+ 69 - HN ALA 24 6.26 +/- 0.35 1.072% * 0.0314% (0.09 0.02 43.51) = 0.001% HA ASP- 70 - HN ALA 24 9.97 +/- 0.35 0.069% * 0.0507% (0.14 0.02 8.02) = 0.000% HA ALA 65 - HN ALA 24 12.21 +/- 1.15 0.026% * 0.1233% (0.35 0.02 0.02) = 0.000% HA LYS+ 66 - HN ALA 24 10.82 +/- 0.46 0.046% * 0.0402% (0.11 0.02 0.02) = 0.000% HA ASP- 30 - HN ALA 24 13.03 +/- 0.34 0.014% * 0.0627% (0.18 0.02 0.02) = 0.000% HA LYS+ 58 - HN ALA 24 16.83 +/- 1.85 0.004% * 0.1476% (0.42 0.02 0.02) = 0.000% HA ASN 29 - HN ALA 24 14.43 +/- 0.63 0.008% * 0.0507% (0.14 0.02 0.02) = 0.000% HA ARG+ 110 - HN ALA 24 49.18 +/-11.43 0.000% * 0.1151% (0.33 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 133 (7.99, 8.00, 125.97 ppm): 1 diagonal assignment: HN ALA 24 - HN ALA 24 (0.53) kept Peak 134 (8.85, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.555, support = 8.31, residual support = 60.5: T HN TYR 5 - HN ALA 24 4.11 +/- 0.29 99.954% * 99.8856% (0.55 10.00 8.31 60.53) = 100.000% kept HN MET 18 - HN ALA 24 17.18 +/- 0.53 0.020% * 0.0791% (0.44 1.00 0.02 0.02) = 0.000% HN THR 62 - HN ALA 24 16.49 +/- 1.16 0.026% * 0.0353% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.94, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.0886, support = 5.29, residual support = 22.7: HG3 PRO 23 - HN ALA 24 5.07 +/- 0.12 96.135% * 92.0863% (0.09 5.30 22.67) = 99.917% kept HB2 LEU 71 - HN ALA 24 9.15 +/- 0.62 3.040% * 2.2080% (0.56 0.02 0.74) = 0.076% HB2 LYS+ 66 - HN ALA 24 12.10 +/- 0.84 0.585% * 0.5015% (0.13 0.02 0.02) = 0.003% HB3 GLU- 19 - HN ALA 24 15.44 +/- 0.52 0.127% * 2.1308% (0.54 0.02 0.02) = 0.003% HB2 MET 46 - HN ALA 24 19.03 +/- 0.88 0.036% * 0.8454% (0.22 0.02 0.02) = 0.000% HB3 GLN 56 - HN ALA 24 21.19 +/- 1.13 0.019% * 1.1851% (0.30 0.02 0.02) = 0.000% QB GLU- 94 - HN ALA 24 22.70 +/- 4.81 0.026% * 0.6953% (0.18 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ALA 24 19.40 +/- 0.55 0.031% * 0.3476% (0.09 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 1 structures by 0.70 A, kept. Peak 136 (1.77, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.395, support = 4.97, residual support = 41.8: QB GLU- 3 - HN ALA 24 3.19 +/- 0.61 98.552% * 97.4443% (0.39 4.97 41.75) = 99.996% kept QD1 LEU 71 - HN ALA 24 7.78 +/- 0.74 1.000% * 0.2559% (0.26 0.02 0.74) = 0.003% HB3 LYS+ 66 - HN ALA 24 11.27 +/- 0.61 0.110% * 0.5270% (0.53 0.02 0.02) = 0.001% HB3 LEU 71 - HN ALA 24 10.04 +/- 1.08 0.210% * 0.1130% (0.11 0.02 0.74) = 0.000% HD2 LYS+ 20 - HN ALA 24 13.56 +/- 0.92 0.035% * 0.5400% (0.54 0.02 0.02) = 0.000% HB2 LEU 61 - HN ALA 24 16.00 +/- 1.51 0.014% * 0.5709% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ALA 24 12.11 +/- 0.84 0.053% * 0.1000% (0.10 0.02 0.02) = 0.000% QB ARG+ 78 - HN ALA 24 14.10 +/- 0.41 0.025% * 0.2143% (0.22 0.02 0.02) = 0.000% QB LYS+ 109 - HN ALA 24 40.78 +/-10.09 0.001% * 0.2347% (0.24 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.01 A, kept. Peak 137 (2.33, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.245, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN ALA 24 17.05 +/- 2.14 83.356% * 45.7878% (0.24 0.02 0.02) = 80.879% kept HG2 GLN 56 - HN ALA 24 22.86 +/- 1.74 16.644% * 54.2122% (0.28 0.02 0.02) = 19.121% kept Distance limit 4.41 A violated in 20 structures by 12.09 A, eliminated. Peak unassigned. Peak 138 (7.84, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.452, support = 0.02, residual support = 0.02: HN GLY 53 - HN ALA 24 18.46 +/- 1.03 80.578% * 41.7713% (0.44 0.02 0.02) = 78.562% kept HN VAL 97 - HN ALA 24 26.17 +/- 6.20 19.357% * 47.4120% (0.50 0.02 0.02) = 21.421% kept HN LYS+ 118 - HN ALA 24 69.90 +/-12.19 0.066% * 10.8168% (0.11 0.02 0.02) = 0.017% Distance limit 4.69 A violated in 20 structures by 13.06 A, eliminated. Peak unassigned. Peak 139 (4.22, 8.00, 125.97 ppm): 12 chemical-shift based assignments, quality = 0.414, support = 5.5, residual support = 40.5: HA GLU- 3 - HN ALA 24 4.28 +/- 0.35 83.195% * 66.5081% (0.42 5.63 41.75) = 96.998% kept HA THR 2 - HN ALA 24 6.35 +/- 0.66 9.085% * 12.0340% (0.28 1.52 0.13) = 1.917% kept HB THR 2 - HN ALA 24 8.18 +/- 0.98 2.417% * 14.7586% (0.55 0.94 0.13) = 0.625% kept HA MET 26 - HN ALA 24 6.89 +/- 0.17 5.151% * 5.0905% (0.09 2.03 27.10) = 0.460% HA1 GLY 76 - HN ALA 24 12.60 +/- 0.35 0.134% * 0.1458% (0.26 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 24 27.06 +/- 6.48 0.006% * 0.3138% (0.55 0.02 0.02) = 0.000% HB THR 85 - HN ALA 24 25.75 +/- 1.11 0.002% * 0.3076% (0.54 0.02 0.02) = 0.000% HA LYS+ 92 - HN ALA 24 28.18 +/- 3.61 0.001% * 0.3138% (0.55 0.02 0.02) = 0.000% HA GLU- 101 - HN ALA 24 29.87 +/- 7.23 0.003% * 0.1337% (0.24 0.02 0.02) = 0.000% HA GLU- 94 - HN ALA 24 26.30 +/- 5.99 0.004% * 0.0502% (0.09 0.02 0.02) = 0.000% HA THR 85 - HN ALA 24 27.20 +/- 0.93 0.001% * 0.0724% (0.13 0.02 0.02) = 0.000% HA ALA 116 - HN ALA 24 65.57 +/-12.13 0.000% * 0.2716% (0.48 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 140 (6.43, 8.00, 125.97 ppm): 1 chemical-shift based assignment, quality = 0.516, support = 4.64, residual support = 60.5: QE TYR 5 - HN ALA 24 4.34 +/- 0.36 100.000% *100.0000% (0.52 4.64 60.53) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (7.42, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.575, support = 5.77, residual support = 27.1: HN MET 26 - HN ALA 24 4.30 +/- 0.14 99.989% * 99.4615% (0.57 5.77 27.10) = 100.000% kept HE21 GLN 49 - HN ALA 24 20.04 +/- 1.46 0.011% * 0.2505% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HN ALA 24 69.59 +/-13.29 0.000% * 0.2881% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.13, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.573, support = 3.86, residual support = 45.4: HB3 LEU 68 - HN ALA 24 4.65 +/- 1.09 72.272% * 77.2379% (0.57 4.14 50.03) = 90.624% kept QG2 THR 2 - HN ALA 24 5.82 +/- 1.24 27.286% * 21.1612% (0.56 1.15 0.13) = 9.374% kept HB3 LYS+ 20 - HN ALA 24 11.46 +/- 0.36 0.243% * 0.3353% (0.52 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN ALA 24 15.16 +/- 0.75 0.047% * 0.3731% (0.57 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 16.21 +/- 1.03 0.034% * 0.3233% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 24 13.92 +/- 0.36 0.076% * 0.1154% (0.18 0.02 0.02) = 0.000% QG2 THR 14 - HN ALA 24 18.74 +/- 0.94 0.013% * 0.3706% (0.57 0.02 0.02) = 0.000% QG2 THR 11 - HN ALA 24 16.22 +/- 0.94 0.030% * 0.0832% (0.13 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.03 A, kept. Peak 144 (4.21, 8.34, 125.55 ppm): 10 chemical-shift based assignments, quality = 0.47, support = 4.24, residual support = 30.5: O HA THR 2 - HN GLU- 3 2.16 +/- 0.02 77.536% * 59.5904% (0.50 10.0 3.90 24.59) = 84.310% kept O HA GLU- 3 - HN GLU- 3 2.71 +/- 0.19 21.524% * 39.9447% (0.33 10.0 6.06 62.50) = 15.689% kept HB THR 2 - HN GLU- 3 4.54 +/- 0.12 0.939% * 0.0813% (0.68 1.0 0.02 24.59) = 0.001% HA1 GLY 76 - HN GLU- 3 13.70 +/- 1.07 0.001% * 0.0564% (0.47 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 3 29.86 +/- 6.71 0.000% * 0.0813% (0.68 1.0 0.02 0.02) = 0.000% HB THR 85 - HN GLU- 3 29.71 +/- 1.35 0.000% * 0.0627% (0.52 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLU- 3 31.92 +/- 3.59 0.000% * 0.0813% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN GLU- 3 32.42 +/- 7.73 0.000% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% HA THR 85 - HN GLU- 3 31.21 +/- 1.11 0.000% * 0.0337% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 3 67.24 +/-12.52 0.000% * 0.0498% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.12, 8.34, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 3.73, residual support = 24.6: QG2 THR 2 - HN GLU- 3 3.03 +/- 0.40 99.762% * 96.9822% (0.68 3.73 24.59) = 99.999% kept HB3 LEU 68 - HN GLU- 3 8.75 +/- 0.94 0.205% * 0.4842% (0.63 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN GLU- 3 13.48 +/- 0.58 0.016% * 0.5199% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN GLU- 3 15.83 +/- 0.47 0.006% * 0.2553% (0.33 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN GLU- 3 17.81 +/- 1.26 0.003% * 0.4842% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 3 19.13 +/- 0.95 0.002% * 0.4593% (0.60 0.02 0.02) = 0.000% QG2 THR 14 - HN GLU- 3 20.98 +/- 0.87 0.001% * 0.5142% (0.67 0.02 0.02) = 0.000% QG2 THR 11 - HN GLU- 3 18.73 +/- 1.07 0.002% * 0.1969% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN GLU- 3 17.97 +/- 0.85 0.003% * 0.1038% (0.13 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.79, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.612, support = 5.7, residual support = 62.5: O QB GLU- 3 - HN GLU- 3 3.08 +/- 0.12 99.972% * 99.7416% (0.61 10.0 5.70 62.50) = 100.000% kept HB3 LYS+ 66 - HN GLU- 3 15.11 +/- 1.18 0.010% * 0.0719% (0.44 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLU- 3 14.98 +/- 1.03 0.009% * 0.0675% (0.41 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN GLU- 3 16.37 +/- 1.01 0.005% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 3 20.23 +/- 1.93 0.002% * 0.0457% (0.28 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN GLU- 3 18.33 +/- 0.93 0.002% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN GLU- 3 22.61 +/- 0.94 0.001% * 0.0343% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.01 A, kept. Peak 147 (4.78, 8.34, 125.55 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLU- 3 20.66 +/- 1.07 100.000% *100.0000% (0.13 0.02 0.02) = 100.000% kept Distance limit 4.13 A violated in 20 structures by 16.53 A, eliminated. Peak unassigned. Peak 148 (0.65, 8.34, 125.55 ppm): 5 chemical-shift based assignments, quality = 0.366, support = 4.72, residual support = 40.4: QG1 VAL 4 - HN GLU- 3 4.91 +/- 0.36 48.292% * 64.7365% (0.44 4.71 39.58) = 63.835% kept QB ALA 24 - HN GLU- 3 4.77 +/- 0.85 51.383% * 34.4676% (0.23 4.75 41.75) = 36.163% kept QD1 LEU 31 - HN GLU- 3 11.83 +/- 1.03 0.265% * 0.3250% (0.52 0.02 0.02) = 0.002% QD1 ILE 48 - HN GLU- 3 15.46 +/- 0.91 0.047% * 0.3814% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 3 19.13 +/- 0.95 0.013% * 0.0894% (0.14 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.02 A, kept. Peak 149 (2.19, 8.34, 125.55 ppm): 13 chemical-shift based assignments, quality = 0.673, support = 5.49, residual support = 62.1: HG2 GLU- 3 - HN GLU- 3 3.85 +/- 0.86 92.447% * 87.7739% (0.68 5.51 62.50) = 99.387% kept HG2 PRO 23 - HN GLU- 3 6.83 +/- 0.75 5.043% * 9.7803% (0.21 1.97 2.62) = 0.604% kept HB2 MET 26 - HN GLU- 3 8.93 +/- 0.51 0.933% * 0.3101% (0.66 0.02 0.02) = 0.004% HB2 LEU 68 - HN GLU- 3 9.22 +/- 1.09 0.976% * 0.2881% (0.61 0.02 0.02) = 0.003% HG LEU 68 - HN GLU- 3 10.06 +/- 1.03 0.546% * 0.3101% (0.66 0.02 0.02) = 0.002% HG3 GLU- 19 - HN GLU- 3 16.49 +/- 0.75 0.023% * 0.2881% (0.61 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 3 26.75 +/- 6.01 0.005% * 0.2333% (0.50 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 3 22.29 +/- 1.02 0.004% * 0.2333% (0.50 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 3 29.08 +/- 7.09 0.003% * 0.2573% (0.55 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 3 19.11 +/- 1.04 0.010% * 0.0563% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 3 21.22 +/- 0.69 0.005% * 0.1096% (0.23 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 3 28.50 +/- 2.66 0.001% * 0.3101% (0.66 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLU- 3 22.63 +/- 1.26 0.004% * 0.0496% (0.11 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.05 A, kept. Peak 150 (8.34, 8.34, 125.55 ppm): 1 diagonal assignment: HN GLU- 3 - HN GLU- 3 (0.66) kept Peak 152 (4.08, 8.34, 125.55 ppm): 6 chemical-shift based assignments, quality = 0.679, support = 0.02, residual support = 5.5: HA1 GLY 25 - HN GLU- 3 8.04 +/- 0.70 99.733% * 25.5090% (0.68 0.02 5.51) = 99.853% kept HB2 SER 45 - HN GLU- 3 27.23 +/- 0.72 0.072% * 22.9281% (0.61 0.02 0.02) = 0.065% HA1 GLY 40 - HN GLU- 3 25.72 +/- 0.93 0.104% * 7.1082% (0.19 0.02 0.02) = 0.029% HA THR 106 - HN GLU- 3 41.88 +/-10.41 0.050% * 14.4741% (0.39 0.02 0.02) = 0.028% HB THR 106 - HN GLU- 3 42.54 +/-10.41 0.041% * 15.5064% (0.41 0.02 0.02) = 0.025% HA LYS+ 120 - HN GLU- 3 77.45 +/-13.09 0.000% * 14.4741% (0.39 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 20 structures by 3.80 A, eliminated. Peak unassigned. Peak 153 (4.36, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.495, support = 4.73, residual support = 39.6: HA VAL 4 - HN GLU- 3 4.32 +/- 0.34 97.056% * 97.7191% (0.50 4.73 39.58) = 99.988% kept HB2 SER 67 - HN GLU- 3 9.23 +/- 0.82 1.159% * 0.5676% (0.68 0.02 0.02) = 0.007% HA LYS+ 69 - HN GLU- 3 9.21 +/- 1.11 1.641% * 0.2339% (0.28 0.02 0.02) = 0.004% HA ALA 65 - HN GLU- 3 16.06 +/- 1.00 0.045% * 0.5251% (0.63 0.02 0.02) = 0.000% HA LYS+ 66 - HN GLU- 3 14.59 +/- 0.76 0.070% * 0.2769% (0.33 0.02 0.02) = 0.000% HA ASN 29 - HN GLU- 3 18.46 +/- 0.79 0.017% * 0.3221% (0.39 0.02 0.02) = 0.000% HA LYS+ 58 - HN GLU- 3 20.16 +/- 1.68 0.012% * 0.2135% (0.26 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 3 50.86 +/-12.04 0.000% * 0.1418% (0.17 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 154 (-1.14, 8.16, 125.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (4.79, 8.16, 125.14 ppm): 1 chemical-shift based assignment, quality = 0.0583, support = 0.02, residual support = 0.02: HA GLN 49 - HN ALA 116 62.62 +/-13.72 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 57.12 A, eliminated. Peak unassigned. Peak 156 (1.28, 8.16, 125.14 ppm): 11 chemical-shift based assignments, quality = 0.119, support = 1.0, residual support = 4.54: O QB ALA 116 - HN ALA 116 2.57 +/- 0.22 100.000% * 98.7925% (0.12 10.0 1.00 4.54) = 100.000% kept QG2 THR 10 - HN ALA 116 49.70 +/-10.90 0.000% * 0.0917% (0.06 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HN ALA 116 63.37 +/-13.06 0.000% * 0.1993% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HN ALA 116 42.68 +/- 3.14 0.000% * 0.1993% (0.12 1.0 0.02 0.02) = 0.000% HG LEU 50 - HN ALA 116 64.81 +/-14.12 0.000% * 0.1290% (0.08 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HN ALA 116 60.66 +/-11.86 0.000% * 0.0680% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 116 65.42 +/-14.50 0.000% * 0.0524% (0.03 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 116 61.31 +/-11.11 0.000% * 0.1665% (0.10 1.0 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 116 61.45 +/-11.42 0.000% * 0.0894% (0.05 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - HN ALA 116 56.94 +/-11.62 0.000% * 0.1369% (0.08 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 116 50.91 +/- 7.65 0.000% * 0.0748% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.78, 8.61, 125.36 ppm): 4 chemical-shift based assignments, quality = 0.317, support = 5.89, residual support = 135.5: QD1 LEU 61 - HN LEU 61 3.01 +/- 0.91 76.776% * 34.3727% (0.15 7.24 196.19) = 64.119% kept QD2 LEU 28 - HN LEU 61 4.61 +/- 1.64 22.745% * 64.9221% (0.61 3.49 27.00) = 35.878% kept QG2 THR 10 - HN LEU 61 10.16 +/- 2.34 0.402% * 0.2906% (0.47 0.02 0.02) = 0.003% QD2 LEU 7 - HN LEU 61 10.08 +/- 1.41 0.077% * 0.4145% (0.67 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 158 (4.88, 8.61, 125.36 ppm): 4 chemical-shift based assignments, quality = 0.5, support = 5.48, residual support = 35.8: O HA GLU- 60 - HN LEU 61 2.31 +/- 0.08 99.915% * 99.7667% (0.50 10.0 5.48 35.78) = 100.000% kept HA ILE 79 - HN LEU 61 8.38 +/- 1.45 0.079% * 0.0392% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 61 12.61 +/- 1.38 0.005% * 0.1280% (0.64 1.0 0.02 0.02) = 0.000% HA ASP- 54 - HN LEU 61 17.34 +/- 0.78 0.001% * 0.0661% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 159 (1.82, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.496, support = 0.02, residual support = 0.762: HB2 LEU 50 - HN LEU 61 6.92 +/- 1.43 67.830% * 9.8197% (0.33 0.02 1.41) = 53.360% kept HB3 MET 46 - HN LEU 61 10.65 +/- 1.63 8.505% * 25.9327% (0.87 0.02 0.02) = 17.669% kept HG2 LYS+ 32 - HN LEU 61 9.25 +/- 1.43 17.158% * 12.7355% (0.43 0.02 0.02) = 17.505% kept HG LEU 35 - HN LEU 61 12.01 +/- 1.86 3.259% * 23.4649% (0.79 0.02 0.02) = 6.126% kept HB2 LEU 35 - HN LEU 61 12.37 +/- 1.74 2.742% * 23.4649% (0.79 0.02 0.02) = 5.154% kept QB GLU- 3 - HN LEU 61 16.48 +/- 1.52 0.506% * 4.5822% (0.15 0.02 0.02) = 0.186% Distance limit 3.87 A violated in 19 structures by 2.55 A, eliminated. Peak unassigned. Peak 160 (2.34, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.865, support = 6.65, residual support = 35.8: HG2 GLU- 60 - HN LEU 61 3.89 +/- 0.38 100.000% *100.0000% (0.87 6.65 35.78) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 161 (1.55, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 7.95, residual support = 196.2: HG LEU 61 - HN LEU 61 3.20 +/- 0.73 94.809% * 98.4720% (0.71 7.95 196.19) = 99.995% kept HG2 ARG+ 47 - HN LEU 61 6.43 +/- 0.98 2.718% * 0.0689% (0.20 0.02 3.88) = 0.002% HG2 LYS+ 66 - HN LEU 61 8.59 +/- 1.34 0.778% * 0.1387% (0.40 0.02 0.02) = 0.001% QD LYS+ 58 - HN LEU 61 8.81 +/- 1.50 1.173% * 0.0771% (0.22 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LEU 61 9.05 +/- 0.85 0.421% * 0.1822% (0.52 0.02 0.02) = 0.001% QD LYS+ 69 - HN LEU 61 13.13 +/- 1.23 0.050% * 0.2856% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN LEU 61 14.32 +/- 1.29 0.031% * 0.2775% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 61 16.15 +/- 1.66 0.012% * 0.1272% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LEU 61 18.46 +/- 1.90 0.005% * 0.2477% (0.71 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 61 53.92 +/-11.57 0.002% * 0.0542% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN LEU 61 61.93 +/-12.70 0.000% * 0.0689% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.06 A, kept. Peak 162 (1.25, 8.61, 125.36 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 7.95, residual support = 196.2: O HB3 LEU 61 - HN LEU 61 3.39 +/- 0.51 96.854% * 99.7025% (0.87 10.0 7.95 196.19) = 99.999% kept HG LEU 31 - HN LEU 61 9.19 +/- 1.73 0.595% * 0.0814% (0.71 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 61 10.16 +/- 2.34 0.752% * 0.0551% (0.48 1.0 0.02 0.02) = 0.000% HG LEU 50 - HN LEU 61 9.21 +/- 1.34 0.533% * 0.0617% (0.54 1.0 0.02 1.41) = 0.000% HG13 ILE 79 - HN LEU 61 8.89 +/- 1.48 0.757% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 61 9.05 +/- 0.85 0.464% * 0.0163% (0.14 1.0 0.02 0.02) = 0.000% QG2 THR 85 - HN LEU 61 13.51 +/- 1.43 0.040% * 0.0314% (0.27 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 61 22.00 +/- 5.27 0.005% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 61 52.56 +/-10.92 0.000% * 0.0201% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 163 (1.04, 8.61, 125.36 ppm): 5 chemical-shift based assignments, quality = 0.335, support = 7.56, residual support = 59.1: QG2 THR 62 - HN LEU 61 3.67 +/- 0.78 73.710% * 75.4823% (0.33 7.94 62.52) = 94.444% kept QD2 LEU 71 - HN LEU 61 4.92 +/- 0.91 19.826% * 14.6184% (0.40 1.29 0.38) = 4.920% kept HB3 LEU 50 - HN LEU 61 6.65 +/- 1.27 3.891% * 9.3064% (0.40 0.82 1.41) = 0.615% kept QG2 THR 10 - HN LEU 61 10.16 +/- 2.34 2.573% * 0.5041% (0.88 0.02 0.02) = 0.022% QG2 THR 106 - HN LEU 61 33.82 +/- 6.84 0.001% * 0.0888% (0.15 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.61, 8.61, 125.36 ppm): 1 diagonal assignment: HN LEU 61 - HN LEU 61 (0.85) kept Peak 166 (9.11, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.875, support = 6.3, residual support = 30.6: T HN ILE 48 - HN LEU 61 4.68 +/- 1.28 99.785% * 99.9844% (0.87 10.00 6.30 30.62) = 100.000% kept HN ILE 9 - HN LEU 61 14.26 +/- 2.03 0.215% * 0.0156% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 2 structures by 0.25 A, kept. Peak 167 (2.19, 8.61, 125.36 ppm): 12 chemical-shift based assignments, quality = 0.245, support = 3.57, residual support = 30.6: HB ILE 48 - HN LEU 61 3.64 +/- 1.49 97.249% * 84.6570% (0.25 3.57 30.62) = 99.945% kept HG LEU 68 - HN LEU 61 10.30 +/- 2.02 1.289% * 1.7061% (0.88 0.02 0.02) = 0.027% HB2 LEU 68 - HN LEU 61 10.98 +/- 1.83 0.908% * 1.6723% (0.87 0.02 0.02) = 0.018% HB2 MET 26 - HN LEU 61 13.66 +/- 1.25 0.161% * 1.7061% (0.88 0.02 0.02) = 0.003% QG GLU- 89 - HN LEU 61 14.39 +/- 3.47 0.145% * 1.7061% (0.88 0.02 0.02) = 0.003% QG GLU- 98 - HN LEU 61 20.51 +/- 4.51 0.072% * 1.4799% (0.77 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LEU 61 14.57 +/- 1.60 0.070% * 0.8305% (0.43 0.02 0.02) = 0.001% HG3 GLU- 19 - HN LEU 61 18.83 +/- 2.24 0.023% * 1.6723% (0.87 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 61 18.94 +/- 1.90 0.018% * 1.6910% (0.87 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 61 17.20 +/- 1.71 0.027% * 0.9659% (0.50 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 61 17.68 +/- 1.25 0.032% * 0.3376% (0.17 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 61 24.32 +/- 4.69 0.007% * 1.5750% (0.81 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 2 structures by 0.26 A, kept. Peak 168 (2.05, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.641, support = 0.0198, residual support = 0.439: HG3 GLN 49 - HN LEU 61 7.44 +/- 1.70 56.055% * 14.6511% (0.71 0.02 0.63) = 68.168% kept HB2 LEU 31 - HN LEU 61 9.48 +/- 1.49 16.960% * 12.5684% (0.61 0.02 0.02) = 17.693% kept HB ILE 79 - HN LEU 61 9.64 +/- 1.70 14.147% * 4.5624% (0.22 0.02 0.02) = 5.358% kept HB2 GLN 56 - HN LEU 61 12.90 +/- 0.98 3.979% * 13.2864% (0.64 0.02 0.02) = 4.389% kept HB VAL 43 - HN LEU 61 12.20 +/- 2.76 6.300% * 4.5624% (0.22 0.02 0.02) = 2.386% kept HB VAL 38 - HN LEU 61 16.34 +/- 1.77 0.598% * 12.5684% (0.61 0.02 0.02) = 0.624% kept QG MET 96 - HN LEU 61 18.68 +/- 5.18 0.626% * 11.0977% (0.54 0.02 0.02) = 0.576% kept QB MET 18 - HN LEU 61 15.37 +/- 1.76 0.723% * 6.8671% (0.33 0.02 0.02) = 0.412% HB VAL 97 - HN LEU 61 20.80 +/- 5.93 0.380% * 9.6265% (0.46 0.02 0.02) = 0.303% QB LYS+ 99 - HN LEU 61 21.21 +/- 4.97 0.198% * 4.5624% (0.22 0.02 0.02) = 0.075% HB VAL 114 - HN LEU 61 57.43 +/-12.06 0.034% * 5.6473% (0.27 0.02 0.02) = 0.016% Distance limit 4.06 A violated in 18 structures by 2.55 A, eliminated. Peak unassigned. Peak 169 (0.53, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 5.4, residual support = 27.0: QD1 LEU 28 - HN LEU 61 4.27 +/- 1.25 100.000% *100.0000% (0.50 5.40 27.00) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.16 A, kept. Peak 171 (8.81, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 8.79, residual support = 62.5: HN THR 62 - HN LEU 61 3.70 +/- 0.91 99.832% * 99.5599% (0.43 8.79 62.52) = 99.999% kept HN ARG+ 78 - HN LEU 61 12.07 +/- 1.35 0.168% * 0.4401% (0.84 0.02 0.02) = 0.001% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.91, 8.92, 125.25 ppm): 1 diagonal assignment: HN LEU 7 - HN LEU 7 (0.92) kept Peak 173 (4.96, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.916, support = 5.85, residual support = 52.6: O HA ASP- 6 - HN LEU 7 2.26 +/- 0.01 98.370% * 99.8121% (0.92 10.0 5.85 52.57) = 99.999% kept HA GLU- 19 - HN LEU 7 4.65 +/- 0.51 1.623% * 0.0881% (0.81 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN LEU 7 11.45 +/- 0.45 0.006% * 0.0998% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 174 (1.66, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 7.77, residual support = 190.9: O HB2 LEU 7 - HN LEU 7 2.89 +/- 0.13 59.979% * 71.0390% (0.84 10.0 7.94 190.86) = 78.822% kept HG LEU 7 - HN LEU 7 3.30 +/- 0.77 39.982% * 28.6323% (0.95 1.0 7.13 190.86) = 21.178% kept QD LYS+ 99 - HN LEU 7 22.69 +/- 6.42 0.015% * 0.0812% (0.96 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LEU 7 11.09 +/- 0.85 0.021% * 0.0143% (0.17 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 7 16.64 +/- 0.94 0.002% * 0.0253% (0.30 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 7 22.52 +/- 3.15 0.000% * 0.0367% (0.43 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HN LEU 7 61.70 +/-12.11 0.000% * 0.0817% (0.97 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HN LEU 7 65.32 +/-12.81 0.000% * 0.0497% (0.59 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 7 68.71 +/-13.00 0.000% * 0.0399% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 175 (1.34, 8.92, 125.25 ppm): 12 chemical-shift based assignments, quality = 0.342, support = 6.81, residual support = 164.7: O HB3 LEU 7 - HN LEU 7 3.83 +/- 0.03 74.860% * 41.4912% (0.27 10.0 7.24 190.86) = 84.778% kept HB2 LYS+ 20 - HN LEU 7 4.98 +/- 0.53 18.214% * 25.7112% (0.81 1.0 4.13 17.61) = 12.782% kept HB3 LYS+ 21 - HN LEU 7 6.26 +/- 0.40 4.311% * 10.6891% (0.19 1.0 7.24 33.04) = 1.258% kept HG2 LYS+ 20 - HN LEU 7 7.02 +/- 0.39 2.031% * 21.2904% (0.70 1.0 3.93 17.61) = 1.180% kept HB3 LEU 35 - HN LEU 7 10.18 +/- 0.78 0.243% * 0.1489% (0.97 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 7 10.78 +/- 0.51 0.156% * 0.0465% (0.30 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 7 13.01 +/- 1.00 0.055% * 0.1195% (0.78 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 7 12.39 +/- 1.03 0.076% * 0.0844% (0.55 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HN LEU 7 13.59 +/- 0.90 0.041% * 0.1246% (0.81 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 7 16.38 +/- 0.77 0.013% * 0.0726% (0.47 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 7 40.29 +/-10.82 0.001% * 0.0726% (0.47 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 7 67.69 +/-12.93 0.000% * 0.1489% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 176 (5.38, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 6.92, residual support = 33.4: HA LYS+ 21 - HN LEU 7 3.54 +/- 0.37 93.439% * 83.1894% (0.84 6.97 33.04) = 98.601% kept HA TYR 5 - HN LEU 7 5.65 +/- 0.12 6.561% * 16.8106% (0.33 3.58 58.28) = 1.399% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 177 (0.84, 8.92, 125.25 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 0.521, residual support = 0.798: QD1 ILE 9 - HN LEU 7 4.43 +/- 0.53 62.817% * 26.6169% (0.81 0.52 0.91) = 77.444% kept QG2 ILE 79 - HN LEU 7 6.26 +/- 0.54 9.129% * 28.9344% (0.96 0.47 0.02) = 12.235% kept QG2 ILE 9 - HN LEU 7 7.36 +/- 1.06 5.609% * 37.0608% (0.89 0.65 0.91) = 9.628% kept QD1 LEU 68 - HN LEU 7 5.47 +/- 0.62 19.617% * 0.6985% (0.55 0.02 0.02) = 0.635% kept QD1 LEU 50 - HN LEU 7 8.37 +/- 0.83 1.885% * 0.2747% (0.22 0.02 0.02) = 0.024% QG2 THR 10 - HN LEU 7 10.78 +/- 0.51 0.306% * 0.8634% (0.68 0.02 0.02) = 0.012% QG2 VAL 39 - HN LEU 7 12.61 +/- 0.87 0.129% * 1.1670% (0.92 0.02 0.02) = 0.007% QD2 LEU 37 - HN LEU 7 11.80 +/- 1.11 0.193% * 0.6005% (0.47 0.02 0.02) = 0.005% HG LEU 71 - HN LEU 7 13.06 +/- 0.59 0.095% * 1.1388% (0.89 0.02 0.02) = 0.005% QD2 LEU 61 - HN LEU 7 13.31 +/- 1.63 0.168% * 0.3076% (0.24 0.02 0.02) = 0.002% QG2 VAL 84 - HN LEU 7 15.73 +/- 0.72 0.033% * 1.2310% (0.97 0.02 0.02) = 0.002% QG1 VAL 84 - HN LEU 7 17.40 +/- 0.92 0.019% * 1.1064% (0.87 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.01 A, kept. Peak 178 (2.77, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 5.26, residual support = 52.9: HB2 ASP- 6 - HN LEU 7 4.51 +/- 0.29 68.553% * 87.0866% (0.89 5.27 52.57) = 93.921% kept HB2 TYR 5 - HN LEU 7 5.21 +/- 0.33 31.379% * 12.3148% (0.13 5.08 58.28) = 6.079% kept HG2 GLU- 36 - HN LEU 7 15.23 +/- 0.93 0.052% * 0.2600% (0.70 0.02 0.02) = 0.000% QB ASN 88 - HN LEU 7 18.97 +/- 1.93 0.016% * 0.3386% (0.92 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 179 (5.16, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.894, support = 7.65, residual support = 190.9: O HA LEU 7 - HN LEU 7 2.93 +/- 0.00 99.987% * 99.9594% (0.89 10.0 7.65 190.86) = 100.000% kept HA PHE 51 - HN LEU 7 13.11 +/- 0.61 0.013% * 0.0406% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 180 (2.60, 8.92, 125.25 ppm): 8 chemical-shift based assignments, quality = 0.829, support = 5.02, residual support = 53.4: HB3 ASP- 6 - HN LEU 7 4.16 +/- 0.22 75.597% * 49.0439% (0.84 5.15 52.57) = 81.128% kept HB3 TYR 5 - HN LEU 7 5.19 +/- 0.22 21.110% * 39.7663% (0.78 4.52 58.28) = 18.369% kept HB3 ASP- 75 - HN LEU 7 7.64 +/- 0.57 2.212% * 10.3414% (0.97 0.94 2.00) = 0.501% kept QG MET 18 - HN LEU 7 9.24 +/- 0.44 0.695% * 0.0749% (0.33 0.02 0.02) = 0.001% HB3 HIS 80 - HN LEU 7 11.14 +/- 0.39 0.211% * 0.2118% (0.93 0.02 0.02) = 0.001% QE LYS+ 99 - HN LEU 7 23.45 +/- 6.51 0.133% * 0.1833% (0.81 0.02 0.02) = 0.001% QB ASN 29 - HN LEU 7 14.99 +/- 0.65 0.036% * 0.1758% (0.78 0.02 0.02) = 0.000% HB3 ASP- 93 - HN LEU 7 22.73 +/- 4.09 0.005% * 0.2026% (0.89 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 181 (1.51, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.657, support = 6.37, residual support = 31.5: QD LYS+ 21 - HN LEU 7 5.78 +/- 0.96 45.735% * 69.7363% (0.74 6.53 33.04) = 79.924% kept HB2 LYS+ 21 - HN LEU 7 5.93 +/- 0.60 38.797% * 15.6070% (0.15 7.24 33.04) = 15.174% kept HG12 ILE 9 - HN LEU 7 7.01 +/- 0.88 14.368% * 13.5987% (0.87 1.09 0.91) = 4.896% kept HB3 LYS+ 58 - HN LEU 7 12.39 +/- 1.03 0.450% * 0.2339% (0.81 0.02 0.02) = 0.003% QD LYS+ 32 - HN LEU 7 13.06 +/- 0.86 0.303% * 0.2643% (0.92 0.02 0.02) = 0.002% QG LYS+ 33 - HN LEU 7 14.52 +/- 0.78 0.155% * 0.1695% (0.59 0.02 0.02) = 0.001% HB3 ARG+ 47 - HN LEU 7 16.23 +/- 0.68 0.076% * 0.2029% (0.70 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LEU 7 15.39 +/- 1.07 0.116% * 0.0622% (0.22 0.02 0.02) = 0.000% QD LYS+ 118 - HN LEU 7 63.25 +/-12.28 0.000% * 0.1253% (0.43 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.03 A, kept. Peak 182 (8.75, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.471, support = 8.43, residual support = 17.6: HN LYS+ 20 - HN LEU 7 3.55 +/- 0.46 99.874% * 99.6663% (0.47 8.43 17.61) = 100.000% kept HN LYS+ 32 - HN LEU 7 11.30 +/- 0.79 0.126% * 0.3337% (0.67 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.52, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.842, support = 3.72, residual support = 17.3: HA LYS+ 20 - HN LEU 7 5.27 +/- 0.29 91.656% * 77.0901% (0.84 3.77 17.61) = 98.167% kept HA PRO 23 - HN LEU 7 8.33 +/- 0.39 6.411% * 20.5293% (0.97 0.87 0.02) = 1.829% kept HB THR 11 - HN LEU 7 13.47 +/- 1.09 0.374% * 0.3238% (0.67 0.02 0.02) = 0.002% HB THR 10 - HN LEU 7 11.35 +/- 0.59 0.996% * 0.0825% (0.17 0.02 0.02) = 0.001% HA TYR 100 - HN LEU 7 26.87 +/- 7.48 0.290% * 0.1769% (0.36 0.02 0.02) = 0.001% HA THR 41 - HN LEU 7 19.13 +/- 1.64 0.048% * 0.4671% (0.96 0.02 0.02) = 0.000% HA SER 45 - HN LEU 7 19.05 +/- 0.78 0.043% * 0.3937% (0.81 0.02 0.02) = 0.000% HA THR 14 - HN LEU 7 16.60 +/- 0.84 0.103% * 0.1175% (0.24 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 7 22.56 +/- 3.71 0.032% * 0.2480% (0.51 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 7 23.97 +/- 2.85 0.019% * 0.3774% (0.78 0.02 0.02) = 0.000% HA MET 96 - HN LEU 7 24.09 +/- 4.60 0.027% * 0.1938% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 185 (8.11, 8.92, 125.25 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 6.03, residual support = 49.4: T HN GLU- 8 - HN LEU 7 4.44 +/- 0.02 99.275% * 98.6631% (0.74 10.00 6.03 49.36) = 99.998% kept T HN LEU 71 - HN LEU 7 12.62 +/- 0.49 0.194% * 0.8868% (0.67 10.00 0.02 0.02) = 0.002% HN GLY 25 - HN LEU 7 11.10 +/- 0.38 0.417% * 0.0531% (0.40 1.00 0.02 0.02) = 0.000% HN THR 2 - HN LEU 7 15.41 +/- 1.09 0.066% * 0.1291% (0.97 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN LEU 7 16.19 +/- 0.93 0.045% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% HN THR 106 - HN LEU 7 37.81 +/-10.20 0.002% * 0.1158% (0.87 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN LEU 7 70.76 +/-14.00 0.000% * 0.1265% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.73, 8.73, 125.08 ppm): 1 diagonal assignment: HN LYS+ 20 - HN LYS+ 20 (0.89) kept Peak 188 (4.92, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 8.28, residual support = 86.8: O HA GLU- 19 - HN LYS+ 20 2.21 +/- 0.01 99.994% * 99.8860% (0.30 10.0 8.28 86.75) = 100.000% kept HA ILE 48 - HN LYS+ 20 11.70 +/- 0.81 0.005% * 0.0640% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 60 - HN LYS+ 20 15.48 +/- 1.78 0.001% * 0.0499% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 189 (1.34, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 9.15, residual support = 194.4: O HB2 LYS+ 20 - HN LYS+ 20 2.65 +/- 0.29 89.899% * 73.3874% (0.84 10.0 9.15 194.37) = 96.720% kept HG2 LYS+ 20 - HN LYS+ 20 4.11 +/- 0.32 8.570% * 26.1024% (0.67 1.0 8.98 194.37) = 3.279% kept HB3 LEU 7 - HN LYS+ 20 5.84 +/- 0.44 0.886% * 0.0261% (0.30 1.0 0.02 17.61) = 0.000% HB3 LEU 35 - HN LYS+ 20 8.73 +/- 1.02 0.118% * 0.0839% (0.96 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 20 6.63 +/- 0.49 0.458% * 0.0148% (0.17 1.0 0.02 120.50) = 0.000% QG2 THR 10 - HN LYS+ 20 9.40 +/- 0.73 0.057% * 0.0262% (0.30 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 20 15.09 +/- 0.90 0.003% * 0.0734% (0.84 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 20 14.59 +/- 0.97 0.004% * 0.0484% (0.55 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 20 15.48 +/- 1.05 0.003% * 0.0647% (0.74 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 20 16.43 +/- 0.93 0.002% * 0.0445% (0.51 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HN LYS+ 20 39.50 +/-10.50 0.000% * 0.0445% (0.51 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 20 66.65 +/-13.19 0.000% * 0.0839% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.12, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 9.24, residual support = 194.4: O HB3 LYS+ 20 - HN LYS+ 20 3.60 +/- 0.26 35.558% * 72.0806% (0.92 10.0 9.10 194.37) = 59.419% kept HG3 LYS+ 20 - HN LYS+ 20 3.23 +/- 0.57 63.556% * 27.5416% (0.74 1.0 9.46 194.37) = 40.580% kept HG3 ARG+ 78 - HN LYS+ 20 8.08 +/- 1.01 0.297% * 0.0523% (0.67 1.0 0.02 0.02) = 0.000% QG2 THR 11 - HN LYS+ 20 8.02 +/- 0.73 0.278% * 0.0493% (0.63 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 20 9.40 +/- 0.73 0.136% * 0.0678% (0.86 1.0 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 20 9.48 +/- 0.64 0.105% * 0.0610% (0.78 1.0 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 20 11.04 +/- 0.70 0.039% * 0.0523% (0.67 1.0 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 20 13.36 +/- 1.18 0.014% * 0.0636% (0.81 1.0 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 20 13.00 +/- 0.98 0.016% * 0.0313% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.99, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.694, support = 8.22, residual support = 84.5: HB2 GLU- 19 - HN LYS+ 20 3.75 +/- 0.08 85.708% * 78.9327% (0.70 8.40 86.75) = 96.312% kept HB ILE 9 - HN LYS+ 20 5.36 +/- 0.75 12.998% * 19.9157% (0.43 3.43 26.00) = 3.685% kept HG2 PRO 17 - HN LYS+ 20 8.91 +/- 0.51 0.546% * 0.2536% (0.95 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN LYS+ 20 9.48 +/- 0.92 0.381% * 0.0799% (0.30 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 20 11.62 +/- 0.66 0.101% * 0.2161% (0.81 0.02 0.02) = 0.000% HG3 PRO 23 - HN LYS+ 20 11.83 +/- 0.24 0.087% * 0.0971% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LYS+ 20 13.96 +/- 0.73 0.033% * 0.1569% (0.59 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 20 13.19 +/- 1.41 0.054% * 0.0645% (0.24 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LYS+ 20 14.04 +/- 0.85 0.033% * 0.0971% (0.36 0.02 0.02) = 0.000% HB2 MET 46 - HN LYS+ 20 13.09 +/- 1.12 0.055% * 0.0399% (0.15 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 20 26.17 +/- 7.23 0.005% * 0.1465% (0.55 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 192 (4.52, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 9.05, residual support = 194.4: O HA LYS+ 20 - HN LYS+ 20 2.94 +/- 0.01 99.902% * 99.0777% (0.67 10.0 9.05 194.37) = 100.000% kept HA PRO 23 - HN LYS+ 20 10.66 +/- 0.22 0.044% * 0.1331% (0.89 1.0 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 20 11.70 +/- 0.74 0.027% * 0.1251% (0.84 1.0 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 20 16.76 +/- 1.76 0.004% * 0.1414% (0.95 1.0 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 20 13.89 +/- 0.49 0.009% * 0.0593% (0.40 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN LYS+ 20 21.63 +/- 4.06 0.002% * 0.1047% (0.70 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 20 18.23 +/- 1.07 0.002% * 0.0933% (0.63 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 20 25.99 +/- 7.34 0.004% * 0.0321% (0.22 1.0 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 20 23.25 +/- 4.85 0.002% * 0.0875% (0.59 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 20 22.95 +/- 3.64 0.001% * 0.0875% (0.59 1.0 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 20 19.01 +/- 2.64 0.002% * 0.0223% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 20 23.46 +/- 2.99 0.001% * 0.0360% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 193 (2.24, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.361, support = 0.02, residual support = 34.9: HB3 TYR 22 - HN LYS+ 20 6.04 +/- 0.45 90.659% * 8.0639% (0.27 0.02 43.42) = 80.349% kept QG GLU- 94 - HN LYS+ 20 20.22 +/- 5.09 4.867% * 23.2238% (0.78 0.02 0.02) = 12.423% kept HG2 MET 46 - HN LYS+ 20 12.51 +/- 1.27 1.350% * 27.4356% (0.92 0.02 0.02) = 4.072% kept HB2 GLN 49 - HN LYS+ 20 13.36 +/- 1.27 0.852% * 13.0030% (0.43 0.02 0.02) = 1.218% kept HG2 PRO 23 - HN LYS+ 20 11.60 +/- 0.22 1.698% * 6.4571% (0.22 0.02 0.02) = 1.205% kept HG2 GLN 49 - HN LYS+ 20 14.55 +/- 0.94 0.491% * 11.9235% (0.40 0.02 0.02) = 0.643% kept HB VAL 84 - HN LYS+ 20 19.64 +/- 1.39 0.083% * 9.8932% (0.33 0.02 0.02) = 0.090% Distance limit 4.61 A violated in 19 structures by 1.22 A, eliminated. Peak unassigned. Peak 194 (7.55, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 11.2, residual support = 120.5: T HN LYS+ 21 - HN LYS+ 20 4.44 +/- 0.06 100.000% *100.0000% (0.89 10.00 11.19 120.50) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 195 (5.05, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 1.83, residual support = 2.02: HA GLU- 8 - HN LYS+ 20 3.29 +/- 0.60 100.000% *100.0000% (0.84 1.83 2.02) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.01 A, kept. Peak 196 (1.52, 8.73, 125.08 ppm): 10 chemical-shift based assignments, quality = 0.564, support = 5.39, residual support = 71.2: HG12 ILE 9 - HN LYS+ 20 4.32 +/- 0.87 66.493% * 27.0946% (0.59 4.28 26.00) = 66.972% kept HD3 LYS+ 20 - HN LYS+ 20 5.18 +/- 0.31 25.967% * 19.6257% (0.19 9.51 194.37) = 18.945% kept QD LYS+ 21 - HN LYS+ 20 6.85 +/- 0.98 7.222% * 52.4564% (0.95 5.13 120.50) = 14.082% kept QD LYS+ 32 - HN LYS+ 20 13.03 +/- 0.83 0.105% * 0.2045% (0.95 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 20 14.59 +/- 0.97 0.054% * 0.1663% (0.77 0.02 0.02) = 0.000% QG LYS+ 33 - HN LYS+ 20 13.74 +/- 0.72 0.073% * 0.0644% (0.30 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 20 15.95 +/- 1.01 0.027% * 0.0858% (0.40 0.02 0.02) = 0.000% HG LEU 61 - HN LYS+ 20 16.30 +/- 2.08 0.042% * 0.0413% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LYS+ 20 17.62 +/- 1.32 0.017% * 0.1016% (0.47 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 20 62.25 +/-12.42 0.000% * 0.1594% (0.74 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.85, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.926, support = 4.0, residual support = 25.9: QD1 ILE 9 - HN LYS+ 20 2.65 +/- 0.68 92.563% * 55.0297% (0.94 4.02 26.00) = 97.392% kept QD1 LEU 7 - HN LYS+ 20 5.35 +/- 0.67 3.624% * 24.9440% (0.43 3.93 17.61) = 1.728% kept QG2 ILE 9 - HN LYS+ 20 5.59 +/- 0.62 2.528% * 18.0872% (0.87 1.42 26.00) = 0.874% kept QD1 LEU 68 - HN LYS+ 20 7.48 +/- 0.69 0.402% * 0.2778% (0.95 0.02 0.02) = 0.002% QG2 ILE 79 - HN LYS+ 20 6.77 +/- 0.73 0.606% * 0.1719% (0.59 0.02 0.02) = 0.002% QD2 LEU 37 - HN LYS+ 20 9.75 +/- 1.38 0.075% * 0.2681% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 20 9.40 +/- 0.73 0.097% * 0.2086% (0.71 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 20 10.57 +/- 0.89 0.047% * 0.2459% (0.84 0.02 0.02) = 0.000% QD1 LEU 50 - HN LYS+ 20 10.58 +/- 0.85 0.044% * 0.1947% (0.67 0.02 0.02) = 0.000% QG2 VAL 84 - HN LYS+ 20 15.15 +/- 0.72 0.006% * 0.1834% (0.63 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 20 16.75 +/- 0.86 0.003% * 0.2616% (0.89 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 20 15.36 +/- 0.99 0.005% * 0.1271% (0.43 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 198 (8.88, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.354, support = 0.0199, residual support = 8.4: HN MET 18 - HN LYS+ 20 5.65 +/- 0.17 91.211% * 42.0965% (0.36 0.02 8.80) = 95.502% kept HN TYR 5 - HN LYS+ 20 8.50 +/- 0.44 8.348% * 19.6434% (0.17 0.02 0.02) = 4.079% kept HN VAL 43 - HN LYS+ 20 14.00 +/- 0.84 0.441% * 38.2601% (0.33 0.02 0.02) = 0.420% Distance limit 4.20 A violated in 20 structures by 1.37 A, eliminated. Peak unassigned. Peak 200 (1.76, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.269, support = 8.8, residual support = 194.3: HD2 LYS+ 20 - HN LYS+ 20 4.54 +/- 0.37 95.594% * 95.2996% (0.27 8.80 194.37) = 99.965% kept QB ARG+ 78 - HN LYS+ 20 8.37 +/- 0.83 2.882% * 0.7718% (0.96 0.02 0.02) = 0.024% HD2 LYS+ 34 - HN LYS+ 20 11.04 +/- 0.96 0.670% * 0.6504% (0.81 0.02 0.02) = 0.005% QD1 LEU 71 - HN LYS+ 20 11.97 +/- 1.65 0.400% * 0.7787% (0.97 0.02 0.02) = 0.003% HB2 LEU 37 - HN LYS+ 20 12.87 +/- 1.13 0.242% * 0.5037% (0.63 0.02 0.02) = 0.001% HB3 LEU 71 - HN LYS+ 20 14.30 +/- 1.13 0.117% * 0.6755% (0.84 0.02 0.02) = 0.001% HB2 LEU 61 - HN LYS+ 20 16.37 +/- 1.69 0.056% * 0.3491% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 20 17.86 +/- 1.95 0.038% * 0.1942% (0.24 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 20 38.83 +/-10.24 0.002% * 0.7770% (0.97 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 201 (9.13, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.967, support = 3.68, residual support = 26.0: HN ILE 9 - HN LYS+ 20 4.18 +/- 0.72 99.917% * 99.8789% (0.97 3.68 26.00) = 100.000% kept HN ILE 48 - HN LYS+ 20 14.33 +/- 0.80 0.083% * 0.1211% (0.22 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.03 A, kept. Peak 202 (9.10, 9.11, 125.01 ppm): 1 diagonal assignment: HN ILE 48 - HN ILE 48 (0.55) kept Peak 203 (4.66, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.466, support = 9.07, residual support = 55.9: O HA ARG+ 47 - HN ILE 48 2.28 +/- 0.08 96.813% * 88.6064% (0.47 10.0 9.10 56.11) = 99.590% kept HA LEU 61 - HN ILE 48 5.43 +/- 1.35 3.174% * 11.1216% (0.56 1.0 2.08 30.62) = 0.410% HA SER 67 - HN ILE 48 12.94 +/- 1.23 0.004% * 0.1068% (0.56 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ILE 48 12.26 +/- 1.04 0.005% * 0.0308% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 17 - HN ILE 48 13.41 +/- 1.35 0.003% * 0.0455% (0.24 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 16.02 +/- 0.96 0.001% * 0.0582% (0.31 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 16.77 +/- 1.63 0.001% * 0.0308% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.16, 9.11, 125.01 ppm): 10 chemical-shift based assignments, quality = 0.584, support = 7.49, residual support = 228.3: O HB ILE 48 - HN ILE 48 2.37 +/- 0.31 99.926% * 99.6231% (0.58 10.0 7.49 228.30) = 100.000% kept HB2 GLU- 36 - HN ILE 48 11.25 +/- 0.59 0.017% * 0.0920% (0.54 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HN ILE 48 11.26 +/- 2.76 0.028% * 0.0277% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 68 - HN ILE 48 11.38 +/- 1.12 0.015% * 0.0277% (0.16 1.0 0.02 0.02) = 0.000% HB2 LEU 68 - HN ILE 48 12.51 +/- 0.95 0.007% * 0.0374% (0.22 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HN ILE 48 18.65 +/- 3.61 0.002% * 0.0564% (0.33 1.0 0.02 0.02) = 0.000% HB2 MET 26 - HN ILE 48 14.11 +/- 0.92 0.004% * 0.0277% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ILE 48 17.38 +/- 1.42 0.001% * 0.0374% (0.22 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN ILE 48 22.61 +/- 4.35 0.000% * 0.0485% (0.28 1.0 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ILE 48 20.69 +/- 1.22 0.000% * 0.0222% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.60, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.184, support = 7.22, residual support = 56.0: HG2 ARG+ 47 - HN ILE 48 3.18 +/- 0.57 94.575% * 26.2249% (0.15 7.34 56.11) = 88.182% kept HB3 GLN 49 - HN ILE 48 5.94 +/- 0.60 4.585% * 72.4738% (0.47 6.32 55.35) = 11.813% kept QD LYS+ 66 - HN ILE 48 11.03 +/- 1.95 0.256% * 0.2393% (0.49 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN ILE 48 11.45 +/- 2.15 0.158% * 0.1285% (0.26 0.02 0.58) = 0.001% HB2 LEU 57 - HN ILE 48 10.50 +/- 0.87 0.113% * 0.1075% (0.22 0.02 0.02) = 0.000% HB VAL 73 - HN ILE 48 11.28 +/- 0.67 0.074% * 0.1395% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 11.03 +/- 0.93 0.101% * 0.0904% (0.18 0.02 0.02) = 0.000% QD LYS+ 58 - HN ILE 48 11.25 +/- 0.81 0.098% * 0.0638% (0.13 0.02 0.02) = 0.000% HB3 LEU 37 - HN ILE 48 17.11 +/- 0.57 0.005% * 0.2840% (0.58 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ILE 48 14.32 +/- 1.17 0.015% * 0.0884% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ILE 48 14.52 +/- 0.75 0.019% * 0.0714% (0.15 0.02 0.02) = 0.000% QB ARG+ 115 - HN ILE 48 52.55 +/-10.77 0.000% * 0.0884% (0.18 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.02 A, kept. Peak 206 (1.32, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.306, support = 7.42, residual support = 225.8: HG12 ILE 48 - HN ILE 48 3.55 +/- 0.43 89.713% * 86.5673% (0.31 7.49 228.30) = 98.896% kept QG2 THR 10 - HN ILE 48 6.96 +/- 1.35 7.664% * 11.2659% (0.21 1.43 0.27) = 1.100% kept QG LYS+ 92 - HN ILE 48 14.29 +/- 4.22 0.540% * 0.2138% (0.28 0.02 0.02) = 0.001% HB3 LEU 28 - HN ILE 48 8.41 +/- 1.39 1.369% * 0.0678% (0.09 0.02 0.02) = 0.001% HB3 LEU 35 - HN ILE 48 9.01 +/- 0.63 0.466% * 0.1970% (0.26 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ILE 48 11.03 +/- 0.93 0.116% * 0.1987% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 48 12.78 +/- 0.80 0.055% * 0.3518% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ILE 48 14.49 +/- 0.96 0.026% * 0.3811% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ILE 48 13.81 +/- 0.94 0.036% * 0.0678% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ILE 48 18.77 +/- 0.54 0.005% * 0.3940% (0.52 0.02 0.02) = 0.000% QG LYS+ 21 - HN ILE 48 16.71 +/- 0.58 0.010% * 0.0978% (0.13 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 64.63 +/-13.00 0.000% * 0.1970% (0.26 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 207 (0.76, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.433, support = 6.42, residual support = 156.0: QG2 ILE 48 - HN ILE 48 3.55 +/- 0.37 47.621% * 58.8663% (0.35 8.44 228.30) = 63.538% kept QD1 LEU 61 - HN ILE 48 4.01 +/- 1.61 46.979% * 33.3987% (0.58 2.93 30.62) = 35.563% kept QG2 THR 10 - HN ILE 48 6.96 +/- 1.35 5.209% * 7.6139% (0.27 1.43 0.27) = 0.899% kept QD2 LEU 35 - HN ILE 48 9.16 +/- 0.61 0.192% * 0.1210% (0.31 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 208 (4.95, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.584, support = 8.09, residual support = 228.3: O HA ILE 48 - HN ILE 48 2.89 +/- 0.02 99.991% * 99.8237% (0.58 10.0 8.09 228.30) = 100.000% kept HA GLU- 19 - HN ILE 48 14.97 +/- 0.96 0.006% * 0.0963% (0.56 1.0 0.02 0.02) = 0.000% HA ASP- 6 - HN ILE 48 16.10 +/- 0.54 0.003% * 0.0799% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 209 (1.16, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.163, support = 7.15, residual support = 215.5: HG13 ILE 48 - HN ILE 48 3.46 +/- 0.85 90.608% * 60.9307% (0.15 7.49 228.30) = 94.399% kept QG2 THR 10 - HN ILE 48 6.96 +/- 1.35 8.945% * 36.5879% (0.46 1.43 0.27) = 5.596% kept HB3 LEU 57 - HN ILE 48 10.18 +/- 1.04 0.340% * 0.6172% (0.55 0.02 0.02) = 0.004% QG2 THR 42 - HN ILE 48 12.00 +/- 0.78 0.088% * 0.2682% (0.24 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN ILE 48 17.14 +/- 1.24 0.012% * 0.6510% (0.58 0.02 0.02) = 0.000% QG2 THR 111 - HN ILE 48 40.40 +/- 9.12 0.006% * 0.6525% (0.58 0.02 0.02) = 0.000% QG LYS+ 118 - HN ILE 48 60.12 +/-11.74 0.000% * 0.2925% (0.26 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 210 (0.64, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 8.6, residual support = 227.8: QD1 ILE 48 - HN ILE 48 3.02 +/- 0.60 92.798% * 95.5927% (0.49 8.62 228.30) = 99.778% kept QG2 THR 10 - HN ILE 48 6.96 +/- 1.35 4.918% * 3.9230% (0.12 1.43 0.27) = 0.217% QD1 LEU 31 - HN ILE 48 6.43 +/- 0.85 2.260% * 0.1824% (0.40 0.02 0.02) = 0.005% QG1 VAL 4 - HN ILE 48 15.11 +/- 0.53 0.009% * 0.1928% (0.42 0.02 0.02) = 0.000% QB ALA 24 - HN ILE 48 13.70 +/- 0.74 0.016% * 0.1091% (0.24 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.47, 9.11, 125.01 ppm): 8 chemical-shift based assignments, quality = 0.162, support = 7.53, residual support = 56.1: HB3 ARG+ 47 - HN ILE 48 4.17 +/- 0.29 97.124% * 96.6133% (0.16 7.53 56.11) = 99.981% kept HG12 ILE 79 - HN ILE 48 8.67 +/- 0.59 1.422% * 0.8277% (0.52 0.02 0.02) = 0.013% HB3 LYS+ 58 - HN ILE 48 11.03 +/- 0.93 0.349% * 0.8946% (0.57 0.02 0.02) = 0.003% QG LYS+ 33 - HN ILE 48 11.01 +/- 1.05 0.359% * 0.3464% (0.22 0.02 0.58) = 0.001% HG13 ILE 9 - HN ILE 48 11.54 +/- 1.61 0.379% * 0.1424% (0.09 0.02 0.02) = 0.001% HG2 ARG+ 78 - HN ILE 48 12.70 +/- 1.29 0.173% * 0.2055% (0.13 0.02 0.02) = 0.000% HG12 ILE 9 - HN ILE 48 12.68 +/- 1.59 0.181% * 0.1424% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN ILE 48 18.75 +/- 0.53 0.013% * 0.8277% (0.52 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.01 A, kept. Peak 212 (1.83, 9.11, 125.01 ppm): 8 chemical-shift based assignments, quality = 0.446, support = 2.58, residual support = 13.7: HB3 MET 46 - HN ILE 48 6.42 +/- 0.78 20.914% * 36.1450% (0.47 3.15 15.68) = 57.070% kept HG2 LYS+ 32 - HN ILE 48 7.45 +/- 0.98 9.469% * 31.7008% (0.54 2.39 13.13) = 22.661% kept QB LYS+ 32 - HN ILE 48 5.37 +/- 0.57 53.341% * 2.3765% (0.16 0.60 13.13) = 9.570% kept HB2 LEU 50 - HN ILE 48 8.39 +/- 0.59 4.113% * 24.2223% (0.49 2.02 2.43) = 7.521% kept HB VAL 82 - HN ILE 48 7.62 +/- 0.95 8.313% * 4.9408% (0.16 1.24 11.49) = 3.101% kept HB2 LEU 35 - HN ILE 48 9.34 +/- 0.72 2.029% * 0.2715% (0.55 0.02 0.02) = 0.042% HG LEU 35 - HN ILE 48 9.67 +/- 0.93 1.673% * 0.2715% (0.55 0.02 0.02) = 0.034% HG3 PRO 17 - HN ILE 48 14.84 +/- 1.89 0.150% * 0.0716% (0.15 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.07 A, kept. Peak 213 (2.35, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 3.64, residual support = 13.4: HG2 GLU- 60 - HN ILE 48 5.63 +/- 2.16 100.000% *100.0000% (0.55 3.64 13.37) = 100.000% kept Distance limit 5.15 A violated in 7 structures by 1.14 A, kept. Peak 214 (3.02, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.146, support = 8.59, residual support = 56.1: HD3 ARG+ 47 - HN ILE 48 4.84 +/- 0.75 99.519% * 98.4355% (0.15 8.59 56.11) = 99.997% kept HE2 LYS+ 58 - HN ILE 48 13.78 +/- 1.26 0.272% * 0.9195% (0.58 0.02 0.02) = 0.003% HB2 ASP- 52 - HN ILE 48 14.22 +/- 0.48 0.198% * 0.1244% (0.08 0.02 0.02) = 0.000% HB2 TYR 100 - HN ILE 48 24.66 +/- 4.32 0.012% * 0.5206% (0.33 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.03 A, kept. Peak 215 (8.95, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 0.02, residual support = 0.02: T HN SER 27 - HN ILE 48 12.81 +/- 0.94 62.843% * 98.3560% (0.54 10.00 0.02 0.02) = 99.021% kept HN LEU 7 - HN ILE 48 14.01 +/- 0.54 37.157% * 1.6440% (0.09 1.00 0.02 0.02) = 0.979% kept Distance limit 4.66 A violated in 20 structures by 7.15 A, eliminated. Peak unassigned. Peak 216 (4.80, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.564, support = 6.16, residual support = 55.4: HA GLN 49 - HN ILE 48 5.14 +/- 0.15 100.000% *100.0000% (0.56 6.16 55.35) = 100.000% kept Distance limit 4.79 A violated in 0 structures by 0.35 A, kept. Peak 219 (4.01, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 220 (8.23, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 221 (4.78, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 222 (0.86, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 223 (1.87, 8.38, 124.36 ppm): 11 chemical-shift based assignments, quality = 0.415, support = 2.05, residual support = 7.47: O QB GLU- 98 - HN GLU- 98 3.03 +/- 0.19 99.226% * 99.2918% (0.41 10.0 2.05 7.47) = 99.999% kept QB GLU- 101 - HN GLU- 98 8.29 +/- 1.17 0.466% * 0.0609% (0.25 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 98 16.69 +/- 4.43 0.236% * 0.0781% (0.33 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 98 23.38 +/- 8.49 0.050% * 0.0482% (0.20 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 98 16.69 +/- 3.77 0.009% * 0.0442% (0.18 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 98 20.29 +/- 5.23 0.004% * 0.1054% (0.44 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 98 19.01 +/- 4.01 0.004% * 0.0861% (0.36 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 98 20.43 +/- 4.43 0.004% * 0.0442% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 98 27.06 +/- 6.79 0.001% * 0.1066% (0.45 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 98 26.36 +/- 5.27 0.001% * 0.0861% (0.36 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 98 28.69 +/- 6.30 0.000% * 0.0482% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 224 (8.39, 8.38, 124.36 ppm): 1 diagonal assignment: HN GLU- 98 - HN GLU- 98 (0.43) kept Peak 225 (2.19, 8.38, 124.36 ppm): 12 chemical-shift based assignments, quality = 0.39, support = 3.99, residual support = 7.46: QG GLU- 98 - HN GLU- 98 3.75 +/- 0.80 95.246% * 95.3690% (0.39 3.99 7.47) = 99.973% kept QG GLU- 101 - HN GLU- 98 8.21 +/- 1.54 3.370% * 0.5087% (0.41 0.02 0.02) = 0.019% HG3 GLU- 19 - HN GLU- 98 25.39 +/- 8.30 0.757% * 0.5402% (0.44 0.02 0.02) = 0.004% QG GLU- 89 - HN GLU- 98 17.25 +/- 4.66 0.482% * 0.5511% (0.45 0.02 0.02) = 0.003% HG3 GLU- 36 - HN GLU- 98 18.79 +/- 4.84 0.050% * 0.3120% (0.25 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 98 18.27 +/- 4.56 0.046% * 0.2682% (0.22 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 98 23.06 +/- 6.01 0.014% * 0.5511% (0.45 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 98 23.01 +/- 5.54 0.009% * 0.5511% (0.45 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 98 24.22 +/- 5.54 0.006% * 0.5402% (0.44 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 98 20.50 +/- 4.45 0.012% * 0.1532% (0.12 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 98 29.63 +/- 6.51 0.002% * 0.5462% (0.45 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLU- 98 25.47 +/- 5.82 0.006% * 0.1091% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.00, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 2.94, residual support = 17.1: O HA VAL 97 - HN GLU- 98 2.52 +/- 0.25 100.000% * 99.8524% (0.45 10.0 2.94 17.10) = 100.000% kept HA1 GLY 53 - HN GLU- 98 30.55 +/- 6.27 0.000% * 0.0990% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN GLU- 98 45.59 +/- 3.46 0.000% * 0.0486% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 228 (4.23, 8.38, 124.36 ppm): 12 chemical-shift based assignments, quality = 0.291, support = 1.81, residual support = 6.63: HA LYS+ 99 - HN GLU- 98 3.91 +/- 0.05 98.215% * 90.1112% (0.29 1.81 6.63) = 99.979% kept HA GLU- 101 - HN GLU- 98 8.76 +/- 0.81 0.919% * 1.2353% (0.36 0.02 0.02) = 0.013% HA LYS+ 92 - HN GLU- 98 13.30 +/- 3.11 0.326% * 0.9980% (0.29 0.02 0.02) = 0.004% HA GLU- 94 - HN GLU- 98 10.48 +/- 1.22 0.383% * 0.6917% (0.20 0.02 0.02) = 0.003% HB THR 85 - HN GLU- 98 18.28 +/- 6.32 0.090% * 1.4594% (0.42 0.02 0.02) = 0.001% HA MET 26 - HN GLU- 98 23.05 +/- 7.18 0.041% * 0.6917% (0.20 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 98 28.62 +/- 7.35 0.018% * 0.2380% (0.07 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 98 29.41 +/- 6.53 0.001% * 1.5291% (0.45 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 98 24.47 +/- 6.20 0.005% * 0.2380% (0.07 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 98 32.31 +/- 6.75 0.001% * 0.9980% (0.29 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 98 30.75 +/- 6.28 0.001% * 0.2702% (0.08 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 98 50.70 +/- 5.00 0.000% * 1.5393% (0.45 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 229 (2.02, 8.38, 124.36 ppm): 14 chemical-shift based assignments, quality = 0.346, support = 2.54, residual support = 13.4: HB VAL 97 - HN GLU- 98 3.60 +/- 0.87 59.182% * 45.3832% (0.31 2.94 17.10) = 65.353% kept QB LYS+ 99 - HN GLU- 98 4.02 +/- 0.41 35.015% * 38.6443% (0.42 1.82 6.63) = 32.924% kept QG MET 96 - HN GLU- 98 6.07 +/- 0.95 5.578% * 12.6796% (0.27 0.93 0.02) = 1.721% kept QG MET 102 - HN GLU- 98 11.69 +/- 1.41 0.095% * 0.2184% (0.22 0.02 0.02) = 0.001% HB2 GLU- 19 - HN GLU- 98 25.33 +/- 7.83 0.067% * 0.1531% (0.15 0.02 0.02) = 0.000% QB MET 18 - HN GLU- 98 19.83 +/- 5.13 0.024% * 0.3749% (0.38 0.02 0.02) = 0.000% HB ILE 9 - HN GLU- 98 20.98 +/- 4.80 0.008% * 0.2722% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 98 20.61 +/- 4.59 0.006% * 0.3430% (0.34 0.02 0.02) = 0.000% HG3 MET 46 - HN GLU- 98 18.67 +/- 4.14 0.005% * 0.3749% (0.38 0.02 0.02) = 0.000% HB ILE 79 - HN GLU- 98 22.13 +/- 4.55 0.004% * 0.4245% (0.42 0.02 0.02) = 0.000% HG3 GLU- 60 - HN GLU- 98 21.90 +/- 6.30 0.003% * 0.4331% (0.43 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 98 22.07 +/- 6.06 0.011% * 0.1119% (0.11 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLU- 98 22.21 +/- 4.22 0.002% * 0.1845% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 98 45.37 +/- 3.51 0.000% * 0.4025% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (7.85, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 3.18, residual support = 17.1: T HN VAL 97 - HN GLU- 98 4.37 +/- 0.29 99.988% * 99.9075% (0.44 10.00 3.18 17.10) = 100.000% kept HN GLY 53 - HN GLU- 98 29.27 +/- 6.38 0.012% * 0.0577% (0.25 1.00 0.02 0.02) = 0.000% HN LYS+ 118 - HN GLU- 98 54.93 +/- 5.53 0.000% * 0.0348% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (4.69, 8.59, 124.22 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.44, residual support = 44.4: O HA MET 18 - HN GLU- 19 2.21 +/- 0.04 99.999% * 99.5337% (0.65 10.0 5.44 44.36) = 100.000% kept HA ASP- 52 - HN GLU- 19 16.36 +/- 1.74 0.001% * 0.0577% (0.38 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN GLU- 19 21.16 +/- 3.58 0.000% * 0.1420% (0.92 1.0 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 19 19.39 +/- 0.59 0.000% * 0.1380% (0.90 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 19 23.86 +/- 1.18 0.000% * 0.1285% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 233 (2.26, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.73, residual support = 108.5: HG2 GLU- 19 - HN GLU- 19 2.16 +/- 0.23 99.601% * 98.5815% (0.61 7.73 108.51) = 100.000% kept QG GLU- 94 - HN GLU- 19 20.97 +/- 6.37 0.386% * 0.0832% (0.20 0.02 0.02) = 0.000% HB3 TYR 22 - HN GLU- 19 10.40 +/- 0.40 0.010% * 0.3772% (0.90 0.02 0.02) = 0.000% HB2 GLN 49 - HN GLU- 19 14.67 +/- 1.52 0.001% * 0.4168% (0.99 0.02 0.02) = 0.000% HG2 MET 46 - HN GLU- 19 13.94 +/- 1.12 0.002% * 0.1435% (0.34 0.02 0.02) = 0.000% HB VAL 84 - HN GLU- 19 20.77 +/- 1.36 0.000% * 0.3978% (0.95 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.57, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.73, residual support = 44.4: QG MET 18 - HN GLU- 19 3.74 +/- 0.38 99.705% * 99.3644% (0.87 6.73 44.36) = 100.000% kept HB3 TYR 5 - HN GLU- 19 12.39 +/- 0.58 0.100% * 0.1399% (0.41 0.02 0.02) = 0.000% HB3 HIS 80 - HN GLU- 19 11.64 +/- 1.08 0.142% * 0.0758% (0.22 0.02 0.02) = 0.000% HB3 ASP- 93 - HN GLU- 19 22.34 +/- 5.34 0.044% * 0.0946% (0.28 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 19 19.83 +/- 1.32 0.005% * 0.2202% (0.65 0.02 0.02) = 0.000% HB2 ASP- 90 - HN GLU- 19 23.62 +/- 4.45 0.004% * 0.1051% (0.31 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 235 (4.92, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 7.34, residual support = 108.5: O HA GLU- 19 - HN GLU- 19 2.84 +/- 0.04 99.992% * 99.9348% (0.34 10.0 7.34 108.51) = 100.000% kept HA ILE 48 - HN GLU- 19 13.92 +/- 0.88 0.008% * 0.0652% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.11, 8.59, 124.22 ppm): 9 chemical-shift based assignments, quality = 0.974, support = 7.46, residual support = 85.1: HG3 LYS+ 20 - HN GLU- 19 4.51 +/- 0.64 79.474% * 48.7118% (0.99 7.61 86.75) = 93.337% kept HB3 LYS+ 20 - HN GLU- 19 6.82 +/- 0.20 7.017% * 27.8499% (0.65 6.66 86.75) = 4.712% kept QG2 THR 10 - HN GLU- 19 9.63 +/- 1.23 3.024% * 15.9784% (0.91 2.72 0.02) = 1.165% kept QG2 THR 11 - HN GLU- 19 7.45 +/- 1.02 4.517% * 7.1523% (0.95 1.17 0.02) = 0.779% kept QG2 THR 14 - HN GLU- 19 7.73 +/- 0.57 3.710% * 0.0579% (0.45 0.02 0.02) = 0.005% HG3 ARG+ 78 - HN GLU- 19 8.85 +/- 1.37 2.110% * 0.0441% (0.34 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN GLU- 19 16.16 +/- 1.09 0.041% * 0.0987% (0.76 0.02 0.02) = 0.000% QG2 THR 2 - HN GLU- 19 16.28 +/- 1.32 0.045% * 0.0629% (0.49 0.02 0.02) = 0.000% HB3 LEU 68 - HN GLU- 19 15.22 +/- 0.75 0.061% * 0.0441% (0.34 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 238 (8.58, 8.59, 124.22 ppm): 1 diagonal assignment: HN GLU- 19 - HN GLU- 19 (0.92) kept Peak 239 (6.71, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.892, support = 7.04, residual support = 46.4: QD TYR 5 - HN ASP- 6 4.09 +/- 0.09 99.897% * 99.7628% (0.89 7.04 46.38) = 100.000% kept QD PHE 51 - HN ASP- 6 13.04 +/- 0.79 0.103% * 0.2372% (0.75 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.03 A, kept. Peak 240 (9.23, 9.24, 123.98 ppm): 1 diagonal assignment: HN ASP- 6 - HN ASP- 6 (0.72) kept Peak 241 (2.60, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.834, support = 5.48, residual support = 48.7: O HB3 ASP- 6 - HN ASP- 6 2.84 +/- 0.33 61.463% * 65.3465% (0.85 10.0 5.38 51.89) = 86.130% kept HB3 ASP- 75 - HN ASP- 6 3.54 +/- 0.58 22.864% * 15.4835% (0.89 1.0 4.52 14.14) = 7.592% kept HB3 TYR 5 - HN ASP- 6 3.79 +/- 0.50 15.492% * 18.8968% (0.61 1.0 7.96 46.38) = 6.278% kept QE LYS+ 99 - HN ASP- 6 25.50 +/- 7.53 0.164% * 0.0638% (0.82 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 6 14.14 +/- 0.49 0.004% * 0.0620% (0.80 1.0 0.02 0.02) = 0.000% QG MET 18 - HN ASP- 6 12.65 +/- 0.52 0.008% * 0.0172% (0.22 1.0 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 6 17.26 +/- 0.70 0.001% * 0.0620% (0.80 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 6 15.16 +/- 0.54 0.003% * 0.0107% (0.14 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 6 25.99 +/- 4.37 0.000% * 0.0577% (0.75 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 242 (5.40, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 7.42, residual support = 46.4: O HA TYR 5 - HN ASP- 6 2.24 +/- 0.04 98.881% * 99.9221% (0.88 10.0 7.42 46.38) = 99.999% kept HA LYS+ 21 - HN ASP- 6 4.78 +/- 0.29 1.119% * 0.0779% (0.68 1.0 0.02 43.94) = 0.001% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.78, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 5.46, residual support = 51.9: O HB2 ASP- 6 - HN ASP- 6 2.39 +/- 0.39 99.999% * 99.8700% (0.85 10.0 5.46 51.89) = 100.000% kept QB ASN 88 - HN ASP- 6 22.31 +/- 1.75 0.000% * 0.0975% (0.82 1.0 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 6 19.07 +/- 0.89 0.001% * 0.0326% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.33, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 5.84, residual support = 14.1: HA ASP- 75 - HN ASP- 6 2.73 +/- 0.51 99.906% * 98.2353% (0.86 5.84 14.14) = 100.000% kept HA LYS+ 69 - HN ASP- 6 9.85 +/- 0.49 0.063% * 0.3129% (0.80 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 6 12.47 +/- 0.51 0.018% * 0.0611% (0.16 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 6 16.58 +/- 0.63 0.004% * 0.2914% (0.75 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 6 16.79 +/- 1.53 0.003% * 0.2794% (0.72 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 6 17.61 +/- 0.88 0.002% * 0.2666% (0.68 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 6 17.67 +/- 1.36 0.002% * 0.1309% (0.34 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 6 18.99 +/- 0.68 0.001% * 0.1309% (0.34 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 6 25.95 +/- 5.39 0.000% * 0.2914% (0.75 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 245 (4.96, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 5.84, residual support = 51.9: O HA ASP- 6 - HN ASP- 6 2.83 +/- 0.05 99.791% * 99.8554% (0.89 10.0 5.84 51.89) = 100.000% kept HA GLU- 19 - HN ASP- 6 8.16 +/- 0.64 0.204% * 0.0646% (0.58 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN ASP- 6 14.64 +/- 0.49 0.005% * 0.0800% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 246 (0.82, 9.24, 123.98 ppm): 10 chemical-shift based assignments, quality = 0.248, support = 8.6, residual support = 52.6: QD2 LEU 7 - HN ASP- 6 3.74 +/- 0.77 98.647% * 96.8897% (0.25 8.60 52.57) = 99.995% kept QG2 ILE 79 - HN ASP- 6 9.00 +/- 0.53 0.802% * 0.3332% (0.37 0.02 0.02) = 0.003% QD2 LEU 28 - HN ASP- 6 12.56 +/- 1.44 0.143% * 0.2764% (0.30 0.02 0.02) = 0.000% QD2 LEU 61 - HN ASP- 6 15.13 +/- 1.72 0.040% * 0.7943% (0.88 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 6 10.93 +/- 1.18 0.213% * 0.1419% (0.16 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 6 13.67 +/- 0.44 0.061% * 0.4588% (0.51 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 6 14.22 +/- 0.60 0.050% * 0.5161% (0.57 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 6 16.22 +/- 0.81 0.028% * 0.1604% (0.18 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 6 18.74 +/- 0.76 0.010% * 0.3041% (0.34 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 6 20.45 +/- 0.97 0.007% * 0.1250% (0.14 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 247 (1.67, 9.24, 123.98 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 5.91, residual support = 52.6: HG LEU 7 - HN ASP- 6 4.76 +/- 0.75 80.221% * 55.8168% (0.58 5.80 52.57) = 85.030% kept HB2 LEU 7 - HN ASP- 6 6.35 +/- 0.19 18.068% * 43.6065% (0.40 6.54 52.57) = 14.962% kept QD LYS+ 99 - HN ASP- 6 24.80 +/- 7.33 1.711% * 0.2485% (0.75 0.02 0.02) = 0.008% QB LYS+ 118 - HN ASP- 6 63.53 +/-12.40 0.000% * 0.2160% (0.65 0.02 0.02) = 0.000% QD LYS+ 119 - HN ASP- 6 67.21 +/-13.01 0.000% * 0.0662% (0.20 0.02 0.02) = 0.000% QD LYS+ 120 - HN ASP- 6 70.65 +/-13.07 0.000% * 0.0459% (0.14 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.06 A, kept. Peak 249 (7.61, 9.24, 123.98 ppm): 5 chemical-shift based assignments, quality = 0.828, support = 3.86, residual support = 8.9: T HN TYR 77 - HN ASP- 6 5.22 +/- 0.46 49.282% * 53.0035% (0.88 10.00 2.91 4.13) = 52.364% kept T HN ASP- 75 - HN ASP- 6 5.20 +/- 0.50 50.661% * 46.9055% (0.78 10.00 4.91 14.14) = 47.636% kept HE21 GLN 56 - HN ASP- 6 19.03 +/- 1.34 0.025% * 0.0393% (0.65 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 6 18.71 +/- 0.74 0.026% * 0.0167% (0.28 1.00 0.02 0.02) = 0.000% HD21 ASN 88 - HN ASP- 6 24.89 +/- 2.99 0.005% * 0.0350% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 250 (0.66, 9.24, 123.98 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 2.79, residual support = 2.78: QG1 VAL 4 - HN ASP- 6 4.91 +/- 0.53 96.693% * 94.0616% (0.22 2.79 2.79) = 99.907% kept QD1 LEU 31 - HN ASP- 6 9.55 +/- 0.92 2.543% * 2.7049% (0.89 0.02 0.02) = 0.076% QD1 ILE 48 - HN ASP- 6 11.86 +/- 0.88 0.578% * 2.6104% (0.86 0.02 0.02) = 0.017% QG2 THR 10 - HN ASP- 6 14.22 +/- 0.60 0.187% * 0.6230% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 251 (1.30, 9.24, 123.98 ppm): 12 chemical-shift based assignments, quality = 0.718, support = 4.09, residual support = 43.9: QG LYS+ 21 - HN ASP- 6 4.46 +/- 0.55 85.602% * 53.7674% (0.72 4.15 43.94) = 92.256% kept HB3 LYS+ 21 - HN ASP- 6 6.75 +/- 0.49 8.630% * 44.6900% (0.75 3.31 43.94) = 7.731% kept HG13 ILE 79 - HN ASP- 6 8.39 +/- 0.75 2.623% * 0.0998% (0.28 0.02 0.02) = 0.005% QG LYS+ 99 - HN ASP- 6 25.15 +/- 7.16 1.550% * 0.0998% (0.28 0.02 0.02) = 0.003% HB3 LEU 31 - HN ASP- 6 11.40 +/- 1.03 0.463% * 0.2092% (0.58 0.02 0.02) = 0.002% HG2 LYS+ 20 - HN ASP- 6 10.94 +/- 0.45 0.469% * 0.0899% (0.25 0.02 1.15) = 0.001% HG12 ILE 48 - HN ASP- 6 14.75 +/- 0.91 0.091% * 0.3227% (0.89 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ASP- 6 12.85 +/- 1.29 0.230% * 0.1191% (0.33 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN ASP- 6 12.86 +/- 1.31 0.238% * 0.0720% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 6 14.22 +/- 0.60 0.099% * 0.1290% (0.36 0.02 0.02) = 0.000% QG LYS+ 92 - HN ASP- 6 25.48 +/- 3.32 0.004% * 0.3205% (0.89 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 6 55.17 +/-11.45 0.000% * 0.0806% (0.22 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 254 (8.74, 8.20, 123.95 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 11.0, residual support = 153.2: T HN LYS+ 32 - HN LEU 31 2.81 +/- 0.13 99.983% * 99.6861% (0.53 10.00 11.00 153.23) = 100.000% kept HN LYS+ 20 - HN LEU 31 12.17 +/- 0.74 0.017% * 0.0986% (0.52 1.00 0.02 0.02) = 0.000% HN LYS+ 32 - HN ARG+ 115 57.43 +/-10.14 0.000% * 0.1082% (0.57 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 59.59 +/-12.56 0.000% * 0.1070% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.73, 8.37, 123.75 ppm): 13 chemical-shift based assignments, quality = 0.303, support = 5.63, residual support = 93.6: O HB VAL 4 - HN VAL 4 3.00 +/- 0.33 99.898% * 98.2726% (0.30 10.0 5.63 93.62) = 100.000% kept QD1 LEU 71 - HN VAL 4 11.02 +/- 0.79 0.060% * 0.0718% (0.22 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 4 13.44 +/- 1.05 0.017% * 0.1516% (0.47 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN VAL 4 14.44 +/- 0.79 0.009% * 0.1631% (0.50 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HN VAL 4 14.55 +/- 0.53 0.010% * 0.0889% (0.27 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN VAL 4 18.83 +/- 1.17 0.002% * 0.1979% (0.61 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN VAL 4 20.04 +/- 1.01 0.001% * 0.2202% (0.68 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN VAL 4 20.70 +/- 1.01 0.001% * 0.2202% (0.68 1.0 0.02 0.02) = 0.000% QB LYS+ 92 - HN VAL 4 27.97 +/- 3.63 0.000% * 0.1184% (0.36 1.0 0.02 0.02) = 0.000% QD LYS+ 109 - HN VAL 4 42.72 +/-11.33 0.000% * 0.0889% (0.27 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 4 42.17 +/-10.73 0.000% * 0.0801% (0.25 1.0 0.02 0.02) = 0.000% QB LYS+ 119 - HN VAL 4 66.74 +/-12.08 0.000% * 0.1631% (0.50 1.0 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 4 69.80 +/-11.89 0.000% * 0.1631% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 257 (4.22, 8.37, 123.75 ppm): 12 chemical-shift based assignments, quality = 0.676, support = 5.47, residual support = 39.2: O HA GLU- 3 - HN VAL 4 2.70 +/- 0.42 86.513% * 92.8575% (0.68 10.0 5.50 39.58) = 99.051% kept HA THR 2 - HN VAL 4 4.35 +/- 0.56 11.992% * 6.4040% (0.40 1.0 2.35 0.02) = 0.947% kept HB THR 2 - HN VAL 4 6.12 +/- 0.87 1.440% * 0.1149% (0.84 1.0 0.02 0.02) = 0.002% HA1 GLY 76 - HN VAL 4 11.38 +/- 0.72 0.025% * 0.0500% (0.36 1.0 0.02 0.02) = 0.000% HA MET 26 - HN VAL 4 10.60 +/- 0.29 0.029% * 0.0213% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN VAL 4 29.33 +/- 6.71 0.000% * 0.1149% (0.84 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN VAL 4 31.95 +/- 8.06 0.000% * 0.0545% (0.40 1.0 0.02 0.02) = 0.000% HB THR 85 - HN VAL 4 28.83 +/- 1.12 0.000% * 0.1173% (0.86 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN VAL 4 30.88 +/- 3.48 0.000% * 0.1149% (0.84 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 4 29.02 +/- 5.67 0.000% * 0.0213% (0.16 1.0 0.02 0.02) = 0.000% HA THR 85 - HN VAL 4 30.24 +/- 0.92 0.000% * 0.0240% (0.18 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN VAL 4 67.08 +/-12.83 0.000% * 0.1054% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.06 A, kept. Peak 258 (0.69, 8.37, 123.75 ppm): 6 chemical-shift based assignments, quality = 0.432, support = 6.4, residual support = 93.6: QG2 VAL 4 - HN VAL 4 2.07 +/- 0.18 99.955% * 98.2826% (0.43 6.40 93.62) = 100.000% kept QG2 VAL 73 - HN VAL 4 8.25 +/- 0.90 0.040% * 0.3321% (0.47 0.02 0.02) = 0.000% QD1 ILE 79 - HN VAL 4 11.43 +/- 0.69 0.004% * 0.3073% (0.43 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 4 18.51 +/- 1.62 0.000% * 0.3073% (0.43 0.02 0.02) = 0.000% QG1 VAL 82 - HN VAL 4 20.58 +/- 0.56 0.000% * 0.5827% (0.82 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 4 17.86 +/- 0.70 0.000% * 0.1881% (0.26 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 259 (8.86, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 6.63, residual support = 71.9: T HN TYR 5 - HN VAL 4 4.47 +/- 0.13 99.973% * 99.8920% (0.82 10.00 6.63 71.87) = 100.000% kept HN MET 18 - HN VAL 4 17.73 +/- 0.57 0.027% * 0.1080% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 261 (8.34, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 6.49, residual support = 39.6: HN GLU- 3 - HN VAL 4 2.65 +/- 0.41 99.993% * 92.5590% (0.88 1.00 6.49 39.58) = 100.000% kept T HN THR 11 - HN VAL 4 21.42 +/- 0.70 0.000% * 2.4053% (0.74 10.00 0.02 0.02) = 0.000% HN LEU 28 - HN VAL 4 14.63 +/- 0.73 0.004% * 0.0718% (0.22 1.00 0.02 0.02) = 0.000% T HN ASP- 105 - HN VAL 4 38.88 +/- 9.64 0.000% * 2.8733% (0.89 10.00 0.02 0.02) = 0.000% HN GLU- 101 - HN VAL 4 31.54 +/- 7.93 0.000% * 0.2498% (0.77 1.00 0.02 0.02) = 0.000% T HN ASP- 104 - HN VAL 4 36.56 +/- 9.28 0.000% * 0.8888% (0.27 10.00 0.02 0.02) = 0.000% HN GLN 56 - HN VAL 4 21.55 +/- 1.15 0.000% * 0.1081% (0.33 1.00 0.02 0.02) = 0.000% HN ASP- 83 - HN VAL 4 25.08 +/- 0.93 0.000% * 0.2498% (0.77 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN VAL 4 20.69 +/- 0.88 0.001% * 0.0570% (0.18 1.00 0.02 0.02) = 0.000% HN ASN 88 - HN VAL 4 29.95 +/- 1.05 0.000% * 0.2873% (0.89 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 4 55.41 +/-12.56 0.000% * 0.2498% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.34 A, kept. Peak 262 (0.65, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.407, support = 7.6, residual support = 71.7: QG1 VAL 4 - HN TYR 5 2.53 +/- 0.38 94.845% * 74.5008% (0.41 7.62 71.87) = 98.319% kept QB ALA 24 - HN TYR 5 4.34 +/- 0.37 4.933% * 24.4702% (0.18 5.88 60.53) = 1.680% kept QD1 LEU 31 - HN TYR 5 7.75 +/- 0.94 0.200% * 0.4497% (0.95 0.02 0.02) = 0.001% QD1 ILE 48 - HN TYR 5 10.95 +/- 0.86 0.018% * 0.4743% (1.00 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 5 14.24 +/- 0.69 0.004% * 0.1051% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 263 (1.70, 8.86, 123.64 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 5.82, residual support = 71.9: HB VAL 4 - HN TYR 5 3.86 +/- 0.27 99.957% * 98.4211% (0.90 5.82 71.87) = 100.000% kept HG LEU 37 - HN TYR 5 15.70 +/- 1.12 0.026% * 0.2136% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN TYR 5 17.39 +/- 1.03 0.013% * 0.1836% (0.49 0.02 0.02) = 0.000% QD LYS+ 109 - HN TYR 5 41.04 +/-10.78 0.002% * 0.3483% (0.92 0.02 0.02) = 0.000% QB LYS+ 92 - HN TYR 5 24.58 +/- 3.35 0.002% * 0.3151% (0.84 0.02 0.02) = 0.000% QB LYS+ 119 - HN TYR 5 64.96 +/-11.96 0.000% * 0.2591% (0.69 0.02 0.02) = 0.000% QB LYS+ 120 - HN TYR 5 67.99 +/-11.87 0.000% * 0.2591% (0.69 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.11 A, kept. Peak 264 (2.60, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 5.92, residual support = 126.0: O HB3 TYR 5 - HN TYR 5 3.06 +/- 0.59 93.488% * 88.9779% (0.90 10.0 5.94 126.45) = 99.331% kept HB3 ASP- 75 - HN TYR 5 5.41 +/- 0.48 5.296% * 10.5653% (0.97 1.0 2.21 59.13) = 0.668% kept HB3 ASP- 6 - HN TYR 5 6.79 +/- 0.27 1.172% * 0.0758% (0.76 1.0 0.02 46.38) = 0.001% HB3 HIS 80 - HN TYR 5 15.36 +/- 0.46 0.009% * 0.0990% (1.00 1.0 0.02 0.02) = 0.000% QB ASN 29 - HN TYR 5 14.48 +/- 0.54 0.013% * 0.0682% (0.69 1.0 0.02 0.02) = 0.000% QG MET 18 - HN TYR 5 13.66 +/- 0.42 0.018% * 0.0445% (0.45 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN TYR 5 24.57 +/- 6.45 0.002% * 0.0720% (0.73 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HN TYR 5 25.14 +/- 4.73 0.001% * 0.0972% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 265 (8.85, 8.86, 123.64 ppm): 1 diagonal assignment: HN TYR 5 - HN TYR 5 (0.92) kept Peak 266 (8.54, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 8.34, residual support = 23.2: T HN TYR 22 - HN TYR 5 3.20 +/- 0.35 99.999% * 99.9798% (0.98 10.00 8.34 23.23) = 100.000% kept HN GLU- 94 - HN TYR 5 24.53 +/- 4.57 0.001% * 0.0202% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 267 (4.53, 8.86, 123.64 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 6.62, residual support = 6.62: HA PRO 23 - HN TYR 5 3.22 +/- 0.28 99.673% * 98.2319% (0.99 6.62 6.62) = 99.999% kept HA LYS+ 20 - HN TYR 5 8.79 +/- 0.38 0.306% * 0.2830% (0.95 0.02 0.02) = 0.001% HB THR 10 - HN TYR 5 15.61 +/- 0.82 0.010% * 0.0746% (0.25 0.02 0.02) = 0.000% HB THR 11 - HN TYR 5 18.19 +/- 1.03 0.004% * 0.1694% (0.57 0.02 0.02) = 0.000% HA SER 45 - HN TYR 5 21.07 +/- 0.80 0.001% * 0.2762% (0.92 0.02 0.02) = 0.000% HA THR 41 - HN TYR 5 22.23 +/- 1.76 0.001% * 0.2830% (0.95 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 5 28.26 +/- 6.98 0.001% * 0.1456% (0.49 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 5 26.89 +/- 2.46 0.000% * 0.2683% (0.90 0.02 0.02) = 0.000% HA ASP- 93 - HN TYR 5 25.01 +/- 4.10 0.001% * 0.1230% (0.41 0.02 0.02) = 0.000% HA THR 14 - HN TYR 5 21.61 +/- 0.78 0.001% * 0.0524% (0.18 0.02 0.02) = 0.000% HA MET 96 - HN TYR 5 25.81 +/- 5.11 0.001% * 0.0924% (0.31 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.76, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.377, support = 6.1, residual support = 125.9: O HB2 TYR 5 - HN TYR 5 3.06 +/- 0.59 97.813% * 76.1115% (0.38 10.0 6.12 126.45) = 99.315% kept HB2 ASP- 6 - HN TYR 5 6.15 +/- 0.40 2.181% * 23.5585% (0.61 1.0 3.83 46.38) = 0.685% kept HG2 GLU- 36 - HN TYR 5 17.02 +/- 0.90 0.005% * 0.1988% (0.98 1.0 0.02 0.02) = 0.000% QB ASN 88 - HN TYR 5 22.01 +/- 1.41 0.001% * 0.1312% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 269 (6.71, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.56, residual support = 126.4: QD TYR 5 - HN TYR 5 3.38 +/- 0.12 99.983% * 99.7711% (1.00 7.56 126.45) = 100.000% kept QD PHE 51 - HN TYR 5 14.55 +/- 0.79 0.017% * 0.2289% (0.87 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.37, 8.86, 123.64 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 6.48, residual support = 71.9: O HA VAL 4 - HN TYR 5 2.26 +/- 0.05 99.954% * 99.6195% (1.00 10.0 6.48 71.87) = 100.000% kept HB2 SER 67 - HN TYR 5 8.73 +/- 0.61 0.033% * 0.0799% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 5 12.11 +/- 0.35 0.004% * 0.0308% (0.31 1.0 0.02 1.50) = 0.000% HA ALA 65 - HN TYR 5 14.23 +/- 1.12 0.002% * 0.0525% (0.53 1.0 0.02 0.02) = 0.000% HA LYS+ 58 - HN TYR 5 15.81 +/- 1.62 0.001% * 0.0799% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN TYR 5 13.62 +/- 0.40 0.002% * 0.0375% (0.38 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 5 13.24 +/- 0.45 0.003% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 5 14.81 +/- 0.69 0.001% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 5 48.81 +/-11.73 0.000% * 0.0646% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 271 (5.40, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 7.03, residual support = 125.2: O HA TYR 5 - HN TYR 5 2.94 +/- 0.00 93.488% * 87.0148% (0.97 10.0 7.07 126.45) = 98.971% kept HA LYS+ 21 - HN TYR 5 4.67 +/- 0.36 6.512% * 12.9852% (0.80 1.0 3.60 4.50) = 1.029% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 272 (0.84, 8.86, 123.64 ppm): 13 chemical-shift based assignments, quality = 0.521, support = 1.75, residual support = 58.0: QD1 LEU 68 - HN TYR 5 3.36 +/- 0.51 62.558% * 49.4644% (0.69 0.99 57.86) = 68.924% kept QD1 LEU 7 - HN TYR 5 3.75 +/- 0.30 36.360% * 38.3389% (0.15 3.42 58.28) = 31.049% kept QD1 ILE 9 - HN TYR 5 8.07 +/- 0.65 0.386% * 1.3396% (0.92 0.02 0.02) = 0.012% QG2 ILE 79 - HN TYR 5 8.67 +/- 0.48 0.234% * 1.3728% (0.95 0.02 0.02) = 0.007% QG2 ILE 9 - HN TYR 5 10.78 +/- 1.38 0.095% * 1.4225% (0.98 0.02 0.02) = 0.003% QD1 LEU 50 - HN TYR 5 8.87 +/- 0.83 0.247% * 0.4479% (0.31 0.02 0.02) = 0.002% HG LEU 71 - HN TYR 5 11.09 +/- 0.34 0.052% * 1.2122% (0.84 0.02 0.02) = 0.001% QD2 LEU 37 - HN TYR 5 13.63 +/- 1.15 0.020% * 0.8802% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 5 14.24 +/- 0.69 0.012% * 1.0279% (0.71 0.02 0.02) = 0.000% QG2 VAL 39 - HN TYR 5 15.90 +/- 0.70 0.007% * 1.4384% (0.99 0.02 0.02) = 0.000% QD2 LEU 61 - HN TYR 5 14.12 +/- 1.77 0.023% * 0.2542% (0.18 0.02 0.02) = 0.000% QG2 VAL 84 - HN TYR 5 17.96 +/- 0.62 0.003% * 1.4005% (0.97 0.02 0.02) = 0.000% QG1 VAL 84 - HN TYR 5 19.50 +/- 0.97 0.002% * 1.4005% (0.97 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 273 (9.24, 8.86, 123.64 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 6.1, residual support = 46.2: T HN ASP- 6 - HN TYR 5 4.36 +/- 0.12 94.402% * 90.2046% (0.98 10.00 6.13 46.38) = 99.380% kept HN GLY 76 - HN TYR 5 7.04 +/- 0.35 5.472% * 9.7051% (0.95 1.00 2.23 10.26) = 0.620% kept HN HIS 80 - HN TYR 5 13.19 +/- 0.34 0.126% * 0.0902% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 274 (2.26, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 23.2: HB3 TYR 22 - HN TYR 5 4.10 +/- 0.38 99.786% * 97.6901% (0.97 2.60 23.23) = 99.999% kept HG2 GLU- 19 - HN TYR 5 12.34 +/- 0.56 0.147% * 0.5658% (0.73 0.02 0.02) = 0.001% HB2 GLN 49 - HN TYR 5 16.06 +/- 0.62 0.032% * 0.7775% (1.00 0.02 0.02) = 0.000% HG2 MET 46 - HN TYR 5 16.69 +/- 1.38 0.030% * 0.1943% (0.25 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 5 23.12 +/- 1.18 0.004% * 0.7723% (0.99 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.29, 8.86, 123.64 ppm): 11 chemical-shift based assignments, quality = 0.95, support = 4.5, residual support = 4.5: QG LYS+ 21 - HN TYR 5 4.48 +/- 0.62 77.155% * 68.6520% (1.00 4.52 4.50) = 90.877% kept HB3 LYS+ 21 - HN TYR 5 6.18 +/- 0.80 17.894% * 29.6490% (0.45 4.35 4.50) = 9.102% kept HB3 LEU 31 - HN TYR 5 8.40 +/- 1.20 2.702% * 0.2933% (0.97 0.02 0.02) = 0.014% HG13 ILE 79 - HN TYR 5 8.65 +/- 0.66 1.564% * 0.2087% (0.69 0.02 0.02) = 0.006% HG12 ILE 48 - HN TYR 5 13.17 +/- 0.77 0.135% * 0.2538% (0.84 0.02 0.02) = 0.001% HG LEU 50 - HN TYR 5 11.23 +/- 0.60 0.311% * 0.0601% (0.20 0.02 0.02) = 0.000% QG LYS+ 99 - HN TYR 5 24.21 +/- 5.98 0.057% * 0.2087% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 5 13.77 +/- 1.32 0.102% * 0.0972% (0.32 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 5 14.24 +/- 0.69 0.075% * 0.1292% (0.43 0.02 0.02) = 0.000% QG LYS+ 92 - HN TYR 5 24.82 +/- 3.17 0.004% * 0.2636% (0.87 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 5 54.41 +/-10.48 0.000% * 0.1843% (0.61 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 277 (10.21, 8.11, 123.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 278 (1.34, 8.11, 123.66 ppm): 12 chemical-shift based assignments, quality = 0.849, support = 0.02, residual support = 0.323: QG LYS+ 120 - HN LYS+ 119 6.70 +/- 0.38 99.933% * 11.1169% (0.85 0.02 0.32) = 99.942% kept QG LYS+ 109 - HN LYS+ 119 26.88 +/- 3.49 0.060% * 9.7943% (0.75 0.02 0.02) = 0.052% HG3 ARG+ 47 - HN LYS+ 119 67.78 +/-14.77 0.002% * 9.7943% (0.75 0.02 0.02) = 0.002% HB3 LEU 28 - HN LYS+ 119 69.00 +/-12.42 0.001% * 12.7025% (0.97 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 119 72.54 +/-15.21 0.001% * 7.7732% (0.59 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 119 55.50 +/-12.12 0.002% * 3.7907% (0.29 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN LYS+ 119 73.68 +/-15.49 0.001% * 6.7427% (0.52 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 119 66.33 +/-12.69 0.000% * 11.1169% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 119 68.77 +/-13.51 0.000% * 12.7025% (0.97 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 119 70.73 +/-14.08 0.000% * 6.7427% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 119 68.11 +/-13.75 0.000% * 5.7458% (0.44 0.02 0.02) = 0.000% HG LEU 28 - HN LYS+ 119 68.48 +/-12.32 0.001% * 1.9774% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 1.20 A, eliminated. Peak unassigned. Peak 279 (4.52, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.103, support = 2.89, residual support = 8.45: O HA PHE 91 - HN LYS+ 92 2.30 +/- 0.07 98.469% * 99.0992% (0.10 10.0 2.89 8.45) = 99.999% kept HA ASP- 93 - HN LYS+ 92 5.14 +/- 0.23 0.801% * 0.0933% (0.10 1.0 0.02 4.80) = 0.001% HA SER 45 - HN LYS+ 92 12.01 +/- 4.68 0.239% * 0.1048% (0.11 1.0 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 92 10.65 +/- 2.50 0.199% * 0.0759% (0.08 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 92 6.20 +/- 0.36 0.264% * 0.0286% (0.03 1.0 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 92 16.31 +/- 3.89 0.009% * 0.1439% (0.15 1.0 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 92 16.72 +/- 4.00 0.009% * 0.1155% (0.12 1.0 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 92 17.00 +/- 5.71 0.008% * 0.0492% (0.05 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 92 18.81 +/- 3.72 0.001% * 0.0401% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LYS+ 92 24.71 +/- 4.10 0.000% * 0.1103% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN LYS+ 92 27.71 +/- 3.11 0.000% * 0.1392% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 280 (1.66, 8.05, 124.02 ppm): 8 chemical-shift based assignments, quality = 0.0464, support = 1.86, residual support = 9.09: QD LYS+ 92 - HN LYS+ 92 2.41 +/- 0.46 99.904% * 86.3503% (0.05 1.86 9.09) = 99.999% kept QD LYS+ 99 - HN LYS+ 92 15.79 +/- 4.09 0.025% * 2.9751% (0.15 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN LYS+ 92 12.77 +/- 3.67 0.070% * 0.5940% (0.03 0.02 0.02) = 0.000% HB2 LEU 7 - HN LYS+ 92 21.90 +/- 2.83 0.000% * 2.1796% (0.11 0.02 0.02) = 0.000% HG LEU 7 - HN LYS+ 92 23.52 +/- 3.01 0.000% * 2.6919% (0.13 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 92 55.59 +/- 8.82 0.000% * 2.8394% (0.14 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 92 58.14 +/-10.02 0.000% * 1.3457% (0.07 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 92 61.18 +/-10.87 0.000% * 1.0239% (0.05 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 281 (8.04, 8.05, 124.02 ppm): 1 diagonal assignment: HN LYS+ 92 - HN LYS+ 92 (0.15) kept Peak 282 (1.29, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.126, support = 2.48, residual support = 9.09: QG LYS+ 92 - HN LYS+ 92 2.73 +/- 0.66 99.891% * 94.3113% (0.13 2.48 9.09) = 99.999% kept QG2 THR 10 - HN LYS+ 92 12.31 +/- 2.51 0.076% * 0.3891% (0.06 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 92 16.60 +/- 3.92 0.016% * 0.7283% (0.12 0.02 0.02) = 0.000% QG LYS+ 99 - HN LYS+ 92 16.14 +/- 3.62 0.009% * 0.6604% (0.11 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 92 20.88 +/- 2.72 0.002% * 0.8915% (0.15 0.02 0.02) = 0.000% HG13 ILE 79 - HN LYS+ 92 21.02 +/- 2.78 0.002% * 0.6604% (0.11 0.02 0.02) = 0.000% QG LYS+ 21 - HN LYS+ 92 25.17 +/- 3.43 0.001% * 0.9075% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 92 22.34 +/- 3.77 0.002% * 0.2868% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 92 27.87 +/- 3.59 0.001% * 0.3739% (0.06 0.02 0.02) = 0.000% HG LEU 50 - HN LYS+ 92 22.19 +/- 3.09 0.001% * 0.2025% (0.03 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 92 48.38 +/- 7.23 0.000% * 0.5884% (0.10 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 285 (4.22, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.115, support = 2.29, residual support = 9.09: O HA LYS+ 92 - HN LYS+ 92 2.89 +/- 0.05 99.478% * 99.1827% (0.11 10.0 2.29 9.09) = 100.000% kept HB THR 85 - HN LYS+ 92 12.05 +/- 3.82 0.197% * 0.1286% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN LYS+ 92 7.80 +/- 0.60 0.297% * 0.0443% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN LYS+ 92 16.50 +/- 4.11 0.025% * 0.0992% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN LYS+ 92 20.38 +/- 3.93 0.002% * 0.0891% (0.10 1.0 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 92 25.13 +/- 3.84 0.000% * 0.0443% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN LYS+ 92 31.46 +/- 3.35 0.000% * 0.1228% (0.14 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 92 28.16 +/- 3.36 0.000% * 0.0289% (0.03 1.0 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 92 35.03 +/- 3.77 0.000% * 0.0992% (0.11 1.0 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 92 33.30 +/- 3.45 0.000% * 0.0324% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN LYS+ 92 57.55 +/- 9.01 0.000% * 0.1286% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 287 (3.02, 8.05, 124.02 ppm): 3 chemical-shift based assignments, quality = 0.0551, support = 0.02, residual support = 0.02: HD3 ARG+ 47 - HN LYS+ 92 13.07 +/- 5.11 77.488% * 11.8092% (0.03 0.02 0.02) = 55.901% kept HB2 TYR 100 - HN LYS+ 92 20.14 +/- 3.69 20.253% * 29.0459% (0.07 0.02 0.02) = 35.937% kept HE2 LYS+ 58 - HN LYS+ 92 25.15 +/- 4.10 2.259% * 59.1449% (0.15 0.02 0.02) = 8.162% kept Distance limit 5.02 A violated in 19 structures by 7.09 A, eliminated. Peak unassigned. Peak 288 (4.77, 8.05, 124.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 294 (7.87, 7.88, 123.47 ppm): 1 diagonal assignment: HN LYS+ 118 - HN LYS+ 118 (0.24) kept Peak 295 (4.56, 7.88, 123.47 ppm): 4 chemical-shift based assignments, quality = 0.0721, support = 0.0198, residual support = 0.0198: HA ASP- 112 - HN LYS+ 118 18.70 +/- 0.84 97.183% * 17.2258% (0.07 0.02 0.02) = 96.792% kept HA ASP- 105 - HN LYS+ 118 37.26 +/- 4.15 2.327% * 17.2258% (0.07 0.02 0.02) = 2.318% kept HB THR 10 - HN LYS+ 118 64.58 +/-13.83 0.202% * 40.5268% (0.17 0.02 0.02) = 0.473% HA TYR 100 - HN LYS+ 118 50.88 +/- 4.74 0.288% * 25.0216% (0.11 0.02 0.02) = 0.417% Distance limit 5.05 A violated in 20 structures by 13.57 A, eliminated. Peak unassigned. Peak 296 (4.12, 7.88, 123.47 ppm): 6 chemical-shift based assignments, quality = 0.232, support = 0.237, residual support = 0.23: HA LYS+ 119 - HN LYS+ 118 5.03 +/- 0.12 89.002% * 73.6805% (0.24 0.24 0.23) = 98.321% kept HA LYS+ 120 - HN LYS+ 118 7.54 +/- 0.25 8.103% * 12.8241% (0.04 0.24 0.02) = 1.558% kept HA ARG+ 115 - HN LYS+ 118 8.98 +/- 0.33 2.894% * 2.7918% (0.11 0.02 0.02) = 0.121% HA THR 106 - HN LYS+ 118 34.62 +/- 3.33 0.001% * 1.0906% (0.04 0.02 0.02) = 0.000% HA1 GLY 72 - HN LYS+ 118 71.21 +/-13.36 0.000% * 4.0284% (0.15 0.02 0.02) = 0.000% HA LYS+ 34 - HN LYS+ 118 63.55 +/-11.49 0.000% * 5.5847% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 297 (1.54, 7.88, 123.47 ppm): 9 chemical-shift based assignments, quality = 0.162, support = 0.235, residual support = 0.235: QD LYS+ 118 - HN LYS+ 118 4.12 +/- 0.30 99.999% * 59.5231% (0.16 0.24 0.24) = 100.000% kept HG LEU 61 - HN LYS+ 118 67.16 +/-13.55 0.000% * 7.2231% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LYS+ 118 68.54 +/-11.89 0.000% * 6.8025% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 118 70.25 +/-14.92 0.000% * 4.8980% (0.16 0.02 0.02) = 0.000% QD LYS+ 32 - HN LYS+ 118 56.84 +/-10.76 0.000% * 1.4583% (0.05 0.02 0.02) = 0.000% QD LYS+ 69 - HN LYS+ 118 64.00 +/-11.19 0.000% * 3.3038% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN LYS+ 118 70.93 +/-12.17 0.000% * 6.8025% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 118 65.91 +/-13.12 0.000% * 7.2231% (0.23 0.02 0.02) = 0.000% QD LYS+ 21 - HN LYS+ 118 62.32 +/-11.80 0.000% * 2.7657% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 298 (1.57, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.515, support = 6.83, residual support = 57.3: QD LYS+ 69 - HN ASP- 70 3.33 +/- 0.87 60.284% * 66.2230% (0.57 7.04 57.94) = 82.931% kept HB3 LYS+ 69 - HN ASP- 70 3.79 +/- 0.37 30.839% * 24.2606% (0.25 5.96 57.94) = 15.542% kept QD LYS+ 66 - HN ASP- 70 4.97 +/- 0.91 8.688% * 8.4559% (0.12 4.45 13.87) = 1.526% kept QD LYS+ 58 - HN ASP- 70 10.64 +/- 1.76 0.094% * 0.1658% (0.50 0.02 0.02) = 0.000% HG LEU 61 - HN ASP- 70 12.03 +/- 2.19 0.053% * 0.0603% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 70 12.36 +/- 1.23 0.024% * 0.1102% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 70 16.38 +/- 1.09 0.004% * 0.2002% (0.61 0.02 0.02) = 0.000% HB2 LEU 57 - HN ASP- 70 16.32 +/- 1.95 0.005% * 0.1228% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 70 17.06 +/- 0.96 0.003% * 0.1575% (0.48 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 70 16.33 +/- 0.82 0.004% * 0.0429% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ASP- 70 18.57 +/- 0.91 0.002% * 0.0603% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 70 56.55 +/-10.37 0.000% * 0.1403% (0.43 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.92, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.658, support = 6.42, residual support = 62.4: O HB2 ASP- 70 - HN ASP- 70 2.56 +/- 0.38 99.451% * 99.4064% (0.66 10.0 6.42 62.42) = 100.000% kept HD3 ARG+ 74 - HN ASP- 70 7.95 +/- 1.63 0.431% * 0.0864% (0.57 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 70 9.20 +/- 1.39 0.079% * 0.0994% (0.66 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 70 11.52 +/- 0.91 0.019% * 0.0994% (0.66 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 70 12.10 +/- 1.63 0.014% * 0.0340% (0.22 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 70 16.23 +/- 1.10 0.002% * 0.0524% (0.35 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 70 16.94 +/- 1.36 0.002% * 0.0340% (0.22 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 70 16.82 +/- 1.01 0.002% * 0.0174% (0.12 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 70 20.39 +/- 1.96 0.000% * 0.0564% (0.37 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 70 26.84 +/- 1.40 0.000% * 0.0987% (0.65 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 70 43.49 +/- 9.93 0.000% * 0.0154% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 300 (5.30, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 301 (4.38, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.499, support = 5.4, residual support = 62.2: O HA ASP- 70 - HN ASP- 70 2.82 +/- 0.02 83.850% * 90.5997% (0.50 10.0 5.42 62.42) = 98.172% kept HB2 SER 67 - HN ASP- 70 3.90 +/- 0.49 15.891% * 8.9015% (0.22 1.0 4.40 49.74) = 1.828% kept HA VAL 4 - HN ASP- 70 9.97 +/- 0.50 0.046% * 0.0906% (0.50 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 70 8.75 +/- 1.02 0.130% * 0.0183% (0.10 1.0 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 70 12.87 +/- 1.99 0.015% * 0.1175% (0.65 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 70 10.99 +/- 2.50 0.061% * 0.0264% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN ASP- 70 13.84 +/- 0.65 0.006% * 0.0990% (0.55 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 70 18.75 +/- 1.32 0.001% * 0.0296% (0.16 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 70 49.72 +/-11.29 0.000% * 0.1175% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.63, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 6.04, residual support = 62.4: O HB3 ASP- 70 - HN ASP- 70 2.53 +/- 0.44 99.980% * 99.6299% (0.64 10.0 6.04 62.42) = 100.000% kept QB ASN 29 - HN ASP- 70 12.13 +/- 0.76 0.014% * 0.0230% (0.15 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 70 16.00 +/- 0.70 0.003% * 0.1023% (0.65 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 70 15.18 +/- 0.40 0.003% * 0.0181% (0.12 1.0 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 70 28.29 +/- 6.38 0.000% * 0.1012% (0.65 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 70 25.09 +/- 6.75 0.001% * 0.0204% (0.13 1.0 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 70 33.60 +/- 7.01 0.000% * 0.0626% (0.40 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 70 49.15 +/-10.41 0.000% * 0.0424% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.89, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 7.38, residual support = 57.0: HB2 LYS+ 69 - HN ASP- 70 2.79 +/- 0.39 96.483% * 56.7366% (0.25 7.45 57.94) = 97.764% kept HB2 LYS+ 66 - HN ASP- 70 6.34 +/- 0.78 3.067% * 40.7879% (0.30 4.48 13.87) = 2.234% kept HG3 GLU- 3 - HN ASP- 70 8.33 +/- 1.26 0.253% * 0.4060% (0.66 0.02 0.02) = 0.002% QB GLU- 60 - HN ASP- 70 11.02 +/- 2.63 0.151% * 0.1385% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 70 11.37 +/- 1.62 0.034% * 0.0626% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 70 15.46 +/- 0.76 0.005% * 0.2789% (0.45 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 70 23.55 +/- 6.26 0.001% * 0.2789% (0.45 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 70 21.37 +/- 6.19 0.002% * 0.1385% (0.22 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 70 21.70 +/- 0.80 0.001% * 0.3391% (0.55 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 70 23.76 +/- 3.10 0.001% * 0.3641% (0.59 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 70 26.77 +/- 6.62 0.000% * 0.3979% (0.65 0.02 0.02) = 0.000% HB3 GLN 56 - HN ASP- 70 17.81 +/- 1.87 0.002% * 0.0711% (0.12 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 305 (3.88, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.651, support = 6.24, residual support = 35.3: HB3 SER 67 - HN ASP- 70 3.46 +/- 0.83 78.456% * 32.4657% (0.65 4.57 49.74) = 63.965% kept HA LEU 68 - HN ASP- 70 4.61 +/- 0.14 21.497% * 66.7497% (0.66 9.21 9.64) = 36.035% kept QB SER 95 - HN ASP- 70 20.95 +/- 8.24 0.033% * 0.1053% (0.48 0.02 0.02) = 0.000% HA LYS+ 33 - HN ASP- 70 17.20 +/- 0.79 0.008% * 0.0938% (0.43 0.02 0.02) = 0.000% HB3 SER 45 - HN ASP- 70 22.54 +/- 1.08 0.002% * 0.1450% (0.66 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASP- 70 45.21 +/-10.09 0.001% * 0.1371% (0.62 0.02 0.02) = 0.000% HA VAL 39 - HN ASP- 70 23.40 +/- 0.77 0.001% * 0.1161% (0.53 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 70 22.47 +/- 0.80 0.002% * 0.0821% (0.37 0.02 0.02) = 0.000% HB THR 41 - HN ASP- 70 24.87 +/- 0.76 0.001% * 0.1053% (0.48 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 306 (8.25, 8.26, 123.21 ppm): 1 diagonal assignment: HN ASP- 70 - HN ASP- 70 (0.62) kept Peak 307 (1.74, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.409, support = 6.3, residual support = 72.9: QD1 LEU 71 - HN ASP- 70 4.28 +/- 0.93 71.648% * 34.0925% (0.32 5.91 72.89) = 57.303% kept HB3 LEU 71 - HN ASP- 70 5.48 +/- 0.73 28.096% * 64.7786% (0.53 6.82 72.89) = 42.696% kept HD2 LYS+ 34 - HN ASP- 70 15.60 +/- 1.35 0.035% * 0.1981% (0.55 0.02 0.02) = 0.000% QB ARG+ 78 - HN ASP- 70 14.64 +/- 0.57 0.043% * 0.1343% (0.37 0.02 0.02) = 0.000% HB VAL 4 - HN ASP- 70 12.39 +/- 0.73 0.139% * 0.0366% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 70 17.66 +/- 1.26 0.017% * 0.1154% (0.32 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 70 21.49 +/- 1.13 0.005% * 0.2289% (0.64 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 70 41.31 +/-10.13 0.005% * 0.1248% (0.35 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 70 21.02 +/- 0.90 0.005% * 0.0975% (0.27 0.02 0.02) = 0.000% QB LYS+ 92 - HN ASP- 70 24.00 +/- 4.88 0.007% * 0.0469% (0.13 0.02 0.02) = 0.000% QB LYS+ 119 - HN ASP- 70 65.44 +/-11.18 0.000% * 0.0732% (0.20 0.02 0.02) = 0.000% QB LYS+ 120 - HN ASP- 70 68.50 +/-11.16 0.000% * 0.0732% (0.20 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.05 A, kept. Peak 308 (7.27, 7.27, 123.17 ppm): 1 diagonal assignment: HN ASP- 63 - HN ASP- 63 (0.70) kept Peak 309 (8.82, 7.27, 123.17 ppm): 2 chemical-shift based assignments, quality = 0.637, support = 5.51, residual support = 28.7: T HN THR 62 - HN ASP- 63 2.43 +/- 0.23 99.998% * 99.9301% (0.64 10.00 5.51 28.74) = 100.000% kept HN ARG+ 78 - HN ASP- 63 15.80 +/- 1.04 0.002% * 0.0699% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 310 (2.50, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 4.75, residual support = 25.9: O HB3 ASP- 63 - HN ASP- 63 2.75 +/- 0.50 99.928% * 99.8433% (0.73 10.0 4.75 25.92) = 100.000% kept HB3 ASP- 30 - HN ASP- 63 11.71 +/- 0.92 0.026% * 0.0972% (0.71 1.0 0.02 0.02) = 0.000% QB MET 96 - HN ASP- 63 17.08 +/- 7.53 0.046% * 0.0344% (0.25 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 63 22.40 +/- 1.63 0.001% * 0.0251% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 311 (2.92, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.733, support = 4.75, residual support = 25.9: O HB2 ASP- 63 - HN ASP- 63 3.13 +/- 0.37 99.563% * 99.4326% (0.73 10.0 4.75 25.92) = 100.000% kept HB2 ASP- 70 - HN ASP- 63 9.66 +/- 0.93 0.182% * 0.0994% (0.73 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 63 10.54 +/- 0.92 0.116% * 0.0604% (0.45 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 63 11.37 +/- 0.75 0.056% * 0.0994% (0.73 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 63 11.66 +/- 0.98 0.058% * 0.0277% (0.20 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 63 16.89 +/- 1.46 0.006% * 0.0920% (0.68 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 63 13.81 +/- 1.25 0.017% * 0.0277% (0.20 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 63 21.10 +/- 1.60 0.001% * 0.0645% (0.48 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 63 24.89 +/- 1.95 0.001% * 0.0962% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 312 (4.70, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.728, support = 4.62, residual support = 25.9: O HA ASP- 63 - HN ASP- 63 2.78 +/- 0.10 99.905% * 99.7501% (0.73 10.0 4.62 25.92) = 100.000% kept HA SER 27 - HN ASP- 63 9.10 +/- 0.75 0.090% * 0.0490% (0.36 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 63 17.57 +/- 2.87 0.003% * 0.0952% (0.70 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN ASP- 63 17.85 +/- 1.33 0.002% * 0.0806% (0.59 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 63 21.46 +/- 1.34 0.001% * 0.0251% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 313 (1.05, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.637, support = 2.06, residual support = 7.43: QD2 LEU 71 - HN ASP- 63 4.33 +/- 0.76 97.097% * 97.5975% (0.64 2.06 7.43) = 99.977% kept HB3 LEU 50 - HN ASP- 63 10.33 +/- 1.07 1.367% * 0.9489% (0.64 0.02 0.02) = 0.014% QB ALA 81 - HN ASP- 63 10.21 +/- 1.02 1.163% * 0.3731% (0.25 0.02 0.02) = 0.005% QG2 THR 10 - HN ASP- 63 12.46 +/- 1.80 0.373% * 1.0804% (0.73 0.02 0.02) = 0.004% Distance limit 3.87 A violated in 6 structures by 0.54 A, kept. Peak 314 (4.49, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 3.59, residual support = 28.7: O HA THR 62 - HN ASP- 63 3.24 +/- 0.10 99.504% * 99.5481% (0.73 10.0 3.59 28.74) = 100.000% kept HA ASP- 93 - HN ASP- 63 16.67 +/- 8.31 0.354% * 0.0450% (0.33 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 63 11.22 +/- 1.22 0.085% * 0.0569% (0.42 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 63 19.62 +/- 8.74 0.041% * 0.0569% (0.42 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 63 18.83 +/- 4.91 0.009% * 0.0927% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 63 20.31 +/- 2.04 0.002% * 0.0927% (0.68 1.0 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 63 17.88 +/- 1.17 0.004% * 0.0310% (0.23 1.0 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 63 22.02 +/- 1.19 0.001% * 0.0768% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 315 (0.51, 7.27, 123.17 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 4.66, residual support = 11.0: QD1 LEU 28 - HN ASP- 63 2.60 +/- 1.09 100.000% *100.0000% (0.70 4.66 11.03) = 100.000% kept Distance limit 4.11 A violated in 1 structures by 0.12 A, kept. Peak 316 (0.82, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.484, support = 2.61, residual support = 6.35: QD2 LEU 28 - HN ASP- 63 4.24 +/- 1.52 62.284% * 33.0296% (0.28 3.18 11.03) = 53.095% kept QD2 LEU 61 - HN ASP- 63 4.77 +/- 0.68 32.268% * 54.9345% (0.73 2.00 0.90) = 45.750% kept HG LEU 71 - HN ASP- 63 6.77 +/- 0.51 4.068% * 10.9338% (0.39 0.75 7.43) = 1.148% kept QG2 ILE 79 - HN ASP- 63 9.02 +/- 1.03 0.695% * 0.2080% (0.28 0.02 0.02) = 0.004% QG2 VAL 84 - HN ASP- 63 9.62 +/- 1.11 0.379% * 0.1890% (0.25 0.02 0.02) = 0.002% QG2 THR 10 - HN ASP- 63 12.46 +/- 1.80 0.077% * 0.3514% (0.47 0.02 0.02) = 0.001% QD2 LEU 7 - HN ASP- 63 12.31 +/- 0.95 0.132% * 0.1710% (0.23 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASP- 63 13.26 +/- 2.17 0.071% * 0.0855% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 63 15.02 +/- 1.39 0.026% * 0.0971% (0.13 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.02 A, kept. Peak 317 (4.28, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.695, support = 3.58, residual support = 28.7: HB THR 62 - HN ASP- 63 4.48 +/- 0.23 92.827% * 97.9010% (0.70 3.58 28.74) = 99.984% kept HA LEU 71 - HN ASP- 63 7.68 +/- 1.03 5.558% * 0.1606% (0.20 0.02 7.43) = 0.010% HB2 SER 27 - HN ASP- 63 9.20 +/- 0.96 1.480% * 0.3270% (0.42 0.02 0.02) = 0.005% HA LEU 35 - HN ASP- 63 15.78 +/- 0.99 0.053% * 0.4824% (0.61 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 63 14.95 +/- 1.04 0.078% * 0.0891% (0.11 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 63 50.12 +/-10.06 0.002% * 0.5574% (0.71 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 63 45.19 +/- 8.57 0.001% * 0.4824% (0.61 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.12 A, kept. Peak 318 (1.29, 7.27, 123.17 ppm): 11 chemical-shift based assignments, quality = 0.632, support = 0.19, residual support = 0.18: HG12 ILE 48 - HN ASP- 63 7.05 +/- 0.87 73.075% * 58.0200% (0.64 0.19 0.19) = 97.188% kept HB3 LEU 31 - HN ASP- 63 10.51 +/- 1.21 7.917% * 6.4998% (0.70 0.02 0.02) = 1.180% kept QG LYS+ 92 - HN ASP- 63 16.86 +/- 6.21 4.615% * 6.1623% (0.66 0.02 0.02) = 0.652% kept HG13 ILE 79 - HN ASP- 63 12.00 +/- 1.09 3.642% * 4.4450% (0.48 0.02 0.02) = 0.371% QG2 THR 10 - HN ASP- 63 12.46 +/- 1.80 4.754% * 2.9032% (0.31 0.02 0.02) = 0.316% HB3 LYS+ 58 - HN ASP- 63 12.67 +/- 0.91 2.735% * 2.2307% (0.24 0.02 0.02) = 0.140% HG LEU 50 - HN ASP- 63 12.74 +/- 1.21 2.556% * 1.2034% (0.13 0.02 0.02) = 0.070% QG LYS+ 21 - HN ASP- 63 18.35 +/- 0.69 0.257% * 6.8559% (0.73 0.02 0.02) = 0.040% QG LYS+ 99 - HN ASP- 63 21.47 +/- 6.30 0.318% * 4.4450% (0.48 0.02 0.02) = 0.032% HB3 LYS+ 21 - HN ASP- 63 20.75 +/- 0.61 0.123% * 3.3446% (0.36 0.02 0.02) = 0.009% QB ALA 116 - HN ASP- 63 52.32 +/- 9.99 0.010% * 3.8901% (0.42 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 12 structures by 1.35 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 319 (1.82, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.505, support = 0.02, residual support = 0.02: HG2 LYS+ 32 - HN ASP- 63 8.81 +/- 0.75 30.385% * 16.3798% (0.56 0.02 0.02) = 48.606% kept HB2 LEU 50 - HN ASP- 63 10.48 +/- 1.31 13.489% * 13.8652% (0.48 0.02 0.02) = 18.266% kept QB LYS+ 32 - HN ASP- 63 8.24 +/- 1.12 45.797% * 3.3070% (0.11 0.02 0.02) = 14.791% kept HB3 MET 46 - HN ASP- 63 12.06 +/- 1.14 4.531% * 20.2748% (0.70 0.02 0.02) = 8.971% kept HG LEU 35 - HN ASP- 63 13.60 +/- 1.30 2.269% * 21.4331% (0.73 0.02 0.02) = 4.749% kept HB2 LEU 35 - HN ASP- 63 13.97 +/- 1.20 1.964% * 21.4331% (0.73 0.02 0.02) = 4.111% kept HB VAL 82 - HN ASP- 63 14.66 +/- 1.31 1.566% * 3.3070% (0.11 0.02 0.02) = 0.506% kept Distance limit 5.47 A violated in 17 structures by 1.67 A, eliminated. Peak unassigned. Peak 320 (4.87, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.138, support = 0.155, residual support = 0.152: HA GLU- 60 - HN ASP- 63 6.61 +/- 0.54 94.855% * 33.2452% (0.13 0.16 0.16) = 97.460% kept HA ILE 79 - HN ASP- 63 12.13 +/- 0.96 2.901% * 15.4736% (0.48 0.02 0.02) = 1.387% kept HA ASP- 83 - HN ASP- 63 14.22 +/- 1.37 1.176% * 23.9194% (0.73 0.02 0.02) = 0.870% kept HA THR 10 - HN ASP- 63 14.94 +/- 1.42 0.967% * 7.3827% (0.23 0.02 0.02) = 0.221% HA ASP- 54 - HN ASP- 63 21.05 +/- 1.15 0.101% * 19.9792% (0.61 0.02 0.02) = 0.062% Distance limit 5.50 A violated in 14 structures by 1.08 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 321 (1.58, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.609, support = 0.185, residual support = 1.93: HG2 ARG+ 47 - HN ASP- 63 8.97 +/- 0.96 11.567% * 50.5266% (0.72 0.23 0.16) = 68.904% kept QD LYS+ 66 - HN ASP- 63 6.20 +/- 0.99 76.626% * 1.9988% (0.33 0.02 10.07) = 18.057% kept HB3 GLN 49 - HN ASP- 63 11.56 +/- 1.33 3.173% * 25.0908% (0.36 0.23 0.02) = 9.387% kept QD LYS+ 58 - HN ASP- 63 11.45 +/- 1.53 3.911% * 4.4188% (0.73 0.02 0.02) = 2.037% kept HB2 LEU 57 - HN ASP- 63 12.69 +/- 1.45 1.485% * 3.9983% (0.66 0.02 0.02) = 0.700% kept HB3 LYS+ 58 - HN ASP- 63 12.67 +/- 0.91 1.535% * 2.0412% (0.34 0.02 0.02) = 0.370% QD LYS+ 69 - HN ASP- 63 12.76 +/- 0.93 1.277% * 2.3456% (0.39 0.02 0.02) = 0.353% HG3 LYS+ 34 - HN ASP- 63 15.91 +/- 1.22 0.342% * 4.3700% (0.72 0.02 0.02) = 0.176% HB3 LEU 37 - HN ASP- 63 20.51 +/- 0.90 0.070% * 0.9926% (0.16 0.02 0.02) = 0.008% QB ARG+ 115 - HN ASP- 63 53.71 +/-10.59 0.015% * 4.2174% (0.70 0.02 0.02) = 0.007% Distance limit 5.23 A violated in 10 structures by 0.77 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 322 (8.19, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 3.89, residual support = 21.5: HN GLY 64 - HN ASP- 63 3.13 +/- 0.71 99.146% * 92.1413% (0.64 1.00 3.89 21.53) = 99.993% kept T HN MET 96 - HN ASP- 63 18.52 +/- 9.16 0.161% * 3.0888% (0.42 10.00 0.02 0.02) = 0.005% HN LEU 31 - HN ASP- 63 9.69 +/- 0.64 0.209% * 0.4893% (0.66 1.00 0.02 0.02) = 0.001% HN ASP- 93 - HN ASP- 63 17.89 +/- 7.91 0.462% * 0.1215% (0.16 1.00 0.02 0.02) = 0.001% HN GLY 86 - HN ASP- 63 16.81 +/- 1.26 0.010% * 0.4733% (0.64 1.00 0.02 0.02) = 0.000% HN GLY 87 - HN ASP- 63 17.63 +/- 1.44 0.007% * 0.4557% (0.61 1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN ASP- 63 22.51 +/- 6.88 0.004% * 0.2656% (0.36 1.00 0.02 0.02) = 0.000% T HN GLY 108 - HN ASP- 63 41.97 +/- 7.49 0.000% * 2.6556% (0.36 10.00 0.02 0.02) = 0.000% HN ARG+ 115 - HN ASP- 63 59.44 +/-11.44 0.000% * 0.3089% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 323 (4.86, 8.65, 123.02 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 4.5, residual support = 20.6: O HA ASP- 83 - HN VAL 84 2.27 +/- 0.03 99.964% * 99.7588% (0.83 10.0 4.50 20.59) = 100.000% kept HA THR 10 - HN VAL 84 9.41 +/- 1.54 0.034% * 0.0513% (0.43 1.0 0.02 0.29) = 0.000% HA ILE 79 - HN VAL 84 13.60 +/- 0.26 0.002% * 0.0881% (0.74 1.0 0.02 0.02) = 0.000% HA ASP- 54 - HN VAL 84 24.32 +/- 1.29 0.000% * 0.1018% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 324 (0.84, 8.65, 123.02 ppm): 12 chemical-shift based assignments, quality = 0.855, support = 4.58, residual support = 63.0: QG2 VAL 84 - HN VAL 84 2.15 +/- 0.56 74.421% * 43.6571% (0.86 4.43 63.10) = 73.465% kept QG1 VAL 84 - HN VAL 84 2.71 +/- 0.40 24.505% * 47.6115% (0.83 5.01 63.10) = 26.381% kept QG2 THR 10 - HN VAL 84 6.22 +/- 1.10 0.910% * 7.4522% (0.62 1.05 0.29) = 0.153% QG2 VAL 39 - HN VAL 84 7.19 +/- 0.77 0.098% * 0.1970% (0.86 0.02 0.02) = 0.000% QG2 ILE 9 - HN VAL 84 9.91 +/- 0.84 0.019% * 0.1940% (0.85 0.02 0.02) = 0.000% QG2 ILE 79 - HN VAL 84 9.96 +/- 0.31 0.009% * 0.1940% (0.85 0.02 0.02) = 0.000% QD2 LEU 61 - HN VAL 84 9.24 +/- 2.66 0.030% * 0.0398% (0.17 0.02 0.02) = 0.000% QD1 ILE 9 - HN VAL 84 12.09 +/- 1.01 0.005% * 0.1803% (0.79 0.02 0.02) = 0.000% QD2 LEU 37 - HN VAL 84 13.12 +/- 0.89 0.002% * 0.1138% (0.50 0.02 0.02) = 0.000% QD1 LEU 68 - HN VAL 84 15.24 +/- 0.71 0.001% * 0.1300% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 84 17.45 +/- 1.27 0.000% * 0.1744% (0.76 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 84 14.85 +/- 0.40 0.001% * 0.0559% (0.25 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.95, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 0.0199, residual support = 0.0199: HA ILE 48 - HN VAL 84 8.77 +/- 0.32 97.919% * 37.0925% (0.83 0.02 0.02) = 98.039% kept HA GLU- 19 - HN VAL 84 17.88 +/- 1.10 1.509% * 39.1245% (0.88 0.02 0.02) = 1.594% kept HA ASP- 6 - HN VAL 84 20.78 +/- 0.78 0.572% * 23.7830% (0.53 0.02 0.02) = 0.367% Distance limit 4.78 A violated in 20 structures by 3.97 A, eliminated. Peak unassigned. Peak 326 (4.17, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 4.57, residual support = 63.1: O HA VAL 84 - HN VAL 84 2.86 +/- 0.05 95.969% * 99.4292% (0.86 10.0 4.57 63.10) = 99.999% kept HA THR 85 - HN VAL 84 4.95 +/- 0.20 3.820% * 0.0282% (0.25 1.0 0.02 27.19) = 0.001% HA GLU- 89 - HN VAL 84 9.19 +/- 1.57 0.169% * 0.0979% (0.85 1.0 0.02 0.02) = 0.000% HB THR 14 - HN VAL 84 12.02 +/- 1.32 0.024% * 0.1005% (0.87 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN VAL 84 19.19 +/- 4.90 0.009% * 0.1012% (0.88 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN VAL 84 13.64 +/- 0.45 0.009% * 0.0979% (0.85 1.0 0.02 0.02) = 0.000% HA1 GLY 72 - HN VAL 84 20.86 +/- 1.01 0.001% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 84 63.71 +/-13.15 0.000% * 0.1012% (0.88 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 84 56.68 +/-11.67 0.000% * 0.0282% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 327 (5.10, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 6.19, residual support = 41.1: HA MET 46 - HN VAL 84 2.29 +/- 0.39 99.876% * 99.8109% (0.67 6.19 41.09) = 100.000% kept HA THR 11 - HN VAL 84 9.25 +/- 1.35 0.124% * 0.1891% (0.40 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 328 (2.42, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.331, support = 4.69, residual support = 20.6: HB3 ASP- 83 - HN VAL 84 4.21 +/- 0.39 99.973% * 98.7299% (0.33 4.69 20.59) = 100.000% kept HG3 MET 26 - HN VAL 84 17.96 +/- 1.30 0.021% * 1.1184% (0.88 0.02 0.02) = 0.000% HB3 ASP- 55 - HN VAL 84 22.02 +/- 1.59 0.006% * 0.1517% (0.12 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 329 (0.68, 8.65, 123.02 ppm): 8 chemical-shift based assignments, quality = 0.563, support = 3.97, residual support = 8.15: QG1 VAL 82 - HN VAL 84 4.31 +/- 0.77 79.577% * 89.0428% (0.57 4.04 8.34) = 97.705% kept QG2 THR 10 - HN VAL 84 6.22 +/- 1.10 16.504% * 10.0563% (0.25 1.05 0.29) = 2.289% kept QD1 ILE 48 - HN VAL 84 7.17 +/- 0.48 3.158% * 0.1052% (0.14 0.02 0.02) = 0.005% QD1 LEU 31 - HN VAL 84 10.73 +/- 1.03 0.311% * 0.1701% (0.22 0.02 0.02) = 0.001% QD1 LEU 57 - HN VAL 84 11.51 +/- 1.33 0.219% * 0.1518% (0.20 0.02 0.02) = 0.000% QD1 ILE 79 - HN VAL 84 11.60 +/- 0.63 0.180% * 0.1518% (0.20 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 84 14.58 +/- 0.78 0.046% * 0.1701% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 84 21.57 +/- 0.72 0.004% * 0.1518% (0.20 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 330 (2.26, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.876, support = 4.74, residual support = 63.0: O HB VAL 84 - HN VAL 84 3.27 +/- 0.50 91.961% * 93.4677% (0.88 10.0 4.73 63.10) = 99.422% kept HG2 MET 46 - HN VAL 84 5.45 +/- 0.65 7.964% * 6.2760% (0.20 1.0 6.02 41.09) = 0.578% kept HB2 GLN 49 - HN VAL 84 11.35 +/- 0.63 0.068% * 0.0928% (0.87 1.0 0.02 0.02) = 0.000% HB3 TYR 22 - HN VAL 84 17.90 +/- 0.85 0.004% * 0.0918% (0.86 1.0 0.02 0.02) = 0.000% HG2 GLU- 19 - HN VAL 84 19.37 +/- 1.04 0.003% * 0.0716% (0.67 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 331 (1.00, 8.65, 123.02 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 1.79, residual support = 2.29: QG2 THR 41 - HN VAL 84 6.21 +/- 2.01 39.754% * 49.6668% (0.46 2.25 3.47) = 63.056% kept QG2 THR 10 - HN VAL 84 6.22 +/- 1.10 24.916% * 44.0062% (0.88 1.05 0.29) = 35.017% kept QG2 VAL 43 - HN VAL 84 7.03 +/- 0.96 11.616% * 3.5856% (0.15 0.49 0.02) = 1.330% kept QG1 VAL 43 - HN VAL 84 6.19 +/- 0.77 20.830% * 0.8325% (0.87 0.02 0.02) = 0.554% kept QG2 THR 62 - HN VAL 84 10.45 +/- 2.46 2.635% * 0.4419% (0.46 0.02 0.02) = 0.037% QG1 VAL 38 - HN VAL 84 12.65 +/- 0.55 0.247% * 0.7945% (0.83 0.02 0.02) = 0.006% QG2 THR 106 - HN VAL 84 30.86 +/- 6.09 0.003% * 0.6725% (0.71 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.01 A, kept. Peak 332 (2.84, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 4.69, residual support = 20.6: HB2 ASP- 83 - HN VAL 84 4.37 +/- 0.32 91.914% * 99.5758% (0.20 4.69 20.59) = 99.963% kept HB3 ASN 12 - HN VAL 84 7.10 +/- 0.98 8.086% * 0.4242% (0.20 0.02 0.02) = 0.037% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 333 (8.65, 8.65, 123.02 ppm): 1 diagonal assignment: HN VAL 84 - HN VAL 84 (0.74) kept Peak 334 (3.88, 8.65, 123.02 ppm): 10 chemical-shift based assignments, quality = 0.834, support = 7.81, residual support = 56.5: HB3 SER 45 - HN VAL 84 3.54 +/- 0.55 98.944% * 98.3764% (0.83 7.81 56.52) = 99.998% kept HB THR 41 - HN VAL 84 9.41 +/- 1.92 0.516% * 0.1401% (0.46 0.02 3.47) = 0.001% HA LYS+ 33 - HN VAL 84 10.59 +/- 0.84 0.265% * 0.2225% (0.74 0.02 0.02) = 0.001% HA VAL 39 - HN VAL 84 11.50 +/- 0.95 0.143% * 0.1616% (0.53 0.02 0.02) = 0.000% QB SER 95 - HN VAL 84 14.30 +/- 3.70 0.075% * 0.1401% (0.46 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 84 14.80 +/- 0.64 0.030% * 0.2036% (0.67 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 84 18.11 +/- 0.79 0.008% * 0.2520% (0.83 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 84 16.36 +/- 0.91 0.015% * 0.0593% (0.20 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 84 21.48 +/- 1.34 0.003% * 0.2311% (0.76 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 84 40.10 +/- 8.03 0.000% * 0.2133% (0.71 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 335 (9.06, 8.65, 123.02 ppm): 1 chemical-shift based assignment, quality = 0.834, support = 5.91, residual support = 36.2: HN ARG+ 47 - HN VAL 84 3.89 +/- 0.30 100.000% *100.0000% (0.83 5.91 36.16) = 100.000% kept Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 336 (4.06, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.674, support = 7.47, residual support = 56.5: HB2 SER 45 - HN VAL 84 3.83 +/- 0.31 99.899% * 99.0285% (0.67 7.47 56.52) = 100.000% kept HA1 GLY 40 - HN VAL 84 12.54 +/- 0.68 0.094% * 0.3203% (0.81 0.02 0.02) = 0.000% HD2 PRO 23 - HN VAL 84 20.88 +/- 1.00 0.004% * 0.1556% (0.40 0.02 0.02) = 0.000% HA1 GLY 25 - HN VAL 84 22.81 +/- 0.96 0.002% * 0.1556% (0.40 0.02 0.02) = 0.000% HB THR 106 - HN VAL 84 35.65 +/- 6.84 0.000% * 0.3401% (0.86 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 337 (1.23, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.871, support = 3.57, residual support = 26.5: QG2 THR 85 - HN VAL 84 4.11 +/- 0.70 87.202% * 84.9108% (0.88 3.64 27.19) = 97.582% kept QG2 THR 10 - HN VAL 84 6.22 +/- 1.10 12.325% * 14.8794% (0.53 1.05 0.29) = 2.417% kept HB3 LEU 61 - HN VAL 84 11.44 +/- 2.34 0.473% * 0.2098% (0.40 0.02 0.02) = 0.001% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 338 (8.57, 8.56, 123.00 ppm): 1 diagonal assignment: HN GLU- 94 - HN GLU- 94 (0.88) kept Peak 339 (4.51, 8.56, 123.00 ppm): 11 chemical-shift based assignments, quality = 0.768, support = 4.18, residual support = 25.9: O HA ASP- 93 - HN GLU- 94 2.32 +/- 0.04 98.340% * 99.3041% (0.77 10.0 4.18 25.93) = 99.999% kept HA MET 96 - HN GLU- 94 6.53 +/- 1.17 0.651% * 0.0875% (0.68 1.0 0.02 0.02) = 0.001% HA THR 62 - HN GLU- 94 16.23 +/- 9.02 0.783% * 0.0285% (0.22 1.0 0.02 0.02) = 0.000% HA THR 41 - HN GLU- 94 16.37 +/- 5.38 0.079% * 0.1027% (0.79 1.0 0.02 0.02) = 0.000% HA SER 45 - HN GLU- 94 12.81 +/- 6.01 0.082% * 0.0557% (0.43 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN GLU- 94 8.35 +/- 0.54 0.048% * 0.0513% (0.40 1.0 0.02 0.02) = 0.000% HA THR 14 - HN GLU- 94 18.21 +/- 5.24 0.007% * 0.0648% (0.50 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN GLU- 94 11.69 +/- 0.59 0.006% * 0.0430% (0.33 1.0 0.02 0.02) = 0.000% HB THR 11 - HN GLU- 94 17.42 +/- 3.22 0.002% * 0.1105% (0.85 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN GLU- 94 22.91 +/- 4.72 0.001% * 0.0602% (0.47 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN GLU- 94 25.17 +/- 4.97 0.000% * 0.0917% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.24, 8.56, 123.00 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 3.95, residual support = 10.8: O HA GLU- 94 - HN GLU- 94 2.72 +/- 0.27 97.867% * 99.3629% (0.74 10.0 3.95 10.75) = 99.999% kept HB THR 85 - HN GLU- 94 13.71 +/- 5.65 1.215% * 0.0722% (0.54 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN GLU- 94 6.11 +/- 0.21 0.901% * 0.0331% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 94 13.83 +/- 1.78 0.009% * 0.0331% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN GLU- 94 17.98 +/- 2.27 0.002% * 0.1190% (0.88 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 94 21.23 +/- 6.85 0.003% * 0.0533% (0.40 1.0 0.02 0.02) = 0.000% HA MET 26 - HN GLU- 94 22.37 +/- 6.27 0.001% * 0.0994% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 94 28.81 +/- 5.36 0.000% * 0.1032% (0.77 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 94 32.17 +/- 5.60 0.000% * 0.0331% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 94 56.54 +/- 7.76 0.000% * 0.0909% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 346 (8.41, 8.56, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 5.81, residual support = 12.6: HN SER 95 - HN GLU- 94 2.75 +/- 0.56 99.918% * 98.6607% (0.61 5.81 12.60) = 100.000% kept HN GLU- 98 - HN GLU- 94 10.40 +/- 1.73 0.064% * 0.4288% (0.77 0.02 0.02) = 0.000% HN ALA 13 - HN GLU- 94 16.36 +/- 3.30 0.012% * 0.3198% (0.57 0.02 0.02) = 0.000% HN LEU 50 - HN GLU- 94 18.98 +/- 4.13 0.006% * 0.1233% (0.22 0.02 0.02) = 0.000% HN ARG+ 110 - HN GLU- 94 41.28 +/- 5.07 0.000% * 0.4676% (0.84 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 347 (1.90, 8.56, 123.00 ppm): 10 chemical-shift based assignments, quality = 0.676, support = 3.95, residual support = 10.8: O QB GLU- 94 - HN GLU- 94 2.69 +/- 0.35 99.781% * 99.3337% (0.68 10.0 3.95 10.75) = 100.000% kept QB GLU- 98 - HN GLU- 94 9.91 +/- 1.84 0.133% * 0.0361% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 94 16.59 +/- 6.21 0.028% * 0.1288% (0.88 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 94 11.76 +/- 1.67 0.027% * 0.0633% (0.43 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 94 20.23 +/- 7.68 0.013% * 0.1127% (0.77 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 94 16.10 +/- 3.66 0.010% * 0.0534% (0.36 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN GLU- 94 16.38 +/- 2.48 0.004% * 0.0841% (0.57 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLU- 94 23.60 +/- 6.03 0.004% * 0.0201% (0.14 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 94 24.77 +/- 5.54 0.001% * 0.0684% (0.47 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 94 27.74 +/- 5.14 0.000% * 0.0993% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 348 (2.18, 7.78, 122.88 ppm): 11 chemical-shift based assignments, quality = 0.508, support = 6.41, residual support = 134.8: O HB2 GLU- 36 - HN GLU- 36 2.23 +/- 0.19 90.174% * 88.7211% (0.51 10.0 6.40 134.84) = 98.740% kept HG3 GLU- 36 - HN GLU- 36 3.72 +/- 0.55 9.804% * 10.4089% (0.18 1.0 6.76 134.84) = 1.260% kept HB2 MET 26 - HN GLU- 36 11.67 +/- 0.52 0.005% * 0.0961% (0.56 1.0 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 36 11.05 +/- 0.73 0.007% * 0.0627% (0.36 1.0 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 36 12.65 +/- 1.01 0.003% * 0.0961% (0.56 1.0 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 36 14.37 +/- 0.69 0.001% * 0.1048% (0.61 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 36 15.49 +/- 2.27 0.001% * 0.0961% (0.56 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 36 17.37 +/- 3.98 0.001% * 0.1108% (0.64 1.0 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 36 14.83 +/- 0.98 0.001% * 0.1048% (0.61 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 36 20.46 +/- 5.01 0.001% * 0.1098% (0.63 1.0 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 36 20.16 +/- 1.75 0.000% * 0.0887% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.78, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.571, support = 0.02, residual support = 0.02: HD2 LYS+ 20 - HN GLU- 36 10.67 +/- 0.92 45.094% * 21.1781% (0.63 0.02 0.02) = 58.049% kept HB2 LEU 61 - HN GLU- 36 13.25 +/- 1.98 15.816% * 20.9441% (0.63 0.02 0.02) = 20.135% kept QD1 LEU 71 - HN GLU- 36 11.84 +/- 1.56 26.058% * 7.2885% (0.22 0.02 0.02) = 11.544% kept HB3 LYS+ 66 - HN GLU- 36 16.45 +/- 1.98 4.526% * 20.9441% (0.63 0.02 0.02) = 5.762% kept QB ARG+ 78 - HN GLU- 36 14.78 +/- 0.87 6.264% * 5.9409% (0.18 0.02 0.02) = 2.262% kept QB GLU- 3 - HN GLU- 36 17.62 +/- 0.63 2.110% * 17.1095% (0.51 0.02 0.02) = 2.194% kept QB LYS+ 109 - HN GLU- 36 35.58 +/- 7.53 0.132% * 6.5949% (0.20 0.02 0.02) = 0.053% Distance limit 3.79 A violated in 20 structures by 5.37 A, eliminated. Peak unassigned. Peak 350 (1.97, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 6.26, residual support = 132.6: O HB3 GLU- 36 - HN GLU- 36 3.42 +/- 0.14 90.199% * 84.5397% (0.61 10.0 6.31 134.84) = 98.307% kept HB2 LYS+ 33 - HN GLU- 36 5.12 +/- 0.36 8.624% * 15.2151% (0.64 1.0 3.41 4.27) = 1.692% kept HB2 MET 46 - HN GLU- 36 7.36 +/- 0.51 1.016% * 0.0614% (0.44 1.0 0.02 0.02) = 0.001% HG3 PRO 23 - HN GLU- 36 13.03 +/- 0.54 0.031% * 0.0845% (0.61 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 36 10.74 +/- 0.47 0.100% * 0.0223% (0.16 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - HN GLU- 36 15.35 +/- 1.11 0.013% * 0.0614% (0.44 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 36 14.54 +/- 0.83 0.017% * 0.0157% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 351 (7.77, 7.78, 122.88 ppm): 1 diagonal assignment: HN GLU- 36 - HN GLU- 36 (0.63) kept Peak 352 (3.93, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.44, support = 6.52, residual support = 134.8: O HA GLU- 36 - HN GLU- 36 2.76 +/- 0.04 99.876% * 99.4716% (0.44 10.0 6.52 134.84) = 100.000% kept QA GLY 86 - HN GLU- 36 12.19 +/- 2.05 0.027% * 0.1419% (0.63 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLU- 36 11.39 +/- 0.50 0.021% * 0.1107% (0.49 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN GLU- 36 10.66 +/- 0.29 0.031% * 0.0447% (0.20 1.0 0.02 0.02) = 0.000% HA LEU 28 - HN GLU- 36 10.27 +/- 0.38 0.039% * 0.0322% (0.14 1.0 0.02 0.02) = 0.000% QA GLY 87 - HN GLU- 36 14.68 +/- 1.71 0.006% * 0.0937% (0.41 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLU- 36 20.69 +/- 0.71 0.001% * 0.1052% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 353 (2.76, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 7.2, residual support = 134.8: HG2 GLU- 36 - HN GLU- 36 2.96 +/- 0.60 99.946% * 99.5853% (0.64 7.20 134.84) = 100.000% kept QB ASN 88 - HN GLU- 36 13.30 +/- 1.93 0.041% * 0.1455% (0.34 0.02 0.02) = 0.000% HB2 TYR 5 - HN GLU- 36 15.39 +/- 0.89 0.008% * 0.1346% (0.31 0.02 0.02) = 0.000% HB2 ASP- 6 - HN GLU- 36 16.91 +/- 0.77 0.005% * 0.1346% (0.31 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 354 (4.27, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 7.88, residual support = 81.7: O HA LEU 35 - HN GLU- 36 3.47 +/- 0.03 99.843% * 99.6483% (0.64 10.0 7.88 81.68) = 100.000% kept HB THR 62 - HN GLU- 36 16.06 +/- 3.05 0.023% * 0.0979% (0.63 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN GLU- 36 12.12 +/- 0.45 0.057% * 0.0278% (0.18 1.0 0.02 0.02) = 0.000% HA MET 26 - HN GLU- 36 12.56 +/- 0.56 0.046% * 0.0222% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN GLU- 36 17.70 +/- 4.73 0.024% * 0.0222% (0.14 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 36 17.57 +/- 0.78 0.006% * 0.0565% (0.36 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN GLU- 36 40.84 +/- 8.33 0.000% * 0.0525% (0.34 1.0 0.02 0.02) = 0.000% HA THR 111 - HN GLU- 36 46.10 +/- 9.11 0.000% * 0.0725% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 355 (0.98, 7.78, 122.88 ppm): 5 chemical-shift based assignments, quality = 0.567, support = 4.4, residual support = 51.1: QG2 VAL 43 - HN GLU- 36 2.13 +/- 0.44 84.005% * 67.4136% (0.57 4.46 51.15) = 98.106% kept QG1 VAL 43 - HN GLU- 36 3.31 +/- 0.91 13.829% * 7.2979% (0.20 1.40 51.15) = 1.748% kept QG2 THR 10 - HN GLU- 36 7.10 +/- 1.53 0.330% * 24.8882% (0.63 1.50 0.23) = 0.142% QG1 VAL 38 - HN GLU- 36 4.79 +/- 0.50 1.657% * 0.0750% (0.14 0.02 16.37) = 0.002% QG2 THR 41 - HN GLU- 36 6.55 +/- 0.60 0.180% * 0.3253% (0.62 0.02 23.51) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 356 (8.06, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.639, support = 10.3, residual support = 81.7: T HN LEU 35 - HN GLU- 36 2.32 +/- 0.09 99.149% * 99.3793% (0.64 10.00 10.34 81.68) = 99.998% kept T HN ASP- 44 - HN GLU- 36 5.36 +/- 0.57 0.821% * 0.2769% (0.18 10.00 0.02 7.05) = 0.002% HN ASP- 30 - HN GLU- 36 9.08 +/- 0.23 0.028% * 0.0604% (0.39 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN GLU- 36 17.04 +/- 1.71 0.001% * 0.0976% (0.63 1.00 0.02 0.02) = 0.000% HN LYS+ 92 - HN GLU- 36 17.79 +/- 2.65 0.001% * 0.0604% (0.39 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 36 24.29 +/- 0.86 0.000% * 0.0277% (0.18 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN GLU- 36 52.53 +/- 9.87 0.000% * 0.0976% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 357 (4.12, 7.78, 122.88 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 4.63, residual support = 12.0: HA LYS+ 34 - HN GLU- 36 3.80 +/- 0.18 99.994% * 99.0511% (0.64 4.63 11.96) = 100.000% kept HA1 GLY 72 - HN GLU- 36 19.56 +/- 0.85 0.006% * 0.1607% (0.24 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 36 33.89 +/- 6.92 0.001% * 0.1607% (0.24 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLU- 36 66.12 +/-12.59 0.000% * 0.3714% (0.56 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLU- 36 56.42 +/-10.29 0.000% * 0.0953% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 36 68.54 +/-12.92 0.000% * 0.1607% (0.24 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 358 (1.34, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.511, support = 7.83, residual support = 81.4: HB3 LEU 35 - HN GLU- 36 3.49 +/- 0.32 94.678% * 91.6663% (0.51 7.85 81.68) = 99.708% kept QG2 THR 10 - HN GLU- 36 7.10 +/- 1.53 3.953% * 6.3744% (0.19 1.50 0.23) = 0.289% HB2 LYS+ 20 - HN GLU- 36 8.95 +/- 0.72 0.415% * 0.2917% (0.64 0.02 0.02) = 0.001% HG2 LYS+ 20 - HN GLU- 36 8.19 +/- 0.83 0.717% * 0.1095% (0.24 0.02 0.02) = 0.001% HB3 LEU 28 - HN GLU- 36 12.36 +/- 0.54 0.057% * 0.2917% (0.64 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLU- 36 12.57 +/- 1.12 0.060% * 0.1769% (0.39 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 36 13.65 +/- 0.53 0.032% * 0.2436% (0.53 0.02 0.02) = 0.000% HG LEU 28 - HN GLU- 36 11.62 +/- 0.92 0.080% * 0.0577% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 36 18.81 +/- 1.20 0.005% * 0.1803% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN GLU- 36 20.32 +/- 0.77 0.003% * 0.1308% (0.29 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 36 36.20 +/- 7.79 0.000% * 0.2436% (0.53 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLU- 36 62.78 +/-11.84 0.000% * 0.2336% (0.51 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 359 (7.33, 7.78, 122.88 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 7.36, residual support = 16.7: HN VAL 38 - HN GLU- 36 3.76 +/- 0.08 91.473% * 65.6406% (0.57 7.54 16.37) = 95.680% kept HN THR 41 - HN GLU- 36 5.80 +/- 0.53 7.950% * 34.0967% (0.64 3.52 23.51) = 4.319% kept HD22 ASN 12 - HN GLU- 36 12.16 +/- 2.48 0.374% * 0.0798% (0.26 0.02 0.02) = 0.000% HN THR 14 - HN GLU- 36 11.55 +/- 0.95 0.123% * 0.1100% (0.36 0.02 0.02) = 0.000% QE PHE 16 - HN GLU- 36 12.47 +/- 1.29 0.081% * 0.0729% (0.24 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 360 (7.63, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.582, support = 0.02, residual support = 0.02: HN PHE 16 - HN GLU- 36 14.15 +/- 1.25 42.252% * 44.3478% (0.64 0.02 0.02) = 51.531% kept HD21 ASN 88 - HN GLU- 36 14.55 +/- 3.07 41.941% * 38.5542% (0.56 0.02 0.02) = 44.469% kept HN TYR 77 - HN GLU- 36 17.96 +/- 0.66 9.945% * 11.0828% (0.16 0.02 0.02) = 3.031% kept HN ASP- 75 - HN GLU- 36 19.61 +/- 0.75 5.862% * 6.0152% (0.09 0.02 0.02) = 0.970% kept Distance limit 4.56 A violated in 20 structures by 7.29 A, eliminated. Peak unassigned. Peak 361 (0.73, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.462, support = 7.85, residual support = 80.5: QD2 LEU 35 - HN GLU- 36 4.58 +/- 0.41 83.757% * 90.1384% (0.46 7.95 81.68) = 98.588% kept QG2 THR 10 - HN GLU- 36 7.10 +/- 1.53 11.874% * 9.0490% (0.25 1.50 0.23) = 1.403% kept QG2 ILE 48 - HN GLU- 36 9.29 +/- 0.94 2.107% * 0.2021% (0.41 0.02 0.02) = 0.006% QD1 ILE 79 - HN GLU- 36 10.28 +/- 0.95 0.815% * 0.1401% (0.29 0.02 0.02) = 0.001% QD1 LEU 61 - HN GLU- 36 11.42 +/- 2.24 0.943% * 0.0618% (0.13 0.02 0.02) = 0.001% QG2 VAL 73 - HN GLU- 36 11.55 +/- 0.77 0.361% * 0.1284% (0.26 0.02 0.02) = 0.001% QG2 VAL 4 - HN GLU- 36 14.92 +/- 0.46 0.079% * 0.1401% (0.29 0.02 0.02) = 0.000% QD1 LEU 57 - HN GLU- 36 15.40 +/- 0.60 0.065% * 0.1401% (0.29 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 362 (1.57, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.634, support = 2.88, residual support = 12.0: HG3 LYS+ 34 - HN GLU- 36 5.78 +/- 0.20 91.594% * 96.1630% (0.63 2.88 11.96) = 99.983% kept HD3 LYS+ 20 - HN GLU- 36 9.53 +/- 1.10 5.710% * 0.1181% (0.11 0.02 0.02) = 0.008% HG2 ARG+ 47 - HN GLU- 36 12.91 +/- 0.43 0.757% * 0.5850% (0.56 0.02 0.02) = 0.005% HG LEU 61 - HN GLU- 36 14.09 +/- 2.51 0.896% * 0.1181% (0.11 0.02 0.02) = 0.001% HB3 GLN 49 - HN GLU- 36 14.41 +/- 0.77 0.411% * 0.2082% (0.20 0.02 0.02) = 0.001% QD LYS+ 58 - HN GLU- 36 18.65 +/- 0.67 0.083% * 0.6049% (0.57 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 36 16.23 +/- 1.40 0.248% * 0.1875% (0.18 0.02 0.02) = 0.001% QD LYS+ 69 - HN GLU- 36 18.54 +/- 0.81 0.089% * 0.4897% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 36 18.81 +/- 1.20 0.084% * 0.3275% (0.31 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLU- 36 20.31 +/- 0.48 0.050% * 0.4897% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN GLU- 36 18.92 +/- 0.74 0.076% * 0.1682% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 36 50.33 +/- 9.09 0.001% * 0.5400% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.29 A, kept. Peak 363 (7.41, 7.42, 122.90 ppm): 1 diagonal assignment: HN MET 26 - HN MET 26 (0.65) kept Peak 364 (1.98, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.401, support = 6.57, residual support = 122.9: O HB3 MET 26 - HN MET 26 3.17 +/- 0.16 43.009% * 73.3371% (0.38 10.0 6.73 167.24) = 67.961% kept HG3 PRO 23 - HN MET 26 3.02 +/- 0.30 56.855% * 26.1531% (0.44 1.0 6.24 28.83) = 32.039% kept HB2 LYS+ 33 - HN MET 26 11.41 +/- 0.62 0.022% * 0.1124% (0.59 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 26 8.87 +/- 0.53 0.101% * 0.0175% (0.09 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN MET 26 16.56 +/- 0.47 0.002% * 0.0838% (0.44 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 26 15.50 +/- 0.45 0.003% * 0.0581% (0.30 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN MET 26 14.95 +/- 1.22 0.005% * 0.0288% (0.15 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN MET 26 16.97 +/- 0.81 0.002% * 0.0442% (0.23 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - HN MET 26 20.55 +/- 1.25 0.001% * 0.1250% (0.65 1.0 0.02 0.02) = 0.000% QG MET 102 - HN MET 26 26.72 +/- 6.21 0.000% * 0.0400% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 365 (2.20, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.542, support = 7.05, residual support = 167.2: O HB2 MET 26 - HN MET 26 2.05 +/- 0.11 97.226% * 99.1544% (0.54 10.0 7.05 167.24) = 99.997% kept HG LEU 68 - HN MET 26 5.48 +/- 1.44 1.581% * 0.0992% (0.54 1.0 0.02 46.91) = 0.002% HG2 PRO 23 - HN MET 26 4.63 +/- 0.30 0.842% * 0.0651% (0.36 1.0 0.02 28.83) = 0.001% HB2 LEU 68 - HN MET 26 6.10 +/- 0.76 0.216% * 0.0851% (0.47 1.0 0.02 46.91) = 0.000% HG2 GLU- 3 - HN MET 26 7.89 +/- 1.85 0.132% * 0.1074% (0.59 1.0 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 26 16.43 +/- 0.94 0.000% * 0.1143% (0.63 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HN MET 26 22.11 +/- 5.79 0.001% * 0.0603% (0.33 1.0 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 26 16.54 +/- 0.37 0.000% * 0.0851% (0.47 1.0 0.02 0.02) = 0.000% HB2 GLU- 36 - HN MET 26 14.97 +/- 0.50 0.001% * 0.0217% (0.12 1.0 0.02 0.02) = 0.000% HG2 GLN 49 - HN MET 26 18.22 +/- 1.13 0.000% * 0.0382% (0.21 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN MET 26 24.84 +/- 6.12 0.000% * 0.0701% (0.38 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 26 23.44 +/- 2.34 0.000% * 0.0992% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.24, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 7.1, residual support = 167.2: O HA MET 26 - HN MET 26 2.69 +/- 0.04 99.826% * 99.5734% (0.67 10.0 7.10 167.24) = 100.000% kept HA GLU- 3 - HN MET 26 8.27 +/- 0.56 0.139% * 0.0609% (0.41 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN MET 26 10.81 +/- 0.35 0.024% * 0.0730% (0.49 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN MET 26 12.90 +/- 0.75 0.009% * 0.0199% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 26 24.00 +/- 6.61 0.001% * 0.0996% (0.67 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN MET 26 27.71 +/- 6.74 0.000% * 0.0901% (0.61 1.0 0.02 0.02) = 0.000% HB THR 85 - HN MET 26 22.94 +/- 1.20 0.000% * 0.0343% (0.23 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN MET 26 63.75 +/-11.41 0.000% * 0.0489% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 367 (3.58, 7.42, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.558, support = 5.07, residual support = 40.9: O HA2 GLY 25 - HN MET 26 3.10 +/- 0.17 79.057% * 85.9358% (0.57 10.0 5.08 41.45) = 95.859% kept HA ALA 24 - HN MET 26 3.92 +/- 0.19 20.942% * 14.0141% (0.38 1.0 4.81 27.10) = 4.141% kept HD3 PRO 17 - HN MET 26 22.05 +/- 1.04 0.001% * 0.0501% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.08, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 5.56, residual support = 41.4: O HA1 GLY 25 - HN MET 26 3.52 +/- 0.09 99.994% * 99.7052% (0.67 10.0 5.56 41.45) = 100.000% kept HB2 SER 45 - HN MET 26 20.49 +/- 0.59 0.003% * 0.0929% (0.63 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 26 20.65 +/- 0.76 0.003% * 0.0310% (0.21 1.0 0.02 0.02) = 0.000% HB THR 106 - HN MET 26 38.87 +/- 8.71 0.000% * 0.0651% (0.44 1.0 0.02 0.02) = 0.000% HA THR 106 - HN MET 26 38.23 +/- 8.60 0.000% * 0.0529% (0.36 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 26 73.81 +/-12.36 0.000% * 0.0529% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 369 (2.95, 7.42, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.625, support = 6.66, residual support = 167.2: HG2 MET 26 - HN MET 26 4.15 +/- 0.41 91.582% * 98.2305% (0.63 6.66 167.24) = 99.995% kept HB2 ASP- 30 - HN MET 26 6.49 +/- 0.34 7.126% * 0.0493% (0.10 0.02 0.02) = 0.004% HB2 ASP- 70 - HN MET 26 9.16 +/- 0.63 0.939% * 0.0493% (0.10 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN MET 26 13.36 +/- 1.23 0.120% * 0.2948% (0.63 0.02 0.02) = 0.000% HB2 ASP- 63 - HN MET 26 12.21 +/- 1.27 0.194% * 0.0493% (0.10 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN MET 26 17.50 +/- 1.50 0.019% * 0.2948% (0.63 0.02 0.02) = 0.000% HB2 PHE 51 - HN MET 26 19.31 +/- 1.54 0.012% * 0.3194% (0.68 0.02 0.02) = 0.000% HB2 ASP- 55 - HN MET 26 25.06 +/- 1.47 0.002% * 0.2668% (0.57 0.02 0.02) = 0.000% HB3 PHE 16 - HN MET 26 24.31 +/- 0.85 0.003% * 0.0711% (0.15 0.02 0.02) = 0.000% HB3 PHE 91 - HN MET 26 24.93 +/- 2.91 0.003% * 0.0559% (0.12 0.02 0.02) = 0.000% HB3 TYR 107 - HN MET 26 41.03 +/- 9.13 0.001% * 0.3187% (0.68 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.01 A, kept. Peak 370 (0.86, 7.42, 122.90 ppm): 13 chemical-shift based assignments, quality = 0.641, support = 7.42, residual support = 46.9: QD1 LEU 68 - HN MET 26 3.82 +/- 0.46 93.947% * 98.0042% (0.64 7.42 46.91) = 99.988% kept QD1 LEU 7 - HN MET 26 6.93 +/- 0.53 3.753% * 0.2133% (0.52 0.02 0.02) = 0.009% QD1 LEU 50 - HN MET 26 10.82 +/- 0.67 0.249% * 0.2640% (0.64 0.02 0.02) = 0.001% QD1 ILE 9 - HN MET 26 10.36 +/- 0.78 0.320% * 0.2027% (0.49 0.02 0.02) = 0.001% HG LEU 71 - HN MET 26 8.46 +/- 0.36 0.990% * 0.0552% (0.13 0.02 0.02) = 0.001% QG2 ILE 79 - HN MET 26 9.90 +/- 0.71 0.423% * 0.0862% (0.21 0.02 0.02) = 0.000% QG2 ILE 9 - HN MET 26 12.14 +/- 1.46 0.167% * 0.1693% (0.41 0.02 0.02) = 0.000% QD2 LEU 37 - HN MET 26 13.24 +/- 1.39 0.073% * 0.2736% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 26 15.07 +/- 0.99 0.034% * 0.2115% (0.51 0.02 0.02) = 0.000% QG2 VAL 39 - HN MET 26 16.26 +/- 0.76 0.019% * 0.1580% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HN MET 26 18.16 +/- 0.84 0.009% * 0.1806% (0.44 0.02 0.02) = 0.000% QG2 VAL 84 - HN MET 26 16.98 +/- 0.52 0.014% * 0.0952% (0.23 0.02 0.02) = 0.000% QG1 VAL 114 - HN MET 26 48.14 +/- 8.99 0.000% * 0.0862% (0.21 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 371 (2.38, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.384, support = 0.02, residual support = 0.02: HB3 ASP- 55 - HN MET 26 25.12 +/- 1.52 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 4.37 A violated in 20 structures by 20.74 A, eliminated. Peak unassigned. Peak 372 (8.13, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 7.84, residual support = 41.4: T HN GLY 25 - HN MET 26 2.31 +/- 0.47 99.977% * 99.6900% (0.67 10.00 7.84 41.45) = 100.000% kept HN THR 2 - HN MET 26 10.37 +/- 1.32 0.018% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HN GLU- 8 - HN MET 26 13.56 +/- 0.59 0.004% * 0.0769% (0.52 1.00 0.02 0.02) = 0.000% HN TYR 100 - HN MET 26 25.75 +/- 6.79 0.000% * 0.0872% (0.59 1.00 0.02 0.02) = 0.000% HN THR 106 - HN MET 26 37.47 +/- 8.21 0.000% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% HN SER 113 - HN MET 26 53.83 +/-10.88 0.000% * 0.0199% (0.13 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN MET 26 62.95 +/-11.25 0.000% * 0.0310% (0.21 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN MET 26 70.45 +/-12.18 0.000% * 0.0451% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 373 (0.63, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 5.15, residual support = 27.1: QB ALA 24 - HN MET 26 4.66 +/- 0.15 71.892% * 99.2344% (0.63 5.15 27.10) = 99.892% kept QG1 VAL 4 - HN MET 26 6.04 +/- 0.33 16.260% * 0.4135% (0.67 0.02 0.02) = 0.094% QD1 LEU 31 - HN MET 26 6.84 +/- 0.84 9.478% * 0.0826% (0.13 0.02 4.07) = 0.011% QD1 LEU 35 - HN MET 26 8.93 +/- 0.80 1.708% * 0.0644% (0.10 0.02 0.02) = 0.002% QD1 ILE 48 - HN MET 26 10.67 +/- 1.04 0.593% * 0.1288% (0.21 0.02 0.02) = 0.001% QG2 THR 10 - HN MET 26 15.07 +/- 0.99 0.069% * 0.0764% (0.12 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.07 A, kept. Peak 374 (3.90, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.327, support = 6.73, residual support = 30.0: HD3 PRO 23 - HN MET 26 3.98 +/- 0.30 77.051% * 31.2990% (0.33 6.84 28.83) = 87.847% kept HB3 SER 67 - HN MET 26 5.42 +/- 0.83 16.850% * 10.7063% (0.12 6.51 7.99) = 6.572% kept HB3 SER 27 - HN MET 26 7.16 +/- 0.23 2.523% * 48.7287% (0.63 5.62 80.31) = 4.478% kept HA LEU 68 - HN MET 26 6.73 +/- 0.38 3.460% * 8.7524% (0.17 3.74 46.91) = 1.103% kept HA LYS+ 33 - HN MET 26 12.95 +/- 0.44 0.074% * 0.1436% (0.52 0.02 0.02) = 0.000% HA2 GLY 76 - HN MET 26 15.62 +/- 0.50 0.022% * 0.0989% (0.36 0.02 0.02) = 0.000% HA VAL 38 - HN MET 26 17.15 +/- 0.74 0.013% * 0.1570% (0.57 0.02 0.02) = 0.000% HB3 SER 45 - HN MET 26 20.97 +/- 0.85 0.004% * 0.0469% (0.17 0.02 0.02) = 0.000% QA GLY 86 - HN MET 26 22.72 +/- 1.68 0.002% * 0.0418% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 26 42.83 +/- 9.36 0.000% * 0.0254% (0.09 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.48, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 5.87, residual support = 46.5: T HN LEU 68 - HN MET 26 4.19 +/- 0.34 86.808% * 94.5484% (0.41 10.00 5.89 46.91) = 99.182% kept HN LYS+ 69 - HN MET 26 5.78 +/- 0.56 13.112% * 5.1647% (0.13 1.00 3.35 0.02) = 0.818% kept HN GLU- 60 - HN MET 26 15.47 +/- 2.51 0.070% * 0.1008% (0.44 1.00 0.02 0.02) = 0.000% HN ASN 12 - HN MET 26 21.38 +/- 1.27 0.006% * 0.0641% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 89 - HN MET 26 26.31 +/- 1.97 0.002% * 0.1008% (0.44 1.00 0.02 0.02) = 0.000% HN ASP- 15 - HN MET 26 24.63 +/- 0.62 0.002% * 0.0211% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 376 (8.95, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.676, support = 6.48, residual support = 80.3: T HN SER 27 - HN MET 26 4.53 +/- 0.13 100.000% *100.0000% (0.68 10.00 6.48 80.31) = 100.000% kept Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 377 (1.85, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.396, support = 0.0198, residual support = 0.0198: HB2 LYS+ 69 - HN MET 26 6.97 +/- 0.86 79.261% * 8.2968% (0.36 0.02 0.02) = 74.889% kept QB LYS+ 32 - HN MET 26 10.75 +/- 0.61 7.462% * 15.7348% (0.68 0.02 0.02) = 13.371% kept HG2 LYS+ 32 - HN MET 26 10.70 +/- 0.39 7.243% * 7.0701% (0.30 0.02 0.02) = 5.832% kept QB GLU- 60 - HN MET 26 13.84 +/- 1.75 2.080% * 8.9281% (0.38 0.02 0.02) = 2.115% kept HB2 LEU 50 - HN MET 26 13.86 +/- 0.92 1.477% * 8.9281% (0.38 0.02 0.02) = 1.502% kept HB2 LYS+ 58 - HN MET 26 15.68 +/- 1.67 0.847% * 13.1720% (0.57 0.02 0.02) = 1.270% kept QB GLU- 98 - HN MET 26 21.97 +/- 6.21 1.049% * 3.9322% (0.17 0.02 0.02) = 0.470% HB VAL 82 - HN MET 26 20.73 +/- 1.13 0.129% * 15.7348% (0.68 0.02 0.02) = 0.232% HG3 PRO 17 - HN MET 26 20.74 +/- 1.46 0.128% * 15.7698% (0.68 0.02 0.02) = 0.230% HB VAL 39 - HN MET 26 17.92 +/- 0.90 0.323% * 2.4332% (0.10 0.02 0.02) = 0.090% Distance limit 4.55 A violated in 20 structures by 2.14 A, eliminated. Peak unassigned. Peak 378 (4.36, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.625, support = 5.53, residual support = 7.9: HB2 SER 67 - HN MET 26 4.25 +/- 0.88 80.404% * 92.1382% (0.63 5.59 7.99) = 98.876% kept HA VAL 4 - HN MET 26 6.07 +/- 0.30 12.280% * 6.7826% (0.64 0.40 0.02) = 1.112% kept HA ALA 65 - HN MET 26 8.91 +/- 1.09 1.829% * 0.2452% (0.47 0.02 0.02) = 0.006% HA LYS+ 66 - HN MET 26 8.41 +/- 0.49 1.869% * 0.0890% (0.17 0.02 0.02) = 0.002% HA LYS+ 69 - HN MET 26 8.18 +/- 0.60 1.837% * 0.0706% (0.13 0.02 0.02) = 0.002% HA ASP- 30 - HN MET 26 9.18 +/- 0.25 1.015% * 0.0890% (0.17 0.02 0.02) = 0.001% HA ASN 29 - HN MET 26 11.03 +/- 0.21 0.338% * 0.1102% (0.21 0.02 0.02) = 0.000% HA ASP- 70 - HN MET 26 10.46 +/- 0.62 0.401% * 0.0706% (0.13 0.02 0.02) = 0.000% HA LYS+ 58 - HN MET 26 17.62 +/- 1.83 0.026% * 0.2309% (0.44 0.02 0.02) = 0.000% HA ARG+ 110 - HN MET 26 47.50 +/-10.40 0.000% * 0.1737% (0.33 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.06 A, kept. Peak 379 (7.99, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 5.77, residual support = 27.1: T HN ALA 24 - HN MET 26 4.30 +/- 0.14 99.165% * 99.7593% (0.57 10.00 5.77 27.10) = 99.999% kept HN ALA 65 - HN MET 26 9.70 +/- 0.57 0.827% * 0.1192% (0.68 1.00 0.02 0.02) = 0.001% HD21 ASN 12 - HN MET 26 21.81 +/- 1.95 0.007% * 0.0491% (0.28 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN MET 26 43.41 +/- 9.93 0.001% * 0.0724% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 380 (4.68, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.429, support = 4.3, residual support = 45.9: HA SER 27 - HN MET 26 5.52 +/- 0.11 24.350% * 76.6862% (0.66 4.01 80.31) = 52.456% kept HA SER 67 - HN MET 26 4.54 +/- 0.40 75.406% * 22.4444% (0.17 4.62 7.99) = 47.543% kept HA ASP- 63 - HN MET 26 14.34 +/- 0.66 0.081% * 0.1749% (0.30 0.02 0.02) = 0.000% HA LEU 61 - HN MET 26 13.68 +/- 1.71 0.141% * 0.0973% (0.17 0.02 0.02) = 0.000% HA MET 18 - HN MET 26 18.11 +/- 0.33 0.020% * 0.3764% (0.65 0.02 0.02) = 0.000% HA ASN 88 - HN MET 26 25.61 +/- 1.82 0.003% * 0.2208% (0.38 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 381 (8.31, 8.33, 122.43 ppm): 2 diagonal assignments: HN LEU 28 - HN LEU 28 (0.52) kept HN ASP- 112 - HN ASP- 112 (0.14) kept Peak 382 (4.80, 8.33, 122.43 ppm): 4 chemical-shift based assignments, quality = 0.706, support = 0.02, residual support = 0.02: HA GLN 49 - HN LEU 28 12.57 +/- 1.22 92.663% * 36.9429% (0.71 0.02 0.02) = 97.841% kept HA ASN 12 - HN LEU 28 20.07 +/- 1.43 6.513% * 6.4842% (0.12 0.02 0.02) = 1.207% kept HA GLN 49 - HN ASP- 112 52.47 +/-12.51 0.664% * 48.1258% (0.93 0.02 0.02) = 0.914% kept HA ASN 12 - HN ASP- 112 49.25 +/-13.57 0.160% * 8.4471% (0.16 0.02 0.02) = 0.039% Distance limit 3.98 A violated in 20 structures by 8.42 A, eliminated. Peak unassigned. Peak 383 (2.63, 8.33, 122.43 ppm): 16 chemical-shift based assignments, quality = 0.314, support = 1.13, residual support = 3.88: O QB ASP- 112 - HN ASP- 112 3.14 +/- 0.23 92.885% * 70.2106% (0.32 10.0 1.00 0.97) = 97.398% kept QB ASN 29 - HN LEU 28 4.97 +/- 0.24 6.526% * 26.6659% (0.20 1.0 6.07 112.97) = 2.599% kept HB3 ASP- 70 - HN LEU 28 8.27 +/- 0.97 0.389% * 0.3132% (0.71 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - HN LEU 28 9.19 +/- 0.62 0.186% * 0.3160% (0.71 1.0 0.02 7.62) = 0.001% QB ASP- 105 - HN ASP- 112 18.86 +/- 1.06 0.002% * 0.2166% (0.49 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 28 21.37 +/- 6.65 0.005% * 0.0788% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LEU 28 17.07 +/- 0.80 0.004% * 0.0704% (0.16 1.0 0.02 0.02) = 0.000% QB MET 102 - HN LEU 28 24.56 +/- 5.84 0.001% * 0.3153% (0.71 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 112 54.60 +/-11.95 0.000% * 0.4080% (0.92 1.0 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 112 26.63 +/- 1.69 0.000% * 0.4107% (0.93 1.0 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 28 30.29 +/- 5.52 0.000% * 0.1663% (0.38 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 112 48.77 +/- 9.29 0.000% * 0.4117% (0.93 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 28 46.17 +/- 9.05 0.000% * 0.1078% (0.24 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 112 33.31 +/- 2.77 0.000% * 0.1026% (0.23 1.0 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 112 43.85 +/- 8.40 0.000% * 0.1145% (0.26 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 112 54.29 +/-14.04 0.000% * 0.0917% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.59, 8.59, 122.43 ppm): 1 diagonal assignment: HN MET 1 - HN MET 1 (0.03) kept Peak 386 (8.23, 8.24, 122.29 ppm): 1 diagonal assignment: HN ASP- 93 - HN ASP- 93 (0.36) kept Peak 387 (4.22, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.38, support = 2.31, residual support = 4.8: O HA LYS+ 92 - HN ASP- 93 2.28 +/- 0.08 99.250% * 99.1409% (0.38 10.0 2.31 4.80) = 99.999% kept HA GLU- 94 - HN ASP- 93 5.43 +/- 0.38 0.604% * 0.0512% (0.20 1.0 0.02 25.93) = 0.000% HB THR 85 - HN ASP- 93 12.56 +/- 5.22 0.143% * 0.1338% (0.51 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 93 15.36 +/- 2.82 0.002% * 0.0991% (0.38 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN ASP- 93 19.43 +/- 2.95 0.000% * 0.0991% (0.38 1.0 0.02 0.02) = 0.000% HA MET 26 - HN ASP- 93 24.48 +/- 5.40 0.000% * 0.0512% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN ASP- 93 30.91 +/- 4.39 0.000% * 0.1318% (0.51 1.0 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 93 34.41 +/- 4.61 0.000% * 0.0991% (0.38 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 93 28.07 +/- 3.57 0.000% * 0.0270% (0.10 1.0 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 93 32.70 +/- 4.46 0.000% * 0.0304% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN ASP- 93 57.08 +/- 8.45 0.000% * 0.1362% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.52, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.339, support = 3.08, residual support = 27.0: O HA ASP- 93 - HN ASP- 93 2.85 +/- 0.05 96.856% * 99.0379% (0.34 10.0 3.08 26.98) = 99.997% kept HA SER 45 - HN ASP- 93 12.33 +/- 6.05 1.461% * 0.1112% (0.38 1.0 0.02 0.02) = 0.002% HA PHE 91 - HN ASP- 93 6.15 +/- 0.25 0.999% * 0.1052% (0.36 1.0 0.02 0.15) = 0.001% HA MET 96 - HN ASP- 93 8.76 +/- 1.89 0.439% * 0.0805% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 93 8.56 +/- 0.60 0.150% * 0.0303% (0.10 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 93 16.28 +/- 4.22 0.026% * 0.1528% (0.52 1.0 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 93 17.51 +/- 5.02 0.056% * 0.0522% (0.18 1.0 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 93 17.12 +/- 3.32 0.009% * 0.1226% (0.42 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 93 17.80 +/- 2.71 0.003% * 0.0426% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 93 24.24 +/- 4.04 0.001% * 0.1170% (0.40 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 93 27.16 +/- 4.18 0.000% * 0.1477% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.77, 8.24, 122.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 391 (5.20, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.174, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASP- 30 15.07 +/- 0.85 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 3.92 A violated in 20 structures by 11.15 A, eliminated. Peak unassigned. Peak 392 (2.53, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 4.06, residual support = 47.1: O HB3 ASP- 30 - HN ASP- 30 2.85 +/- 0.59 99.694% * 99.3527% (0.31 10.0 4.06 47.09) = 100.000% kept QB MET 96 - HN ASP- 30 16.44 +/- 6.94 0.060% * 0.3045% (0.94 1.0 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ASP- 30 9.69 +/- 1.37 0.127% * 0.0803% (0.25 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 30 9.68 +/- 1.01 0.118% * 0.0803% (0.25 1.0 0.02 0.02) = 0.000% HB2 ASP- 90 - HN ASP- 30 21.22 +/- 2.66 0.002% * 0.1822% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 393 (2.92, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 4.58, residual support = 47.1: O HB2 ASP- 30 - HN ASP- 30 2.64 +/- 0.47 92.995% * 99.3664% (0.94 10.0 4.58 47.09) = 99.997% kept HE3 LYS+ 33 - HN ASP- 30 5.43 +/- 0.95 3.168% * 0.0394% (0.37 1.0 0.02 15.30) = 0.001% HE2 LYS+ 33 - HN ASP- 30 5.96 +/- 1.25 1.786% * 0.0511% (0.48 1.0 0.02 15.30) = 0.001% HG2 MET 26 - HN ASP- 30 5.95 +/- 0.59 1.887% * 0.0142% (0.13 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 30 8.82 +/- 1.01 0.138% * 0.0994% (0.94 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 30 11.32 +/- 0.84 0.023% * 0.0994% (0.94 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 16.89 +/- 1.16 0.002% * 0.0763% (0.72 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 30 18.92 +/- 1.14 0.001% * 0.0511% (0.48 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 23.35 +/- 0.93 0.000% * 0.1041% (0.99 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 19.69 +/- 1.37 0.001% * 0.0292% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 26.16 +/- 1.09 0.000% * 0.0432% (0.41 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 38.57 +/- 7.49 0.000% * 0.0262% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.05 A, kept. Peak 394 (9.35, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 6.85, residual support = 39.9: T HN ASN 29 - HN ASP- 30 2.45 +/- 0.11 100.000% *100.0000% (0.99 10.00 6.85 39.91) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.38, 8.07, 122.20 ppm): 9 chemical-shift based assignments, quality = 0.76, support = 3.99, residual support = 47.1: O HA ASP- 30 - HN ASP- 30 2.83 +/- 0.02 97.758% * 99.4186% (0.76 10.0 3.99 47.09) = 99.999% kept HA ALA 65 - HN ASP- 30 5.84 +/- 1.12 2.119% * 0.0257% (0.20 1.0 0.02 0.02) = 0.001% HB2 SER 67 - HN ASP- 30 9.27 +/- 0.86 0.093% * 0.0535% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN ASP- 30 13.08 +/- 0.40 0.010% * 0.1087% (0.83 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 30 13.69 +/- 0.75 0.008% * 0.0894% (0.68 1.0 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 30 17.99 +/- 1.51 0.002% * 0.1301% (0.99 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 30 14.30 +/- 2.19 0.009% * 0.0228% (0.17 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 30 22.36 +/- 0.96 0.000% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 30 45.05 +/- 8.87 0.000% * 0.1255% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 396 (2.64, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.173, support = 5.31, residual support = 39.4: QB ASN 29 - HN ASP- 30 3.34 +/- 0.31 98.974% * 26.8275% (0.15 5.39 39.91) = 97.569% kept HE3 LYS+ 32 - HN ASP- 30 7.44 +/- 0.43 0.931% * 71.0024% (0.94 2.33 17.71) = 2.430% kept HB3 ASP- 70 - HN ASP- 30 11.85 +/- 0.88 0.061% * 0.5789% (0.89 0.02 0.02) = 0.001% QE LYS+ 99 - HN ASP- 30 19.97 +/- 6.92 0.026% * 0.0874% (0.13 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 30 23.09 +/- 6.04 0.003% * 0.5959% (0.92 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 30 18.74 +/- 0.84 0.004% * 0.0996% (0.15 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 30 28.83 +/- 5.54 0.001% * 0.4687% (0.72 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 30 44.90 +/- 8.55 0.000% * 0.3396% (0.52 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 397 (3.91, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 2.31, residual support = 14.6: HB3 SER 27 - HN ASP- 30 1.96 +/- 0.29 99.882% * 97.2363% (0.99 2.31 14.59) = 99.999% kept HA LYS+ 33 - HN ASP- 30 6.83 +/- 0.19 0.087% * 0.4782% (0.56 0.02 15.30) = 0.000% HD3 PRO 23 - HN ASP- 30 8.83 +/- 0.53 0.017% * 0.5802% (0.68 0.02 0.02) = 0.000% HA LEU 68 - HN ASP- 30 9.37 +/- 1.06 0.012% * 0.1143% (0.13 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 30 14.97 +/- 0.31 0.001% * 0.5464% (0.64 0.02 0.02) = 0.000% HB3 SER 45 - HN ASP- 30 13.96 +/- 1.00 0.001% * 0.1143% (0.13 0.02 0.02) = 0.000% QA GLY 86 - HN ASP- 30 17.21 +/- 1.70 0.000% * 0.3170% (0.37 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 30 20.09 +/- 0.70 0.000% * 0.6133% (0.72 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 398 (8.07, 8.07, 122.20 ppm): 1 diagonal assignment: HN ASP- 30 - HN ASP- 30 (0.94) kept Peak 399 (4.76, 8.07, 122.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 400 (8.97, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.644, support = 3.29, residual support = 14.6: T HN SER 27 - HN ASP- 30 3.67 +/- 0.16 100.000% *100.0000% (0.64 10.00 3.29 14.59) = 100.000% kept Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 401 (0.86, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.813, support = 0.02, residual support = 0.02: QD1 LEU 68 - HN ASP- 30 7.40 +/- 0.90 38.508% * 11.6839% (0.94 0.02 0.02) = 52.525% kept QD1 LEU 7 - HN ASP- 30 9.41 +/- 0.87 9.572% * 9.4393% (0.76 0.02 0.02) = 10.548% kept QD2 LEU 37 - HN ASP- 30 11.11 +/- 1.65 5.773% * 12.1068% (0.98 0.02 0.02) = 8.159% kept QG2 ILE 79 - HN ASP- 30 8.92 +/- 0.74 12.282% * 3.8122% (0.31 0.02 0.02) = 5.466% kept QD1 ILE 9 - HN ASP- 30 10.43 +/- 0.54 4.850% * 8.9689% (0.72 0.02 0.02) = 5.078% kept QG2 ILE 9 - HN ASP- 30 10.56 +/- 1.04 5.555% * 7.4915% (0.60 0.02 0.02) = 4.858% kept HG LEU 71 - HN ASP- 30 8.72 +/- 0.46 13.256% * 2.4443% (0.20 0.02 0.02) = 3.783% kept QG2 THR 10 - HN ASP- 30 11.92 +/- 1.29 2.715% * 9.3608% (0.75 0.02 0.02) = 2.967% kept QD1 LEU 50 - HN ASP- 30 12.07 +/- 0.72 1.949% * 11.6839% (0.94 0.02 0.02) = 2.659% kept QG1 VAL 84 - HN ASP- 30 12.56 +/- 0.92 1.617% * 7.9902% (0.64 0.02 0.02) = 1.508% kept QG2 VAL 39 - HN ASP- 30 12.63 +/- 0.83 1.600% * 6.9928% (0.56 0.02 0.02) = 1.306% kept QG2 VAL 84 - HN ASP- 30 11.81 +/- 0.66 2.319% * 4.2132% (0.34 0.02 0.02) = 1.141% kept QG1 VAL 114 - HN ASP- 30 45.81 +/- 8.07 0.003% * 3.8122% (0.31 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 18 structures by 1.39 A, eliminated. Peak unassigned. Peak 402 (2.04, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.276, support = 5.61, residual support = 25.1: HB2 LEU 31 - HN ASP- 30 4.32 +/- 0.22 94.417% * 92.0065% (0.28 5.61 25.14) = 99.942% kept HB VAL 97 - HN ASP- 30 19.02 +/- 7.88 3.366% * 1.0888% (0.92 0.02 0.02) = 0.042% QG MET 96 - HN ASP- 30 16.95 +/- 6.93 0.535% * 1.1383% (0.96 0.02 0.02) = 0.007% QB LYS+ 99 - HN ASP- 30 18.69 +/- 6.35 0.328% * 0.7630% (0.64 0.02 0.02) = 0.003% HB ILE 79 - HN ASP- 30 12.07 +/- 0.88 0.215% * 0.7630% (0.64 0.02 0.02) = 0.002% HG3 MET 46 - HN ASP- 30 11.31 +/- 2.43 0.661% * 0.2066% (0.17 0.02 0.02) = 0.002% HG3 GLU- 60 - HN ASP- 30 12.21 +/- 0.98 0.211% * 0.3640% (0.31 0.02 0.02) = 0.001% QB MET 18 - HN ASP- 30 14.40 +/- 0.69 0.071% * 0.9445% (0.80 0.02 0.02) = 0.001% HG3 GLN 49 - HN ASP- 30 15.78 +/- 1.56 0.046% * 1.1769% (0.99 0.02 0.02) = 0.001% HB VAL 38 - HN ASP- 30 12.74 +/- 0.39 0.145% * 0.3279% (0.28 0.02 0.02) = 0.001% HB2 GLN 56 - HN ASP- 30 22.64 +/- 1.23 0.005% * 0.3640% (0.31 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 55.24 +/- 9.65 0.000% * 0.8565% (0.72 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.06 A, kept. Peak 403 (1.33, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.69, support = 2.56, residual support = 3.38: HB3 LEU 28 - HN ASP- 30 5.46 +/- 0.14 92.768% * 62.6463% (0.68 2.60 3.44) = 97.858% kept HB3 LEU 35 - HN ASP- 30 9.39 +/- 0.55 3.765% * 33.5018% (0.98 0.97 0.59) = 2.124% kept HB2 LYS+ 20 - HN ASP- 30 12.76 +/- 0.82 0.621% * 0.4822% (0.68 0.02 0.02) = 0.005% HG2 LYS+ 20 - HN ASP- 30 13.47 +/- 0.89 0.449% * 0.6090% (0.86 0.02 0.02) = 0.005% QG2 THR 10 - HN ASP- 30 11.92 +/- 1.29 1.164% * 0.2251% (0.32 0.02 0.02) = 0.004% HG3 ARG+ 47 - HN ASP- 30 14.38 +/- 1.13 0.313% * 0.2395% (0.34 0.02 0.02) = 0.001% HB3 LEU 7 - HN ASP- 30 13.19 +/- 1.00 0.523% * 0.1229% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN ASP- 30 18.10 +/- 0.97 0.073% * 0.6481% (0.92 0.02 0.02) = 0.001% HB3 LYS+ 21 - HN ASP- 30 15.29 +/- 0.67 0.202% * 0.2167% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ASP- 30 16.94 +/- 1.09 0.114% * 0.3809% (0.54 0.02 0.02) = 0.001% QG LYS+ 109 - HN ASP- 30 37.56 +/- 8.28 0.007% * 0.2395% (0.34 0.02 0.02) = 0.000% QG LYS+ 120 - HN ASP- 30 64.53 +/-11.13 0.000% * 0.6881% (0.98 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.16 A, kept. Peak 404 (1.84, 8.07, 122.20 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 3.39, residual support = 17.7: HG2 LYS+ 32 - HN ASP- 30 4.35 +/- 0.32 83.028% * 54.9555% (0.92 3.39 17.71) = 88.148% kept QB LYS+ 32 - HN ASP- 30 5.93 +/- 0.32 14.080% * 43.5407% (0.72 3.41 17.71) = 11.843% kept HG LEU 35 - HN ASP- 30 9.31 +/- 1.11 1.195% * 0.1848% (0.52 0.02 0.59) = 0.004% HB2 LEU 35 - HN ASP- 30 9.97 +/- 1.01 0.892% * 0.1848% (0.52 0.02 0.59) = 0.003% HB3 MET 46 - HN ASP- 30 10.93 +/- 0.68 0.397% * 0.1198% (0.34 0.02 0.02) = 0.001% HB2 LEU 50 - HN ASP- 30 13.91 +/- 1.03 0.087% * 0.3442% (0.98 0.02 0.02) = 0.001% QB GLU- 60 - HN ASP- 30 11.83 +/- 1.05 0.251% * 0.0542% (0.15 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 30 16.56 +/- 1.13 0.032% * 0.2550% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 30 16.68 +/- 1.36 0.029% * 0.1198% (0.34 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 30 20.40 +/- 1.34 0.009% * 0.2412% (0.68 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.01 A, kept. Peak 405 (7.52, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 5.17, residual support = 39.9: HD21 ASN 29 - HN ASP- 30 3.98 +/- 0.66 100.000% *100.0000% (0.72 5.17 39.91) = 100.000% kept Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 406 (8.12, 8.16, 121.99 ppm): 16 chemical-shift based assignments, quality = 0.113, support = 0.0199, residual support = 2.26: HN THR 106 - HN TYR 107 4.49 +/- 0.15 99.590% * 2.3485% (0.11 1.00 0.02 2.28) = 99.160% kept HN TYR 100 - HN MET 96 12.07 +/- 0.98 0.311% * 4.2337% (0.20 1.00 0.02 0.02) = 0.558% kept T HN TYR 100 - HN TYR 107 22.36 +/- 1.39 0.007% * 41.7583% (0.20 10.00 0.02 0.02) = 0.127% HN GLU- 8 - HN MET 96 22.07 +/- 4.44 0.027% * 6.7364% (0.32 1.00 0.02 0.02) = 0.077% HN GLY 25 - HN MET 96 25.18 +/- 6.95 0.014% * 6.6030% (0.32 1.00 0.02 0.02) = 0.038% HN LEU 71 - HN MET 96 23.43 +/- 7.56 0.034% * 1.2224% (0.06 1.00 0.02 0.02) = 0.017% HN GLU- 8 - HN TYR 107 40.08 +/-11.09 0.002% * 6.6443% (0.32 1.00 0.02 0.02) = 0.005% HN GLY 25 - HN TYR 107 40.82 +/- 9.58 0.001% * 6.5127% (0.31 1.00 0.02 0.02) = 0.004% HN THR 2 - HN MET 96 31.76 +/- 6.87 0.002% * 4.2337% (0.20 1.00 0.02 0.02) = 0.004% HN LEU 71 - HN TYR 107 41.91 +/- 9.36 0.007% * 1.2057% (0.06 1.00 0.02 0.02) = 0.003% HN THR 106 - HN MET 96 28.21 +/- 2.55 0.002% * 2.3810% (0.11 1.00 0.02 0.02) = 0.002% HN LYS+ 119 - HN TYR 107 35.58 +/- 4.00 0.001% * 4.9994% (0.24 1.00 0.02 0.02) = 0.002% HN THR 2 - HN TYR 107 44.93 +/-11.08 0.001% * 4.1758% (0.20 1.00 0.02 0.02) = 0.001% HN ALA 116 - HN TYR 107 27.31 +/- 1.84 0.002% * 0.9318% (0.04 1.00 0.02 0.02) = 0.001% HN LYS+ 119 - HN MET 96 60.42 +/- 8.53 0.000% * 5.0687% (0.24 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN MET 96 53.97 +/- 6.15 0.000% * 0.9447% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 20 structures by 2.08 A, eliminated. Peak unassigned. Peak 407 (4.57, 8.16, 121.99 ppm): 8 chemical-shift based assignments, quality = 0.198, support = 0.0199, residual support = 0.0199: HA ASP- 105 - HN TYR 107 6.42 +/- 0.18 97.467% * 16.5294% (0.20 0.02 0.02) = 98.731% kept HA TYR 100 - HN MET 96 13.11 +/- 1.16 1.599% * 5.4680% (0.07 0.02 0.02) = 0.536% kept HA ASP- 112 - HN TYR 107 16.66 +/- 0.88 0.336% * 16.5294% (0.20 0.02 0.02) = 0.340% HB THR 10 - HN MET 96 18.19 +/- 3.78 0.478% * 11.3591% (0.14 0.02 0.02) = 0.333% HA TYR 100 - HN TYR 107 21.19 +/- 1.75 0.087% * 5.3932% (0.07 0.02 0.02) = 0.029% HA ASP- 105 - HN MET 96 26.30 +/- 2.23 0.024% * 16.7585% (0.20 0.02 0.02) = 0.025% HB THR 10 - HN TYR 107 37.67 +/- 9.26 0.009% * 11.2038% (0.14 0.02 0.02) = 0.006% HA ASP- 112 - HN MET 96 44.77 +/- 5.14 0.001% * 16.7585% (0.20 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 20 structures by 2.30 A, eliminated. Peak unassigned. Peak 408 (4.08, 8.16, 121.99 ppm): 12 chemical-shift based assignments, quality = 0.2, support = 2.3, residual support = 2.28: O HA THR 106 - HN TYR 107 2.35 +/- 0.10 96.021% * 85.5837% (0.20 10.0 2.29 2.28) = 99.354% kept HB THR 106 - HN TYR 107 4.07 +/- 0.20 3.967% * 13.4746% (0.19 1.0 3.37 2.28) = 0.646% kept HB2 SER 45 - HN MET 96 15.46 +/- 5.10 0.008% * 0.1241% (0.29 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 96 18.74 +/- 4.73 0.004% * 0.0357% (0.08 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 96 25.10 +/- 7.89 0.001% * 0.1431% (0.33 1.0 0.02 0.02) = 0.000% HA THR 106 - HN MET 96 29.30 +/- 2.57 0.000% * 0.0868% (0.20 1.0 0.02 0.02) = 0.000% HB THR 106 - HN MET 96 29.51 +/- 3.01 0.000% * 0.0810% (0.19 1.0 0.02 0.02) = 0.000% HB2 SER 45 - HN TYR 107 35.65 +/- 7.14 0.000% * 0.1224% (0.29 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN TYR 107 41.13 +/- 9.46 0.000% * 0.1411% (0.33 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN TYR 107 34.81 +/- 8.84 0.000% * 0.0352% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN TYR 107 39.64 +/- 3.88 0.000% * 0.0856% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 96 63.32 +/- 9.30 0.000% * 0.0868% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.30, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.13, support = 0.0199, residual support = 0.365: QE PHE 91 - HN MET 96 10.53 +/- 3.15 51.342% * 9.8506% (0.14 0.02 0.59) = 60.936% kept HN ASP- 63 - HN MET 96 18.52 +/- 9.16 27.166% * 5.9747% (0.08 0.02 0.02) = 19.556% kept QD PHE 16 - HN MET 96 20.43 +/- 6.16 12.331% * 4.7418% (0.07 0.02 0.02) = 7.045% kept HE1 HIS 80 - HN MET 96 19.31 +/- 3.93 2.249% * 20.7843% (0.29 0.02 0.02) = 5.631% kept HN THR 14 - HN MET 96 19.36 +/- 4.39 4.082% * 8.9927% (0.13 0.02 0.02) = 4.423% kept QD PHE 16 - HN TYR 107 34.83 +/-12.33 2.027% * 4.6770% (0.07 0.02 0.02) = 1.142% kept HE1 HIS 80 - HN TYR 107 38.96 +/-11.05 0.288% * 20.5002% (0.29 0.02 0.02) = 0.710% kept HN THR 14 - HN TYR 107 37.26 +/-11.34 0.384% * 8.8698% (0.12 0.02 0.02) = 0.410% QE PHE 91 - HN TYR 107 32.75 +/- 5.53 0.113% * 9.7159% (0.14 0.02 0.02) = 0.132% HN ASP- 63 - HN TYR 107 40.08 +/- 6.83 0.019% * 5.8930% (0.08 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 16 structures by 3.28 A, eliminated. Peak unassigned. Peak 410 (1.42, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 5.03, residual support = 23.9: O QB ALA 13 - HN ALA 13 2.41 +/- 0.25 83.214% * 96.5622% (0.96 10.0 5.04 23.97) = 99.377% kept QG2 THR 10 - HN ALA 13 3.92 +/- 1.39 16.761% * 3.0071% (0.15 1.0 4.11 20.18) = 0.623% kept HG13 ILE 9 - HN ALA 13 10.35 +/- 1.20 0.019% * 0.0401% (0.40 1.0 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN ALA 13 13.27 +/- 1.99 0.004% * 0.0301% (0.30 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 13 17.96 +/- 1.37 0.000% * 0.0951% (0.94 1.0 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 13 19.18 +/- 1.52 0.000% * 0.0972% (0.97 1.0 0.02 0.02) = 0.000% QB ALA 65 - HN ALA 13 18.71 +/- 1.96 0.000% * 0.0591% (0.59 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ALA 13 22.67 +/- 1.60 0.000% * 0.0922% (0.92 1.0 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 13 22.58 +/- 1.21 0.000% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 411 (7.32, 8.42, 122.01 ppm): 4 chemical-shift based assignments, quality = 0.968, support = 6.41, residual support = 41.5: HN THR 14 - HN ALA 13 2.08 +/- 0.37 98.822% * 99.6673% (0.97 6.41 41.51) = 99.999% kept HE1 HIS 80 - HN ALA 13 6.44 +/- 2.12 1.127% * 0.0480% (0.15 0.02 1.78) = 0.001% HN THR 41 - HN ALA 13 8.97 +/- 1.40 0.039% * 0.1887% (0.59 0.02 0.41) = 0.000% HN VAL 38 - HN ALA 13 10.73 +/- 1.57 0.013% * 0.0960% (0.30 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 412 (5.12, 8.42, 122.01 ppm): 3 chemical-shift based assignments, quality = 0.966, support = 3.6, residual support = 9.65: HA THR 11 - HN ALA 13 3.40 +/- 0.30 99.022% * 99.2687% (0.97 3.60 9.65) = 99.995% kept HA MET 46 - HN ALA 13 7.78 +/- 0.72 0.969% * 0.4620% (0.81 0.02 0.02) = 0.005% HA PHE 51 - HN ALA 13 16.96 +/- 1.55 0.009% * 0.2692% (0.47 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 413 (3.08, 8.42, 122.01 ppm): 5 chemical-shift based assignments, quality = 0.949, support = 5.84, residual support = 35.9: HB2 ASN 12 - HN ALA 13 3.98 +/- 0.38 96.373% * 99.1414% (0.95 5.84 35.90) = 99.989% kept HB2 PHE 91 - HN ALA 13 13.77 +/- 3.92 3.072% * 0.3005% (0.84 0.02 0.02) = 0.010% HD2 ARG+ 47 - HN ALA 13 11.12 +/- 1.56 0.540% * 0.2894% (0.81 0.02 0.02) = 0.002% HE2 LYS+ 34 - HN ALA 13 17.96 +/- 1.56 0.014% * 0.1823% (0.51 0.02 0.02) = 0.000% HB2 TYR 107 - HN ALA 13 37.42 +/-10.77 0.001% * 0.0864% (0.24 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.02 A, kept. Peak 414 (5.66, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 1.78: HA HIS 80 - HN ALA 13 8.37 +/- 1.22 100.000% *100.0000% (0.33 0.02 1.78) = 100.000% kept Distance limit 4.97 A violated in 19 structures by 3.40 A, eliminated. Peak unassigned. Peak 415 (1.12, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.805, support = 4.1, residual support = 22.4: QG2 THR 10 - HN ALA 13 3.92 +/- 1.39 56.903% * 37.9989% (0.86 4.11 20.18) = 62.955% kept QG2 THR 14 - HN ALA 13 4.68 +/- 1.15 25.866% * 25.7069% (0.74 3.25 41.51) = 19.360% kept QG2 THR 11 - HN ALA 13 4.62 +/- 0.67 17.153% * 35.4105% (0.66 4.98 9.65) = 17.684% kept HG3 LYS+ 20 - HN ALA 13 12.97 +/- 1.44 0.025% * 0.1658% (0.78 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN ALA 13 13.24 +/- 1.95 0.022% * 0.1340% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 13 14.49 +/- 1.20 0.011% * 0.1912% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ALA 13 13.59 +/- 0.98 0.017% * 0.0928% (0.43 0.02 0.02) = 0.000% HB3 LEU 68 - HN ALA 13 19.93 +/- 0.83 0.001% * 0.1340% (0.63 0.02 0.02) = 0.000% QG2 THR 2 - HN ALA 13 23.57 +/- 1.15 0.001% * 0.1658% (0.78 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 416 (2.81, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.934, support = 5.85, residual support = 35.9: HB3 ASN 12 - HN ALA 13 3.69 +/- 0.65 100.000% *100.0000% (0.93 5.85 35.90) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 420 (2.92, 8.07, 121.86 ppm): 24 chemical-shift based assignments, quality = 0.192, support = 4.58, residual support = 47.1: O HB2 ASP- 30 - HN ASP- 30 2.64 +/- 0.47 92.994% * 97.4718% (0.19 10.0 4.58 47.09) = 99.997% kept HE3 LYS+ 33 - HN ASP- 30 5.43 +/- 0.95 3.167% * 0.0387% (0.08 1.0 0.02 15.30) = 0.001% HE2 LYS+ 33 - HN ASP- 30 5.96 +/- 1.25 1.786% * 0.0502% (0.10 1.0 0.02 15.30) = 0.001% HG2 MET 26 - HN ASP- 30 5.95 +/- 0.59 1.887% * 0.0139% (0.03 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 30 8.82 +/- 1.01 0.138% * 0.0975% (0.19 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 30 11.32 +/- 0.84 0.023% * 0.0975% (0.19 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 16.89 +/- 1.16 0.002% * 0.0748% (0.15 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN VAL 114 19.35 +/- 1.12 0.001% * 0.0681% (0.13 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 30 18.92 +/- 1.14 0.001% * 0.0502% (0.10 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 23.35 +/- 0.93 0.000% * 0.1021% (0.20 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 19.69 +/- 1.37 0.001% * 0.0286% (0.06 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN VAL 114 56.76 +/-11.35 0.000% * 0.2585% (0.51 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN VAL 114 61.70 +/-14.85 0.000% * 0.1330% (0.26 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN VAL 114 59.17 +/-11.82 0.000% * 0.2585% (0.51 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 26.16 +/- 1.09 0.000% * 0.0424% (0.08 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN VAL 114 56.13 +/-16.13 0.000% * 0.2708% (0.53 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN VAL 114 64.07 +/-16.92 0.000% * 0.1123% (0.22 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN VAL 114 54.30 +/-10.07 0.000% * 0.2585% (0.51 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN VAL 114 61.81 +/-13.59 0.000% * 0.1984% (0.39 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN VAL 114 59.39 +/-15.45 0.000% * 0.0760% (0.15 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN VAL 114 52.24 +/-10.08 0.000% * 0.1330% (0.26 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN VAL 114 52.74 +/-10.04 0.000% * 0.1026% (0.20 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 38.57 +/- 7.49 0.000% * 0.0257% (0.05 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN VAL 114 55.37 +/-10.20 0.000% * 0.0370% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 421 (3.92, 8.07, 121.86 ppm): 14 chemical-shift based assignments, quality = 0.123, support = 2.31, residual support = 14.6: HB3 SER 27 - HN ASP- 30 1.96 +/- 0.29 99.977% * 82.0811% (0.12 2.31 14.59) = 100.000% kept HD3 PRO 23 - HN ASP- 30 8.83 +/- 0.53 0.017% * 1.1497% (0.20 0.02 0.02) = 0.000% HA GLU- 36 - HN ASP- 30 11.37 +/- 0.29 0.004% * 0.4402% (0.08 0.02 0.02) = 0.000% QA GLY 86 - HN ASP- 30 17.21 +/- 1.70 0.000% * 1.1095% (0.19 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 30 20.09 +/- 0.70 0.000% * 1.1319% (0.20 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 30 14.97 +/- 0.31 0.001% * 0.1587% (0.03 0.02 0.02) = 0.000% QA GLY 87 - HN ASP- 30 18.74 +/- 1.12 0.000% * 0.4001% (0.07 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 114 54.59 +/-10.21 0.000% * 1.8866% (0.33 0.02 0.02) = 0.000% QA GLY 86 - HN VAL 114 47.14 +/-10.43 0.000% * 2.9423% (0.51 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 114 61.51 +/-15.14 0.000% * 3.0018% (0.52 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 114 56.30 +/-10.91 0.000% * 3.0488% (0.53 0.02 0.02) = 0.000% QA GLY 87 - HN VAL 114 47.60 +/-10.70 0.000% * 1.0610% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - HN VAL 114 52.10 +/-10.13 0.000% * 1.1674% (0.20 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 114 52.74 +/-11.58 0.000% * 0.4209% (0.07 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.87, 8.07, 121.86 ppm): 22 chemical-shift based assignments, quality = 0.369, support = 0.75, residual support = 4.49: QG1 VAL 114 - HN VAL 114 2.63 +/- 0.38 99.415% * 76.7195% (0.37 0.75 4.49) = 99.995% kept QD1 LEU 68 - HN ASP- 30 7.40 +/- 0.90 0.298% * 0.6812% (0.12 0.02 0.02) = 0.003% QD1 LEU 7 - HN ASP- 30 9.41 +/- 0.87 0.063% * 1.1206% (0.20 0.02 0.02) = 0.001% QD2 LEU 37 - HN ASP- 30 11.11 +/- 1.65 0.066% * 0.7715% (0.14 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 30 11.92 +/- 1.29 0.018% * 0.8810% (0.16 0.02 0.02) = 0.000% QD1 LEU 50 - HN ASP- 30 12.07 +/- 0.72 0.015% * 1.0624% (0.19 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 30 10.43 +/- 0.54 0.038% * 0.3831% (0.07 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 30 10.56 +/- 1.04 0.050% * 0.2801% (0.05 0.02 0.02) = 0.000% QG2 VAL 38 - HN ASP- 30 12.29 +/- 0.43 0.013% * 0.4215% (0.08 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 30 12.63 +/- 0.83 0.014% * 0.2500% (0.05 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 30 12.56 +/- 0.92 0.010% * 0.3123% (0.06 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 114 49.29 +/-11.23 0.000% * 2.8174% (0.51 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 114 47.71 +/-10.12 0.000% * 2.9717% (0.54 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 114 45.12 +/-10.12 0.000% * 2.3362% (0.42 0.02 0.02) = 0.000% QD1 LEU 68 - HN VAL 114 47.28 +/- 9.44 0.000% * 1.8065% (0.33 0.02 0.02) = 0.000% QG1 VAL 84 - HN VAL 114 44.14 +/- 9.11 0.000% * 0.8281% (0.15 0.02 0.02) = 0.000% QD2 LEU 37 - HN VAL 114 43.79 +/- 8.74 0.000% * 2.0459% (0.37 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 114 44.57 +/-10.04 0.000% * 1.1178% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASP- 30 45.81 +/- 8.07 0.000% * 0.7715% (0.14 0.02 0.02) = 0.000% QD1 ILE 9 - HN VAL 114 46.16 +/-10.02 0.000% * 1.0159% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HN VAL 114 43.56 +/- 9.45 0.000% * 0.6631% (0.12 0.02 0.02) = 0.000% QG2 ILE 9 - HN VAL 114 45.29 +/- 9.90 0.000% * 0.7427% (0.13 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 424 (4.24, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.705, support = 2.61, residual support = 8.55: O HA GLU- 101 - HN MET 102 2.33 +/- 0.07 99.962% * 99.4733% (0.71 10.0 2.61 8.55) = 100.000% kept HA LYS+ 99 - HN MET 102 8.79 +/- 0.61 0.037% * 0.0308% (0.22 1.0 0.02 0.02) = 0.000% HB THR 85 - HN MET 102 24.28 +/- 6.81 0.001% * 0.0645% (0.46 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 102 19.71 +/- 2.23 0.000% * 0.0798% (0.57 1.0 0.02 0.02) = 0.000% HA MET 26 - HN MET 102 27.73 +/- 6.88 0.000% * 0.0798% (0.57 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN MET 102 21.89 +/- 3.44 0.000% * 0.0308% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN MET 102 33.44 +/- 8.63 0.000% * 0.0894% (0.63 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN MET 102 30.58 +/- 6.06 0.000% * 0.0410% (0.29 1.0 0.02 0.02) = 0.000% HB THR 2 - HN MET 102 35.84 +/- 8.69 0.000% * 0.0308% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN MET 102 41.86 +/- 4.07 0.000% * 0.0798% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 425 (8.32, 8.31, 121.80 ppm): 1 diagonal assignment: HN MET 102 - HN MET 102 (0.37) kept Peak 426 (4.43, 8.31, 121.80 ppm): 8 chemical-shift based assignments, quality = 0.2, support = 2.08, residual support = 3.5: O HA MET 102 - HN MET 102 2.80 +/- 0.16 95.247% * 83.6994% (0.20 10.0 2.09 3.53) = 99.100% kept HA SER 103 - HN MET 102 4.80 +/- 0.46 4.731% * 15.3009% (0.57 1.0 1.27 0.41) = 0.900% kept HA TYR 77 - HN MET 102 32.22 +/- 9.83 0.012% * 0.2411% (0.57 1.0 0.02 0.02) = 0.000% HB THR 42 - HN MET 102 22.60 +/- 6.75 0.007% * 0.1584% (0.37 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN MET 102 17.41 +/- 0.78 0.002% * 0.2514% (0.59 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN MET 102 34.50 +/- 7.67 0.000% * 0.0670% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN MET 102 30.80 +/- 5.90 0.000% * 0.0751% (0.18 1.0 0.02 0.02) = 0.000% HA SER 113 - HN MET 102 33.70 +/- 1.90 0.000% * 0.2068% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 427 (5.39, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.537, support = 6.79, residual support = 81.4: O HA LYS+ 21 - HN TYR 22 2.18 +/- 0.01 99.251% * 99.9526% (0.54 10.0 6.79 81.42) = 100.000% kept HA TYR 5 - HN TYR 22 4.98 +/- 0.28 0.749% * 0.0474% (0.25 1.0 0.02 23.23) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.65, 8.54, 121.66 ppm): 5 chemical-shift based assignments, quality = 0.39, support = 12.9, residual support = 33.0: QG1 VAL 4 - HN TYR 22 2.86 +/- 0.45 97.798% * 99.5123% (0.39 12.94 32.97) = 99.997% kept QD1 LEU 31 - HN TYR 22 6.94 +/- 1.00 1.393% * 0.1626% (0.41 0.02 4.37) = 0.002% QB ALA 24 - HN TYR 22 6.79 +/- 0.23 0.700% * 0.0841% (0.21 0.02 0.02) = 0.001% QD1 ILE 48 - HN TYR 22 9.86 +/- 0.96 0.088% * 0.1943% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 22 12.40 +/- 0.59 0.020% * 0.0467% (0.12 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 429 (1.30, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.442, support = 6.69, residual support = 81.4: QG LYS+ 21 - HN TYR 22 3.46 +/- 0.44 72.425% * 44.3659% (0.41 6.69 81.42) = 69.685% kept HB3 LYS+ 21 - HN TYR 22 4.26 +/- 0.32 25.508% * 54.7941% (0.51 6.69 81.42) = 30.311% kept HB3 LEU 31 - HN TYR 22 7.57 +/- 1.03 0.940% * 0.1034% (0.32 0.02 4.37) = 0.002% HG2 LYS+ 20 - HN TYR 22 7.56 +/- 0.15 0.631% * 0.0623% (0.19 0.02 43.42) = 0.001% HG13 ILE 79 - HN TYR 22 8.26 +/- 0.65 0.386% * 0.0455% (0.14 0.02 0.02) = 0.000% HG12 ILE 48 - HN TYR 22 12.25 +/- 0.71 0.037% * 0.1790% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 22 12.40 +/- 0.59 0.032% * 0.0719% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 22 14.41 +/- 1.24 0.015% * 0.0691% (0.21 0.02 0.02) = 0.000% QG LYS+ 99 - HN TYR 22 23.18 +/- 5.72 0.014% * 0.0455% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN TYR 22 14.94 +/- 1.03 0.012% * 0.0508% (0.16 0.02 0.02) = 0.000% QG LYS+ 92 - HN TYR 22 23.53 +/- 3.26 0.001% * 0.1763% (0.55 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 22 53.39 +/-10.48 0.000% * 0.0361% (0.11 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 430 (2.26, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.493, support = 7.62, residual support = 178.3: O HB3 TYR 22 - HN TYR 22 2.28 +/- 0.05 99.981% * 99.6476% (0.49 10.0 7.62 178.29) = 100.000% kept HG2 GLU- 19 - HN TYR 22 9.90 +/- 0.27 0.015% * 0.0650% (0.32 1.0 0.02 0.02) = 0.000% HB2 GLN 49 - HN TYR 22 15.28 +/- 0.74 0.001% * 0.1126% (0.56 1.0 0.02 0.02) = 0.000% HG2 MET 46 - HN TYR 22 14.81 +/- 1.43 0.002% * 0.0431% (0.21 1.0 0.02 0.02) = 0.000% QG GLU- 94 - HN TYR 22 21.61 +/- 4.41 0.001% * 0.0256% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 22 21.67 +/- 1.28 0.000% * 0.1060% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 431 (8.87, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 8.34, residual support = 23.2: T HN TYR 5 - HN TYR 22 3.20 +/- 0.35 99.928% * 99.8616% (0.37 10.00 8.34 23.23) = 100.000% kept HN MET 18 - HN TYR 22 11.06 +/- 0.28 0.072% * 0.1384% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 432 (6.93, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.568, support = 8.21, residual support = 178.3: QD TYR 22 - HN TYR 22 3.38 +/- 0.15 99.821% * 99.6187% (0.57 8.21 178.29) = 100.000% kept QD TYR 77 - HN TYR 22 9.75 +/- 0.26 0.178% * 0.2342% (0.55 0.02 0.02) = 0.000% HD22 ASN 88 - HN TYR 22 22.72 +/- 3.16 0.002% * 0.1472% (0.34 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 433 (3.17, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.524, support = 7.77, residual support = 178.3: O HB2 TYR 22 - HN TYR 22 3.48 +/- 0.06 100.000% *100.0000% (0.52 10.0 7.77 178.29) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.68, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.116, support = 4.56, residual support = 40.0: HB VAL 4 - HN TYR 22 5.15 +/- 0.52 42.275% * 68.2147% (0.13 5.44 32.97) = 61.984% kept HG LEU 7 - HN TYR 22 4.85 +/- 1.09 57.595% * 30.7085% (0.10 3.11 51.58) = 38.015% kept QD LYS+ 99 - HN TYR 22 22.84 +/- 6.00 0.120% * 0.3477% (0.18 0.02 0.02) = 0.001% QB LYS+ 92 - HN TYR 22 23.28 +/- 3.30 0.009% * 0.1973% (0.10 0.02 0.02) = 0.000% QD LYS+ 109 - HN TYR 22 40.05 +/-10.37 0.001% * 0.2809% (0.14 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 22 61.58 +/-11.52 0.000% * 0.2508% (0.13 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.16 A, kept. Peak 435 (0.86, 8.54, 121.66 ppm): 13 chemical-shift based assignments, quality = 0.503, support = 6.21, residual support = 45.2: QD1 LEU 7 - HN TYR 22 3.42 +/- 0.48 66.154% * 63.6659% (0.51 6.81 51.58) = 86.023% kept QD1 LEU 68 - HN TYR 22 4.00 +/- 0.48 28.653% * 22.2825% (0.47 2.56 5.84) = 13.040% kept QD1 ILE 9 - HN TYR 22 5.79 +/- 0.64 3.519% * 12.9932% (0.32 2.20 7.90) = 0.934% kept QG2 ILE 9 - HN TYR 22 8.60 +/- 1.13 0.514% * 0.0935% (0.25 0.02 7.90) = 0.001% QD1 LEU 50 - HN TYR 22 9.63 +/- 0.85 0.173% * 0.2080% (0.57 0.02 0.02) = 0.001% QG2 ILE 79 - HN TYR 22 7.67 +/- 0.69 0.604% * 0.0413% (0.11 0.02 0.02) = 0.001% QD2 LEU 37 - HN TYR 22 11.26 +/- 1.23 0.072% * 0.1870% (0.51 0.02 0.02) = 0.000% QG2 VAL 38 - HN TYR 22 9.35 +/- 0.95 0.246% * 0.0413% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 22 12.40 +/- 0.59 0.033% * 0.1603% (0.44 0.02 0.02) = 0.000% QG2 VAL 39 - HN TYR 22 13.67 +/- 0.71 0.021% * 0.0857% (0.23 0.02 0.02) = 0.000% QG1 VAL 84 - HN TYR 22 18.26 +/- 0.83 0.003% * 0.1015% (0.28 0.02 0.02) = 0.000% QG2 VAL 84 - HN TYR 22 16.74 +/- 0.53 0.006% * 0.0464% (0.13 0.02 0.02) = 0.000% QG1 VAL 114 - HN TYR 22 48.30 +/-10.03 0.000% * 0.0935% (0.25 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 436 (4.95, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.493, support = 9.06, residual support = 10.3: HA ASP- 6 - HN TYR 22 3.45 +/- 0.29 98.973% * 99.5151% (0.49 9.06 10.34) = 99.998% kept HA GLU- 19 - HN TYR 22 7.55 +/- 0.26 0.984% * 0.2338% (0.52 0.02 0.02) = 0.002% HA ILE 48 - HN TYR 22 12.95 +/- 0.62 0.043% * 0.2510% (0.56 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 9.14, residual support = 178.3: O HA TYR 22 - HN TYR 22 2.94 +/- 0.00 99.990% * 99.9491% (0.34 10.0 9.14 178.29) = 100.000% kept HA ALA 81 - HN TYR 22 13.84 +/- 0.77 0.010% * 0.0509% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 438 (8.54, 8.54, 121.66 ppm): 1 diagonal assignment: HN TYR 22 - HN TYR 22 (0.52) kept Peak 439 (1.49, 8.54, 121.66 ppm): 7 chemical-shift based assignments, quality = 0.492, support = 6.45, residual support = 81.4: HB2 LYS+ 21 - HN TYR 22 4.42 +/- 0.33 93.579% * 98.6265% (0.49 6.45 81.42) = 99.988% kept HG12 ILE 9 - HN TYR 22 8.36 +/- 0.93 3.101% * 0.2282% (0.37 0.02 7.90) = 0.008% HG12 ILE 79 - HN TYR 22 8.14 +/- 0.87 2.888% * 0.1203% (0.19 0.02 0.02) = 0.004% QG LYS+ 33 - HN TYR 22 13.46 +/- 0.67 0.135% * 0.3256% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 22 14.41 +/- 1.24 0.093% * 0.3263% (0.53 0.02 0.02) = 0.000% QD LYS+ 32 - HN TYR 22 12.79 +/- 0.69 0.180% * 0.0785% (0.13 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN TYR 22 17.92 +/- 0.73 0.024% * 0.2946% (0.47 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.05 A, kept. Peak 441 (4.21, 8.14, 121.54 ppm): 20 chemical-shift based assignments, quality = 0.426, support = 1.78, residual support = 6.57: O HA LYS+ 99 - HN TYR 100 2.67 +/- 0.47 95.928% * 98.5472% (0.43 10.0 1.78 6.57) = 99.999% kept HA GLU- 101 - HN TYR 100 5.19 +/- 0.41 4.053% * 0.0277% (0.11 1.0 0.02 16.78) = 0.001% HB THR 85 - HN TYR 100 20.96 +/- 6.68 0.006% * 0.0890% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 100 17.68 +/- 3.22 0.003% * 0.1109% (0.43 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN TYR 100 30.26 +/- 8.83 0.003% * 0.0719% (0.28 1.0 0.02 0.02) = 0.000% HA THR 85 - HN TYR 100 21.26 +/- 6.33 0.004% * 0.0417% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 107 18.58 +/- 0.88 0.001% * 0.0286% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN TYR 107 24.16 +/- 1.57 0.000% * 0.1144% (0.44 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 107 27.87 +/- 2.76 0.000% * 0.0741% (0.28 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN TYR 107 43.58 +/-14.02 0.000% * 0.0741% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 100 30.71 +/- 7.28 0.000% * 0.0585% (0.22 1.0 0.02 0.02) = 0.000% HA THR 2 - HN TYR 100 31.91 +/- 7.05 0.000% * 0.0764% (0.29 1.0 0.02 0.02) = 0.000% HB THR 2 - HN TYR 100 33.41 +/- 7.44 0.000% * 0.1109% (0.43 1.0 0.02 0.02) = 0.000% HB THR 85 - HN TYR 107 36.49 +/- 7.76 0.000% * 0.0918% (0.35 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 107 35.50 +/- 4.82 0.000% * 0.1144% (0.44 1.0 0.02 0.02) = 0.000% HA THR 85 - HN TYR 107 36.65 +/- 7.78 0.000% * 0.0430% (0.17 1.0 0.02 0.02) = 0.000% HB THR 2 - HN TYR 107 45.35 +/-11.35 0.000% * 0.1144% (0.44 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 107 43.47 +/-11.36 0.000% * 0.0603% (0.23 1.0 0.02 0.02) = 0.000% HA THR 2 - HN TYR 107 44.17 +/-10.81 0.000% * 0.0787% (0.30 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 100 47.67 +/- 4.27 0.000% * 0.0719% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 442 (2.87, 8.14, 121.54 ppm): 8 chemical-shift based assignments, quality = 0.383, support = 4.37, residual support = 52.0: O HB3 TYR 100 - HN TYR 100 2.42 +/- 0.38 99.937% * 99.6097% (0.38 10.0 4.37 51.95) = 100.000% kept HB2 ASP- 83 - HN TYR 100 21.32 +/- 5.59 0.053% * 0.1051% (0.40 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN TYR 100 20.17 +/- 7.21 0.007% * 0.0195% (0.07 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HN TYR 107 21.34 +/- 1.66 0.000% * 0.1027% (0.39 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 107 48.09 +/-14.21 0.002% * 0.0177% (0.07 1.0 0.02 0.02) = 0.000% HB2 ASP- 83 - HN TYR 107 36.51 +/- 8.71 0.000% * 0.1083% (0.42 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 100 34.81 +/- 7.47 0.000% * 0.0171% (0.07 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN TYR 107 35.91 +/- 7.17 0.000% * 0.0200% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 443 (8.48, 8.48, 121.48 ppm): 2 diagonal assignments: HN GLU- 89 - HN GLU- 89 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.02) kept Peak 444 (2.18, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.328, support = 4.02, residual support = 10.7: QG GLU- 89 - HN GLU- 89 2.70 +/- 0.55 99.679% * 94.3630% (0.33 4.02 10.75) = 99.999% kept QG GLU- 89 - HN ASP- 15 13.62 +/- 4.55 0.155% * 0.1683% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 89 17.58 +/- 4.59 0.027% * 0.4696% (0.33 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 15 23.94 +/- 9.80 0.058% * 0.1728% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 15 21.01 +/- 7.12 0.021% * 0.1683% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 89 16.26 +/- 2.24 0.009% * 0.3148% (0.22 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 89 17.69 +/- 2.79 0.012% * 0.2000% (0.14 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 89 21.77 +/- 5.99 0.003% * 0.4822% (0.34 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 15 14.29 +/- 0.57 0.008% * 0.1740% (0.12 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 89 15.06 +/- 2.29 0.006% * 0.2000% (0.14 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 15 14.95 +/- 1.98 0.008% * 0.1128% (0.08 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 15 15.08 +/- 2.10 0.008% * 0.0717% (0.05 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 89 23.47 +/- 4.08 0.001% * 0.4855% (0.34 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 89 22.73 +/- 2.37 0.001% * 0.4696% (0.33 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 89 23.93 +/- 2.09 0.000% * 0.4855% (0.34 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 89 24.87 +/- 2.02 0.000% * 0.4696% (0.33 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 15 17.72 +/- 1.13 0.002% * 0.0717% (0.05 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 15 21.34 +/- 1.31 0.001% * 0.1683% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 15 22.32 +/- 0.77 0.001% * 0.1740% (0.12 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 15 22.81 +/- 0.72 0.000% * 0.1683% (0.12 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 89 31.83 +/- 2.24 0.000% * 0.4491% (0.31 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 15 28.63 +/- 1.27 0.000% * 0.1610% (0.11 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.86, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.0672, support = 2.41, residual support = 10.7: O QB GLU- 89 - HN GLU- 89 2.87 +/- 0.43 97.594% * 95.6581% (0.07 10.0 2.41 10.75) = 99.991% kept HB VAL 82 - HN GLU- 89 9.23 +/- 3.01 1.680% * 0.4572% (0.32 1.0 0.02 0.02) = 0.008% HG3 PRO 17 - HN ASP- 15 8.88 +/- 0.35 0.153% * 0.1672% (0.12 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN GLU- 89 17.04 +/- 4.77 0.133% * 0.1814% (0.13 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 89 14.80 +/- 4.45 0.048% * 0.3510% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 15 10.88 +/- 1.29 0.068% * 0.1639% (0.12 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 15 9.64 +/- 2.05 0.199% * 0.0432% (0.03 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 89 13.69 +/- 1.81 0.016% * 0.4572% (0.32 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 89 17.88 +/- 4.20 0.008% * 0.4665% (0.33 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 89 14.43 +/- 3.42 0.028% * 0.1205% (0.08 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 15 14.32 +/- 1.12 0.010% * 0.1639% (0.12 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 15 14.66 +/- 4.63 0.036% * 0.0343% (0.02 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 15 20.63 +/- 6.94 0.011% * 0.0650% (0.05 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 89 21.55 +/- 3.58 0.001% * 0.4572% (0.32 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLU- 89 17.09 +/- 1.72 0.004% * 0.1492% (0.10 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN GLU- 89 18.78 +/- 2.81 0.003% * 0.1987% (0.14 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 15 17.90 +/- 2.93 0.003% * 0.1258% (0.09 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 15 19.18 +/- 1.53 0.002% * 0.0712% (0.05 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASP- 15 18.20 +/- 1.15 0.002% * 0.0535% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 15 22.06 +/- 1.43 0.001% * 0.1639% (0.12 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 89 28.34 +/- 2.31 0.000% * 0.3320% (0.23 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 15 27.99 +/- 0.71 0.000% * 0.1190% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 446 (4.69, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.328, support = 3.2, residual support = 14.5: O HA ASN 88 - HN GLU- 89 2.25 +/- 0.00 99.970% * 99.5793% (0.33 10.0 3.20 14.50) = 100.000% kept HA MET 18 - HN ASP- 15 9.38 +/- 0.30 0.020% * 0.0209% (0.07 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 15 14.40 +/- 4.36 0.009% * 0.0357% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 89 19.55 +/- 3.73 0.000% * 0.0925% (0.30 1.0 0.02 0.02) = 0.000% HA MET 18 - HN GLU- 89 20.19 +/- 4.50 0.001% * 0.0584% (0.19 1.0 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 89 23.42 +/- 1.90 0.000% * 0.0862% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN GLU- 89 23.63 +/- 3.16 0.000% * 0.0463% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN ASP- 15 21.41 +/- 1.77 0.000% * 0.0166% (0.05 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ASP- 15 24.54 +/- 0.84 0.000% * 0.0309% (0.10 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN ASP- 15 25.74 +/- 1.62 0.000% * 0.0332% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.98, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.106, support = 0.0196, residual support = 0.0196: HG2 PRO 17 - HN ASP- 15 9.11 +/- 0.22 31.604% * 4.8480% (0.12 0.02 0.02) = 47.490% kept HB2 MET 46 - HN GLU- 89 11.25 +/- 2.17 14.871% * 3.0116% (0.08 0.02 0.02) = 13.882% kept HB ILE 9 - HN ASP- 15 10.12 +/- 1.42 20.509% * 1.6537% (0.04 0.02 0.02) = 10.513% kept HG3 MET 46 - HN GLU- 89 11.65 +/- 1.45 8.586% * 2.3690% (0.06 0.02 0.02) = 6.305% kept HG2 PRO 17 - HN GLU- 89 18.62 +/- 4.48 0.918% * 13.5270% (0.34 0.02 0.02) = 3.850% kept HB3 GLU- 36 - HN GLU- 89 15.76 +/- 2.29 1.815% * 6.5843% (0.17 0.02 0.02) = 3.704% kept HB ILE 9 - HN GLU- 89 17.45 +/- 4.18 1.501% * 4.6142% (0.12 0.02 0.02) = 2.147% kept HB3 GLU- 36 - HN ASP- 15 14.32 +/- 2.16 2.925% * 2.3598% (0.06 0.02 0.02) = 2.139% kept HB2 MET 46 - HN ASP- 15 12.40 +/- 1.01 5.257% * 1.0793% (0.03 0.02 0.02) = 1.759% kept HB2 GLU- 19 - HN ASP- 15 14.81 +/- 0.26 1.738% * 2.9404% (0.07 0.02 0.02) = 1.584% kept QG MET 102 - HN ASP- 15 25.63 +/- 9.29 2.252% * 2.1735% (0.05 0.02 0.02) = 1.517% kept HG3 MET 46 - HN ASP- 15 12.89 +/- 1.57 5.476% * 0.8490% (0.02 0.02 0.02) = 1.441% kept HB2 LYS+ 33 - HN GLU- 89 19.71 +/- 1.95 0.335% * 9.8227% (0.25 0.02 0.02) = 1.020% kept QG MET 102 - HN GLU- 89 24.04 +/- 5.50 0.423% * 6.0646% (0.15 0.02 0.02) = 0.795% kept HB2 LYS+ 33 - HN ASP- 15 19.26 +/- 1.43 0.371% * 3.5203% (0.09 0.02 0.02) = 0.405% HB2 GLU- 19 - HN GLU- 89 23.85 +/- 3.87 0.138% * 8.2046% (0.21 0.02 0.02) = 0.351% HB3 MET 26 - HN GLU- 89 23.60 +/- 2.00 0.109% * 9.8227% (0.25 0.02 0.02) = 0.333% HB3 LYS+ 34 - HN GLU- 89 20.86 +/- 2.32 0.246% * 3.0116% (0.08 0.02 0.02) = 0.229% HB3 LYS+ 34 - HN ASP- 15 17.64 +/- 1.33 0.640% * 1.0793% (0.03 0.02 0.02) = 0.214% HB3 MET 26 - HN ASP- 15 22.29 +/- 0.77 0.144% * 3.5203% (0.09 0.02 0.02) = 0.157% HG3 PRO 23 - HN GLU- 89 27.14 +/- 2.19 0.047% * 6.5843% (0.17 0.02 0.02) = 0.096% HG3 PRO 23 - HN ASP- 15 24.03 +/- 0.65 0.092% * 2.3598% (0.06 0.02 0.02) = 0.068% Distance limit 4.07 A violated in 20 structures by 3.41 A, eliminated. Peak unassigned. Peak 448 (2.78, 8.48, 121.48 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 4.56, residual support = 14.5: QB ASN 88 - HN GLU- 89 3.59 +/- 0.21 99.339% * 98.9838% (0.34 4.56 14.50) = 99.999% kept QB ASN 88 - HN ASP- 15 12.58 +/- 3.95 0.620% * 0.1556% (0.12 0.02 0.02) = 0.001% HG2 GLU- 36 - HN GLU- 89 18.04 +/- 2.66 0.015% * 0.1964% (0.15 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 15 15.70 +/- 2.16 0.022% * 0.0704% (0.05 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASP- 15 19.87 +/- 1.10 0.004% * 0.1567% (0.12 0.02 0.02) = 0.000% HB2 ASP- 6 - HN GLU- 89 26.87 +/- 3.21 0.001% * 0.4371% (0.34 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.94, 8.48, 121.48 ppm): 14 chemical-shift based assignments, quality = 0.264, support = 1.98, residual support = 1.75: QA GLY 87 - HN GLU- 89 5.08 +/- 0.09 84.225% * 61.7451% (0.26 2.06 1.89) = 92.496% kept QA GLY 86 - HN GLU- 89 7.14 +/- 0.51 12.017% * 35.0272% (0.31 0.97 0.02) = 7.486% kept QA GLY 86 - HN ASP- 15 11.95 +/- 1.95 1.998% * 0.2594% (0.11 0.02 0.02) = 0.009% HA GLU- 36 - HN GLU- 89 15.30 +/- 2.75 0.285% * 0.6278% (0.27 0.02 0.02) = 0.003% QA GLY 87 - HN ASP- 15 13.03 +/- 2.83 0.749% * 0.2147% (0.09 0.02 0.02) = 0.003% HA GLU- 36 - HN ASP- 15 12.45 +/- 2.00 0.621% * 0.2250% (0.10 0.02 0.02) = 0.002% HA LEU 28 - HN GLU- 89 19.72 +/- 2.03 0.030% * 0.2420% (0.10 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLU- 89 25.42 +/- 2.30 0.006% * 0.5072% (0.22 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASP- 15 21.80 +/- 0.63 0.014% * 0.1818% (0.08 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 15 22.11 +/- 1.27 0.013% * 0.1704% (0.07 0.02 0.02) = 0.000% HB3 SER 27 - HN GLU- 89 22.52 +/- 1.80 0.012% * 0.1746% (0.08 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLU- 89 27.27 +/- 2.96 0.004% * 0.4755% (0.21 0.02 0.02) = 0.000% HA LEU 28 - HN ASP- 15 20.99 +/- 0.84 0.017% * 0.0867% (0.04 0.02 0.02) = 0.000% HB3 SER 27 - HN ASP- 15 23.71 +/- 1.06 0.008% * 0.0626% (0.03 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.22 A, kept. Peak 450 (4.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.232, support = 3.66, residual support = 10.8: O HA GLU- 89 - HN GLU- 89 2.56 +/- 0.28 86.874% * 93.3040% (0.23 10.0 3.65 10.75) = 99.199% kept HB THR 14 - HN ASP- 15 3.80 +/- 0.38 11.461% * 5.7012% (0.07 1.0 3.86 20.81) = 0.800% kept HA VAL 84 - HN GLU- 89 6.70 +/- 2.01 1.132% * 0.0558% (0.14 1.0 0.02 0.02) = 0.001% HA THR 85 - HN GLU- 89 8.28 +/- 1.56 0.270% * 0.1218% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLU- 89 9.08 +/- 1.62 0.102% * 0.0210% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 89 20.60 +/- 6.39 0.082% * 0.0210% (0.05 1.0 0.02 0.02) = 0.000% HB THR 14 - HN GLU- 89 14.34 +/- 4.27 0.016% * 0.0824% (0.21 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN ASP- 15 15.36 +/- 5.44 0.033% * 0.0334% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN GLU- 89 19.64 +/- 4.76 0.005% * 0.0661% (0.17 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN GLU- 89 18.95 +/- 3.37 0.003% * 0.0933% (0.23 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 14.04 +/- 2.56 0.007% * 0.0334% (0.08 1.0 0.02 0.02) = 0.000% HA THR 85 - HN ASP- 15 16.64 +/- 1.65 0.001% * 0.0437% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN ASP- 15 18.32 +/- 5.94 0.009% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 14.59 +/- 1.44 0.003% * 0.0200% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 23.52 +/- 7.42 0.001% * 0.0237% (0.06 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 20.90 +/- 1.46 0.000% * 0.0315% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 15 24.27 +/- 7.99 0.001% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 89 26.77 +/- 2.94 0.000% * 0.0879% (0.22 1.0 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 89 33.75 +/- 2.61 0.000% * 0.0824% (0.21 1.0 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 29.48 +/- 0.92 0.000% * 0.0295% (0.07 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 89 35.51 +/- 2.86 0.000% * 0.0210% (0.05 1.0 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 15 31.48 +/- 1.47 0.000% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLU- 89 63.84 +/-13.74 0.000% * 0.0769% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 65.03 +/-16.87 0.000% * 0.0276% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 451 (3.33, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 5.88, residual support = 81.9: O QB TYR 77 - HN TYR 77 2.05 +/- 0.09 99.663% * 99.7791% (0.92 10.0 5.88 81.90) = 100.000% kept HA ARG+ 74 - HN TYR 77 5.54 +/- 0.28 0.268% * 0.0866% (0.80 1.0 0.02 38.64) = 0.000% HD2 ARG+ 74 - HN TYR 77 7.15 +/- 0.71 0.066% * 0.0938% (0.87 1.0 0.02 38.64) = 0.000% HB2 HIS 80 - HN TYR 77 11.63 +/- 0.39 0.003% * 0.0406% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 452 (9.25, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.53, residual support = 36.9: T HN GLY 76 - HN TYR 77 2.42 +/- 0.18 98.807% * 98.9336% (1.00 10.00 6.53 36.94) = 99.988% kept T HN ASP- 6 - HN TYR 77 5.22 +/- 0.46 1.169% * 0.9806% (0.99 10.00 0.02 4.13) = 0.012% HN HIS 80 - HN TYR 77 9.83 +/- 0.27 0.024% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 453 (7.60, 7.61, 121.44 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.99) kept Peak 454 (4.45, 7.61, 121.44 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 5.3, residual support = 81.9: O HA TYR 77 - HN TYR 77 2.89 +/- 0.03 99.984% * 99.8256% (0.89 10.0 5.30 81.90) = 100.000% kept HA MET 102 - HN TYR 77 32.86 +/- 9.50 0.005% * 0.0998% (0.89 1.0 0.02 0.02) = 0.000% HA SER 103 - HN TYR 77 34.49 +/-10.51 0.009% * 0.0220% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN TYR 77 20.41 +/- 0.73 0.001% * 0.0278% (0.25 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN TYR 77 43.29 +/-12.58 0.000% * 0.0248% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 455 (6.93, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 5.88, residual support = 81.9: QD TYR 77 - HN TYR 77 2.73 +/- 0.29 99.930% * 99.5021% (1.00 5.88 81.90) = 100.000% kept QD TYR 22 - HN TYR 77 9.46 +/- 0.48 0.069% * 0.3327% (0.98 0.02 0.02) = 0.000% HD22 ASN 88 - HN TYR 77 23.34 +/- 2.86 0.000% * 0.1652% (0.49 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 456 (3.92, 7.61, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 4.22, residual support = 36.9: O HA2 GLY 76 - HN TYR 77 3.25 +/- 0.10 99.956% * 99.6544% (1.00 10.0 4.22 36.94) = 100.000% kept HD3 PRO 23 - HN TYR 77 12.58 +/- 0.28 0.031% * 0.0990% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN TYR 77 17.55 +/- 0.62 0.004% * 0.0800% (0.80 1.0 0.02 0.02) = 0.000% QA GLY 86 - HN TYR 77 22.87 +/- 1.24 0.001% * 0.0800% (0.80 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN TYR 77 19.08 +/- 1.07 0.003% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 36 - HN TYR 77 19.25 +/- 0.81 0.002% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 77 19.00 +/- 0.98 0.003% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% QA GLY 87 - HN TYR 77 23.14 +/- 1.25 0.001% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 457 (0.80, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 7.87, residual support = 32.9: QD2 LEU 7 - HN TYR 77 2.82 +/- 0.48 99.932% * 99.3591% (0.87 7.87 32.93) = 100.000% kept QD2 LEU 28 - HN TYR 77 11.77 +/- 1.52 0.045% * 0.2688% (0.92 0.02 0.02) = 0.000% QD2 LEU 61 - HN TYR 77 12.99 +/- 1.71 0.014% * 0.2001% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 77 13.51 +/- 0.97 0.010% * 0.1720% (0.59 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.34, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 3.26, residual support = 7.77: HA ASP- 75 - HN TYR 77 3.31 +/- 0.08 99.630% * 95.7661% (0.72 3.27 7.77) = 99.997% kept HA LYS+ 69 - HN TYR 77 9.18 +/- 0.68 0.251% * 0.8061% (1.00 0.02 0.02) = 0.002% HA ASP- 55 - HN TYR 77 11.95 +/- 1.35 0.067% * 0.3932% (0.49 0.02 0.02) = 0.000% HB2 SER 67 - HN TYR 77 13.27 +/- 0.66 0.026% * 0.3321% (0.41 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 77 16.19 +/- 1.23 0.009% * 0.8061% (1.00 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 77 17.65 +/- 0.97 0.005% * 0.7919% (0.98 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 77 17.60 +/- 1.95 0.006% * 0.5549% (0.69 0.02 0.02) = 0.000% HA VAL 82 - HN TYR 77 17.60 +/- 0.31 0.005% * 0.1246% (0.15 0.02 0.02) = 0.000% HA SER 95 - HN TYR 77 25.34 +/- 5.25 0.001% * 0.4250% (0.52 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 459 (8.80, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 4.88, residual support = 37.7: T HN ARG+ 78 - HN TYR 77 4.60 +/- 0.03 99.941% * 99.9815% (0.94 10.00 4.88 37.73) = 100.000% kept HN THR 62 - HN TYR 77 16.51 +/- 1.61 0.059% * 0.0185% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.21, 7.61, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.685, support = 4.22, residual support = 36.9: O HA1 GLY 76 - HN TYR 77 3.43 +/- 0.09 99.839% * 99.1068% (0.69 10.0 4.22 36.94) = 100.000% kept HA GLU- 3 - HN TYR 77 11.45 +/- 0.45 0.075% * 0.0702% (0.49 1.0 0.02 0.02) = 0.000% HA THR 2 - HN TYR 77 14.38 +/- 1.69 0.037% * 0.1048% (0.72 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN TYR 77 27.87 +/- 7.30 0.021% * 0.1430% (0.99 1.0 0.02 0.02) = 0.000% HB THR 2 - HN TYR 77 15.53 +/- 1.59 0.016% * 0.1430% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 77 30.87 +/- 9.29 0.010% * 0.0321% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 77 26.36 +/- 2.81 0.001% * 0.1430% (0.99 1.0 0.02 0.02) = 0.000% HB THR 85 - HN TYR 77 25.14 +/- 0.66 0.001% * 0.1103% (0.76 1.0 0.02 0.02) = 0.000% HA THR 85 - HN TYR 77 25.94 +/- 0.60 0.001% * 0.0593% (0.41 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 77 66.66 +/-14.40 0.000% * 0.0875% (0.61 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 461 (5.15, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.973, support = 4.06, residual support = 32.8: HA LEU 7 - HN TYR 77 4.92 +/- 0.42 97.257% * 85.0227% (0.98 4.08 32.93) = 99.506% kept HA PHE 51 - HN TYR 77 9.09 +/- 0.41 2.743% * 14.9773% (0.72 0.97 17.75) = 0.494% Distance limit 4.61 A violated in 3 structures by 0.36 A, kept. Peak 462 (1.29, 7.61, 121.44 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 2.16, residual support = 21.5: HG LEU 50 - HN TYR 77 5.92 +/- 0.45 43.605% * 51.6180% (0.31 3.00 31.58) = 64.089% kept HG13 ILE 79 - HN TYR 77 6.23 +/- 0.85 38.047% * 30.7853% (0.83 0.66 2.36) = 33.351% kept HB3 LYS+ 58 - HN TYR 77 8.23 +/- 1.10 7.301% * 11.0217% (0.30 0.66 21.91) = 2.291% kept QG LYS+ 21 - HN TYR 77 8.97 +/- 0.66 3.866% * 1.0760% (0.96 0.02 0.02) = 0.118% QG LYS+ 99 - HN TYR 77 25.41 +/- 7.25 4.163% * 0.9313% (0.83 0.02 0.02) = 0.110% HB3 LEU 31 - HN TYR 77 12.52 +/- 0.72 0.486% * 1.1149% (1.00 0.02 0.02) = 0.015% HB3 LYS+ 21 - HN TYR 77 11.52 +/- 0.59 0.806% * 0.3441% (0.31 0.02 0.02) = 0.008% HG12 ILE 48 - HN TYR 77 13.63 +/- 0.83 0.290% * 0.7659% (0.69 0.02 0.02) = 0.006% HG LEU 31 - HN TYR 77 11.06 +/- 0.99 1.099% * 0.1953% (0.17 0.02 0.02) = 0.006% QG2 THR 10 - HN TYR 77 13.51 +/- 0.97 0.326% * 0.4859% (0.43 0.02 0.02) = 0.005% QG LYS+ 92 - HN TYR 77 24.30 +/- 3.27 0.012% * 0.8096% (0.72 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 77 55.69 +/-11.95 0.000% * 0.8521% (0.76 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 1 structures by 0.53 A, kept. Peak 465 (6.82, 7.61, 121.44 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 4.7, residual support = 81.9: QE TYR 77 - HN TYR 77 4.91 +/- 0.16 100.000% *100.0000% (0.25 4.70 81.90) = 100.000% kept Distance limit 4.86 A violated in 0 structures by 0.09 A, kept. Peak 466 (2.64, 8.35, 121.42 ppm): 6 chemical-shift based assignments, quality = 0.346, support = 2.27, residual support = 4.2: O QB ASP- 105 - HN ASP- 105 2.96 +/- 0.24 99.763% * 99.6339% (0.35 10.0 2.27 4.20) = 100.000% kept QB MET 102 - HN ASP- 105 8.29 +/- 0.60 0.235% * 0.0849% (0.29 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 105 19.74 +/- 1.11 0.001% * 0.0807% (0.28 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 105 31.67 +/- 5.51 0.000% * 0.0890% (0.31 1.0 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 105 39.60 +/-11.91 0.000% * 0.0309% (0.11 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 105 38.17 +/- 7.92 0.000% * 0.0807% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.59, 8.35, 121.42 ppm): 4 chemical-shift based assignments, quality = 0.365, support = 1.93, residual support = 4.2: O HA ASP- 105 - HN ASP- 105 2.76 +/- 0.08 99.999% * 99.8224% (0.36 10.0 1.93 4.20) = 100.000% kept HA ASP- 112 - HN ASP- 105 22.36 +/- 1.22 0.000% * 0.1033% (0.36 1.0 0.02 0.02) = 0.000% HA THR 42 - HN ASP- 105 29.81 +/- 6.80 0.000% * 0.0168% (0.06 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 105 36.25 +/- 3.27 0.000% * 0.0574% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 468 (8.35, 8.35, 121.42 ppm): 1 diagonal assignment: HN ASP- 105 - HN ASP- 105 (0.38) kept Peak 469 (4.77, 8.35, 121.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (3.85, 8.35, 121.42 ppm): 11 chemical-shift based assignments, quality = 0.321, support = 0.237, residual support = 0.236: QB SER 103 - HN ASP- 105 5.90 +/- 0.34 96.228% * 67.1682% (0.32 0.24 0.24) = 99.848% kept HA1 GLY 108 - HN ASP- 105 10.52 +/- 0.79 3.577% * 2.5451% (0.14 0.02 0.02) = 0.141% HD2 PRO 17 - HN ASP- 105 35.36 +/-12.28 0.044% * 6.0816% (0.35 0.02 0.02) = 0.004% HB THR 41 - HN ASP- 105 30.63 +/- 7.81 0.025% * 4.3868% (0.25 0.02 0.02) = 0.002% QB SER 95 - HN ASP- 105 24.55 +/- 2.25 0.024% * 4.3868% (0.25 0.02 0.02) = 0.002% HA VAL 39 - HN ASP- 105 31.12 +/- 8.40 0.026% * 3.8392% (0.22 0.02 0.02) = 0.002% QB SER 113 - HN ASP- 105 22.52 +/- 1.54 0.042% * 2.0930% (0.12 0.02 0.02) = 0.001% HA1 GLY 64 - HN ASP- 105 33.77 +/- 6.74 0.006% * 4.3868% (0.25 0.02 0.02) = 0.000% HA LEU 68 - HN ASP- 105 36.02 +/- 7.57 0.014% * 1.5097% (0.09 0.02 0.02) = 0.000% HB3 SER 45 - HN ASP- 105 31.27 +/- 6.39 0.011% * 1.5097% (0.09 0.02 0.02) = 0.000% HB3 SER 67 - HN ASP- 105 36.73 +/- 7.75 0.005% * 2.0930% (0.12 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 3 structures by 0.42 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 471 (8.95, 8.96, 121.13 ppm): 1 diagonal assignment: HN SER 27 - HN SER 27 (0.63) kept Peak 472 (4.25, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.68, support = 6.06, residual support = 80.3: O HA MET 26 - HN SER 27 2.76 +/- 0.21 99.912% * 99.5839% (0.68 10.0 6.06 80.31) = 100.000% kept HA LEU 71 - HN SER 27 11.17 +/- 0.64 0.029% * 0.0872% (0.60 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN SER 27 11.00 +/- 0.53 0.028% * 0.0310% (0.21 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN SER 27 20.98 +/- 7.34 0.007% * 0.0996% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN SER 27 12.69 +/- 0.62 0.013% * 0.0450% (0.31 1.0 0.02 0.02) = 0.000% HB THR 62 - HN SER 27 14.11 +/- 1.39 0.009% * 0.0199% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN SER 27 25.55 +/- 6.32 0.001% * 0.0768% (0.52 1.0 0.02 0.02) = 0.000% HB THR 85 - HN SER 27 19.18 +/- 1.42 0.001% * 0.0224% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN SER 27 61.92 +/-10.99 0.000% * 0.0343% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.01 A, kept. Peak 473 (2.93, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.364, support = 4.17, residual support = 34.3: HB2 ASP- 30 - HN SER 27 2.23 +/- 0.45 81.749% * 33.3712% (0.39 2.92 14.59) = 70.010% kept HG2 MET 26 - HN SER 27 3.35 +/- 0.56 18.155% * 64.3671% (0.31 7.10 80.31) = 29.989% kept HE2 LYS+ 33 - HN SER 27 9.09 +/- 1.30 0.067% * 0.3624% (0.62 0.02 0.02) = 0.001% HB2 ASP- 63 - HN SER 27 10.18 +/- 1.10 0.015% * 0.2288% (0.39 0.02 0.02) = 0.000% HB2 ASP- 70 - HN SER 27 10.12 +/- 0.74 0.012% * 0.2288% (0.39 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN SER 27 14.53 +/- 1.08 0.001% * 0.1247% (0.21 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN SER 27 18.54 +/- 1.31 0.000% * 0.3624% (0.62 0.02 0.02) = 0.000% HB2 PHE 51 - HN SER 27 19.75 +/- 1.62 0.000% * 0.2776% (0.47 0.02 0.02) = 0.000% HB3 PHE 16 - HN SER 27 23.76 +/- 0.94 0.000% * 0.2776% (0.47 0.02 0.02) = 0.000% HB2 ASP- 55 - HN SER 27 25.82 +/- 1.28 0.000% * 0.1379% (0.23 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 27 39.45 +/- 8.14 0.000% * 0.2614% (0.44 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 474 (3.91, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 6.68, residual support = 46.9: O HB3 SER 27 - HN SER 27 2.87 +/- 0.22 97.927% * 99.6885% (0.68 10.0 6.68 46.91) = 99.998% kept HD3 PRO 23 - HN SER 27 5.84 +/- 0.62 1.967% * 0.0805% (0.55 1.0 0.02 0.02) = 0.002% HA LYS+ 33 - HN SER 27 9.20 +/- 0.33 0.098% * 0.0451% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN SER 27 15.46 +/- 0.50 0.004% * 0.0529% (0.36 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN SER 27 18.29 +/- 0.65 0.002% * 0.0840% (0.57 1.0 0.02 0.02) = 0.000% QA GLY 86 - HN SER 27 19.75 +/- 1.74 0.001% * 0.0490% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 475 (2.45, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.106, support = 6.62, residual support = 80.3: HG3 MET 26 - HN SER 27 2.53 +/- 0.75 99.997% * 95.8713% (0.11 6.62 80.31) = 100.000% kept HB3 ASP- 83 - HN SER 27 19.45 +/- 1.54 0.002% * 1.6823% (0.62 0.02 0.02) = 0.000% HB3 ASP- 90 - HN SER 27 24.35 +/- 2.47 0.000% * 1.1377% (0.42 0.02 0.02) = 0.000% QB ASP- 15 - HN SER 27 22.17 +/- 0.71 0.001% * 0.4677% (0.17 0.02 0.02) = 0.000% HB3 ASP- 54 - HN SER 27 25.60 +/- 1.23 0.000% * 0.8410% (0.31 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 476 (4.39, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 1.4, residual support = 14.2: HA ASP- 30 - HN SER 27 4.89 +/- 0.18 80.465% * 83.1314% (0.68 1.40 14.59) = 96.992% kept HB2 SER 67 - HN SER 27 6.63 +/- 0.97 17.694% * 11.6546% (0.11 1.26 0.02) = 2.990% kept HA VAL 4 - HN SER 27 9.94 +/- 0.35 1.192% * 0.5813% (0.33 0.02 0.02) = 0.010% HA ASP- 70 - HN SER 27 12.22 +/- 0.66 0.340% * 1.1525% (0.66 0.02 0.02) = 0.006% HA1 GLY 59 - HN SER 27 14.76 +/- 2.47 0.199% * 0.5354% (0.31 0.02 0.02) = 0.002% HA LYS+ 58 - HN SER 27 18.07 +/- 1.64 0.040% * 0.9975% (0.57 0.02 0.02) = 0.001% HB THR 42 - HN SER 27 16.28 +/- 0.62 0.061% * 0.2363% (0.14 0.02 0.02) = 0.000% HA GLN 56 - HN SER 27 22.81 +/- 1.07 0.008% * 0.5813% (0.33 0.02 0.02) = 0.000% HA ARG+ 110 - HN SER 27 45.94 +/- 9.50 0.001% * 1.1297% (0.65 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.37 A, kept. Peak 477 (2.19, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.68, support = 5.99, residual support = 79.1: HB2 MET 26 - HN SER 27 3.73 +/- 0.28 92.262% * 73.8609% (0.68 6.06 80.31) = 98.494% kept HG LEU 68 - HN SER 27 6.88 +/- 1.18 4.254% * 24.3962% (0.68 2.00 2.95) = 1.500% kept HB2 LEU 68 - HN SER 27 8.29 +/- 0.97 0.940% * 0.2328% (0.65 0.02 2.95) = 0.003% HG2 PRO 23 - HN SER 27 7.35 +/- 0.69 1.949% * 0.0614% (0.17 0.02 0.02) = 0.002% HG2 GLU- 3 - HN SER 27 12.28 +/- 1.82 0.135% * 0.2461% (0.69 0.02 0.02) = 0.000% QG GLU- 98 - HN SER 27 19.90 +/- 5.99 0.110% * 0.1971% (0.55 0.02 0.02) = 0.000% HB2 GLU- 36 - HN SER 27 11.54 +/- 0.40 0.113% * 0.1012% (0.28 0.02 0.02) = 0.000% HB ILE 48 - HN SER 27 11.13 +/- 0.97 0.165% * 0.0548% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - HN SER 27 13.19 +/- 0.86 0.054% * 0.1592% (0.44 0.02 0.02) = 0.000% HG3 GLU- 19 - HN SER 27 17.67 +/- 0.69 0.009% * 0.2328% (0.65 0.02 0.02) = 0.000% QG GLU- 101 - HN SER 27 22.89 +/- 5.59 0.005% * 0.2135% (0.60 0.02 0.02) = 0.000% QG GLU- 89 - HN SER 27 20.97 +/- 2.00 0.004% * 0.2440% (0.68 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 478 (5.20, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.136, support = 0.02, residual support = 0.02: HA LEU 50 - HN SER 27 15.21 +/- 0.99 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.41 A violated in 20 structures by 10.80 A, eliminated. Peak unassigned. Peak 479 (4.68, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.68, support = 6.05, residual support = 46.9: O HA SER 27 - HN SER 27 2.90 +/- 0.01 96.461% * 99.7364% (0.68 10.0 6.05 46.91) = 99.999% kept HA SER 67 - HN SER 27 5.31 +/- 0.67 3.480% * 0.0224% (0.15 1.0 0.02 0.02) = 0.001% HA ASP- 63 - HN SER 27 11.80 +/- 0.51 0.022% * 0.0490% (0.33 1.0 0.02 0.02) = 0.000% HA LEU 61 - HN SER 27 11.65 +/- 1.85 0.034% * 0.0224% (0.15 1.0 0.02 0.02) = 0.000% HA MET 18 - HN SER 27 18.05 +/- 0.67 0.002% * 0.0952% (0.65 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN SER 27 22.65 +/- 1.81 0.000% * 0.0610% (0.42 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN SER 27 20.56 +/- 0.82 0.001% * 0.0136% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 480 (2.00, 8.96, 121.13 ppm): 13 chemical-shift based assignments, quality = 0.662, support = 6.51, residual support = 80.3: HB3 MET 26 - HN SER 27 2.45 +/- 0.51 99.195% * 97.9891% (0.66 6.51 80.31) = 99.998% kept HB3 LYS+ 34 - HN SER 27 6.61 +/- 0.62 0.527% * 0.2496% (0.55 0.02 0.02) = 0.001% HB2 LYS+ 33 - HN SER 27 7.51 +/- 0.54 0.228% * 0.0546% (0.12 0.02 0.02) = 0.000% HG3 MET 46 - HN SER 27 13.67 +/- 2.46 0.011% * 0.2263% (0.50 0.02 0.02) = 0.000% HB ILE 9 - HN SER 27 14.04 +/- 1.35 0.005% * 0.2877% (0.63 0.02 0.02) = 0.000% HG3 GLU- 60 - HN SER 27 13.84 +/- 1.30 0.006% * 0.1640% (0.36 0.02 0.02) = 0.000% HB ILE 79 - HN SER 27 11.82 +/- 0.90 0.013% * 0.0694% (0.15 0.02 0.02) = 0.000% QB LYS+ 99 - HN SER 27 20.08 +/- 6.25 0.009% * 0.0694% (0.15 0.02 0.02) = 0.000% HB2 GLU- 19 - HN SER 27 16.79 +/- 0.69 0.002% * 0.3110% (0.68 0.02 0.02) = 0.000% QB MET 18 - HN SER 27 14.33 +/- 0.62 0.004% * 0.0422% (0.09 0.02 0.02) = 0.000% QG MET 102 - HN SER 27 24.91 +/- 5.93 0.000% * 0.3055% (0.67 0.02 0.02) = 0.000% HG2 PRO 17 - HN SER 27 20.53 +/- 1.34 0.001% * 0.1765% (0.39 0.02 0.02) = 0.000% HB VAL 114 - HN SER 27 56.31 +/-10.02 0.000% * 0.0546% (0.12 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.07, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.662, support = 3.29, residual support = 14.6: T HN ASP- 30 - HN SER 27 3.67 +/- 0.16 99.139% * 99.6466% (0.66 10.00 3.29 14.59) = 99.999% kept HN LEU 35 - HN SER 27 8.81 +/- 0.43 0.547% * 0.0827% (0.55 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN SER 27 9.75 +/- 0.59 0.306% * 0.0204% (0.14 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN SER 27 22.69 +/- 2.67 0.002% * 0.0896% (0.60 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN SER 27 23.08 +/- 0.93 0.002% * 0.0709% (0.47 1.00 0.02 0.02) = 0.000% HN LYS+ 92 - HN SER 27 22.79 +/- 4.05 0.003% * 0.0230% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN SER 27 55.27 +/-10.37 0.000% * 0.0668% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.41, 8.96, 121.13 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 6.48, residual support = 80.3: HN MET 26 - HN SER 27 4.53 +/- 0.13 94.916% * 99.5578% (0.66 6.48 80.31) = 99.998% kept HN LYS+ 66 - HN SER 27 7.44 +/- 0.35 5.057% * 0.0431% (0.09 0.02 1.64) = 0.002% HE21 GLN 49 - HN SER 27 18.07 +/- 1.47 0.027% * 0.1803% (0.39 0.02 0.02) = 0.000% HZ2 TRP 117 - HN SER 27 65.76 +/-13.04 0.000% * 0.2188% (0.47 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 483 (9.10, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 0.02, residual support = 0.02: T HN ILE 48 - HN SER 27 12.81 +/- 0.94 100.000% *100.0000% (0.57 10.00 0.02 0.02) = 100.000% kept Distance limit 4.78 A violated in 20 structures by 8.03 A, eliminated. Peak unassigned. Peak 484 (1.84, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.584, support = 0.0199, residual support = 0.0199: HG2 LYS+ 32 - HN SER 27 7.04 +/- 0.30 55.416% * 16.7390% (0.66 0.02 0.02) = 65.496% kept QB LYS+ 32 - HN SER 27 7.98 +/- 0.49 27.429% * 11.2205% (0.44 0.02 0.02) = 21.730% kept HG LEU 35 - HN SER 27 9.79 +/- 1.10 9.613% * 10.5202% (0.42 0.02 0.02) = 7.141% kept HB2 LEU 35 - HN SER 27 11.02 +/- 1.06 4.645% * 10.5202% (0.42 0.02 0.02) = 3.450% kept HB2 LEU 50 - HN SER 27 13.98 +/- 1.05 0.994% * 17.3063% (0.68 0.02 0.02) = 1.214% kept HB3 MET 46 - HN SER 27 13.40 +/- 0.76 1.219% * 7.1307% (0.28 0.02 0.02) = 0.614% kept HB VAL 82 - HN SER 27 18.57 +/- 1.19 0.180% * 11.2205% (0.44 0.02 0.02) = 0.142% HB2 LYS+ 58 - HN SER 27 16.43 +/- 1.42 0.404% * 4.8225% (0.19 0.02 0.02) = 0.138% HG3 PRO 17 - HN SER 27 20.59 +/- 1.38 0.100% * 10.5202% (0.42 0.02 0.02) = 0.074% Distance limit 5.15 A violated in 18 structures by 1.23 A, eliminated. Peak unassigned. Peak 485 (8.31, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 6.01, residual support = 42.3: T HN LEU 28 - HN SER 27 4.44 +/- 0.10 99.902% * 99.5935% (0.47 10.00 6.01 42.27) = 100.000% kept HN VAL 39 - HN SER 27 14.68 +/- 0.44 0.079% * 0.1108% (0.52 1.00 0.02 0.02) = 0.000% HN MET 102 - HN SER 27 26.69 +/- 6.30 0.005% * 0.1338% (0.63 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN SER 27 22.40 +/- 0.93 0.006% * 0.0763% (0.36 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN SER 27 23.47 +/- 1.07 0.005% * 0.0362% (0.17 1.00 0.02 0.02) = 0.000% HN SER 103 - HN SER 27 28.56 +/- 6.60 0.003% * 0.0495% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 486 (8.86, 8.86, 121.01 ppm): 1 diagonal assignment: HN MET 18 - HN MET 18 (0.90) kept Peak 487 (2.02, 8.86, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.786, support = 3.85, residual support = 35.3: O QB MET 18 - HN MET 18 2.40 +/- 0.12 60.290% * 86.2887% (0.82 10.0 3.73 35.01) = 91.060% kept HB ILE 9 - HN MET 18 3.16 +/- 1.37 39.496% * 12.9314% (0.48 1.0 5.11 37.98) = 8.940% kept HB ILE 79 - HN MET 18 7.90 +/- 0.92 0.082% * 0.0943% (0.89 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 18 6.89 +/- 0.20 0.110% * 0.0268% (0.25 1.0 0.02 44.36) = 0.000% HG3 MET 46 - HN MET 18 11.00 +/- 1.32 0.008% * 0.0735% (0.70 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 18 11.77 +/- 0.92 0.004% * 0.0661% (0.62 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN MET 18 20.73 +/- 6.25 0.002% * 0.0943% (0.89 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 18 12.66 +/- 1.17 0.003% * 0.0468% (0.44 1.0 0.02 0.02) = 0.000% QG MET 96 - HN MET 18 19.27 +/- 4.98 0.001% * 0.0661% (0.62 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 18 16.74 +/- 2.61 0.001% * 0.0888% (0.84 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN MET 18 21.55 +/- 5.68 0.001% * 0.0735% (0.70 1.0 0.02 0.02) = 0.000% QG MET 102 - HN MET 18 25.32 +/- 7.65 0.001% * 0.0396% (0.37 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 18 15.30 +/- 0.70 0.001% * 0.0190% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN MET 18 56.22 +/-13.00 0.000% * 0.0910% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.65, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.554, support = 3.77, residual support = 13.8: O HA PRO 17 - HN MET 18 2.33 +/- 0.04 79.256% * 67.4572% (0.59 10.0 3.73 11.20) = 88.908% kept O HA MET 18 - HN MET 18 2.91 +/- 0.01 20.723% * 32.1847% (0.28 10.0 4.06 35.01) = 11.092% kept HA ASP- 15 - HN MET 18 9.48 +/- 0.42 0.018% * 0.0508% (0.44 1.0 0.02 0.02) = 0.000% HA ARG+ 47 - HN MET 18 13.80 +/- 1.16 0.002% * 0.1006% (0.88 1.0 0.02 0.02) = 0.000% HA LEU 61 - HN MET 18 16.92 +/- 1.31 0.001% * 0.1034% (0.90 1.0 0.02 0.02) = 0.000% HA SER 67 - HN MET 18 18.12 +/- 1.08 0.000% * 0.1034% (0.90 1.0 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 489 (2.57, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 3.73, residual support = 35.0: QG MET 18 - HN MET 18 3.71 +/- 0.27 98.991% * 98.7287% (0.70 3.73 35.01) = 99.999% kept HB3 HIS 80 - HN MET 18 8.54 +/- 1.10 0.906% * 0.1068% (0.14 0.02 0.02) = 0.001% HB3 TYR 5 - HN MET 18 13.11 +/- 0.57 0.055% * 0.2137% (0.28 0.02 0.02) = 0.000% HB3 ASP- 44 - HN MET 18 16.79 +/- 1.24 0.014% * 0.5291% (0.70 0.02 0.02) = 0.000% HB2 ASP- 90 - HN MET 18 19.83 +/- 4.18 0.012% * 0.2846% (0.37 0.02 0.02) = 0.000% HB3 ASP- 93 - HN MET 18 19.20 +/- 4.38 0.022% * 0.1370% (0.18 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 490 (1.82, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.812, support = 0.02, residual support = 0.02: HG LEU 35 - HN MET 18 7.64 +/- 1.65 47.597% * 23.4649% (0.82 0.02 0.02) = 48.530% kept HB2 LEU 35 - HN MET 18 7.66 +/- 1.03 42.547% * 23.4649% (0.82 0.02 0.02) = 43.381% kept HB3 MET 46 - HN MET 18 11.14 +/- 1.17 5.384% * 25.9327% (0.90 0.02 0.02) = 6.067% kept HB2 LEU 50 - HN MET 18 13.24 +/- 1.20 2.739% * 9.8197% (0.34 0.02 0.02) = 1.169% kept HG2 LYS+ 32 - HN MET 18 13.57 +/- 1.04 1.435% * 12.7355% (0.44 0.02 0.02) = 0.794% kept QB GLU- 3 - HN MET 18 18.17 +/- 0.45 0.298% * 4.5822% (0.16 0.02 0.02) = 0.059% Distance limit 4.23 A violated in 20 structures by 2.27 A, eliminated. Peak unassigned. Peak 491 (1.03, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 6.63, residual support = 20.0: QG2 THR 10 - HN MET 18 6.26 +/- 1.36 49.345% * 99.3992% (0.91 6.63 19.97) = 99.920% kept QG1 VAL 38 - HN MET 18 6.90 +/- 1.03 36.063% * 0.0835% (0.25 0.02 0.02) = 0.061% QG1 VAL 43 - HN MET 18 7.93 +/- 0.86 13.147% * 0.0594% (0.18 0.02 0.02) = 0.016% QG2 THR 62 - HN MET 18 15.78 +/- 2.57 0.256% * 0.2181% (0.66 0.02 0.02) = 0.001% HB3 LEU 50 - HN MET 18 13.36 +/- 0.93 0.794% * 0.0526% (0.16 0.02 0.02) = 0.001% QD2 LEU 71 - HN MET 18 15.08 +/- 1.19 0.368% * 0.0526% (0.16 0.02 0.02) = 0.000% QG2 THR 106 - HN MET 18 32.25 +/- 9.12 0.026% * 0.1346% (0.41 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 14 structures by 1.92 A, kept. Peak 492 (5.02, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.416, support = 2.16, residual support = 3.13: HA GLU- 8 - HN MET 18 3.99 +/- 0.56 93.358% * 11.0672% (0.20 1.56 0.99) = 63.627% kept HA PHE 16 - HN MET 18 6.43 +/- 0.04 6.642% * 88.9328% (0.79 3.21 6.87) = 36.373% kept Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 493 (9.12, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.515, support = 5.61, residual support = 38.0: T HN ILE 9 - HN MET 18 2.58 +/- 0.53 99.988% * 98.6681% (0.52 10.00 5.61 37.98) = 100.000% kept T HN ILE 48 - HN MET 18 13.30 +/- 1.11 0.012% * 1.3319% (0.70 10.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 494 (0.85, 8.86, 121.01 ppm): 12 chemical-shift based assignments, quality = 0.873, support = 5.36, residual support = 36.5: QG2 ILE 9 - HN MET 18 3.96 +/- 0.91 49.074% * 33.6509% (0.88 5.32 37.98) = 51.040% kept QD1 ILE 9 - HN MET 18 3.96 +/- 0.60 39.224% * 33.8199% (0.91 5.17 37.98) = 41.000% kept QG2 THR 10 - HN MET 18 6.26 +/- 1.36 8.125% * 31.6532% (0.66 6.63 19.97) = 7.949% kept QG2 VAL 39 - HN MET 18 7.53 +/- 1.28 1.258% * 0.1240% (0.86 0.02 0.02) = 0.005% QG2 ILE 79 - HN MET 18 7.07 +/- 0.61 1.511% * 0.0952% (0.66 0.02 0.02) = 0.004% QD2 LEU 37 - HN MET 18 9.87 +/- 1.41 0.191% * 0.1137% (0.79 0.02 0.02) = 0.001% QD1 LEU 7 - HN MET 18 8.70 +/- 0.50 0.394% * 0.0447% (0.31 0.02 0.02) = 0.001% QD1 LEU 68 - HN MET 18 10.97 +/- 0.68 0.109% * 0.1211% (0.84 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 18 12.07 +/- 0.71 0.064% * 0.0742% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HN MET 18 12.94 +/- 1.04 0.030% * 0.1002% (0.70 0.02 0.02) = 0.000% QG1 VAL 84 - HN MET 18 14.53 +/- 0.96 0.015% * 0.1285% (0.89 0.02 0.02) = 0.000% HG LEU 71 - HN MET 18 17.91 +/- 1.15 0.005% * 0.0742% (0.52 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 495 (4.83, 8.86, 121.01 ppm): 5 chemical-shift based assignments, quality = 0.627, support = 2.62, residual support = 19.8: HA THR 10 - HN MET 18 5.76 +/- 1.71 85.586% * 87.8097% (0.62 2.64 19.97) = 99.202% kept HA ASN 12 - HN MET 18 10.11 +/- 0.96 5.016% * 11.4531% (0.91 0.24 0.02) = 0.758% kept HA ILE 79 - HN MET 18 9.29 +/- 0.91 8.276% * 0.3302% (0.31 0.02 0.02) = 0.036% HA GLN 49 - HN MET 18 12.97 +/- 1.06 1.015% * 0.2155% (0.20 0.02 0.02) = 0.003% HA ASP- 54 - HN MET 18 19.49 +/- 2.58 0.106% * 0.1916% (0.18 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 14 structures by 1.28 A, kept. Peak 498 (1.49, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.66, support = 3.18, residual support = 38.0: HG12 ILE 9 - HN MET 18 4.58 +/- 0.79 96.828% * 96.5467% (0.66 3.19 37.98) = 99.986% kept HG12 ILE 79 - HN MET 18 10.15 +/- 0.78 1.824% * 0.2321% (0.25 0.02 0.02) = 0.005% HB2 LYS+ 21 - HN MET 18 11.64 +/- 0.36 0.527% * 0.6684% (0.73 0.02 0.02) = 0.004% HB3 ARG+ 47 - HN MET 18 13.47 +/- 1.46 0.293% * 0.7487% (0.82 0.02 0.02) = 0.002% QG LYS+ 33 - HN MET 18 14.18 +/- 0.91 0.150% * 0.8056% (0.88 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN MET 18 15.31 +/- 0.88 0.122% * 0.7664% (0.84 0.02 0.02) = 0.001% QD LYS+ 32 - HN MET 18 13.11 +/- 1.05 0.255% * 0.2321% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 499 (2.30, 8.86, 121.01 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 0.02, residual support = 0.02: HG2 GLN 56 - HN MET 18 20.33 +/- 2.16 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 14.83 A, eliminated. Peak unassigned. Peak 500 (2.48, 8.25, 120.77 ppm): 5 chemical-shift based assignments, quality = 0.796, support = 3.28, residual support = 30.5: O HB3 ASP- 90 - HN ASP- 90 2.96 +/- 0.40 99.554% * 99.7497% (0.80 10.0 3.28 30.53) = 100.000% kept QB ASP- 15 - HN ASP- 90 15.17 +/- 5.19 0.080% * 0.1090% (0.87 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 90 8.95 +/- 1.91 0.364% * 0.0172% (0.14 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 90 27.25 +/- 3.52 0.000% * 0.1090% (0.87 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 90 20.62 +/- 3.90 0.002% * 0.0151% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 501 (8.25, 8.25, 120.77 ppm): 1 diagonal assignment: HN ASP- 90 - HN ASP- 90 (0.89) kept Peak 503 (4.50, 8.25, 120.77 ppm): 10 chemical-shift based assignments, quality = 0.856, support = 3.78, residual support = 30.5: O HA ASP- 90 - HN ASP- 90 2.65 +/- 0.29 94.745% * 99.4256% (0.86 10.0 3.78 30.53) = 99.997% kept HA ALA 13 - HN ASP- 90 11.46 +/- 4.54 4.922% * 0.0583% (0.50 1.0 0.02 0.02) = 0.003% HA ASP- 93 - HN ASP- 90 9.81 +/- 1.31 0.071% * 0.0861% (0.74 1.0 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 90 14.19 +/- 3.89 0.076% * 0.0708% (0.61 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 90 14.65 +/- 3.10 0.139% * 0.0286% (0.25 1.0 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 90 14.36 +/- 4.82 0.028% * 0.1028% (0.89 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 90 15.45 +/- 2.75 0.009% * 0.0951% (0.82 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 90 17.15 +/- 4.76 0.004% * 0.0894% (0.77 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 90 14.30 +/- 1.76 0.006% * 0.0229% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 90 28.17 +/- 1.63 0.000% * 0.0204% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.19, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.398, support = 3.44, residual support = 16.0: O HA GLU- 89 - HN ASP- 90 2.90 +/- 0.45 92.174% * 98.8334% (0.40 10.0 3.44 16.04) = 99.994% kept HA VAL 84 - HN ASP- 90 7.12 +/- 2.43 6.044% * 0.0491% (0.20 1.0 0.02 0.02) = 0.003% HA THR 85 - HN ASP- 90 7.83 +/- 2.36 1.138% * 0.2200% (0.89 1.0 0.02 0.02) = 0.003% HA LYS+ 92 - HN ASP- 90 7.22 +/- 0.92 0.570% * 0.0680% (0.27 1.0 0.02 0.02) = 0.000% HB THR 14 - HN ASP- 90 15.08 +/- 4.16 0.040% * 0.0827% (0.33 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 90 18.93 +/- 3.00 0.017% * 0.0988% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 90 19.51 +/- 5.73 0.011% * 0.0680% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 90 18.43 +/- 4.18 0.005% * 0.0613% (0.25 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 90 27.62 +/- 2.35 0.000% * 0.1912% (0.77 1.0 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 90 34.09 +/- 1.76 0.000% * 0.1841% (0.74 1.0 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 90 35.89 +/- 2.07 0.000% * 0.0680% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 90 63.10 +/-12.65 0.000% * 0.0752% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 505 (4.73, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.311, support = 0.02, residual support = 0.02: HA ASP- 52 - HN ASP- 90 24.69 +/- 2.88 24.620% * 77.3235% (0.47 0.02 0.02) = 52.690% kept HA ASP- 63 - HN ASP- 90 19.53 +/- 4.28 75.380% * 22.6765% (0.14 0.02 0.02) = 47.310% kept Distance limit 4.97 A violated in 20 structures by 13.38 A, eliminated. Peak unassigned. Peak 507 (8.49, 8.25, 120.77 ppm): 4 chemical-shift based assignments, quality = 0.274, support = 4.58, residual support = 16.0: T HN GLU- 89 - HN ASP- 90 3.04 +/- 0.81 99.874% * 99.1540% (0.27 10.00 4.58 16.04) = 100.000% kept HN ASN 12 - HN ASP- 90 12.70 +/- 3.96 0.104% * 0.2455% (0.68 1.00 0.02 0.02) = 0.000% HN GLU- 60 - HN ASP- 90 17.88 +/- 3.96 0.021% * 0.3039% (0.84 1.00 0.02 0.02) = 0.000% HN LEU 68 - HN ASP- 90 24.68 +/- 1.91 0.001% * 0.2966% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.18, 8.25, 120.77 ppm): 11 chemical-shift based assignments, quality = 0.678, support = 3.44, residual support = 16.0: QG GLU- 89 - HN ASP- 90 4.29 +/- 0.39 99.586% * 94.4948% (0.68 3.44 16.04) = 99.998% kept QG GLU- 98 - HN ASP- 90 16.51 +/- 3.94 0.148% * 0.7047% (0.87 0.02 0.02) = 0.001% HB ILE 48 - HN ASP- 90 15.60 +/- 2.48 0.083% * 0.4938% (0.61 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 90 20.79 +/- 5.47 0.059% * 0.6800% (0.84 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 90 16.25 +/- 1.81 0.046% * 0.6447% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 90 17.59 +/- 2.46 0.061% * 0.1423% (0.18 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 90 24.17 +/- 3.86 0.006% * 0.6236% (0.77 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 90 23.16 +/- 2.07 0.005% * 0.5494% (0.68 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 90 24.45 +/- 1.87 0.003% * 0.6236% (0.77 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 90 25.11 +/- 1.55 0.003% * 0.5494% (0.68 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 90 32.26 +/- 1.98 0.001% * 0.4938% (0.61 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 509 (7.20, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.333, support = 3.73, residual support = 21.3: QD PHE 91 - HN ASP- 90 4.59 +/- 0.91 100.000% * 98.6984% (0.33 3.73 21.25) = 100.000% kept HD1 TRP 117 - HN ASP- 90 60.57 +/-12.64 0.000% * 1.3016% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 510 (2.02, 7.84, 121.02 ppm): 14 chemical-shift based assignments, quality = 0.457, support = 3.25, residual support = 36.4: O HB VAL 97 - HN VAL 97 3.08 +/- 0.46 67.297% * 92.2453% (0.46 10.0 3.31 37.47) = 96.714% kept QG MET 96 - HN VAL 97 3.66 +/- 0.63 32.137% * 6.5619% (0.40 1.0 1.63 4.70) = 3.285% kept QB LYS+ 99 - HN VAL 97 7.28 +/- 0.69 0.496% * 0.1316% (0.66 1.0 0.02 1.10) = 0.001% QB MET 18 - HN VAL 97 19.34 +/- 4.83 0.013% * 0.1142% (0.57 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 97 25.00 +/- 7.15 0.026% * 0.0535% (0.27 1.0 0.02 0.02) = 0.000% QG MET 102 - HN VAL 97 14.49 +/- 1.75 0.009% * 0.0750% (0.37 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN VAL 97 17.68 +/- 3.97 0.005% * 0.1237% (0.62 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN VAL 97 20.76 +/- 6.66 0.003% * 0.1398% (0.70 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 97 20.34 +/- 4.37 0.005% * 0.0922% (0.46 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 97 21.40 +/- 4.10 0.002% * 0.1316% (0.66 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 97 20.20 +/- 4.85 0.002% * 0.1142% (0.57 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 97 20.98 +/- 3.78 0.002% * 0.0535% (0.27 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 97 21.63 +/- 6.48 0.003% * 0.0396% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 97 47.47 +/- 4.96 0.000% * 0.1237% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 511 (0.89, 7.84, 121.02 ppm): 8 chemical-shift based assignments, quality = 0.266, support = 3.43, residual support = 37.5: QG1 VAL 97 - HN VAL 97 2.58 +/- 0.43 99.969% * 94.0278% (0.27 3.43 37.47) = 100.000% kept QG2 VAL 38 - HN VAL 97 17.35 +/- 3.67 0.009% * 1.4606% (0.71 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 97 15.62 +/- 3.20 0.007% * 1.2225% (0.59 0.02 0.02) = 0.000% QG1 VAL 39 - HN VAL 97 15.49 +/- 3.01 0.007% * 0.5482% (0.27 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 97 18.62 +/- 4.34 0.003% * 0.5482% (0.27 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 97 19.22 +/- 4.02 0.002% * 0.6005% (0.29 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 97 20.20 +/- 4.13 0.001% * 0.3252% (0.16 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 97 39.40 +/- 4.28 0.000% * 1.2670% (0.62 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 512 (7.85, 7.84, 121.02 ppm): 1 diagonal assignment: HN VAL 97 - HN VAL 97 (0.70) kept Peak 513 (4.46, 7.84, 121.02 ppm): 5 chemical-shift based assignments, quality = 0.523, support = 0.02, residual support = 0.02: HA ASP- 44 - HN VAL 97 16.23 +/- 6.29 32.618% * 30.8508% (0.57 0.02 0.02) = 41.869% kept HA MET 102 - HN VAL 97 15.31 +/- 1.76 27.704% * 33.4203% (0.62 0.02 0.02) = 38.523% kept HA ALA 13 - HN VAL 97 20.06 +/- 5.03 18.186% * 15.8393% (0.29 0.02 0.02) = 11.986% kept HA THR 62 - HN VAL 97 19.98 +/- 8.15 15.522% * 6.7474% (0.12 0.02 0.02) = 4.358% kept HA TYR 77 - HN VAL 97 26.30 +/- 5.59 5.970% * 13.1422% (0.24 0.02 0.02) = 3.264% kept Distance limit 3.56 A violated in 20 structures by 7.72 A, eliminated. Peak unassigned. Peak 515 (8.40, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.697, support = 3.17, residual support = 16.9: T HN GLU- 98 - HN VAL 97 4.37 +/- 0.29 74.560% * 96.2251% (0.70 10.00 3.18 17.10) = 98.760% kept HN SER 95 - HN VAL 97 5.53 +/- 0.93 25.388% * 3.5476% (0.22 1.00 2.37 1.17) = 1.240% kept HN ALA 13 - HN VAL 97 19.51 +/- 4.31 0.031% * 0.0270% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 50 - HN VAL 97 22.34 +/- 4.15 0.007% * 0.0589% (0.43 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN VAL 97 19.73 +/- 1.95 0.012% * 0.0131% (0.10 1.00 0.02 0.02) = 0.000% HN VAL 4 - HN VAL 97 28.72 +/- 6.01 0.002% * 0.0364% (0.27 1.00 0.02 0.02) = 0.000% HN ARG+ 110 - HN VAL 97 36.71 +/- 3.42 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 516 (4.00, 7.84, 121.02 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 3.31, residual support = 37.5: O HA VAL 97 - HN VAL 97 2.75 +/- 0.23 100.000% * 99.8306% (0.68 10.0 3.31 37.47) = 100.000% kept HA1 GLY 53 - HN VAL 97 29.57 +/- 5.89 0.000% * 0.1025% (0.70 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN VAL 97 47.70 +/- 4.87 0.000% * 0.0669% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 519 (4.36, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.417, support = 0.02, residual support = 0.02: HA ALA 65 - HN VAL 97 20.06 +/-10.43 26.830% * 13.2067% (0.46 0.02 0.02) = 36.806% kept HA ASN 29 - HN VAL 97 17.58 +/- 7.69 26.995% * 5.6762% (0.20 0.02 0.02) = 15.916% kept HA LYS+ 58 - HN VAL 97 25.84 +/- 5.18 10.270% * 14.0234% (0.49 0.02 0.02) = 14.960% kept HA VAL 4 - HN VAL 97 26.48 +/- 5.68 5.531% * 19.7021% (0.68 0.02 0.02) = 11.318% kept HA ASP- 30 - HN VAL 97 18.72 +/- 7.53 15.630% * 5.6762% (0.20 0.02 0.02) = 9.215% kept HB2 SER 67 - HN VAL 97 24.47 +/- 7.70 2.776% * 18.3090% (0.64 0.02 0.02) = 5.280% kept HA LYS+ 66 - HN VAL 97 22.02 +/- 9.00 5.411% * 4.5451% (0.16 0.02 0.02) = 2.555% kept HA ARG+ 110 - HN VAL 97 37.43 +/- 3.90 1.763% * 10.7409% (0.37 0.02 0.02) = 1.967% kept HA LYS+ 69 - HN VAL 97 26.38 +/- 6.43 2.784% * 3.5753% (0.12 0.02 0.02) = 1.034% kept HA ASP- 70 - HN VAL 97 26.46 +/- 7.48 2.009% * 4.5451% (0.16 0.02 0.02) = 0.949% kept Distance limit 5.50 A violated in 18 structures by 7.88 A, eliminated. Peak unassigned. Peak 520 (8.17, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.616, support = 3.16, residual support = 4.63: HN MET 96 - HN VAL 97 3.25 +/- 0.59 96.357% * 61.6918% (0.62 3.19 4.70) = 97.974% kept HN LYS+ 99 - HN VAL 97 6.17 +/- 0.52 3.411% * 36.0259% (0.66 1.75 1.10) = 2.026% kept HN GLY 86 - HN VAL 97 17.82 +/- 4.67 0.087% * 0.2522% (0.40 0.02 0.02) = 0.000% HN GLY 64 - HN VAL 97 19.87 +/- 9.00 0.074% * 0.2522% (0.40 0.02 0.02) = 0.000% HN GLY 87 - HN VAL 97 17.98 +/- 4.38 0.048% * 0.2702% (0.43 0.02 0.02) = 0.000% HN LEU 31 - HN VAL 97 19.44 +/- 6.56 0.021% * 0.2344% (0.37 0.02 0.02) = 0.000% HN TYR 107 - HN VAL 97 29.11 +/- 2.60 0.000% * 0.3568% (0.57 0.02 0.02) = 0.000% HN GLY 108 - HN VAL 97 31.46 +/- 3.13 0.000% * 0.4113% (0.66 0.02 0.02) = 0.000% HN SER 113 - HN VAL 97 43.78 +/- 4.29 0.000% * 0.2882% (0.46 0.02 0.02) = 0.000% HN ALA 116 - HN VAL 97 52.31 +/- 5.75 0.000% * 0.2169% (0.35 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.75, 7.84, 121.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 523 (4.29, 7.84, 121.02 ppm): 8 chemical-shift based assignments, quality = 0.14, support = 0.987, residual support = 1.17: HA SER 95 - HN VAL 97 5.08 +/- 0.98 97.628% * 69.3540% (0.14 0.99 1.17) = 99.779% kept HB2 SER 27 - HN VAL 97 20.04 +/- 9.28 1.930% * 7.0247% (0.70 0.02 0.02) = 0.200% HB THR 62 - HN VAL 97 20.78 +/- 7.76 0.274% * 3.1775% (0.32 0.02 0.02) = 0.013% HA VAL 82 - HN VAL 97 18.69 +/- 3.26 0.091% * 4.2988% (0.43 0.02 0.02) = 0.006% HA LEU 35 - HN VAL 97 19.59 +/- 3.51 0.057% * 2.1875% (0.22 0.02 0.02) = 0.002% HA ASP- 55 - HN VAL 97 27.84 +/- 6.40 0.017% * 1.5779% (0.16 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 97 35.03 +/- 3.26 0.001% * 6.7044% (0.67 0.02 0.02) = 0.000% HA THR 111 - HN VAL 97 40.48 +/- 3.98 0.001% * 5.6752% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.21 A, kept. Not enough quality. Peak unassigned. Peak 526 (8.00, 8.00, 120.83 ppm): 1 diagonal assignment: HN LYS+ 109 - HN LYS+ 109 (0.37) kept Peak 527 (4.78, 8.00, 120.83 ppm): 1 chemical-shift based assignment, quality = 0.0739, support = 0.02, residual support = 0.02: HA GLN 49 - HN LYS+ 109 44.07 +/-10.78 100.000% *100.0000% (0.07 0.02 0.02) = 100.000% kept Distance limit 4.10 A violated in 20 structures by 39.97 A, eliminated. Peak unassigned. Peak 528 (1.36, 8.00, 120.83 ppm): 11 chemical-shift based assignments, quality = 0.429, support = 2.31, residual support = 6.87: QG LYS+ 109 - HN LYS+ 109 3.19 +/- 1.03 99.944% * 94.9727% (0.43 2.31 6.87) = 100.000% kept HB3 LYS+ 58 - HN LYS+ 109 46.50 +/-12.89 0.051% * 0.6514% (0.34 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 109 44.07 +/-11.53 0.001% * 0.9149% (0.48 0.02 0.02) = 0.000% HG LEU 28 - HN LYS+ 109 42.48 +/- 8.73 0.001% * 0.7008% (0.37 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 109 42.86 +/- 8.90 0.001% * 0.5191% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 109 43.09 +/- 9.48 0.000% * 0.8224% (0.43 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 109 34.39 +/- 8.34 0.001% * 0.2363% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 109 42.02 +/-10.55 0.000% * 0.5191% (0.27 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 109 29.89 +/- 4.15 0.000% * 0.2550% (0.13 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 109 40.13 +/- 8.85 0.000% * 0.2041% (0.11 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 109 33.46 +/- 3.41 0.000% * 0.2041% (0.11 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.27, 8.00, 120.83 ppm): 8 chemical-shift based assignments, quality = 0.29, support = 2.76, residual support = 6.87: O HA LYS+ 109 - HN LYS+ 109 2.93 +/- 0.00 99.856% * 99.3519% (0.29 10.0 2.76 6.87) = 100.000% kept HA THR 111 - HN LYS+ 109 8.79 +/- 0.26 0.141% * 0.1312% (0.38 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN LYS+ 109 45.43 +/-10.71 0.003% * 0.0797% (0.23 1.0 0.02 0.02) = 0.000% HB THR 62 - HN LYS+ 109 44.50 +/- 8.65 0.000% * 0.1634% (0.48 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN LYS+ 109 40.04 +/- 9.24 0.000% * 0.1606% (0.47 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN LYS+ 109 41.72 +/- 9.03 0.000% * 0.0559% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN LYS+ 109 37.94 +/- 4.93 0.000% * 0.0287% (0.08 1.0 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 109 42.44 +/- 9.58 0.000% * 0.0287% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.40, 8.00, 120.83 ppm): 6 chemical-shift based assignments, quality = 0.475, support = 1.6, residual support = 4.2: T HN ARG+ 110 - HN LYS+ 109 4.36 +/- 0.00 99.987% * 98.8249% (0.47 10.00 1.60 4.20) = 100.000% kept T HN LEU 50 - HN LYS+ 109 44.87 +/-11.54 0.010% * 0.6064% (0.23 10.00 0.02 0.02) = 0.000% T HN VAL 4 - HN LYS+ 109 46.65 +/-11.81 0.001% * 0.3464% (0.13 10.00 0.02 0.02) = 0.000% HN GLU- 98 - HN LYS+ 109 30.50 +/- 2.55 0.001% * 0.1243% (0.48 1.00 0.02 0.02) = 0.000% HN ALA 13 - HN LYS+ 109 40.54 +/-11.50 0.001% * 0.0468% (0.18 1.00 0.02 0.02) = 0.000% HN SER 95 - HN LYS+ 109 37.11 +/- 4.57 0.000% * 0.0512% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.00, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.156, support = 4.09, residual support = 84.9: O HB3 PHE 91 - HN PHE 91 3.07 +/- 0.52 91.266% * 75.6756% (0.15 10.0 4.13 86.09) = 98.657% kept HB2 ASP- 52 - HN ASP- 54 5.39 +/- 0.47 4.266% * 21.8316% (0.51 1.0 1.72 0.02) = 1.330% kept HD3 ARG+ 47 - HN PHE 91 11.09 +/- 5.10 2.250% * 0.2975% (0.59 1.0 0.02 0.02) = 0.010% HE2 LYS+ 58 - HN ASP- 54 7.03 +/- 1.44 1.987% * 0.0998% (0.20 1.0 0.02 0.02) = 0.003% HE2 LYS+ 58 - HN LEU 71 10.29 +/- 1.61 0.130% * 0.0418% (0.08 1.0 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LEU 71 11.75 +/- 1.18 0.051% * 0.1062% (0.21 1.0 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN PHE 91 14.62 +/- 2.54 0.020% * 0.1718% (0.34 1.0 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 54 17.32 +/- 1.64 0.005% * 0.2869% (0.57 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HN PHE 91 21.37 +/- 4.77 0.004% * 0.2802% (0.56 1.0 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN LEU 71 16.19 +/- 1.47 0.006% * 0.1200% (0.24 1.0 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN LEU 71 14.69 +/- 0.91 0.010% * 0.0693% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 52 - HN PHE 91 24.20 +/- 3.22 0.001% * 0.2633% (0.53 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 54 34.32 +/- 8.01 0.001% * 0.2702% (0.54 1.0 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 54 22.41 +/- 1.14 0.001% * 0.1657% (0.33 1.0 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN PHE 91 24.25 +/- 4.02 0.001% * 0.1035% (0.21 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN ASP- 54 24.87 +/- 4.10 0.001% * 0.0730% (0.15 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 71 28.85 +/- 6.42 0.000% * 0.1131% (0.23 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN LEU 71 23.15 +/- 4.08 0.001% * 0.0305% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.51, 8.07, 120.60 ppm): 36 chemical-shift based assignments, quality = 0.344, support = 3.76, residual support = 37.1: O HA ASP- 90 - HN PHE 91 3.01 +/- 0.48 45.348% * 76.2733% (0.42 10.0 3.51 21.25) = 75.504% kept O HA PHE 91 - HN PHE 91 2.91 +/- 0.03 51.062% * 21.9744% (0.12 10.0 4.56 86.09) = 24.494% kept HA ALA 13 - HN PHE 91 12.83 +/- 4.45 3.139% * 0.0277% (0.15 1.0 0.02 0.02) = 0.002% HA ASP- 93 - HN PHE 91 7.42 +/- 0.65 0.218% * 0.1110% (0.61 1.0 0.02 0.15) = 0.001% HA MET 96 - HN PHE 91 13.32 +/- 2.47 0.028% * 0.1088% (0.59 1.0 0.02 0.59) = 0.000% HA THR 14 - HN PHE 91 15.44 +/- 4.91 0.028% * 0.0963% (0.53 1.0 0.02 0.02) = 0.000% HA SER 45 - HN PHE 91 10.79 +/- 3.74 0.078% * 0.0247% (0.13 1.0 0.02 0.02) = 0.000% HB THR 11 - HN PHE 91 14.94 +/- 3.80 0.016% * 0.1072% (0.59 1.0 0.02 0.02) = 0.000% HA THR 41 - HN PHE 91 15.24 +/- 3.17 0.013% * 0.0673% (0.37 1.0 0.02 0.02) = 0.000% HA THR 62 - HN PHE 91 16.25 +/- 6.34 0.014% * 0.0584% (0.32 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN LEU 71 10.14 +/- 0.23 0.029% * 0.0218% (0.12 1.0 0.02 0.02) = 0.000% HA THR 62 - HN LEU 71 11.54 +/- 1.29 0.018% * 0.0236% (0.13 1.0 0.02 2.59) = 0.000% HB THR 11 - HN ASP- 54 18.75 +/- 2.84 0.001% * 0.1033% (0.56 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 54 19.23 +/- 1.49 0.001% * 0.0563% (0.31 1.0 0.02 0.02) = 0.000% HA MET 96 - HN LEU 71 24.24 +/- 7.10 0.001% * 0.0439% (0.24 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 71 22.87 +/- 5.99 0.001% * 0.0448% (0.24 1.0 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 54 23.18 +/- 2.42 0.000% * 0.0929% (0.51 1.0 0.02 0.02) = 0.000% HB THR 11 - HN LEU 71 20.17 +/- 1.22 0.001% * 0.0432% (0.24 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN ASP- 54 26.22 +/- 4.56 0.000% * 0.1071% (0.58 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 54 20.81 +/- 0.79 0.000% * 0.0521% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 71 16.90 +/- 0.60 0.001% * 0.0112% (0.06 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 54 22.91 +/- 2.98 0.000% * 0.0267% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 54 20.81 +/- 1.26 0.000% * 0.0267% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 54 26.10 +/- 3.88 0.000% * 0.0736% (0.40 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 54 29.44 +/- 5.07 0.000% * 0.1050% (0.57 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LEU 71 18.73 +/- 1.07 0.001% * 0.0100% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN PHE 91 24.11 +/- 3.12 0.000% * 0.0277% (0.15 1.0 0.02 0.02) = 0.000% HA THR 14 - HN LEU 71 24.69 +/- 0.86 0.000% * 0.0389% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LEU 71 25.54 +/- 3.20 0.000% * 0.0308% (0.17 1.0 0.02 0.02) = 0.000% HA THR 41 - HN LEU 71 24.19 +/- 1.15 0.000% * 0.0272% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN PHE 91 27.50 +/- 2.03 0.000% * 0.0540% (0.30 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 54 28.74 +/- 1.27 0.000% * 0.0649% (0.35 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 54 24.41 +/- 0.74 0.000% * 0.0238% (0.13 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 54 25.91 +/- 3.59 0.000% * 0.0212% (0.12 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 71 24.33 +/- 3.82 0.000% * 0.0089% (0.05 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN LEU 71 24.22 +/- 1.63 0.000% * 0.0112% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 533 (8.06, 8.07, 120.60 ppm): 3 diagonal assignments: HN PHE 91 - HN PHE 91 (0.57) kept HN ASP- 54 - HN ASP- 54 (0.33) kept HN LEU 71 - HN LEU 71 (0.03) kept Peak 534 (2.48, 8.07, 120.60 ppm): 15 chemical-shift based assignments, quality = 0.419, support = 4.52, residual support = 41.0: O HB3 ASP- 54 - HN ASP- 54 3.35 +/- 0.25 66.858% * 85.7109% (0.42 10.0 4.57 42.48) = 92.882% kept HB3 ASP- 90 - HN PHE 91 3.92 +/- 0.70 32.279% * 13.6038% (0.34 1.0 3.93 21.25) = 7.117% kept QB ASP- 15 - HN PHE 91 15.98 +/- 5.74 0.384% * 0.1130% (0.56 1.0 0.02 0.02) = 0.001% HB3 ASP- 63 - HN LEU 71 8.19 +/- 0.95 0.426% * 0.0185% (0.09 1.0 0.02 7.43) = 0.000% HB3 ASP- 30 - HN LEU 71 12.12 +/- 0.94 0.036% * 0.0152% (0.08 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 20.81 +/- 3.16 0.003% * 0.1090% (0.54 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HN PHE 91 19.64 +/- 5.37 0.005% * 0.0459% (0.23 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 17.94 +/- 1.95 0.004% * 0.0359% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 54 19.19 +/- 1.37 0.002% * 0.0443% (0.22 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HN PHE 91 21.76 +/- 2.73 0.001% * 0.0378% (0.19 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN PHE 91 27.40 +/- 4.11 0.000% * 0.0889% (0.44 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 24.03 +/- 1.03 0.001% * 0.0456% (0.23 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 26.22 +/- 3.85 0.000% * 0.0668% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ASP- 54 24.84 +/- 0.87 0.000% * 0.0364% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 25.72 +/- 3.10 0.000% * 0.0280% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 535 (7.20, 8.07, 120.60 ppm): 9 chemical-shift based assignments, quality = 0.319, support = 5.07, residual support = 86.1: QD PHE 91 - HN PHE 91 2.73 +/- 0.60 99.997% * 97.5239% (0.32 5.07 86.09) = 100.000% kept QD PHE 91 - HN ASP- 54 22.01 +/- 3.90 0.001% * 0.3709% (0.31 0.02 0.02) = 0.000% QD PHE 91 - HN LEU 71 20.28 +/- 3.94 0.002% * 0.1552% (0.13 0.02 0.02) = 0.000% HD1 TRP 117 - HN ASP- 54 71.45 +/-16.48 0.000% * 0.6987% (0.58 0.02 0.02) = 0.000% HD1 TRP 117 - HN PHE 91 60.43 +/-11.34 0.000% * 0.7246% (0.60 0.02 0.02) = 0.000% HD1 TRP 117 - HN LEU 71 68.35 +/-11.72 0.000% * 0.2924% (0.24 0.02 0.02) = 0.000% HH2 TRP 117 - HN PHE 91 61.31 +/-13.97 0.000% * 0.0989% (0.08 0.02 0.02) = 0.000% HH2 TRP 117 - HN ASP- 54 72.62 +/-18.03 0.000% * 0.0954% (0.08 0.02 0.02) = 0.000% HH2 TRP 117 - HN LEU 71 69.65 +/-13.93 0.000% * 0.0399% (0.03 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 536 (8.26, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.244, support = 8.56, residual support = 40.1: T HN ASP- 55 - HN ASP- 54 1.88 +/- 0.16 70.054% * 36.3101% (0.22 10.00 8.13 33.67) = 73.977% kept T HN ASP- 70 - HN LEU 71 2.42 +/- 0.08 16.214% * 39.6855% (0.24 10.00 11.65 72.89) = 18.713% kept HN ASP- 90 - HN PHE 91 3.22 +/- 1.04 11.849% * 21.2041% (0.51 1.00 5.06 21.25) = 7.307% kept HN ASP- 52 - HN ASP- 54 3.59 +/- 0.50 1.882% * 0.0434% (0.26 1.00 0.02 0.02) = 0.002% T HN ASP- 70 - HN ASP- 54 17.83 +/- 1.44 0.000% * 0.9483% (0.57 10.00 0.02 0.02) = 0.000% T HN ASP- 55 - HN LEU 71 16.71 +/- 1.33 0.000% * 0.1520% (0.09 10.00 0.02 0.02) = 0.000% T HN ASP- 70 - HN PHE 91 25.95 +/- 3.48 0.000% * 0.9834% (0.59 10.00 0.02 0.02) = 0.000% HN ASP- 52 - HN LEU 71 13.28 +/- 0.81 0.001% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% T HN ASP- 55 - HN PHE 91 24.40 +/- 3.86 0.000% * 0.3765% (0.23 10.00 0.02 0.02) = 0.000% HN ASP- 52 - HN PHE 91 22.97 +/- 3.60 0.000% * 0.0450% (0.27 1.00 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 38.06 +/- 9.71 0.000% * 0.0269% (0.16 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 25.20 +/- 3.23 0.000% * 0.0808% (0.49 1.00 0.02 0.02) = 0.000% HN SER 103 - HN PHE 91 25.74 +/- 4.97 0.000% * 0.0279% (0.17 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 24.88 +/- 2.40 0.000% * 0.0338% (0.20 1.00 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 54.75 +/-15.99 0.000% * 0.0215% (0.13 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 51.00 +/-11.62 0.000% * 0.0090% (0.05 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 32.74 +/- 6.77 0.000% * 0.0113% (0.07 1.00 0.02 0.02) = 0.000% HN THR 111 - HN PHE 91 45.57 +/- 7.95 0.000% * 0.0223% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.80, 8.07, 120.60 ppm): 3 chemical-shift based assignments, quality = 0.455, support = 0.02, residual support = 0.02: HA GLN 49 - HN ASP- 54 11.74 +/- 0.72 42.701% * 40.7249% (0.52 0.02 0.02) = 56.682% kept HA GLN 49 - HN LEU 71 11.73 +/- 0.78 43.307% * 17.0428% (0.22 0.02 0.02) = 24.057% kept HA GLN 49 - HN PHE 91 15.70 +/- 3.37 13.992% * 42.2323% (0.54 0.02 0.02) = 19.261% kept Distance limit 5.14 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 538 (1.75, 8.07, 120.60 ppm): 27 chemical-shift based assignments, quality = 0.229, support = 7.84, residual support = 221.0: O HB3 LEU 71 - HN LEU 71 3.21 +/- 0.62 44.630% * 74.0373% (0.24 10.0 7.84 221.05) = 71.921% kept QD1 LEU 71 - HN LEU 71 3.17 +/- 0.74 54.980% * 23.4626% (0.20 1.0 7.85 221.05) = 28.078% kept QB ARG+ 78 - HN ASP- 54 8.17 +/- 0.94 0.226% * 0.1548% (0.51 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HN LEU 71 10.24 +/- 1.67 0.108% * 0.0115% (0.04 1.0 0.02 0.38) = 0.000% HB3 LEU 71 - HN ASP- 54 14.69 +/- 1.51 0.004% * 0.1769% (0.58 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HN ASP- 54 14.13 +/- 1.25 0.005% * 0.1429% (0.47 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 71 12.95 +/- 0.58 0.009% * 0.0648% (0.21 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HN PHE 91 17.79 +/- 3.86 0.003% * 0.1482% (0.49 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN PHE 91 15.74 +/- 4.59 0.014% * 0.0286% (0.09 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LEU 71 15.36 +/- 1.43 0.004% * 0.0745% (0.24 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HN PHE 91 18.86 +/- 2.96 0.002% * 0.1606% (0.53 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN PHE 91 20.10 +/- 2.66 0.001% * 0.1786% (0.59 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN PHE 91 17.15 +/- 3.17 0.005% * 0.0412% (0.13 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 91 21.32 +/- 3.31 0.001% * 0.1835% (0.60 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 44.80 +/-13.32 0.001% * 0.1491% (0.49 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN PHE 91 21.90 +/- 2.08 0.000% * 0.1847% (0.60 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 17.36 +/- 1.09 0.002% * 0.0275% (0.09 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 41.02 +/-10.05 0.001% * 0.0624% (0.20 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LEU 71 16.92 +/- 1.27 0.002% * 0.0166% (0.05 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 20.86 +/- 0.94 0.001% * 0.0721% (0.24 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN PHE 91 20.83 +/- 2.63 0.001% * 0.0324% (0.11 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 25.38 +/- 0.74 0.000% * 0.1781% (0.58 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 28.35 +/- 1.36 0.000% * 0.1723% (0.56 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN LEU 71 20.40 +/- 0.84 0.001% * 0.0131% (0.04 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 54 26.65 +/- 1.50 0.000% * 0.0397% (0.13 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN PHE 91 36.27 +/- 6.42 0.000% * 0.1546% (0.51 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 54 27.48 +/- 1.26 0.000% * 0.0313% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 539 (1.94, 8.07, 120.60 ppm): 21 chemical-shift based assignments, quality = 0.235, support = 7.37, residual support = 218.5: O HB2 LEU 71 - HN LEU 71 2.65 +/- 0.46 92.254% * 85.7463% (0.24 10.0 7.40 221.05) = 98.796% kept HB3 GLN 56 - HN ASP- 54 4.69 +/- 0.85 7.656% * 12.5877% (0.16 1.0 4.26 6.17) = 1.204% kept HB2 MET 46 - HN PHE 91 12.05 +/- 1.66 0.038% * 0.1424% (0.39 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 54 14.86 +/- 1.36 0.006% * 0.2049% (0.56 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN LEU 71 11.19 +/- 0.47 0.025% * 0.0303% (0.08 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - HN PHE 91 21.78 +/- 3.61 0.002% * 0.2125% (0.59 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN PHE 91 15.74 +/- 1.87 0.004% * 0.0751% (0.21 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 54 18.39 +/- 2.20 0.002% * 0.1542% (0.42 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 16.97 +/- 0.97 0.002% * 0.0575% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 15.70 +/- 1.75 0.004% * 0.0247% (0.07 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 20.43 +/- 1.26 0.001% * 0.1373% (0.38 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN PHE 91 24.21 +/- 4.04 0.000% * 0.1599% (0.44 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 18.82 +/- 1.05 0.001% * 0.0645% (0.18 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN PHE 91 22.88 +/- 4.53 0.001% * 0.0612% (0.17 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN PHE 91 19.04 +/- 2.51 0.001% * 0.0386% (0.11 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LEU 71 15.88 +/- 0.70 0.003% * 0.0156% (0.04 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 19.77 +/- 0.76 0.001% * 0.0303% (0.08 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 23.41 +/- 0.80 0.000% * 0.0724% (0.20 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN PHE 91 26.65 +/- 2.05 0.000% * 0.0751% (0.21 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 26.37 +/- 1.03 0.000% * 0.0724% (0.20 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN ASP- 54 26.14 +/- 0.67 0.000% * 0.0372% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 540 (8.48, 8.07, 120.60 ppm): 12 chemical-shift based assignments, quality = 0.213, support = 3.96, residual support = 33.9: HN LEU 68 - HN LEU 71 4.57 +/- 0.13 55.053% * 71.1002% (0.20 4.64 41.96) = 79.843% kept HN GLU- 89 - HN PHE 91 5.20 +/- 1.81 41.757% * 23.6344% (0.25 1.26 1.85) = 20.130% kept HN GLU- 60 - HN LEU 71 9.58 +/- 2.65 2.309% * 0.3184% (0.21 0.02 0.02) = 0.015% HN ASN 12 - HN PHE 91 13.64 +/- 4.01 0.543% * 0.5884% (0.39 0.02 0.02) = 0.007% HN GLU- 60 - HN ASP- 54 12.43 +/- 1.20 0.182% * 0.7608% (0.51 0.02 0.02) = 0.003% HN GLU- 60 - HN PHE 91 17.50 +/- 4.88 0.117% * 0.7890% (0.53 0.02 0.02) = 0.002% HN LEU 68 - HN ASP- 54 18.38 +/- 1.27 0.014% * 0.7326% (0.49 0.02 0.02) = 0.000% HN ASN 12 - HN ASP- 54 20.04 +/- 1.95 0.009% * 0.5674% (0.38 0.02 0.02) = 0.000% HN LEU 68 - HN PHE 91 23.89 +/- 2.82 0.004% * 0.7598% (0.51 0.02 0.02) = 0.000% HN GLU- 89 - HN ASP- 54 24.05 +/- 3.43 0.004% * 0.3606% (0.24 0.02 0.02) = 0.000% HN ASN 12 - HN LEU 71 21.29 +/- 0.88 0.005% * 0.2375% (0.16 0.02 0.02) = 0.000% HN GLU- 89 - HN LEU 71 24.46 +/- 2.50 0.003% * 0.1509% (0.10 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 541 (4.33, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.767, support = 1.65, residual support = 1.64: HA LYS+ 69 - HN VAL 73 4.47 +/- 0.24 93.064% * 93.2994% (0.77 1.65 1.64) = 99.920% kept HA ASP- 75 - HN VAL 73 8.12 +/- 0.31 2.762% * 1.3380% (0.91 0.02 0.02) = 0.043% HA LYS+ 66 - HN VAL 73 9.13 +/- 0.97 2.115% * 1.0317% (0.70 0.02 0.02) = 0.025% HA ALA 65 - HN VAL 73 10.96 +/- 2.06 1.681% * 0.4167% (0.28 0.02 0.02) = 0.008% HA ASN 29 - HN VAL 73 12.77 +/- 1.21 0.225% * 0.9273% (0.63 0.02 0.02) = 0.002% HA ASP- 55 - HN VAL 73 14.35 +/- 0.97 0.094% * 1.1710% (0.80 0.02 0.02) = 0.001% HA SER 95 - HN VAL 73 22.53 +/- 6.73 0.030% * 1.2107% (0.82 0.02 0.02) = 0.000% HA VAL 82 - HN VAL 73 17.23 +/- 0.60 0.030% * 0.6052% (0.41 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.12 A, kept. Peak 542 (1.61, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.736, support = 3.92, residual support = 74.4: O HB VAL 73 - HN VAL 73 2.49 +/- 0.26 99.448% * 99.3910% (0.74 10.0 3.92 74.39) = 100.000% kept QD LYS+ 66 - HN VAL 73 6.95 +/- 0.86 0.282% * 0.0653% (0.48 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 73 7.26 +/- 1.23 0.236% * 0.0347% (0.26 1.0 0.02 0.02) = 0.000% HB3 GLN 49 - HN VAL 73 11.66 +/- 0.50 0.013% * 0.0604% (0.45 1.0 0.02 0.02) = 0.000% HB2 LEU 57 - HN VAL 73 11.92 +/- 1.53 0.011% * 0.0192% (0.14 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN VAL 73 17.00 +/- 1.88 0.002% * 0.0949% (0.70 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN VAL 73 15.01 +/- 0.87 0.003% * 0.0653% (0.48 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN VAL 73 15.97 +/- 1.09 0.002% * 0.0753% (0.56 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN VAL 73 15.04 +/- 1.09 0.003% * 0.0423% (0.31 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - HN VAL 73 21.59 +/- 1.13 0.000% * 0.0994% (0.74 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HN VAL 73 22.07 +/- 3.42 0.000% * 0.0276% (0.20 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HN VAL 73 69.95 +/-12.20 0.000% * 0.0246% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 543 (7.68, 7.70, 120.47 ppm): 1 diagonal assignment: HN VAL 73 - HN VAL 73 (0.74) kept Peak 544 (0.90, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.632, support = 4.18, residual support = 74.4: QG1 VAL 73 - HN VAL 73 2.21 +/- 0.38 98.703% * 97.2462% (0.63 4.18 74.39) = 99.998% kept QD1 LEU 7 - HN VAL 73 5.54 +/- 0.51 1.285% * 0.1188% (0.16 0.02 0.02) = 0.002% QG2 THR 10 - HN VAL 73 13.54 +/- 1.24 0.007% * 0.5802% (0.79 0.02 0.02) = 0.000% QG1 VAL 39 - HN VAL 73 14.95 +/- 0.80 0.002% * 0.4658% (0.63 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 73 15.02 +/- 0.84 0.001% * 0.5883% (0.80 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 73 20.77 +/- 4.62 0.000% * 0.4658% (0.63 0.02 0.02) = 0.000% QD1 LEU 37 - HN VAL 73 17.07 +/- 0.82 0.001% * 0.1510% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 73 49.68 +/-10.43 0.000% * 0.3839% (0.52 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 545 (0.73, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.23, support = 4.46, residual support = 71.8: QG2 VAL 73 - HN VAL 73 3.57 +/- 0.45 76.931% * 81.9910% (0.23 4.61 74.39) = 96.337% kept QD1 ILE 79 - HN VAL 73 4.77 +/- 0.45 17.141% * 13.6873% (0.26 0.69 3.41) = 3.583% kept QG2 ILE 48 - HN VAL 73 6.48 +/- 0.89 3.261% * 1.1920% (0.77 0.02 0.02) = 0.059% QD1 LEU 61 - HN VAL 73 8.46 +/- 2.22 1.572% * 0.4868% (0.31 0.02 0.02) = 0.012% QD1 LEU 57 - HN VAL 73 9.71 +/- 1.74 0.833% * 0.3968% (0.26 0.02 0.02) = 0.005% QD2 LEU 35 - HN VAL 73 11.04 +/- 1.24 0.121% * 1.2799% (0.82 0.02 0.02) = 0.002% QG2 VAL 4 - HN VAL 73 10.91 +/- 0.43 0.109% * 0.3968% (0.26 0.02 0.02) = 0.001% QG2 THR 10 - HN VAL 73 13.54 +/- 1.24 0.033% * 0.5694% (0.37 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 546 (3.47, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.798, support = 3.84, residual support = 18.4: O HA2 GLY 72 - HN VAL 73 3.34 +/- 0.15 100.000% *100.0000% (0.80 10.0 3.84 18.40) = 100.000% kept Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 547 (1.13, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 4.9, residual support = 26.1: HB3 LEU 68 - HN VAL 73 4.74 +/- 0.65 97.892% * 97.7804% (0.90 4.90 26.06) = 99.992% kept HG3 ARG+ 78 - HN VAL 73 11.23 +/- 0.45 0.675% * 0.3995% (0.90 0.02 0.12) = 0.003% QG2 THR 2 - HN VAL 73 11.71 +/- 1.51 0.577% * 0.4066% (0.92 0.02 0.02) = 0.002% QG2 THR 10 - HN VAL 73 13.54 +/- 1.24 0.280% * 0.3542% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN VAL 73 14.02 +/- 0.88 0.205% * 0.3855% (0.87 0.02 0.02) = 0.001% QG2 THR 11 - HN VAL 73 14.09 +/- 1.46 0.204% * 0.1133% (0.26 0.02 0.02) = 0.000% QG2 THR 14 - HN VAL 73 17.40 +/- 1.20 0.055% * 0.4075% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN VAL 73 15.56 +/- 1.00 0.110% * 0.1530% (0.35 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.26 A, kept. Peak 548 (3.12, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.25, residual support = 74.4: O HA VAL 73 - HN VAL 73 2.77 +/- 0.09 99.999% * 99.9691% (0.92 10.0 4.25 74.39) = 100.000% kept HB2 PHE 16 - HN VAL 73 21.30 +/- 1.66 0.001% * 0.0309% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 549 (6.45, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.703, support = 4.11, residual support = 37.3: QE TYR 5 - HN VAL 73 4.80 +/- 0.67 100.000% *100.0000% (0.70 4.11 37.29) = 100.000% kept Distance limit 5.01 A violated in 1 structures by 0.19 A, kept. Peak 550 (4.13, 7.70, 120.47 ppm): 5 chemical-shift based assignments, quality = 0.911, support = 3.84, residual support = 18.4: O HA1 GLY 72 - HN VAL 73 3.35 +/- 0.12 99.990% * 99.7700% (0.91 10.0 3.84 18.40) = 100.000% kept HA LYS+ 34 - HN VAL 73 16.54 +/- 0.70 0.007% * 0.0451% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN VAL 73 20.20 +/- 1.19 0.002% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 73 62.93 +/-12.47 0.000% * 0.0903% (0.82 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 73 72.97 +/-13.34 0.000% * 0.0769% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.94, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 2.45, residual support = 5.1: HB2 LEU 71 - HN VAL 73 2.84 +/- 0.30 99.760% * 97.9300% (0.92 2.45 5.10) = 100.000% kept HB2 LYS+ 66 - HN VAL 73 8.87 +/- 0.75 0.185% * 0.1234% (0.14 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 73 13.15 +/- 1.32 0.019% * 0.3289% (0.38 0.02 0.02) = 0.000% HG3 PRO 23 - HN VAL 73 11.82 +/- 0.59 0.023% * 0.1781% (0.20 0.02 0.02) = 0.000% HB3 GLU- 19 - HN VAL 73 16.09 +/- 1.15 0.004% * 0.6940% (0.80 0.02 0.02) = 0.000% HB2 MET 46 - HN VAL 73 15.69 +/- 1.04 0.004% * 0.3894% (0.45 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 73 19.83 +/- 4.96 0.004% * 0.1781% (0.20 0.02 0.02) = 0.000% HB3 GLU- 36 - HN VAL 73 19.21 +/- 0.95 0.001% * 0.1781% (0.20 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.76, 7.70, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.737, support = 1.92, residual support = 5.1: HB3 LEU 71 - HN VAL 73 3.39 +/- 0.23 78.995% * 34.6697% (0.67 1.72 5.10) = 68.561% kept QD1 LEU 71 - HN VAL 73 4.38 +/- 0.41 20.001% * 62.7762% (0.89 2.35 5.10) = 31.432% kept HB3 LYS+ 66 - HN VAL 73 8.41 +/- 1.13 0.464% * 0.2079% (0.35 0.02 0.02) = 0.002% QB ARG+ 78 - HN VAL 73 9.89 +/- 0.52 0.134% * 0.5113% (0.85 0.02 0.12) = 0.002% HB2 LEU 61 - HN VAL 73 10.18 +/- 1.60 0.192% * 0.3360% (0.56 0.02 0.02) = 0.002% QB GLU- 3 - HN VAL 73 9.62 +/- 0.94 0.167% * 0.0970% (0.16 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 73 41.03 +/-10.54 0.028% * 0.5240% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN VAL 73 15.38 +/- 1.39 0.011% * 0.3805% (0.63 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN VAL 73 16.45 +/- 0.94 0.006% * 0.2277% (0.38 0.02 0.02) = 0.000% HB2 LEU 37 - HN VAL 73 20.33 +/- 0.90 0.002% * 0.2696% (0.45 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 553 (2.20, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.732, support = 4.1, residual support = 26.1: HB2 LEU 68 - HN VAL 73 4.23 +/- 0.55 74.870% * 41.3829% (0.70 3.85 26.06) = 69.448% kept HG LEU 68 - HN VAL 73 5.37 +/- 0.72 23.988% * 56.8125% (0.80 4.66 26.06) = 30.547% kept HB2 MET 26 - HN VAL 73 9.88 +/- 0.66 0.505% * 0.2437% (0.80 0.02 0.02) = 0.003% HG2 GLU- 3 - HN VAL 73 11.21 +/- 1.22 0.266% * 0.2594% (0.85 0.02 0.02) = 0.002% HG2 GLN 49 - HN VAL 73 11.94 +/- 1.10 0.190% * 0.0701% (0.23 0.02 0.02) = 0.000% HG2 PRO 23 - HN VAL 73 12.91 +/- 0.49 0.095% * 0.1260% (0.41 0.02 0.02) = 0.000% HG3 GLU- 19 - HN VAL 73 15.68 +/- 1.55 0.040% * 0.2147% (0.70 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 73 20.32 +/- 2.81 0.009% * 0.2437% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 73 20.07 +/- 0.97 0.007% * 0.2437% (0.80 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 73 23.07 +/- 4.67 0.011% * 0.1591% (0.52 0.02 0.02) = 0.000% HB2 GLU- 36 - HN VAL 73 17.84 +/- 0.83 0.015% * 0.0626% (0.20 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 73 26.37 +/- 6.06 0.005% * 0.1818% (0.59 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 554 (3.87, 7.70, 120.47 ppm): 11 chemical-shift based assignments, quality = 0.825, support = 3.56, residual support = 26.1: HA LEU 68 - HN VAL 73 3.21 +/- 0.42 99.388% * 95.9101% (0.82 3.56 26.06) = 99.996% kept HB3 SER 67 - HN VAL 73 7.99 +/- 0.82 0.564% * 0.5799% (0.89 0.02 0.02) = 0.003% QB SER 95 - HN VAL 73 19.72 +/- 6.57 0.026% * 0.5684% (0.87 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 73 16.23 +/- 1.20 0.010% * 0.2255% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HN VAL 73 20.40 +/- 0.97 0.002% * 0.5889% (0.90 0.02 0.02) = 0.000% HB3 SER 45 - HN VAL 73 20.47 +/- 0.73 0.002% * 0.5389% (0.82 0.02 0.02) = 0.000% HB THR 41 - HN VAL 73 22.28 +/- 1.45 0.001% * 0.5684% (0.87 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 73 44.90 +/-10.91 0.001% * 0.5955% (0.91 0.02 0.02) = 0.000% HD2 PRO 17 - HN VAL 73 19.22 +/- 1.79 0.004% * 0.1338% (0.20 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 73 20.15 +/- 0.97 0.002% * 0.1854% (0.28 0.02 0.02) = 0.000% QB SER 103 - HN VAL 73 30.04 +/- 6.66 0.001% * 0.1052% (0.16 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.53, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.85, residual support = 74.6: O HA SER 45 - HN MET 46 3.12 +/- 0.10 98.654% * 99.4087% (0.97 10.0 5.85 74.57) = 99.999% kept HB THR 10 - HN MET 46 8.48 +/- 1.83 0.762% * 0.0318% (0.31 1.0 0.02 21.39) = 0.000% HA THR 41 - HN MET 46 9.04 +/- 0.57 0.192% * 0.0924% (0.90 1.0 0.02 0.56) = 0.000% HB THR 11 - HN MET 46 10.61 +/- 1.52 0.186% * 0.0501% (0.49 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN MET 46 12.79 +/- 2.45 0.050% * 0.0974% (0.95 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN MET 46 12.82 +/- 4.55 0.121% * 0.0351% (0.34 1.0 0.02 0.02) = 0.000% HA MET 96 - HN MET 46 16.52 +/- 5.04 0.026% * 0.0257% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN MET 46 16.63 +/- 1.08 0.005% * 0.1010% (0.98 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN MET 46 19.03 +/- 0.74 0.002% * 0.0994% (0.97 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN MET 46 21.32 +/- 4.27 0.002% * 0.0583% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.97, 7.25, 120.33 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 7.26, residual support = 119.8: O HB2 MET 46 - HN MET 46 3.27 +/- 0.43 97.635% * 99.2512% (0.57 10.0 7.26 119.85) = 99.996% kept HB3 GLU- 36 - HN MET 46 6.57 +/- 0.41 1.956% * 0.1521% (0.87 1.0 0.02 0.02) = 0.003% HB2 LYS+ 33 - HN MET 46 9.14 +/- 0.94 0.365% * 0.1738% (0.99 1.0 0.02 0.02) = 0.001% HB3 MET 26 - HN MET 46 13.99 +/- 0.89 0.022% * 0.0598% (0.34 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - HN MET 46 16.61 +/- 1.67 0.009% * 0.1404% (0.80 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN MET 46 17.55 +/- 0.93 0.005% * 0.1521% (0.87 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 46 18.42 +/- 1.06 0.004% * 0.0437% (0.25 1.0 0.02 0.02) = 0.000% QG MET 102 - HN MET 46 22.64 +/- 4.86 0.003% * 0.0270% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 558 (5.10, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 7.33, residual support = 119.8: O HA MET 46 - HN MET 46 2.89 +/- 0.02 99.807% * 99.9509% (0.57 10.0 7.33 119.85) = 100.000% kept HA THR 11 - HN MET 46 9.39 +/- 1.56 0.193% * 0.0491% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.81, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.26, residual support = 119.8: O HB3 MET 46 - HN MET 46 2.34 +/- 0.31 99.532% * 99.7231% (0.98 10.0 7.26 119.85) = 100.000% kept HG2 LYS+ 32 - HN MET 46 6.57 +/- 0.85 0.286% * 0.0456% (0.45 1.0 0.02 5.15) = 0.000% HB2 LEU 35 - HN MET 46 7.52 +/- 0.72 0.125% * 0.0883% (0.87 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN MET 46 8.94 +/- 0.91 0.053% * 0.0883% (0.87 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN MET 46 14.09 +/- 0.71 0.003% * 0.0347% (0.34 1.0 0.02 0.02) = 0.000% QB GLU- 3 - HN MET 46 20.58 +/- 0.74 0.000% * 0.0201% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 560 (7.78, 7.25, 120.33 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 10.3, residual support = 74.6: T HN SER 45 - HN MET 46 2.23 +/- 0.26 99.844% * 99.8341% (0.95 10.00 10.30 74.57) = 100.000% kept HN GLU- 36 - HN MET 46 7.34 +/- 0.54 0.133% * 0.1019% (0.97 1.00 0.02 0.02) = 0.000% HN LEU 37 - HN MET 46 9.54 +/- 0.43 0.023% * 0.0640% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 561 (7.24, 7.25, 120.33 ppm): 1 diagonal assignment: HN MET 46 - HN MET 46 (0.95) kept Peak 562 (3.88, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 6.25, residual support = 74.5: HB3 SER 45 - HN MET 46 4.46 +/- 0.17 85.990% * 97.9872% (0.98 6.25 74.57) = 99.961% kept HA LYS+ 33 - HN MET 46 6.62 +/- 0.81 10.461% * 0.2443% (0.76 0.02 0.02) = 0.030% HB THR 41 - HN MET 46 8.79 +/- 1.28 2.036% * 0.1939% (0.61 0.02 0.56) = 0.005% HA VAL 39 - HN MET 46 10.34 +/- 0.92 0.644% * 0.2196% (0.69 0.02 0.02) = 0.002% QB SER 95 - HN MET 46 13.87 +/- 4.69 0.413% * 0.1939% (0.61 0.02 0.02) = 0.001% HA VAL 38 - HN MET 46 12.56 +/- 0.59 0.179% * 0.2196% (0.69 0.02 0.02) = 0.000% HA LEU 68 - HN MET 46 15.21 +/- 0.69 0.058% * 0.3133% (0.98 0.02 0.02) = 0.000% HB3 SER 27 - HN MET 46 12.42 +/- 0.76 0.198% * 0.0560% (0.18 0.02 0.02) = 0.000% HB3 SER 67 - HN MET 46 18.11 +/- 1.22 0.021% * 0.2951% (0.92 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 46 39.52 +/- 7.37 0.000% * 0.2773% (0.87 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.05 A, kept. Peak 563 (2.23, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 6.65, residual support = 119.8: HG2 MET 46 - HN MET 46 4.23 +/- 0.27 97.162% * 98.9589% (0.84 6.65 119.85) = 99.993% kept QG GLU- 94 - HN MET 46 13.48 +/- 4.16 1.081% * 0.3437% (0.97 0.02 0.02) = 0.004% HG3 GLU- 36 - HN MET 46 8.75 +/- 0.38 1.316% * 0.1099% (0.31 0.02 0.02) = 0.002% HG2 GLN 49 - HN MET 46 11.13 +/- 1.36 0.427% * 0.3288% (0.92 0.02 0.02) = 0.001% HG2 PRO 23 - HN MET 46 18.63 +/- 0.98 0.014% * 0.2586% (0.73 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.10 A, kept. Peak 564 (3.71, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 6.12, residual support = 34.9: HA VAL 43 - HN MET 46 3.22 +/- 0.55 99.954% * 99.7788% (0.61 6.12 34.88) = 100.000% kept HA2 GLY 59 - HN MET 46 14.15 +/- 1.95 0.046% * 0.2212% (0.41 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 565 (0.85, 7.25, 120.33 ppm): 12 chemical-shift based assignments, quality = 0.86, support = 7.87, residual support = 39.8: QG2 VAL 84 - HN MET 46 4.01 +/- 0.62 56.940% * 47.1070% (0.84 8.98 41.09) = 73.496% kept QG1 VAL 84 - HN MET 46 4.74 +/- 0.82 24.592% * 29.7206% (1.00 4.74 41.09) = 20.027% kept QG2 THR 10 - HN MET 46 5.90 +/- 1.27 10.552% * 22.3122% (0.72 4.92 21.39) = 6.451% kept QG2 VAL 39 - HN MET 46 6.53 +/- 0.98 5.279% * 0.1231% (0.98 0.02 0.02) = 0.018% QG2 ILE 9 - HN MET 46 8.26 +/- 0.79 1.145% * 0.1245% (0.99 0.02 0.02) = 0.004% QG2 ILE 79 - HN MET 46 8.32 +/- 0.37 0.717% * 0.1006% (0.80 0.02 0.02) = 0.002% QD1 ILE 9 - HN MET 46 10.16 +/- 0.85 0.318% * 0.1253% (1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HN MET 46 10.70 +/- 1.15 0.251% * 0.1006% (0.80 0.02 0.02) = 0.001% QD1 LEU 68 - HN MET 46 12.50 +/- 0.65 0.066% * 0.1089% (0.87 0.02 0.02) = 0.000% QD1 LEU 7 - HN MET 46 12.27 +/- 0.89 0.077% * 0.0349% (0.28 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 46 13.53 +/- 0.51 0.036% * 0.0611% (0.49 0.02 0.02) = 0.000% HG LEU 71 - HN MET 46 14.67 +/- 1.07 0.027% * 0.0812% (0.65 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 566 (0.98, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.787, support = 6.48, residual support = 31.6: QG2 VAL 43 - HN MET 46 4.02 +/- 0.66 47.603% * 42.3762% (0.80 7.53 34.88) = 72.313% kept QG1 VAL 43 - HN MET 46 4.28 +/- 0.46 32.775% * 9.8002% (0.41 3.39 34.88) = 11.514% kept QG2 THR 10 - HN MET 46 5.90 +/- 1.27 9.057% * 34.1064% (0.99 4.92 21.39) = 11.073% kept QG2 THR 41 - HN MET 46 5.90 +/- 1.49 10.421% * 13.6492% (1.00 1.95 0.56) = 5.099% kept QG1 VAL 38 - HN MET 46 10.34 +/- 0.58 0.143% * 0.0434% (0.31 0.02 0.02) = 0.000% QG2 THR 106 - HN MET 46 30.43 +/- 5.66 0.000% * 0.0246% (0.18 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 567 (9.06, 7.25, 120.33 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.8, residual support = 74.5: T HN ARG+ 47 - HN MET 46 4.58 +/- 0.04 100.000% *100.0000% (0.95 10.00 6.80 74.53) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 568 (4.09, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.85, residual support = 74.6: HB2 SER 45 - HN MET 46 4.00 +/- 0.15 99.659% * 98.2847% (0.61 5.85 74.57) = 100.000% kept HA LYS+ 34 - HN MET 46 10.61 +/- 0.68 0.332% * 0.0855% (0.15 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 46 19.19 +/- 0.75 0.009% * 0.4971% (0.90 0.02 0.02) = 0.000% HA THR 106 - HN MET 46 34.55 +/- 6.34 0.000% * 0.4808% (0.87 0.02 0.02) = 0.000% HB THR 106 - HN MET 46 35.11 +/- 6.29 0.000% * 0.1711% (0.31 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 46 68.23 +/-13.49 0.000% * 0.4808% (0.87 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 569 (4.83, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.689, support = 0.02, residual support = 11.3: HA THR 10 - HN MET 46 8.44 +/- 1.83 61.871% * 25.8432% (0.53 0.02 21.39) = 52.981% kept HA ASN 12 - HN MET 46 10.46 +/- 2.05 27.030% * 46.4657% (0.95 0.02 0.02) = 41.616% kept HA GLN 49 - HN MET 46 11.14 +/- 0.20 7.158% * 16.7553% (0.34 0.02 0.02) = 3.974% kept HA ILE 79 - HN MET 46 12.32 +/- 0.41 3.941% * 10.9359% (0.22 0.02 0.02) = 1.428% kept Distance limit 5.50 A violated in 20 structures by 1.63 A, eliminated. Peak unassigned. Peak 570 (8.03, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 8.34, residual support = 33.0: T HN ASP- 44 - HN MET 46 4.24 +/- 0.23 99.465% * 99.8398% (0.90 10.00 8.34 33.04) = 100.000% kept HN LYS+ 92 - HN MET 46 13.08 +/- 3.10 0.523% * 0.0630% (0.57 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN MET 46 19.55 +/- 0.70 0.012% * 0.0278% (0.25 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN MET 46 40.01 +/- 7.77 0.000% * 0.0499% (0.45 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN MET 46 52.85 +/-10.07 0.000% * 0.0195% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 571 (1.94, 8.09, 120.34 ppm): 21 chemical-shift based assignments, quality = 0.908, support = 7.37, residual support = 220.1: O HB2 LEU 71 - HN LEU 71 2.65 +/- 0.46 91.609% * 94.4031% (0.91 10.0 7.40 221.05) = 99.557% kept HB3 GLN 56 - HN ASP- 54 4.69 +/- 0.85 7.585% * 5.0756% (0.23 1.0 4.26 6.17) = 0.443% HB3 GLU- 19 - HN GLU- 8 6.92 +/- 1.27 0.702% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN LEU 71 11.19 +/- 0.47 0.024% * 0.0265% (0.26 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 8 11.31 +/- 0.68 0.025% * 0.0212% (0.20 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 54 14.86 +/- 1.36 0.006% * 0.0692% (0.67 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN GLU- 8 11.74 +/- 1.01 0.014% * 0.0121% (0.12 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 15.70 +/- 1.75 0.004% * 0.0325% (0.31 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 16.97 +/- 0.97 0.002% * 0.0539% (0.52 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 54 18.39 +/- 2.20 0.002% * 0.0559% (0.54 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 71 20.15 +/- 5.97 0.005% * 0.0167% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 18.82 +/- 1.05 0.001% * 0.0763% (0.74 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 8 14.61 +/- 1.11 0.006% * 0.0073% (0.07 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 8 13.69 +/- 0.44 0.007% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 20.43 +/- 1.26 0.001% * 0.0395% (0.38 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 19.77 +/- 0.76 0.001% * 0.0265% (0.26 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 54 24.11 +/- 4.68 0.002% * 0.0122% (0.12 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 8 15.16 +/- 1.16 0.003% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 8 18.59 +/- 3.76 0.002% * 0.0037% (0.04 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 23.41 +/- 0.80 0.000% * 0.0194% (0.19 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 26.37 +/- 1.03 0.000% * 0.0194% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.03 A, kept. Peak 572 (1.76, 8.09, 120.34 ppm): 27 chemical-shift based assignments, quality = 0.842, support = 7.84, residual support = 221.0: O HB3 LEU 71 - HN LEU 71 3.21 +/- 0.62 40.128% * 68.2917% (0.80 10.0 7.84 221.05) = 64.079% kept QD1 LEU 71 - HN LEU 71 3.17 +/- 0.74 49.739% * 30.8823% (0.92 1.0 7.85 221.05) = 35.917% kept QB ARG+ 78 - HN GLU- 8 4.32 +/- 0.68 7.604% * 0.0175% (0.20 1.0 0.02 9.13) = 0.003% HB3 LYS+ 66 - HN LEU 71 5.59 +/- 1.00 2.092% * 0.0196% (0.23 1.0 0.02 50.98) = 0.001% QB ARG+ 78 - HN ASP- 54 8.17 +/- 0.94 0.191% * 0.0572% (0.67 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN LEU 71 10.24 +/- 1.67 0.089% * 0.0353% (0.41 1.0 0.02 0.38) = 0.000% QD1 LEU 71 - HN GLU- 8 10.32 +/- 1.15 0.043% * 0.0177% (0.21 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 71 12.95 +/- 0.58 0.008% * 0.0780% (0.91 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLU- 8 9.31 +/- 0.69 0.053% * 0.0049% (0.06 1.0 0.02 2.02) = 0.000% HB3 LEU 71 - HN GLU- 8 11.59 +/- 0.76 0.017% * 0.0153% (0.18 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HN ASP- 54 14.13 +/- 1.25 0.004% * 0.0577% (0.67 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LEU 71 15.36 +/- 1.43 0.003% * 0.0658% (0.77 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 54 14.69 +/- 1.51 0.004% * 0.0500% (0.58 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN GLU- 8 13.51 +/- 0.69 0.006% * 0.0148% (0.17 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 41.02 +/-10.05 0.001% * 0.0786% (0.92 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 8 13.54 +/- 1.33 0.008% * 0.0079% (0.09 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 44.80 +/-13.32 0.001% * 0.0576% (0.67 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 17.36 +/- 1.09 0.002% * 0.0259% (0.30 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLU- 8 15.67 +/- 1.09 0.003% * 0.0114% (0.13 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 20.86 +/- 0.94 0.000% * 0.0509% (0.60 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LEU 71 18.23 +/- 0.88 0.001% * 0.0219% (0.26 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN GLU- 8 16.17 +/- 2.08 0.002% * 0.0044% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 54 19.94 +/- 2.24 0.001% * 0.0144% (0.17 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 25.38 +/- 0.74 0.000% * 0.0482% (0.56 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ASP- 54 22.44 +/- 1.46 0.000% * 0.0160% (0.19 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 28.35 +/- 1.36 0.000% * 0.0373% (0.44 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLU- 8 39.56 +/-10.73 0.000% * 0.0176% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.29, 8.09, 120.34 ppm): 24 chemical-shift based assignments, quality = 0.118, support = 4.21, residual support = 33.7: HA ASP- 55 - HN ASP- 54 4.04 +/- 0.23 98.123% * 75.4009% (0.12 4.21 33.67) = 99.971% kept HB2 SER 27 - HN LEU 71 10.09 +/- 0.94 0.538% * 2.6929% (0.89 0.02 0.02) = 0.020% HB THR 62 - HN LEU 71 11.81 +/- 1.55 0.240% * 1.4681% (0.48 0.02 2.59) = 0.005% HA LEU 35 - HN GLU- 8 9.83 +/- 1.07 0.571% * 0.2352% (0.08 0.02 0.02) = 0.002% HA VAL 82 - HN GLU- 8 11.67 +/- 0.64 0.185% * 0.3298% (0.11 0.02 0.02) = 0.001% HA LEU 35 - HN LEU 71 16.61 +/- 0.70 0.022% * 1.0473% (0.35 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 71 47.03 +/-10.97 0.007% * 2.7351% (0.90 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 54 51.27 +/-15.16 0.009% * 2.0038% (0.66 0.02 0.02) = 0.000% HA SER 95 - HN LEU 71 22.63 +/- 8.24 0.039% * 0.4305% (0.14 0.02 0.02) = 0.000% HA ASP- 55 - HN GLU- 8 12.98 +/- 1.71 0.135% * 0.1098% (0.04 0.02 0.02) = 0.000% HB2 SER 27 - HN GLU- 8 16.48 +/- 0.90 0.023% * 0.6049% (0.20 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 71 19.14 +/- 0.85 0.009% * 1.4681% (0.48 0.02 0.02) = 0.000% HB THR 62 - HN ASP- 54 18.43 +/- 1.44 0.013% * 1.0756% (0.35 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 54 19.14 +/- 1.10 0.009% * 1.0756% (0.35 0.02 0.02) = 0.000% HB THR 62 - HN GLU- 8 16.62 +/- 1.90 0.030% * 0.3298% (0.11 0.02 0.02) = 0.000% HA ASP- 55 - HN LEU 71 17.44 +/- 1.05 0.017% * 0.4887% (0.16 0.02 0.02) = 0.000% HA THR 111 - HN LEU 71 52.21 +/-11.75 0.002% * 2.4204% (0.80 0.02 0.02) = 0.000% HB2 SER 27 - HN ASP- 54 24.09 +/- 1.05 0.002% * 1.9729% (0.65 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 54 56.10 +/-16.03 0.002% * 1.7733% (0.58 0.02 0.02) = 0.000% HA LEU 35 - HN ASP- 54 22.51 +/- 1.07 0.004% * 0.7673% (0.25 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 54 27.65 +/- 5.93 0.006% * 0.3154% (0.10 0.02 0.02) = 0.000% HA SER 95 - HN GLU- 8 21.79 +/- 4.11 0.012% * 0.0967% (0.03 0.02 0.02) = 0.000% HA LYS+ 109 - HN GLU- 8 45.34 +/-12.16 0.000% * 0.6144% (0.20 0.02 0.02) = 0.000% HA THR 111 - HN GLU- 8 50.51 +/-12.91 0.000% * 0.5437% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 1 structures by 0.38 A, kept. Peak 574 (7.66, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 10.2, residual support = 67.5: T HN GLY 72 - HN LEU 71 2.32 +/- 0.20 99.979% * 98.8962% (0.91 10.00 10.17 67.46) = 100.000% kept T HN GLY 72 - HN ASP- 54 13.96 +/- 1.40 0.003% * 0.7245% (0.67 10.00 0.02 0.02) = 0.000% T HN GLY 72 - HN GLU- 8 12.64 +/- 0.61 0.004% * 0.2221% (0.20 10.00 0.02 0.02) = 0.000% HN LYS+ 33 - HN LEU 71 13.63 +/- 0.84 0.003% * 0.0605% (0.56 1.00 0.02 0.02) = 0.000% HN LYS+ 33 - HN GLU- 8 12.94 +/- 1.05 0.004% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN GLU- 8 12.19 +/- 0.92 0.006% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HN LYS+ 33 - HN ASP- 54 23.28 +/- 0.74 0.000% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 54 21.56 +/- 2.98 0.000% * 0.0145% (0.13 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN LEU 71 24.34 +/- 1.10 0.000% * 0.0197% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.06, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 8.27, residual support = 220.8: QD2 LEU 71 - HN LEU 71 3.78 +/- 0.51 91.728% * 93.7638% (0.83 8.28 221.05) = 99.878% kept QB ALA 81 - HN GLU- 8 6.63 +/- 0.66 4.425% * 1.5492% (0.19 0.61 0.21) = 0.080% QG2 THR 10 - HN GLU- 8 8.27 +/- 0.52 1.046% * 3.2084% (0.20 1.16 0.39) = 0.039% HB3 LEU 50 - HN LEU 71 8.84 +/- 0.58 0.661% * 0.2265% (0.83 0.02 0.02) = 0.002% HB3 LEU 50 - HN GLU- 8 8.27 +/- 1.06 1.356% * 0.0509% (0.19 0.02 0.02) = 0.001% HB3 LEU 50 - HN ASP- 54 9.84 +/- 0.65 0.370% * 0.1659% (0.60 0.02 0.02) = 0.001% QB ALA 81 - HN LEU 71 12.42 +/- 0.90 0.092% * 0.2265% (0.83 0.02 0.02) = 0.000% QD2 LEU 71 - HN ASP- 54 13.69 +/- 1.40 0.066% * 0.1659% (0.60 0.02 0.02) = 0.000% QD2 LEU 71 - HN GLU- 8 11.31 +/- 0.75 0.174% * 0.0509% (0.19 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 15.16 +/- 1.42 0.034% * 0.2460% (0.90 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 54 14.83 +/- 0.65 0.029% * 0.1659% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 54 15.97 +/- 1.78 0.020% * 0.1802% (0.66 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.06 A, kept. Peak 576 (2.45, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 4.57, residual support = 42.5: O HB3 ASP- 54 - HN ASP- 54 3.35 +/- 0.25 99.938% * 98.8622% (0.33 10.0 4.57 42.48) = 100.000% kept HB3 ASP- 54 - HN LEU 71 17.94 +/- 1.95 0.007% * 0.1349% (0.45 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLU- 8 16.02 +/- 0.76 0.010% * 0.0540% (0.18 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN GLU- 8 13.39 +/- 0.85 0.027% * 0.0173% (0.06 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 22.48 +/- 1.05 0.001% * 0.2405% (0.80 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN GLU- 8 16.51 +/- 1.54 0.009% * 0.0303% (0.10 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 20.81 +/- 3.16 0.003% * 0.0565% (0.19 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 54 23.75 +/- 1.07 0.001% * 0.1762% (0.58 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 25.72 +/- 3.10 0.001% * 0.1793% (0.60 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 26.22 +/- 3.85 0.001% * 0.1314% (0.44 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN GLU- 8 21.67 +/- 2.91 0.002% * 0.0403% (0.13 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 24.03 +/- 1.03 0.001% * 0.0771% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 579 (0.83, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.886, support = 7.82, residual support = 213.4: HG LEU 71 - HN LEU 71 3.09 +/- 0.47 63.702% * 79.9590% (0.91 8.00 221.05) = 96.462% kept QG2 ILE 79 - HN GLU- 8 4.27 +/- 0.89 17.932% * 5.2777% (0.20 2.35 4.43) = 1.792% kept QD1 ILE 9 - HN GLU- 8 4.16 +/- 0.55 14.740% * 5.7628% (0.14 3.70 5.79) = 1.609% kept QG2 ILE 9 - HN GLU- 8 6.24 +/- 0.87 1.537% * 4.4286% (0.17 2.44 5.79) = 0.129% QG2 THR 10 - HN GLU- 8 8.27 +/- 0.52 0.176% * 1.8110% (0.14 1.16 0.39) = 0.006% QD1 LEU 68 - HN LEU 71 6.29 +/- 0.20 0.854% * 0.0829% (0.38 0.02 41.96) = 0.001% QD2 LEU 61 - HN LEU 71 9.29 +/- 2.07 0.330% * 0.0757% (0.35 0.02 0.38) = 0.000% QG2 ILE 79 - HN LEU 71 8.91 +/- 0.56 0.104% * 0.1999% (0.91 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLU- 8 7.38 +/- 0.70 0.396% * 0.0186% (0.08 0.02 0.02) = 0.000% QG2 ILE 79 - HN ASP- 54 12.00 +/- 0.59 0.018% * 0.1464% (0.67 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 71 12.31 +/- 1.10 0.019% * 0.1385% (0.63 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 71 13.81 +/- 2.11 0.014% * 0.1615% (0.74 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLU- 8 11.02 +/- 1.15 0.038% * 0.0378% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 15.16 +/- 1.42 0.006% * 0.1388% (0.63 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLU- 8 11.45 +/- 1.41 0.050% * 0.0170% (0.08 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 71 15.64 +/- 0.91 0.004% * 0.1976% (0.90 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 54 15.24 +/- 1.44 0.006% * 0.1015% (0.46 0.02 0.02) = 0.000% QD2 LEU 61 - HN ASP- 54 13.58 +/- 1.51 0.010% * 0.0554% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 54 15.97 +/- 1.78 0.005% * 0.1017% (0.46 0.02 0.02) = 0.000% HG LEU 71 - HN GLU- 8 13.24 +/- 0.91 0.010% * 0.0449% (0.20 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLU- 8 13.33 +/- 0.87 0.010% * 0.0444% (0.20 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 54 16.41 +/- 1.82 0.004% * 0.1183% (0.54 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 54 17.04 +/- 1.41 0.003% * 0.1464% (0.67 0.02 0.02) = 0.000% QD1 LEU 68 - HN ASP- 54 14.87 +/- 0.95 0.005% * 0.0607% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 71 17.01 +/- 1.21 0.002% * 0.1541% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 71 17.88 +/- 0.67 0.002% * 0.1684% (0.77 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 54 17.95 +/- 1.13 0.002% * 0.1448% (0.66 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLU- 8 12.50 +/- 1.04 0.015% * 0.0154% (0.07 0.02 0.02) = 0.000% QD2 LEU 37 - HN LEU 71 17.72 +/- 1.31 0.002% * 0.0688% (0.31 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLU- 8 15.14 +/- 0.99 0.004% * 0.0346% (0.16 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 54 20.04 +/- 1.33 0.001% * 0.1234% (0.56 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 54 19.79 +/- 1.05 0.001% * 0.1129% (0.52 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 54 23.32 +/- 1.24 0.000% * 0.0504% (0.23 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 580 (1.58, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.433, support = 3.94, residual support = 29.4: QD LYS+ 69 - HN LEU 71 4.86 +/- 0.63 27.981% * 63.1777% (0.38 5.63 15.62) = 59.500% kept QD LYS+ 66 - HN LEU 71 4.41 +/- 0.88 50.413% * 23.1969% (0.52 1.50 50.98) = 39.360% kept HB3 LYS+ 58 - HN ASP- 54 6.90 +/- 0.87 4.083% * 6.6255% (0.30 0.75 0.02) = 0.911% kept QD LYS+ 58 - HN ASP- 54 6.11 +/- 1.50 12.864% * 0.3994% (0.67 0.02 0.02) = 0.173% QD LYS+ 58 - HN LEU 71 8.81 +/- 1.69 2.153% * 0.5451% (0.92 0.02 0.02) = 0.040% HB2 LEU 57 - HN ASP- 54 9.06 +/- 0.41 0.576% * 0.3863% (0.65 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN LEU 71 10.18 +/- 1.23 0.396% * 0.2412% (0.41 0.02 0.02) = 0.003% HB3 GLN 49 - HN GLU- 8 9.34 +/- 0.67 0.480% * 0.0744% (0.13 0.02 0.02) = 0.001% HB2 LEU 57 - HN LEU 71 14.01 +/- 1.89 0.052% * 0.5272% (0.89 0.02 0.02) = 0.001% HB3 GLN 49 - HN ASP- 54 12.07 +/- 1.16 0.109% * 0.2428% (0.41 0.02 0.02) = 0.001% QD LYS+ 58 - HN GLU- 8 11.24 +/- 0.69 0.155% * 0.1224% (0.21 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN GLU- 8 10.00 +/- 0.78 0.311% * 0.0542% (0.09 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN LEU 71 14.95 +/- 1.03 0.031% * 0.5463% (0.92 0.02 0.02) = 0.001% HB3 GLN 49 - HN LEU 71 14.03 +/- 0.79 0.043% * 0.3314% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 71 16.08 +/- 0.94 0.017% * 0.5043% (0.85 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN GLU- 8 13.06 +/- 1.30 0.071% * 0.1227% (0.21 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLU- 8 13.57 +/- 1.25 0.054% * 0.1184% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLU- 8 13.63 +/- 1.01 0.052% * 0.1133% (0.19 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 54 16.96 +/- 1.60 0.014% * 0.4002% (0.67 0.02 0.02) = 0.000% QD LYS+ 66 - HN ASP- 54 16.55 +/- 1.55 0.019% * 0.2266% (0.38 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLU- 8 14.83 +/- 1.51 0.049% * 0.0695% (0.12 0.02 0.02) = 0.000% QD LYS+ 69 - HN ASP- 54 16.41 +/- 1.31 0.020% * 0.1645% (0.28 0.02 0.02) = 0.000% QD LYS+ 69 - HN GLU- 8 14.57 +/- 0.82 0.033% * 0.0504% (0.08 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLU- 8 16.48 +/- 1.21 0.017% * 0.0379% (0.06 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 71 22.20 +/- 0.86 0.002% * 0.1686% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 54 25.75 +/- 1.26 0.001% * 0.3695% (0.62 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 71 56.19 +/-10.55 0.000% * 0.5415% (0.91 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 54 59.20 +/-14.49 0.000% * 0.3967% (0.67 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 54 29.32 +/- 1.34 0.000% * 0.1235% (0.21 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 8 54.47 +/-11.75 0.000% * 0.1216% (0.20 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.02 A, kept. Peak 581 (2.91, 8.09, 120.34 ppm): 27 chemical-shift based assignments, quality = 0.729, support = 6.62, residual support = 59.9: HB2 ASP- 70 - HN LEU 71 3.35 +/- 0.23 62.717% * 42.1144% (0.89 1.0 8.62 72.89) = 57.235% kept O HB2 ASP- 54 - HN ASP- 54 3.71 +/- 0.12 34.793% * 56.7199% (0.52 10.0 3.94 42.48) = 42.762% kept HD3 ARG+ 74 - HN LEU 71 8.01 +/- 1.37 0.587% * 0.0993% (0.90 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HN LEU 71 8.10 +/- 1.47 0.507% * 0.0978% (0.89 1.0 0.02 7.43) = 0.001% HE3 LYS+ 58 - HN ASP- 54 7.27 +/- 1.20 1.082% * 0.0147% (0.13 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN LEU 71 11.50 +/- 0.85 0.042% * 0.0978% (0.89 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LEU 71 10.24 +/- 1.50 0.133% * 0.0200% (0.18 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 54 14.55 +/- 1.28 0.011% * 0.0727% (0.66 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLU- 8 12.35 +/- 1.32 0.032% * 0.0204% (0.19 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN LEU 71 15.41 +/- 1.17 0.007% * 0.0736% (0.67 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLU- 8 12.92 +/- 0.59 0.020% * 0.0223% (0.20 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LEU 71 18.53 +/- 1.91 0.003% * 0.0774% (0.70 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLU- 8 14.63 +/- 0.85 0.009% * 0.0220% (0.20 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 54 21.02 +/- 3.71 0.003% * 0.0666% (0.60 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 54 18.61 +/- 1.55 0.002% * 0.0716% (0.65 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 54 19.81 +/- 1.61 0.002% * 0.0716% (0.65 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN LEU 71 16.23 +/- 1.30 0.005% * 0.0200% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLU- 8 16.35 +/- 0.70 0.005% * 0.0220% (0.20 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLU- 8 16.65 +/- 1.12 0.005% * 0.0220% (0.20 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLU- 8 16.55 +/- 1.57 0.006% * 0.0174% (0.16 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLU- 8 16.05 +/- 1.24 0.006% * 0.0165% (0.15 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLU- 8 13.59 +/- 1.18 0.017% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 71 25.16 +/- 1.50 0.000% * 0.0909% (0.83 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 54 24.20 +/- 0.87 0.000% * 0.0716% (0.65 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLU- 8 16.76 +/- 1.40 0.005% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 54 25.31 +/- 1.05 0.000% * 0.0539% (0.49 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 54 26.29 +/- 1.10 0.000% * 0.0147% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 582 (3.73, 8.09, 120.34 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 4.39, residual support = 25.7: O HA2 GLY 53 - HN ASP- 54 3.34 +/- 0.27 99.948% * 98.5315% (0.10 10.0 4.39 25.67) = 100.000% kept HA2 GLY 53 - HN LEU 71 14.79 +/- 2.26 0.025% * 0.1345% (0.14 1.0 0.02 0.02) = 0.000% HA2 GLY 40 - HN GLU- 8 16.99 +/- 1.26 0.007% * 0.1496% (0.16 1.0 0.02 0.02) = 0.000% HA2 GLY 53 - HN GLU- 8 14.24 +/- 1.06 0.020% * 0.0302% (0.03 1.0 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 24.66 +/- 0.69 0.001% * 0.6661% (0.70 1.0 0.02 0.02) = 0.000% HA2 GLY 40 - HN ASP- 54 28.95 +/- 1.52 0.000% * 0.4880% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 583 (0.64, 8.09, 120.34 ppm): 15 chemical-shift based assignments, quality = 0.662, support = 0.749, residual support = 0.737: QB ALA 24 - HN LEU 71 5.13 +/- 0.49 62.009% * 79.0875% (0.67 0.75 0.74) = 98.991% kept QG2 THR 10 - HN GLU- 8 8.27 +/- 0.52 4.038% * 7.3121% (0.04 1.16 0.39) = 0.596% kept QD1 LEU 31 - HN LEU 71 7.60 +/- 0.69 6.746% * 1.0900% (0.35 0.02 0.02) = 0.148% QD1 ILE 48 - HN GLU- 8 7.27 +/- 0.85 9.886% * 0.3432% (0.11 0.02 0.02) = 0.068% QD1 LEU 31 - HN GLU- 8 7.13 +/- 1.07 11.777% * 0.2448% (0.08 0.02 0.02) = 0.058% QG1 VAL 4 - HN LEU 71 10.56 +/- 0.42 0.873% * 2.8029% (0.89 0.02 0.02) = 0.049% QD1 ILE 48 - HN LEU 71 9.95 +/- 0.92 1.527% * 1.5280% (0.48 0.02 0.02) = 0.047% QG1 VAL 4 - HN GLU- 8 9.30 +/- 0.53 1.833% * 0.6296% (0.20 0.02 0.02) = 0.023% QB ALA 24 - HN GLU- 8 10.78 +/- 0.45 0.717% * 0.4737% (0.15 0.02 0.02) = 0.007% QD1 ILE 48 - HN ASP- 54 14.15 +/- 0.63 0.149% * 1.1195% (0.35 0.02 0.02) = 0.003% QB ALA 24 - HN ASP- 54 15.42 +/- 0.81 0.092% * 1.5451% (0.49 0.02 0.02) = 0.003% QG1 VAL 4 - HN ASP- 54 17.60 +/- 0.81 0.040% * 2.0535% (0.65 0.02 0.02) = 0.002% QD1 LEU 31 - HN ASP- 54 15.08 +/- 0.64 0.101% * 0.7986% (0.25 0.02 0.02) = 0.002% QG2 THR 10 - HN LEU 71 15.16 +/- 1.42 0.110% * 0.5606% (0.18 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 54 15.97 +/- 1.78 0.100% * 0.4107% (0.13 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.11 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 584 (8.09, 8.09, 120.34 ppm): 3 diagonal assignments: HN LEU 71 - HN LEU 71 (0.91) kept HN ASP- 54 - HN ASP- 54 (0.49) kept HN GLU- 8 - HN GLU- 8 (0.05) kept Peak 586 (3.21, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.162, support = 1.0, residual support = 7.53: O QB TRP 117 - HN TRP 117 2.54 +/- 0.26 100.000% *100.0000% (0.16 10.0 1.00 7.53) = 100.000% kept Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 587 (4.25, 7.95, 120.51 ppm): 9 chemical-shift based assignments, quality = 0.0503, support = 1.0, residual support = 1.0: O HA ALA 116 - HN TRP 117 2.29 +/- 0.08 100.000% * 97.0102% (0.05 10.0 1.00 1.00) = 100.000% kept HB THR 62 - HN TRP 117 64.66 +/-13.15 0.000% * 0.1400% (0.04 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN TRP 117 66.91 +/-12.54 0.000% * 0.5638% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN TRP 117 45.24 +/- 4.78 0.000% * 0.4565% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN TRP 117 57.68 +/- 8.09 0.000% * 0.6162% (0.16 1.0 0.02 0.02) = 0.000% HA MET 26 - HN TRP 117 64.38 +/-11.35 0.000% * 0.6162% (0.16 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN TRP 117 61.44 +/-12.13 0.000% * 0.2144% (0.06 1.0 0.02 0.02) = 0.000% HB THR 85 - HN TRP 117 59.75 +/-12.33 0.000% * 0.1244% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN TRP 117 69.30 +/-12.90 0.000% * 0.2584% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 588 (7.23, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.0923, support = 0.02, residual support = 0.02: HN MET 46 - HN TRP 117 60.53 +/-11.70 100.000% *100.0000% (0.09 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 55.03 A, eliminated. Peak unassigned. Peak 589 (4.66, 7.95, 120.51 ppm): 7 chemical-shift based assignments, quality = 0.112, support = 0.02, residual support = 0.02: HA LEU 61 - HN TRP 117 64.55 +/-12.77 13.209% * 22.6045% (0.15 0.02 0.02) = 21.915% kept HA ARG+ 47 - HN TRP 117 62.22 +/-12.74 14.890% * 17.7814% (0.12 0.02 0.02) = 19.432% kept HA SER 67 - HN TRP 117 65.54 +/-11.45 11.672% * 22.6045% (0.15 0.02 0.02) = 19.364% kept HA MET 18 - HN TRP 117 63.82 +/-14.94 13.557% * 14.8522% (0.10 0.02 0.02) = 14.778% kept HA PRO 17 - HN TRP 117 63.24 +/-14.93 13.709% * 8.3528% (0.06 0.02 0.02) = 8.404% kept HA SER 27 - HN TRP 117 64.05 +/-11.31 13.700% * 8.3528% (0.06 0.02 0.02) = 8.399% kept HA ASP- 15 - HN TRP 117 62.39 +/-17.26 19.263% * 5.4517% (0.04 0.02 0.02) = 7.707% kept Distance limit 5.50 A violated in 20 structures by 39.00 A, eliminated. Peak unassigned. Peak 590 (7.95, 7.95, 120.51 ppm): 1 diagonal assignment: HN TRP 117 - HN TRP 117 (0.15) kept Peak 591 (1.50, 7.55, 120.06 ppm): 7 chemical-shift based assignments, quality = 0.423, support = 8.16, residual support = 116.0: O HB2 LYS+ 21 - HN LYS+ 21 2.58 +/- 0.43 92.468% * 83.6166% (0.43 10.0 8.17 115.96) = 98.566% kept QD LYS+ 21 - HN LYS+ 21 4.26 +/- 0.34 7.139% * 15.7493% (0.21 1.0 7.67 115.96) = 1.433% kept HG12 ILE 9 - HN LYS+ 21 6.98 +/- 0.50 0.380% * 0.1363% (0.70 1.0 0.02 1.31) = 0.001% QG LYS+ 33 - HN LYS+ 21 13.90 +/- 0.81 0.006% * 0.1464% (0.75 1.0 0.02 0.02) = 0.000% QD LYS+ 32 - HN LYS+ 21 14.33 +/- 0.65 0.005% * 0.0719% (0.37 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 21 17.51 +/- 1.03 0.002% * 0.1322% (0.67 1.0 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 21 19.35 +/- 0.92 0.001% * 0.1474% (0.75 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 592 (4.52, 7.55, 120.06 ppm): 12 chemical-shift based assignments, quality = 0.517, support = 10.7, residual support = 120.5: O HA LYS+ 20 - HN LYS+ 21 2.28 +/- 0.06 99.958% * 99.0777% (0.52 10.0 10.68 120.50) = 100.000% kept HA PRO 23 - HN LYS+ 21 8.51 +/- 0.12 0.038% * 0.1331% (0.70 1.0 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 21 15.33 +/- 1.08 0.001% * 0.1251% (0.65 1.0 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 21 18.35 +/- 1.89 0.001% * 0.1414% (0.74 1.0 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 21 17.25 +/- 0.65 0.001% * 0.0593% (0.31 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN LYS+ 21 24.18 +/- 4.10 0.000% * 0.1047% (0.55 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 21 20.44 +/- 1.05 0.000% * 0.0933% (0.49 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 21 26.97 +/- 7.14 0.001% * 0.0321% (0.17 1.0 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 21 24.98 +/- 4.89 0.000% * 0.0875% (0.46 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 21 25.99 +/- 3.41 0.000% * 0.0875% (0.46 1.0 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 21 20.96 +/- 2.35 0.000% * 0.0223% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 21 26.66 +/- 2.84 0.000% * 0.0360% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.31, 7.55, 120.06 ppm): 11 chemical-shift based assignments, quality = 0.72, support = 8.18, residual support = 116.0: O HB3 LYS+ 21 - HN LYS+ 21 2.76 +/- 0.46 77.598% * 67.1570% (0.74 10.0 8.17 115.96) = 95.591% kept QG LYS+ 21 - HN LYS+ 21 3.70 +/- 0.31 20.284% * 9.5474% (0.26 1.0 8.17 115.96) = 3.552% kept HG2 LYS+ 20 - HN LYS+ 21 5.13 +/- 0.33 2.027% * 23.0476% (0.55 1.0 9.27 120.50) = 0.857% kept HB3 LEU 31 - HN LYS+ 21 10.22 +/- 1.04 0.045% * 0.0153% (0.17 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 21 10.71 +/- 0.73 0.028% * 0.0211% (0.23 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 21 12.31 +/- 0.66 0.011% * 0.0253% (0.28 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 21 14.47 +/- 0.77 0.004% * 0.0471% (0.52 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 21 18.18 +/- 0.96 0.001% * 0.0443% (0.49 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 21 17.51 +/- 1.03 0.001% * 0.0295% (0.32 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 21 23.92 +/- 3.85 0.000% * 0.0443% (0.49 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 21 66.97 +/-12.70 0.000% * 0.0211% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 594 (1.12, 7.55, 120.06 ppm): 9 chemical-shift based assignments, quality = 0.733, support = 11.8, residual support = 120.5: HB3 LYS+ 20 - HN LYS+ 21 3.14 +/- 0.29 90.694% * 72.9626% (0.75 11.92 120.50) = 96.529% kept HG3 LYS+ 20 - HN LYS+ 21 4.74 +/- 0.25 9.017% * 26.3867% (0.37 8.78 120.50) = 3.471% kept QG2 THR 2 - HN LYS+ 21 11.15 +/- 1.27 0.072% * 0.1225% (0.75 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 21 11.08 +/- 0.41 0.053% * 0.1141% (0.70 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 21 11.94 +/- 0.81 0.034% * 0.1141% (0.70 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 21 12.20 +/- 0.66 0.031% * 0.1211% (0.74 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 21 12.31 +/- 0.66 0.031% * 0.1082% (0.66 0.02 0.02) = 0.000% QG2 THR 11 - HN LYS+ 21 11.04 +/- 0.78 0.058% * 0.0464% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 21 14.48 +/- 0.77 0.011% * 0.0245% (0.15 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 595 (7.55, 7.55, 120.06 ppm): 1 diagonal assignment: HN LYS+ 21 - HN LYS+ 21 (0.58) kept Peak 596 (5.38, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 8.9, residual support = 116.0: O HA LYS+ 21 - HN LYS+ 21 2.90 +/- 0.01 99.813% * 99.9607% (0.65 10.0 8.90 115.96) = 100.000% kept HA TYR 5 - HN LYS+ 21 8.34 +/- 0.41 0.187% * 0.0393% (0.26 1.0 0.02 4.50) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 597 (1.78, 7.55, 120.06 ppm): 7 chemical-shift based assignments, quality = 0.747, support = 8.71, residual support = 120.5: HD2 LYS+ 20 - HN LYS+ 21 3.56 +/- 0.76 99.629% * 99.1522% (0.75 8.71 120.50) = 100.000% kept QB GLU- 3 - HN LYS+ 21 11.79 +/- 0.50 0.121% * 0.1840% (0.60 0.02 0.02) = 0.000% QB ARG+ 78 - HN LYS+ 21 11.78 +/- 0.56 0.139% * 0.0639% (0.21 0.02 0.02) = 0.000% QD1 LEU 71 - HN LYS+ 21 12.70 +/- 1.27 0.093% * 0.0784% (0.26 0.02 0.02) = 0.000% HB2 LEU 61 - HN LYS+ 21 18.58 +/- 1.50 0.009% * 0.2253% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 21 18.31 +/- 1.27 0.009% * 0.2253% (0.74 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 21 38.89 +/-10.05 0.001% * 0.0709% (0.23 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 598 (8.73, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 11.2, residual support = 120.5: T HN LYS+ 20 - HN LYS+ 21 4.44 +/- 0.06 99.783% * 99.9209% (0.65 10.00 11.19 120.50) = 100.000% kept HN LYS+ 32 - HN LYS+ 21 12.44 +/- 0.61 0.217% * 0.0791% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 599 (8.53, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 9.3, residual support = 81.4: T HN TYR 22 - HN LYS+ 21 4.39 +/- 0.03 100.000% *100.0000% (0.73 10.00 9.30 81.42) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.88, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.513, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN LYS+ 21 19.13 +/- 1.32 25.989% * 37.6409% (0.65 0.02 0.02) = 47.161% kept HE3 LYS+ 33 - HN LYS+ 21 16.69 +/- 0.97 57.419% * 10.8203% (0.19 0.02 0.02) = 29.953% kept HB3 TYR 100 - HN LYS+ 21 26.98 +/- 6.72 9.760% * 41.8779% (0.73 0.02 0.02) = 19.705% kept HB2 ASP- 54 - HN LYS+ 21 24.36 +/- 1.57 6.832% * 9.6609% (0.17 0.02 0.02) = 3.182% kept Distance limit 5.15 A violated in 20 structures by 9.85 A, eliminated. Peak unassigned. Peak 602 (4.94, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.414, support = 6.03, residual support = 33.3: HA ASP- 6 - HN LYS+ 21 4.95 +/- 0.29 78.140% * 42.8265% (0.31 6.77 43.94) = 72.998% kept HA GLU- 19 - HN LYS+ 21 6.15 +/- 0.11 21.744% * 56.9271% (0.70 4.01 4.49) = 27.002% kept HA ILE 48 - HN LYS+ 21 14.82 +/- 0.64 0.116% * 0.2464% (0.60 0.02 0.02) = 0.001% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 604 (8.90, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.396, support = 10.2, residual support = 33.0: HN LEU 7 - HN LYS+ 21 5.32 +/- 0.22 99.829% * 99.6326% (0.40 10.22 33.04) = 99.999% kept HN VAL 43 - HN LYS+ 21 15.61 +/- 0.82 0.171% * 0.3674% (0.75 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 605 (2.00, 7.55, 120.06 ppm): 13 chemical-shift based assignments, quality = 0.697, support = 3.55, residual support = 4.1: HB2 GLU- 19 - HN LYS+ 21 6.04 +/- 0.19 59.177% * 55.7914% (0.71 3.79 4.49) = 90.275% kept HB ILE 9 - HN LYS+ 21 8.70 +/- 0.55 7.181% * 17.5580% (0.75 1.14 1.31) = 3.447% kept HB3 LYS+ 34 - HN LYS+ 21 9.04 +/- 0.86 6.077% * 20.1255% (0.70 1.40 0.02) = 3.344% kept QB MET 18 - HN LYS+ 21 7.17 +/- 0.13 21.291% * 4.9906% (0.17 1.44 0.02) = 2.905% kept HB3 MET 26 - HN LYS+ 21 10.73 +/- 0.61 2.012% * 0.2702% (0.65 0.02 0.02) = 0.015% HB ILE 79 - HN LYS+ 21 9.88 +/- 0.40 3.182% * 0.1062% (0.26 0.02 0.02) = 0.009% HG2 PRO 17 - HN LYS+ 21 13.02 +/- 0.41 0.604% * 0.1280% (0.31 0.02 0.02) = 0.002% HG3 MET 46 - HN LYS+ 21 15.96 +/- 1.52 0.203% * 0.2702% (0.65 0.02 0.02) = 0.001% QB LYS+ 99 - HN LYS+ 21 22.66 +/- 5.69 0.134% * 0.1062% (0.26 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 21 19.47 +/- 1.44 0.060% * 0.2140% (0.52 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 21 26.67 +/- 6.92 0.036% * 0.3108% (0.75 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 21 24.68 +/- 5.36 0.043% * 0.0422% (0.10 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 21 57.48 +/-12.11 0.000% * 0.0866% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 606 (1.87, 8.49, 119.92 ppm): 11 chemical-shift based assignments, quality = 0.984, support = 5.64, residual support = 76.1: O QB GLU- 60 - HN GLU- 60 2.30 +/- 0.15 99.419% * 99.3610% (0.98 10.0 5.64 76.06) = 99.999% kept HB2 LYS+ 58 - HN GLU- 60 6.22 +/- 0.98 0.532% * 0.0891% (0.88 1.0 0.02 1.15) = 0.000% QB LYS+ 32 - HN GLU- 60 9.94 +/- 1.16 0.022% * 0.0523% (0.52 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 60 15.45 +/- 4.74 0.010% * 0.0603% (0.60 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 60 13.96 +/- 2.64 0.005% * 0.0991% (0.98 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 60 12.24 +/- 1.65 0.008% * 0.0523% (0.52 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 60 16.71 +/- 2.14 0.001% * 0.0563% (0.56 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 60 17.39 +/- 1.22 0.001% * 0.0683% (0.68 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN GLU- 60 21.15 +/- 4.54 0.000% * 0.0830% (0.82 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 60 17.53 +/- 2.87 0.001% * 0.0339% (0.34 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN GLU- 60 25.43 +/- 5.02 0.000% * 0.0445% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 607 (3.68, 8.49, 119.92 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.14, residual support = 28.2: O HA2 GLY 59 - HN GLU- 60 2.77 +/- 0.46 99.995% * 99.9116% (0.96 10.0 4.14 28.23) = 100.000% kept HA VAL 43 - HN GLU- 60 15.16 +/- 1.22 0.005% * 0.0884% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.05 A, kept. Peak 608 (4.41, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 3.91, residual support = 28.2: O HA1 GLY 59 - HN GLU- 60 3.03 +/- 0.51 94.738% * 99.4655% (0.98 10.0 3.91 28.23) = 99.999% kept HA LYS+ 58 - HN GLU- 60 5.93 +/- 1.04 5.011% * 0.0154% (0.15 1.0 0.02 1.15) = 0.001% HA GLN 56 - HN GLU- 60 10.26 +/- 1.31 0.192% * 0.0988% (0.98 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN GLU- 60 11.86 +/- 2.60 0.051% * 0.0564% (0.56 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN GLU- 60 15.70 +/- 1.70 0.006% * 0.0485% (0.48 1.0 0.02 0.02) = 0.000% HB THR 42 - HN GLU- 60 19.19 +/- 1.22 0.002% * 0.0894% (0.88 1.0 0.02 0.02) = 0.000% HA SER 103 - HN GLU- 60 32.61 +/- 6.21 0.000% * 0.0645% (0.64 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLU- 60 56.03 +/-12.76 0.000% * 0.0762% (0.75 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN GLU- 60 41.98 +/- 8.86 0.000% * 0.0605% (0.60 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 60 48.76 +/-11.38 0.000% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.14 A, kept. Peak 609 (8.49, 8.49, 119.92 ppm): 1 diagonal assignment: HN GLU- 60 - HN GLU- 60 (0.95) kept Peak 610 (4.88, 8.49, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.676, support = 4.89, residual support = 76.1: O HA GLU- 60 - HN GLU- 60 2.89 +/- 0.02 99.679% * 99.8490% (0.68 10.0 4.89 76.06) = 100.000% kept HA ILE 79 - HN GLU- 60 7.84 +/- 0.78 0.306% * 0.0224% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN GLU- 60 14.47 +/- 1.23 0.008% * 0.0882% (0.60 1.0 0.02 0.02) = 0.000% HA ASP- 54 - HN GLU- 60 14.59 +/- 1.29 0.007% * 0.0404% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 611 (2.03, 8.49, 119.92 ppm): 13 chemical-shift based assignments, quality = 0.788, support = 4.88, residual support = 76.0: HG3 GLU- 60 - HN GLU- 60 4.15 +/- 0.26 85.481% * 95.9226% (0.79 4.89 76.06) = 99.942% kept HG3 GLN 49 - HN GLU- 60 6.68 +/- 1.63 13.377% * 0.3173% (0.64 0.02 5.95) = 0.052% HB ILE 79 - HN GLU- 60 9.77 +/- 1.10 0.774% * 0.4894% (0.98 0.02 0.02) = 0.005% HG3 MET 46 - HN GLU- 60 12.18 +/- 1.75 0.219% * 0.2975% (0.60 0.02 0.02) = 0.001% QB MET 18 - HN GLU- 60 15.97 +/- 0.60 0.028% * 0.4807% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 60 16.05 +/- 1.68 0.039% * 0.2580% (0.52 0.02 0.02) = 0.000% HB ILE 9 - HN GLU- 60 15.34 +/- 1.32 0.036% * 0.1841% (0.37 0.02 0.02) = 0.000% QG MET 96 - HN GLU- 60 20.01 +/- 4.40 0.012% * 0.4097% (0.82 0.02 0.02) = 0.000% HB VAL 97 - HN GLU- 60 22.11 +/- 5.31 0.008% * 0.4398% (0.88 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLU- 60 22.31 +/- 4.69 0.006% * 0.4894% (0.98 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 60 18.24 +/- 1.54 0.015% * 0.0859% (0.17 0.02 0.02) = 0.000% QG MET 102 - HN GLU- 60 27.84 +/- 5.07 0.003% * 0.1364% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 60 58.63 +/-12.49 0.001% * 0.4894% (0.98 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.02 A, kept. Peak 612 (2.34, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.95, support = 5.03, residual support = 76.1: HG2 GLU- 60 - HN GLU- 60 4.12 +/- 0.69 100.000% *100.0000% (0.95 5.03 76.06) = 100.000% kept Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 614 (6.89, 8.49, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.931, support = 4.76, residual support = 28.2: T HN GLY 59 - HN GLU- 60 3.50 +/- 0.97 99.855% * 99.9527% (0.93 10.00 4.76 28.23) = 100.000% kept HE22 GLN 56 - HN GLU- 60 12.51 +/- 1.55 0.103% * 0.0209% (0.19 1.00 0.02 0.02) = 0.000% HD22 ASN 88 - HN GLU- 60 16.35 +/- 2.43 0.042% * 0.0263% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.79, 8.49, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.398, support = 3.01, residual support = 26.1: QD2 LEU 61 - HN GLU- 60 5.36 +/- 0.99 60.639% * 58.9215% (0.22 3.90 35.78) = 72.870% kept QD2 LEU 28 - HN GLU- 60 6.72 +/- 2.15 33.917% * 39.0417% (0.88 0.64 0.17) = 27.006% kept QD2 LEU 7 - HN GLU- 60 9.51 +/- 1.93 3.673% * 1.2853% (0.93 0.02 0.02) = 0.096% QG2 THR 10 - HN GLU- 60 11.14 +/- 1.81 1.771% * 0.7515% (0.54 0.02 0.02) = 0.027% Distance limit 5.45 A violated in 0 structures by 0.07 A, kept. Peak 616 (1.03, 8.49, 119.92 ppm): 7 chemical-shift based assignments, quality = 0.644, support = 2.99, residual support = 17.2: QG2 THR 62 - HN GLU- 60 4.88 +/- 1.13 39.271% * 90.0935% (0.68 3.15 18.40) = 93.346% kept HB3 LEU 50 - HN GLU- 60 5.05 +/- 1.11 30.085% * 6.9863% (0.19 0.85 0.02) = 5.545% kept QD2 LEU 71 - HN GLU- 60 5.75 +/- 2.13 29.494% * 1.3958% (0.19 0.17 0.02) = 1.086% kept QG2 THR 10 - HN GLU- 60 11.14 +/- 1.81 0.998% * 0.8296% (0.98 0.02 0.02) = 0.022% QG1 VAL 43 - HN GLU- 60 12.48 +/- 1.12 0.131% * 0.1456% (0.17 0.02 0.02) = 0.001% QG1 VAL 38 - HN GLU- 60 15.99 +/- 1.40 0.020% * 0.2073% (0.25 0.02 0.02) = 0.000% QG2 THR 106 - HN GLU- 60 34.63 +/- 7.97 0.001% * 0.3418% (0.40 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.01 A, kept. Peak 617 (0.13, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.908, support = 5.22, residual support = 8.89: QD2 LEU 57 - HN GLU- 60 3.50 +/- 1.20 100.000% *100.0000% (0.91 5.22 8.89) = 100.000% kept Distance limit 5.06 A violated in 0 structures by 0.01 A, kept. Peak 618 (1.58, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.825, support = 1.96, residual support = 3.79: QD LYS+ 58 - HN GLU- 60 6.25 +/- 1.26 21.314% * 29.5635% (0.98 1.90 1.15) = 34.231% kept HB2 LEU 57 - HN GLU- 60 6.40 +/- 1.23 20.320% * 28.7718% (0.91 2.00 8.89) = 31.762% kept HB3 LYS+ 58 - HN GLU- 60 6.34 +/- 1.11 18.908% * 19.5436% (0.45 2.77 1.15) = 20.075% kept HG2 ARG+ 47 - HN GLU- 60 7.79 +/- 1.27 10.466% * 14.9753% (0.98 0.97 0.29) = 8.514% kept HB3 GLN 49 - HN GLU- 60 6.93 +/- 1.10 15.860% * 6.1612% (0.52 0.75 5.95) = 5.308% kept QD LYS+ 66 - HN GLU- 60 8.79 +/- 2.67 12.564% * 0.1520% (0.48 0.02 0.02) = 0.104% QD LYS+ 69 - HN GLU- 60 12.87 +/- 2.52 0.520% * 0.1520% (0.48 0.02 0.02) = 0.004% HG3 LYS+ 34 - HN GLU- 60 18.29 +/- 1.51 0.037% * 0.3014% (0.95 0.02 0.02) = 0.001% HB3 LEU 37 - HN GLU- 60 22.35 +/- 1.34 0.009% * 0.0779% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 60 55.06 +/-11.80 0.002% * 0.3014% (0.95 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.05 A, kept. Peak 619 (3.33, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.609, support = 4.61, residual support = 37.7: QB TYR 77 - HN ARG+ 78 2.80 +/- 0.17 99.602% * 99.0494% (0.61 4.61 37.73) = 99.999% kept HB2 HIS 80 - HN ARG+ 78 7.63 +/- 0.50 0.263% * 0.1746% (0.25 0.02 0.76) = 0.000% HA ARG+ 74 - HN ARG+ 78 9.10 +/- 0.31 0.096% * 0.3725% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 74 - HN ARG+ 78 10.78 +/- 0.72 0.038% * 0.4035% (0.57 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 620 (8.80, 8.80, 119.90 ppm): 1 diagonal assignment: HN ARG+ 78 - HN ARG+ 78 (0.59) kept Peak 621 (4.44, 8.80, 119.90 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 4.46, residual support = 37.7: O HA TYR 77 - HN ARG+ 78 2.37 +/- 0.06 99.990% * 99.8141% (0.65 10.0 4.46 37.73) = 100.000% kept HA SER 103 - HN ARG+ 78 33.71 +/-10.39 0.009% * 0.0344% (0.22 1.0 0.02 0.02) = 0.000% HA MET 102 - HN ARG+ 78 32.10 +/- 9.00 0.002% * 0.0731% (0.48 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 78 42.74 +/-12.59 0.000% * 0.0378% (0.25 1.0 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 78 22.47 +/- 0.93 0.000% * 0.0155% (0.10 1.0 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 78 57.31 +/-14.32 0.000% * 0.0251% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.76, 8.80, 119.90 ppm): 10 chemical-shift based assignments, quality = 0.609, support = 5.19, residual support = 67.9: O QB ARG+ 78 - HN ARG+ 78 2.38 +/- 0.14 99.957% * 99.4207% (0.61 10.0 5.19 67.95) = 100.000% kept QD1 LEU 71 - HN ARG+ 78 10.41 +/- 0.92 0.019% * 0.1039% (0.64 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN ARG+ 78 10.76 +/- 0.83 0.014% * 0.0782% (0.48 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN ARG+ 78 13.76 +/- 1.18 0.003% * 0.0653% (0.40 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ARG+ 78 14.44 +/- 0.82 0.002% * 0.0443% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ARG+ 78 16.17 +/- 1.95 0.001% * 0.0404% (0.25 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ARG+ 78 17.95 +/- 0.65 0.001% * 0.0740% (0.45 1.0 0.02 0.02) = 0.000% QB GLU- 3 - HN ARG+ 78 14.55 +/- 0.50 0.002% * 0.0189% (0.12 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN ARG+ 78 41.39 +/-12.05 0.000% * 0.1019% (0.62 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN ARG+ 78 20.80 +/- 1.04 0.000% * 0.0524% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 623 (6.93, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 4.91, residual support = 37.7: QD TYR 77 - HN ARG+ 78 3.55 +/- 0.39 99.808% * 99.3800% (0.65 4.91 37.73) = 99.999% kept QD TYR 22 - HN ARG+ 78 10.47 +/- 0.58 0.187% * 0.4050% (0.65 0.02 0.02) = 0.001% HD22 ASN 88 - HN ARG+ 78 20.10 +/- 2.93 0.005% * 0.2150% (0.35 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 624 (9.78, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.636, support = 8.28, residual support = 48.0: T HN PHE 51 - HN ARG+ 78 3.18 +/- 0.44 100.000% *100.0000% (0.64 10.00 8.28 48.04) = 100.000% kept Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.98, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.453, support = 2.75, residual support = 2.75: HB2 ASP- 52 - HN ARG+ 78 4.74 +/- 1.04 97.487% * 96.7911% (0.45 2.75 2.75) = 99.990% kept HB2 ASP- 55 - HN ARG+ 78 10.70 +/- 1.19 1.956% * 0.3167% (0.20 0.02 0.02) = 0.007% HE2 LYS+ 32 - HN ARG+ 78 16.45 +/- 1.42 0.152% * 0.9707% (0.62 0.02 0.02) = 0.002% HD3 ARG+ 47 - HN ARG+ 78 14.71 +/- 1.31 0.167% * 0.4995% (0.32 0.02 0.02) = 0.001% HB3 PHE 91 - HN ARG+ 78 21.58 +/- 3.49 0.041% * 0.9903% (0.64 0.02 0.02) = 0.000% HG2 MET 26 - HN ARG+ 78 15.31 +/- 1.03 0.159% * 0.2285% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - HN ARG+ 78 29.49 +/- 7.89 0.039% * 0.2031% (0.13 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 7 structures by 0.67 A, kept. Peak 626 (5.70, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 6.05, residual support = 67.9: O HA ARG+ 78 - HN ARG+ 78 2.90 +/- 0.01 100.000% *100.0000% (0.65 10.0 6.05 67.95) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 627 (2.73, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.477, support = 6.1, residual support = 47.8: HB3 PHE 51 - HN ARG+ 78 4.93 +/- 1.20 93.443% * 94.3292% (0.48 6.12 48.04) = 99.592% kept HB2 TYR 5 - HN ARG+ 78 8.58 +/- 0.56 6.529% * 5.5261% (0.40 0.43 0.02) = 0.408% HB2 ASP- 93 - HN ARG+ 78 23.00 +/- 3.93 0.028% * 0.1447% (0.22 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 5 structures by 0.60 A, kept. Peak 628 (1.28, 8.80, 119.90 ppm): 11 chemical-shift based assignments, quality = 0.492, support = 6.0, residual support = 23.1: HG LEU 50 - HN ARG+ 78 3.63 +/- 0.52 78.274% * 44.1279% (0.45 6.19 11.00) = 80.571% kept HG13 ILE 79 - HN ARG+ 78 5.15 +/- 0.73 15.265% * 54.4015% (0.66 5.25 73.71) = 19.371% kept HB3 LYS+ 58 - HN ARG+ 78 5.81 +/- 0.56 5.648% * 0.4232% (0.17 0.16 0.02) = 0.056% QG LYS+ 99 - HN ARG+ 78 24.58 +/- 6.95 0.320% * 0.2072% (0.66 0.02 0.02) = 0.002% QG2 THR 10 - HN ARG+ 78 11.15 +/- 1.20 0.178% * 0.0962% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 78 11.36 +/- 0.82 0.113% * 0.1011% (0.32 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 78 11.68 +/- 0.69 0.084% * 0.1344% (0.43 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 78 13.13 +/- 0.70 0.043% * 0.1663% (0.53 0.02 0.02) = 0.000% HG12 ILE 48 - HN ARG+ 78 12.02 +/- 0.77 0.070% * 0.0641% (0.20 0.02 0.02) = 0.000% QG LYS+ 92 - HN ARG+ 78 21.86 +/- 3.40 0.004% * 0.0708% (0.22 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 78 54.91 +/-12.34 0.000% * 0.2072% (0.66 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 629 (7.60, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 4.88, residual support = 37.7: T HN TYR 77 - HN ARG+ 78 4.60 +/- 0.03 97.574% * 99.7568% (0.62 10.00 4.88 37.73) = 99.997% kept HN ASP- 75 - HN ARG+ 78 9.00 +/- 0.16 1.769% * 0.1055% (0.66 1.00 0.02 0.02) = 0.002% HE21 GLN 56 - HN ARG+ 78 11.26 +/- 1.24 0.635% * 0.1018% (0.64 1.00 0.02 0.02) = 0.001% HD21 ASN 88 - HN ARG+ 78 20.02 +/- 2.90 0.021% * 0.0360% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 630 (0.80, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 4.86, residual support = 8.19: QD2 LEU 7 - HN ARG+ 78 4.35 +/- 0.43 98.578% * 99.0832% (0.62 4.86 8.19) = 99.996% kept QD2 LEU 28 - HN ARG+ 78 11.18 +/- 1.62 0.478% * 0.4222% (0.65 0.02 0.02) = 0.002% QD2 LEU 61 - HN ARG+ 78 11.18 +/- 1.43 0.508% * 0.2439% (0.37 0.02 0.02) = 0.001% QG2 THR 10 - HN ARG+ 78 11.15 +/- 1.20 0.436% * 0.2507% (0.38 0.02 0.02) = 0.001% Distance limit 5.01 A violated in 0 structures by 0.02 A, kept. Peak 631 (1.46, 8.80, 119.90 ppm): 5 chemical-shift based assignments, quality = 0.441, support = 5.01, residual support = 68.8: HG2 ARG+ 78 - HN ARG+ 78 4.26 +/- 0.56 70.845% * 38.5269% (0.37 5.19 67.95) = 75.130% kept HG12 ILE 79 - HN ARG+ 78 5.87 +/- 0.70 14.781% * 59.1763% (0.65 4.60 73.71) = 24.076% kept HB3 LYS+ 58 - HN ARG+ 78 5.81 +/- 0.56 14.111% * 2.0412% (0.65 0.16 0.02) = 0.793% kept HG13 ILE 9 - HN ARG+ 78 12.08 +/- 1.13 0.194% * 0.1176% (0.30 0.02 0.02) = 0.001% HB2 LYS+ 21 - HN ARG+ 78 13.80 +/- 0.63 0.069% * 0.1380% (0.35 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 632 (5.19, 8.80, 119.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 633 (1.10, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.53, support = 0.02, residual support = 0.02: QG2 THR 11 - HN ARG+ 78 10.21 +/- 2.07 33.860% * 21.1899% (0.59 0.02 0.02) = 47.630% kept QG2 THR 10 - HN ARG+ 78 11.15 +/- 1.20 17.452% * 21.9661% (0.61 0.02 0.02) = 25.449% kept QB ALA 81 - HN ARG+ 78 9.57 +/- 0.22 32.042% * 5.8916% (0.16 0.02 0.02) = 12.532% kept HG3 LYS+ 20 - HN ARG+ 78 12.97 +/- 1.23 6.302% * 18.9194% (0.53 0.02 0.02) = 7.915% kept HG3 LYS+ 32 - HN ARG+ 78 14.65 +/- 1.16 2.626% * 23.5751% (0.66 0.02 0.02) = 4.110% kept HB3 LYS+ 20 - HN ARG+ 78 12.98 +/- 0.45 5.303% * 5.2603% (0.15 0.02 0.02) = 1.852% kept QG2 THR 2 - HN ARG+ 78 15.04 +/- 1.16 2.415% * 3.1976% (0.09 0.02 0.02) = 0.513% kept Distance limit 5.17 A violated in 20 structures by 2.69 A, eliminated. Peak unassigned. Peak 634 (5.53, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.848, support = 6.05, residual support = 62.8: O HA ILE 9 - HN THR 10 2.32 +/- 0.11 100.000% *100.0000% (0.85 10.0 6.05 62.77) = 100.000% kept Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 635 (9.46, 9.47, 119.43 ppm): 1 diagonal assignment: HN THR 10 - HN THR 10 (0.92) kept Peak 636 (0.84, 9.47, 119.43 ppm): 13 chemical-shift based assignments, quality = 0.897, support = 5.25, residual support = 59.6: QG2 ILE 9 - HN THR 10 2.54 +/- 0.62 65.384% * 32.5962% (0.97 4.81 62.77) = 69.493% kept QG2 THR 10 - HN THR 10 3.38 +/- 0.61 23.944% * 31.7145% (0.69 6.52 50.36) = 24.760% kept QD1 ILE 9 - HN THR 10 3.98 +/- 0.39 5.069% * 33.9499% (0.92 5.25 62.77) = 5.611% kept QG2 ILE 79 - HN THR 10 4.58 +/- 0.60 4.229% * 0.9505% (0.90 0.15 0.12) = 0.131% QG2 VAL 39 - HN THR 10 5.96 +/- 1.39 1.017% * 0.1365% (0.97 0.02 1.94) = 0.005% QG2 VAL 84 - HN THR 10 9.26 +/- 0.68 0.036% * 0.1294% (0.92 0.02 0.29) = 0.000% QD1 LEU 68 - HN THR 10 9.44 +/- 0.82 0.036% * 0.0993% (0.71 0.02 0.02) = 0.000% QD2 LEU 37 - HN THR 10 9.01 +/- 1.50 0.040% * 0.0885% (0.63 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 10 7.81 +/- 0.59 0.124% * 0.0240% (0.17 0.02 0.02) = 0.000% QG1 VAL 84 - HN THR 10 10.85 +/- 0.83 0.020% * 0.1341% (0.96 0.02 0.29) = 0.000% QD2 LEU 61 - HN THR 10 10.44 +/- 1.81 0.080% * 0.0211% (0.15 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 10 10.60 +/- 0.78 0.018% * 0.0467% (0.33 0.02 0.02) = 0.000% HG LEU 71 - HN THR 10 14.49 +/- 1.30 0.003% * 0.1095% (0.78 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.04, 9.47, 119.43 ppm): 5 chemical-shift based assignments, quality = 0.88, support = 6.09, residual support = 50.5: QG2 THR 10 - HN THR 10 3.38 +/- 0.61 36.352% * 92.8871% (0.97 6.52 50.36) = 88.833% kept QB ALA 81 - HN THR 10 3.01 +/- 0.64 63.563% * 6.6774% (0.17 2.66 51.57) = 11.166% kept HB3 LEU 50 - HN THR 10 11.05 +/- 0.98 0.033% * 0.1858% (0.63 0.02 0.02) = 0.000% QD2 LEU 71 - HN THR 10 11.98 +/- 1.23 0.031% * 0.1858% (0.63 0.02 0.02) = 0.000% QG2 THR 62 - HN THR 10 12.15 +/- 2.31 0.021% * 0.0639% (0.22 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 639 (4.84, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 5.4, residual support = 50.4: O HA THR 10 - HN THR 10 2.65 +/- 0.20 99.455% * 99.7892% (0.85 10.0 5.40 50.36) = 100.000% kept HA ILE 79 - HN THR 10 7.48 +/- 1.01 0.436% * 0.0605% (0.51 1.0 0.02 0.12) = 0.000% HA ASN 12 - HN THR 10 9.17 +/- 1.02 0.107% * 0.1110% (0.94 1.0 0.02 38.97) = 0.000% HA ASP- 54 - HN THR 10 19.69 +/- 2.45 0.002% * 0.0392% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 640 (2.02, 9.47, 119.43 ppm): 14 chemical-shift based assignments, quality = 0.707, support = 6.36, residual support = 57.2: HB ILE 9 - HN THR 10 3.91 +/- 0.53 72.657% * 52.0188% (0.71 6.66 62.77) = 87.592% kept QB MET 18 - HN THR 10 5.43 +/- 0.70 12.724% * 37.2477% (0.71 4.77 19.97) = 10.983% kept HB ILE 79 - HN THR 10 6.35 +/- 0.86 7.554% * 5.3506% (0.85 0.57 0.12) = 0.937% kept HG3 MET 46 - HN THR 10 6.63 +/- 1.03 5.161% * 4.0289% (0.90 0.41 21.39) = 0.482% HB3 LYS+ 34 - HN THR 10 9.03 +/- 1.63 0.940% * 0.1867% (0.85 0.02 0.02) = 0.004% HG3 GLN 49 - HN THR 10 9.85 +/- 1.49 0.450% * 0.0664% (0.30 0.02 0.02) = 0.001% HG3 GLU- 60 - HN THR 10 12.60 +/- 2.46 0.115% * 0.2148% (0.97 0.02 0.02) = 0.001% HB2 GLU- 19 - HN THR 10 10.42 +/- 0.71 0.242% * 0.0965% (0.44 0.02 0.02) = 0.001% HB3 MET 26 - HN THR 10 12.52 +/- 0.99 0.091% * 0.0734% (0.33 0.02 0.02) = 0.000% QB LYS+ 99 - HN THR 10 19.31 +/- 4.30 0.017% * 0.1867% (0.85 0.02 0.02) = 0.000% QG MET 96 - HN THR 10 17.38 +/- 3.11 0.024% * 0.1048% (0.48 0.02 0.02) = 0.000% HB VAL 97 - HN THR 10 19.48 +/- 4.01 0.020% * 0.1219% (0.55 0.02 0.02) = 0.000% QG MET 102 - HN THR 10 24.27 +/- 5.57 0.004% * 0.1306% (0.59 0.02 0.02) = 0.000% HB VAL 114 - HN THR 10 55.41 +/-11.53 0.000% * 0.1724% (0.78 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 641 (1.47, 9.47, 119.43 ppm): 7 chemical-shift based assignments, quality = 0.204, support = 5.7, residual support = 61.8: HG13 ILE 9 - HN THR 10 4.36 +/- 0.69 89.195% * 67.1843% (0.19 5.79 62.77) = 98.430% kept HG12 ILE 79 - HN THR 10 8.19 +/- 0.74 3.126% * 29.7441% (0.92 0.54 0.12) = 1.527% kept HG2 ARG+ 78 - HN THR 10 9.55 +/- 1.78 4.298% * 0.3262% (0.27 0.02 0.02) = 0.023% HB3 ARG+ 47 - HN THR 10 9.36 +/- 1.17 2.556% * 0.2612% (0.22 0.02 6.61) = 0.011% QG LYS+ 33 - HN THR 10 10.62 +/- 1.47 0.536% * 0.3621% (0.30 0.02 0.52) = 0.003% HB3 LYS+ 58 - HN THR 10 13.66 +/- 1.12 0.148% * 1.1423% (0.95 0.02 0.02) = 0.003% HB2 LYS+ 21 - HN THR 10 13.16 +/- 0.43 0.140% * 0.9799% (0.82 0.02 0.02) = 0.002% Distance limit 4.85 A violated in 0 structures by 0.09 A, kept. Peak 642 (8.69, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 5.36, residual support = 51.6: T HN ALA 81 - HN THR 10 3.88 +/- 1.43 99.907% * 99.8886% (0.88 10.00 5.36 51.57) = 100.000% kept HN SER 67 - HN THR 10 16.92 +/- 1.18 0.093% * 0.1114% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 2 structures by 0.18 A, kept. Peak 643 (4.57, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.514, support = 5.4, residual support = 50.4: O HB THR 10 - HN THR 10 2.64 +/- 0.37 99.999% * 99.7627% (0.51 10.0 5.40 50.36) = 100.000% kept HA TYR 100 - HN THR 10 23.46 +/- 5.09 0.001% * 0.0527% (0.27 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 10 33.54 +/- 7.78 0.000% * 0.0923% (0.48 1.0 0.02 0.02) = 0.000% HA ASP- 112 - HN THR 10 50.57 +/-11.45 0.000% * 0.0923% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 645 (9.18, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.816, support = 0.02, residual support = 0.117: T HN ILE 79 - HN THR 10 7.19 +/- 1.00 100.000% *100.0000% (0.82 10.00 0.02 0.12) = 100.000% kept Distance limit 4.84 A violated in 17 structures by 2.34 A, eliminated. Peak unassigned. Peak 646 (8.36, 9.47, 119.43 ppm): 10 chemical-shift based assignments, quality = 0.943, support = 5.67, residual support = 61.6: T HN THR 11 - HN THR 10 4.44 +/- 0.41 95.793% * 99.5171% (0.94 10.00 5.67 61.58) = 99.998% kept HN ASP- 83 - HN THR 10 8.20 +/- 1.11 3.411% * 0.0387% (0.37 1.00 0.02 3.46) = 0.001% HN LEU 50 - HN THR 10 10.88 +/- 1.13 0.567% * 0.0257% (0.24 1.00 0.02 0.02) = 0.000% HN ASN 88 - HN THR 10 13.70 +/- 1.84 0.171% * 0.0749% (0.71 1.00 0.02 0.02) = 0.000% HN VAL 4 - HN THR 10 17.73 +/- 0.73 0.027% * 0.0462% (0.44 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HN THR 10 19.30 +/- 0.93 0.016% * 0.0625% (0.59 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 10 24.23 +/- 5.68 0.009% * 0.0387% (0.37 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 10 30.19 +/- 7.15 0.003% * 0.0826% (0.78 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HN THR 10 32.87 +/- 7.57 0.002% * 0.0749% (0.71 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 10 49.89 +/-11.20 0.000% * 0.0387% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 647 (9.61, 9.47, 119.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (0.72, 9.47, 119.43 ppm): 9 chemical-shift based assignments, quality = 0.454, support = 5.12, residual support = 35.4: QG2 THR 10 - HN THR 10 3.38 +/- 0.61 51.756% * 64.1155% (0.37 6.52 50.36) = 68.485% kept QD2 LEU 35 - HN THR 10 3.95 +/- 1.20 44.409% * 34.3678% (0.63 2.06 2.90) = 31.499% kept QG2 ILE 48 - HN THR 10 6.84 +/- 0.99 1.328% * 0.2921% (0.55 0.02 0.27) = 0.008% QD1 ILE 79 - HN THR 10 7.00 +/- 0.73 0.690% * 0.2714% (0.51 0.02 0.12) = 0.004% QD1 LEU 61 - HN THR 10 9.86 +/- 2.04 1.242% * 0.0796% (0.15 0.02 0.02) = 0.002% QG2 VAL 73 - HN THR 10 8.86 +/- 0.83 0.186% * 0.2511% (0.48 0.02 0.02) = 0.001% QG1 VAL 82 - HN THR 10 7.67 +/- 0.89 0.344% * 0.0796% (0.15 0.02 15.19) = 0.001% QD1 LEU 57 - HN THR 10 11.48 +/- 1.95 0.036% * 0.2714% (0.51 0.02 0.02) = 0.000% QG2 VAL 4 - HN THR 10 14.51 +/- 0.81 0.008% * 0.2714% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 649 (1.91, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.954, support = 7.39, residual support = 135.2: O HB2 LYS+ 66 - HN LYS+ 66 2.60 +/- 0.42 99.890% * 99.5141% (0.95 10.0 7.39 135.23) = 100.000% kept QB GLU- 94 - HN LYS+ 66 17.35 +/- 7.58 0.035% * 0.0925% (0.89 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LYS+ 66 11.06 +/- 0.62 0.026% * 0.1022% (0.98 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 66 20.02 +/- 7.23 0.034% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LYS+ 66 13.72 +/- 1.61 0.010% * 0.0625% (0.60 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 66 19.47 +/- 1.75 0.002% * 0.0708% (0.68 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 66 23.83 +/- 6.36 0.001% * 0.0502% (0.48 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 66 20.23 +/- 3.06 0.001% * 0.0352% (0.34 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 66 18.86 +/- 0.95 0.001% * 0.0287% (0.27 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 66 21.74 +/- 0.92 0.001% * 0.0257% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.03 A, kept. Peak 650 (4.34, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.936, support = 6.95, residual support = 111.0: O HA LYS+ 66 - HN LYS+ 66 2.80 +/- 0.17 71.902% * 55.1882% (0.98 10.0 7.43 135.23) = 76.500% kept O HA ALA 65 - HN LYS+ 66 3.33 +/- 0.29 27.339% * 44.5858% (0.79 10.0 5.39 32.01) = 23.500% kept HA ASN 29 - HN LYS+ 66 7.68 +/- 0.79 0.227% * 0.0557% (0.99 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 66 7.01 +/- 0.33 0.306% * 0.0293% (0.52 1.0 0.02 79.09) = 0.000% HA SER 95 - HN LYS+ 66 19.18 +/-10.45 0.183% * 0.0229% (0.41 1.0 0.02 0.14) = 0.000% HA LYS+ 69 - HN LYS+ 66 10.09 +/- 0.43 0.035% * 0.0537% (0.95 1.0 0.02 4.65) = 0.000% HA ASP- 75 - HN LYS+ 66 16.00 +/- 0.70 0.002% * 0.0338% (0.60 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 66 13.98 +/- 0.40 0.005% * 0.0098% (0.17 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 66 21.50 +/- 1.08 0.000% * 0.0209% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 651 (7.38, 7.38, 119.16 ppm): 1 diagonal assignment: HN LYS+ 66 - HN LYS+ 66 (0.98) kept Peak 652 (7.99, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 6.78, residual support = 32.0: T HN ALA 65 - HN LYS+ 66 1.99 +/- 0.58 99.991% * 99.8205% (0.94 10.00 6.78 32.01) = 100.000% kept HN ALA 24 - HN LYS+ 66 11.85 +/- 0.60 0.009% * 0.0725% (0.68 1.00 0.02 0.02) = 0.000% HD21 ASN 12 - HN LYS+ 66 20.46 +/- 1.84 0.000% * 0.0597% (0.56 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN LYS+ 66 43.36 +/- 9.22 0.000% * 0.0473% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 653 (1.41, 7.38, 119.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.71, residual support = 60.6: QB ALA 65 - HN LYS+ 66 3.22 +/- 0.34 74.501% * 46.9092% (0.99 5.06 32.01) = 72.342% kept HG3 LYS+ 66 - HN LYS+ 66 4.02 +/- 0.54 25.455% * 52.4900% (0.76 7.39 135.23) = 27.658% kept HB3 LYS+ 58 - HN LYS+ 66 14.27 +/- 1.30 0.013% * 0.1732% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN LYS+ 66 14.56 +/- 1.11 0.010% * 0.1349% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN LYS+ 66 15.14 +/- 1.38 0.009% * 0.1127% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 14.65 +/- 1.46 0.011% * 0.0323% (0.17 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 66 18.58 +/- 0.92 0.002% * 0.0904% (0.48 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 66 63.77 +/-11.10 0.000% * 0.0573% (0.31 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.77, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.899, support = 7.14, residual support = 132.8: O HB3 LYS+ 66 - HN LYS+ 66 3.13 +/- 0.52 65.688% * 94.0087% (0.91 10.0 7.28 135.23) = 97.087% kept QD1 LEU 71 - HN LYS+ 66 3.69 +/- 0.59 33.047% * 5.6051% (0.44 1.0 2.46 50.98) = 2.912% kept HB2 LEU 61 - HN LYS+ 66 8.04 +/- 1.31 0.258% * 0.1018% (0.99 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 66 6.41 +/- 0.63 0.971% * 0.0202% (0.20 1.0 0.02 50.98) = 0.000% QB GLU- 3 - HN LYS+ 66 12.49 +/- 1.05 0.018% * 0.0700% (0.68 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LYS+ 66 13.62 +/- 1.89 0.014% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HN LYS+ 66 16.29 +/- 0.72 0.003% * 0.0382% (0.37 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LYS+ 66 19.63 +/- 1.03 0.001% * 0.0963% (0.94 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 66 39.19 +/- 8.73 0.001% * 0.0419% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.93, 7.38, 119.16 ppm): 13 chemical-shift based assignments, quality = 0.792, support = 4.54, residual support = 10.8: HB2 ASP- 63 - HN LYS+ 66 3.62 +/- 1.34 82.168% * 45.9054% (0.79 4.42 10.07) = 81.901% kept HB2 ASP- 70 - HN LYS+ 66 5.70 +/- 0.68 15.809% * 52.7066% (0.79 5.08 13.87) = 18.092% kept HB2 ASP- 30 - HN LYS+ 66 8.38 +/- 0.82 1.168% * 0.2076% (0.79 0.02 0.02) = 0.005% HE2 LYS+ 33 - HN LYS+ 66 11.76 +/- 1.37 0.179% * 0.1781% (0.68 0.02 0.02) = 0.001% HG2 MET 26 - HN LYS+ 66 9.71 +/- 1.13 0.328% * 0.0647% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN LYS+ 66 10.96 +/- 1.05 0.246% * 0.0577% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 66 14.31 +/- 1.59 0.059% * 0.1364% (0.52 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 66 14.92 +/- 1.57 0.029% * 0.1781% (0.68 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 66 18.41 +/- 1.18 0.008% * 0.1162% (0.44 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 66 26.67 +/- 1.34 0.001% * 0.2325% (0.89 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 66 41.14 +/- 8.21 0.002% * 0.1066% (0.41 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 66 23.15 +/- 2.08 0.002% * 0.0647% (0.25 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 66 23.57 +/- 1.68 0.002% * 0.0454% (0.17 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 1 structures by 0.07 A, kept. Peak 656 (1.58, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.56, support = 6.9, residual support = 135.2: QD LYS+ 66 - HN LYS+ 66 3.82 +/- 0.65 98.741% * 96.7103% (0.56 6.90 135.23) = 99.996% kept QD LYS+ 69 - HN LYS+ 66 9.24 +/- 0.85 0.831% * 0.2035% (0.41 0.02 4.65) = 0.002% QD LYS+ 58 - HN LYS+ 66 12.73 +/- 1.87 0.152% * 0.4940% (0.99 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN LYS+ 66 13.52 +/- 1.05 0.083% * 0.4951% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 66 14.23 +/- 1.14 0.064% * 0.4570% (0.91 0.02 0.02) = 0.000% HB3 GLN 49 - HN LYS+ 66 15.07 +/- 1.18 0.043% * 0.3003% (0.60 0.02 0.02) = 0.000% HB2 LEU 57 - HN LYS+ 66 16.22 +/- 1.89 0.026% * 0.4778% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 66 14.27 +/- 1.30 0.054% * 0.2185% (0.44 0.02 0.02) = 0.000% HB3 LEU 37 - HN LYS+ 66 20.12 +/- 0.75 0.006% * 0.1528% (0.31 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 66 54.10 +/-10.00 0.000% * 0.4907% (0.98 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.24 A, kept. Peak 657 (0.83, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 5.41, residual support = 51.0: HG LEU 71 - HN LYS+ 66 4.11 +/- 0.52 94.306% * 97.8155% (0.98 5.41 50.98) = 99.989% kept QD2 LEU 61 - HN LYS+ 66 8.29 +/- 1.21 2.874% * 0.1919% (0.52 0.02 0.02) = 0.006% QG2 ILE 79 - HN LYS+ 66 9.99 +/- 0.69 0.600% * 0.3366% (0.91 0.02 0.02) = 0.002% QD1 LEU 68 - HN LYS+ 66 8.34 +/- 0.59 1.623% * 0.1014% (0.27 0.02 2.91) = 0.002% QG2 VAL 84 - HN LYS+ 66 13.34 +/- 1.02 0.120% * 0.3271% (0.89 0.02 0.02) = 0.000% QG2 ILE 9 - HN LYS+ 66 13.96 +/- 1.89 0.131% * 0.2359% (0.64 0.02 0.02) = 0.000% QD1 ILE 9 - HN LYS+ 66 13.36 +/- 1.03 0.115% * 0.1919% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 66 14.24 +/- 1.19 0.086% * 0.2212% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 14.65 +/- 1.46 0.076% * 0.2469% (0.67 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 66 16.67 +/- 1.00 0.029% * 0.2505% (0.68 0.02 0.02) = 0.000% QD2 LEU 37 - HN LYS+ 66 16.43 +/- 1.54 0.039% * 0.0812% (0.22 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.07 A, kept. Peak 658 (8.68, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.954, support = 7.09, residual support = 79.1: T HN SER 67 - HN LYS+ 66 4.10 +/- 0.59 99.937% * 99.9004% (0.95 10.00 7.09 79.09) = 100.000% kept HN ALA 81 - HN LYS+ 66 16.23 +/- 1.13 0.035% * 0.0791% (0.76 1.00 0.02 0.02) = 0.000% HN VAL 84 - HN LYS+ 66 17.22 +/- 1.25 0.027% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 659 (1.06, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 6.29, residual support = 51.0: QD2 LEU 71 - HN LYS+ 66 3.37 +/- 0.61 99.789% * 99.1423% (0.98 6.29 50.98) = 99.999% kept HB3 LEU 50 - HN LYS+ 66 11.97 +/- 0.87 0.077% * 0.3153% (0.98 0.02 0.02) = 0.000% QB ALA 81 - HN LYS+ 66 12.01 +/- 1.20 0.094% * 0.2310% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 14.65 +/- 1.46 0.040% * 0.3115% (0.97 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 660 (3.87, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.912, support = 4.2, residual support = 64.4: HB3 SER 67 - HN LYS+ 66 6.26 +/- 0.48 51.503% * 65.7357% (0.91 4.90 79.09) = 81.064% kept QB SER 95 - HN LYS+ 66 16.82 +/- 9.89 26.179% * 17.9542% (0.97 1.26 0.14) = 11.254% kept HA LEU 68 - HN LYS+ 66 7.18 +/- 0.64 21.521% * 14.9029% (0.83 1.23 2.91) = 7.680% kept HA LYS+ 33 - HN LYS+ 66 13.06 +/- 0.70 0.557% * 0.0898% (0.31 0.02 0.02) = 0.001% HB3 SER 45 - HN LYS+ 66 17.26 +/- 1.28 0.111% * 0.2430% (0.83 0.02 0.02) = 0.001% HA VAL 39 - HN LYS+ 66 21.10 +/- 0.92 0.033% * 0.2903% (0.99 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 66 21.33 +/- 0.71 0.029% * 0.2852% (0.97 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 66 20.74 +/- 0.77 0.035% * 0.0725% (0.25 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 66 24.02 +/- 1.71 0.017% * 0.0809% (0.27 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 66 42.86 +/- 8.39 0.004% * 0.2808% (0.95 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 66 27.67 +/- 5.98 0.010% * 0.0648% (0.22 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 7 structures by 0.48 A, kept. Peak 661 (2.52, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 3.21, residual support = 10.1: HB3 ASP- 63 - HN LYS+ 66 4.44 +/- 0.76 93.524% * 98.7187% (0.79 3.21 10.07) = 99.955% kept QB MET 96 - HN LYS+ 66 18.04 +/- 8.19 3.861% * 0.6151% (0.79 0.02 0.02) = 0.026% HB3 ASP- 30 - HN LYS+ 66 8.80 +/- 0.98 2.615% * 0.6663% (0.86 0.02 0.02) = 0.019% Distance limit 4.85 A violated in 0 structures by 0.17 A, kept. Peak 662 (2.09, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 1.67, residual support = 6.87: HB2 LEU 28 - HN LYS+ 66 3.71 +/- 0.88 99.870% * 97.9610% (0.99 1.67 6.87) = 99.999% kept HB VAL 43 - HN LYS+ 66 14.76 +/- 1.76 0.054% * 0.5262% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN LYS+ 66 14.17 +/- 0.91 0.067% * 0.3623% (0.31 0.02 0.02) = 0.000% HG3 GLN 56 - HN LYS+ 66 20.89 +/- 1.98 0.009% * 1.1505% (0.97 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.02 A, kept. Peak 663 (4.70, 7.38, 119.16 ppm): 5 chemical-shift based assignments, quality = 0.825, support = 4.21, residual support = 5.87: HA ASP- 63 - HN LYS+ 66 5.67 +/- 0.77 30.362% * 69.3830% (0.97 5.19 10.07) = 50.166% kept HA SER 27 - HN LYS+ 66 4.75 +/- 0.44 69.600% * 30.0670% (0.68 3.21 1.64) = 49.834% kept HA ASP- 52 - HN LYS+ 66 19.03 +/- 1.32 0.021% * 0.1654% (0.60 0.02 0.02) = 0.000% HA ASN 88 - HN LYS+ 66 21.92 +/- 2.30 0.009% * 0.2726% (0.99 0.02 0.02) = 0.000% HA MET 18 - HN LYS+ 66 21.98 +/- 0.84 0.008% * 0.1121% (0.41 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.05 A, kept. Peak 664 (8.24, 8.24, 118.83 ppm): 1 diagonal assignment: HN ASP- 52 - HN ASP- 52 (0.97) kept Peak 665 (1.93, 8.24, 118.83 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.88, residual support = 4.32: HB3 GLN 56 - HN ASP- 52 4.78 +/- 0.37 99.284% * 97.5934% (0.92 2.88 4.32) = 99.996% kept HB2 LEU 71 - HN ASP- 52 11.94 +/- 0.98 0.522% * 0.4749% (0.65 0.02 0.02) = 0.003% HB3 GLU- 19 - HN ASP- 52 16.52 +/- 1.65 0.071% * 0.6777% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 52 17.31 +/- 1.65 0.062% * 0.4453% (0.61 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 52 21.89 +/- 4.59 0.049% * 0.5331% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 52 22.01 +/- 0.79 0.012% * 0.2755% (0.38 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 10 structures by 0.87 A, kept. Peak 666 (2.71, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.1, residual support = 42.9: HB3 PHE 51 - HN ASP- 52 3.85 +/- 0.25 99.995% * 99.3934% (0.95 5.10 42.94) = 100.000% kept HB2 ASP- 93 - HN ASP- 52 24.45 +/- 4.58 0.003% * 0.3898% (0.95 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 52 24.14 +/- 0.49 0.002% * 0.2168% (0.53 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.13 A, kept. Peak 667 (2.98, 8.24, 118.83 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 2.77, residual support = 2.77: O HB2 ASP- 52 - HN ASP- 52 3.01 +/- 0.24 99.124% * 99.5904% (0.76 10.0 2.77 2.77) = 100.000% kept HB2 ASP- 55 - HN ASP- 52 7.00 +/- 0.80 0.860% * 0.0325% (0.25 1.0 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 52 14.72 +/- 1.44 0.011% * 0.0738% (0.57 1.0 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 52 19.26 +/- 1.16 0.002% * 0.1277% (0.98 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN ASP- 52 22.45 +/- 4.14 0.001% * 0.1203% (0.92 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN ASP- 52 19.25 +/- 1.24 0.002% * 0.0228% (0.18 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 52 32.11 +/- 7.47 0.001% * 0.0325% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 668 (5.13, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 5.12, residual support = 42.9: O HA PHE 51 - HN ASP- 52 2.22 +/- 0.05 99.992% * 99.8523% (0.95 10.0 5.12 42.94) = 100.000% kept HA LEU 7 - HN ASP- 52 11.04 +/- 0.68 0.007% * 0.0434% (0.41 1.0 0.02 0.02) = 0.000% HA THR 11 - HN ASP- 52 17.11 +/- 1.14 0.001% * 0.0683% (0.65 1.0 0.02 0.02) = 0.000% HA MET 46 - HN ASP- 52 18.31 +/- 0.29 0.000% * 0.0360% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.42, 8.24, 118.83 ppm): 9 chemical-shift based assignments, quality = 0.985, support = 8.33, residual support = 59.7: HG2 LYS+ 58 - HN ASP- 52 3.31 +/- 0.87 60.566% * 39.4014% (1.00 6.51 59.67) = 50.614% kept HB3 LYS+ 58 - HN ASP- 52 3.66 +/- 0.97 38.703% * 60.1620% (0.97 10.21 59.67) = 49.385% kept HG2 ARG+ 78 - HN ASP- 52 8.32 +/- 1.09 0.601% * 0.0303% (0.25 0.02 2.75) = 0.000% HB2 ARG+ 74 - HN ASP- 52 10.11 +/- 1.01 0.088% * 0.0270% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 52 15.90 +/- 1.60 0.007% * 0.1189% (0.98 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 52 16.78 +/- 2.30 0.007% * 0.0834% (0.69 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 52 17.36 +/- 1.80 0.005% * 0.1171% (0.97 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 52 13.77 +/- 1.57 0.020% * 0.0186% (0.15 0.02 0.02) = 0.000% HG13 ILE 9 - HN ASP- 52 17.04 +/- 1.46 0.005% * 0.0414% (0.34 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 670 (3.42, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 9.2, residual support = 22.2: HA LEU 57 - HN ASP- 52 4.92 +/- 0.70 100.000% *100.0000% (0.65 9.20 22.22) = 100.000% kept Distance limit 4.66 A violated in 2 structures by 0.46 A, kept. Peak 671 (6.71, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 5.34, residual support = 42.9: QD PHE 51 - HN ASP- 52 4.28 +/- 0.35 99.764% * 99.4865% (0.69 5.34 42.94) = 99.999% kept QD TYR 5 - HN ASP- 52 12.03 +/- 0.54 0.236% * 0.5135% (0.95 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.59, 8.24, 118.83 ppm): 11 chemical-shift based assignments, quality = 0.433, support = 8.44, residual support = 59.0: HB3 LYS+ 58 - HN ASP- 52 3.66 +/- 0.97 60.065% * 34.2972% (0.36 10.21 59.67) = 67.169% kept QD LYS+ 58 - HN ASP- 52 4.20 +/- 1.46 37.955% * 25.0496% (0.57 4.78 59.67) = 30.999% kept HB2 LEU 57 - HN ASP- 52 7.21 +/- 0.69 1.411% * 39.7535% (0.76 5.62 22.22) = 1.829% kept HB3 GLN 49 - HN ASP- 52 9.35 +/- 0.86 0.379% * 0.1850% (1.00 0.02 0.02) = 0.002% QD LYS+ 66 - HN ASP- 52 14.18 +/- 1.41 0.030% * 0.1846% (1.00 0.02 0.02) = 0.000% HB VAL 73 - HN ASP- 52 11.05 +/- 0.85 0.126% * 0.0324% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 52 14.17 +/- 1.30 0.029% * 0.1122% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 52 22.71 +/- 1.18 0.001% * 0.0694% (0.38 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 52 26.40 +/- 1.01 0.001% * 0.1605% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 52 23.35 +/- 2.06 0.001% * 0.0285% (0.15 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 52 57.93 +/-13.78 0.000% * 0.1271% (0.69 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 673 (9.48, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 8.62, residual support = 59.7: T HN LYS+ 58 - HN ASP- 52 4.32 +/- 0.71 99.922% * 99.9279% (0.90 10.00 8.62 59.67) = 100.000% kept HN THR 10 - HN ASP- 52 15.31 +/- 1.61 0.078% * 0.0721% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.05 A, kept. Peak 674 (6.93, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.99, residual support = 9.45: QD TYR 77 - HN ASP- 52 4.63 +/- 0.57 99.884% * 98.8970% (0.97 2.99 9.45) = 99.999% kept QD TYR 22 - HN ASP- 52 15.06 +/- 0.66 0.101% * 0.6866% (1.00 0.02 0.02) = 0.001% HD22 ASN 88 - HN ASP- 52 21.36 +/- 2.48 0.015% * 0.4164% (0.61 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.02 A, kept. Peak 675 (2.09, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 1.44, residual support = 4.32: HG3 GLN 56 - HN ASP- 52 5.56 +/- 1.06 99.724% * 97.5673% (0.98 1.44 4.32) = 99.997% kept HB2 LEU 28 - HN ASP- 52 17.27 +/- 0.93 0.161% * 1.3846% (1.00 0.02 0.02) = 0.002% HB VAL 43 - HN ASP- 52 19.87 +/- 1.40 0.071% * 0.6207% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN ASP- 52 21.14 +/- 0.77 0.044% * 0.4273% (0.31 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 13 structures by 0.93 A, kept. Peak 676 (7.84, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 1.82, residual support = 3.63: HN GLY 53 - HN ASP- 52 1.86 +/- 0.28 100.000% * 99.2555% (0.95 1.82 3.63) = 100.000% kept HN VAL 97 - HN ASP- 52 27.00 +/- 5.50 0.000% * 0.7445% (0.65 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.25, 8.24, 118.83 ppm): 9 chemical-shift based assignments, quality = 0.307, support = 8.55, residual support = 43.9: HB3 LYS+ 58 - HN ASP- 52 3.66 +/- 0.97 80.372% * 35.2897% (0.16 10.21 59.67) = 70.329% kept HG LEU 50 - HN ASP- 52 5.19 +/- 0.50 18.884% * 63.3593% (0.65 4.63 6.63) = 29.669% kept HG13 ILE 79 - HN ASP- 52 9.24 +/- 0.66 0.608% * 0.0742% (0.18 0.02 0.14) = 0.001% QG2 THR 10 - HN ASP- 52 13.77 +/- 1.57 0.072% * 0.2282% (0.54 0.02 0.02) = 0.000% HB3 LEU 61 - HN ASP- 52 14.56 +/- 1.30 0.028% * 0.4087% (0.97 0.02 0.02) = 0.000% HG LEU 31 - HN ASP- 52 15.02 +/- 0.85 0.028% * 0.3538% (0.84 0.02 0.02) = 0.000% QG2 THR 85 - HN ASP- 52 20.45 +/- 0.74 0.005% * 0.1178% (0.28 0.02 0.02) = 0.000% QG LYS+ 99 - HN ASP- 52 26.90 +/- 6.48 0.002% * 0.0742% (0.18 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 52 56.32 +/-13.16 0.000% * 0.0943% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (9.78, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.17, residual support = 42.9: T HN PHE 51 - HN ASP- 52 4.32 +/- 0.12 100.000% *100.0000% (0.99 10.00 6.17 42.94) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (1.61, 7.73, 118.92 ppm): 13 chemical-shift based assignments, quality = 0.454, support = 9.37, residual support = 228.2: HD3 LYS+ 34 - HN LYS+ 34 3.55 +/- 1.03 62.376% * 37.0665% (0.47 9.59 240.12) = 66.559% kept HG2 LYS+ 34 - HN LYS+ 34 4.06 +/- 0.44 31.119% * 31.2562% (0.40 9.49 240.12) = 28.001% kept HD3 LYS+ 33 - HN LYS+ 34 5.66 +/- 0.76 6.077% * 31.0872% (0.61 6.16 21.18) = 5.438% kept HB3 LEU 37 - HN LYS+ 34 8.13 +/- 0.47 0.342% * 0.1275% (0.77 0.02 0.02) = 0.001% HB VAL 73 - HN LYS+ 34 12.46 +/- 0.76 0.027% * 0.1067% (0.64 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 34 13.79 +/- 1.16 0.021% * 0.0892% (0.54 0.02 0.02) = 0.000% HB3 GLN 49 - HN LYS+ 34 14.87 +/- 0.77 0.011% * 0.0832% (0.50 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LYS+ 34 13.79 +/- 0.79 0.018% * 0.0409% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 34 17.84 +/- 1.15 0.003% * 0.0424% (0.26 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 34 18.19 +/- 2.99 0.005% * 0.0257% (0.16 0.02 0.02) = 0.000% HB2 LEU 57 - HN LYS+ 34 20.03 +/- 0.68 0.002% * 0.0291% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 34 51.13 +/- 8.93 0.000% * 0.0227% (0.14 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 34 64.71 +/-11.47 0.000% * 0.0227% (0.14 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.05 A, kept. Peak 680 (4.12, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 10.1, residual support = 240.1: O HA LYS+ 34 - HN LYS+ 34 2.84 +/- 0.07 99.998% * 99.7761% (0.88 10.0 10.10 240.12) = 100.000% kept HA1 GLY 72 - HN LYS+ 34 17.37 +/- 0.75 0.002% * 0.0411% (0.36 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 34 34.63 +/- 6.87 0.000% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN LYS+ 34 67.15 +/-12.16 0.000% * 0.0897% (0.79 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN LYS+ 34 57.29 +/-10.12 0.000% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 34 69.59 +/-12.49 0.000% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 681 (2.01, 7.73, 118.92 ppm): 14 chemical-shift based assignments, quality = 0.868, support = 8.86, residual support = 240.1: O HB3 LYS+ 34 - HN LYS+ 34 2.24 +/- 0.10 99.786% * 99.2324% (0.87 10.0 8.86 240.12) = 100.000% kept HB3 MET 26 - HN LYS+ 34 7.13 +/- 0.48 0.109% * 0.0774% (0.68 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 34 9.24 +/- 1.89 0.042% * 0.0958% (0.84 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN LYS+ 34 9.41 +/- 1.06 0.026% * 0.1010% (0.88 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN LYS+ 34 10.54 +/- 0.74 0.010% * 0.0454% (0.40 1.0 0.02 0.02) = 0.000% QB MET 18 - HN LYS+ 34 10.04 +/- 0.80 0.014% * 0.0312% (0.27 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN LYS+ 34 18.34 +/- 4.86 0.003% * 0.0454% (0.40 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 34 14.32 +/- 1.39 0.002% * 0.0811% (0.71 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 34 14.52 +/- 0.79 0.001% * 0.0878% (0.77 1.0 0.02 0.02) = 0.000% QG MET 96 - HN LYS+ 34 16.95 +/- 4.45 0.002% * 0.0156% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 34 19.09 +/- 5.33 0.002% * 0.0200% (0.18 1.0 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 34 23.03 +/- 5.07 0.000% * 0.0977% (0.85 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - HN LYS+ 34 16.79 +/- 1.02 0.001% * 0.0312% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 34 54.37 +/- 9.56 0.000% * 0.0380% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 682 (3.86, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.64, support = 0.0199, residual support = 0.0199: HA VAL 39 - HN LYS+ 34 10.65 +/- 0.28 22.353% * 12.9252% (0.74 0.02 0.02) = 28.821% kept HB THR 41 - HN LYS+ 34 11.48 +/- 0.96 15.804% * 13.8778% (0.79 0.02 0.02) = 21.878% kept QB SER 95 - HN LYS+ 34 16.05 +/- 5.95 10.832% * 13.8778% (0.79 0.02 0.02) = 14.996% kept HA1 GLY 64 - HN LYS+ 34 10.70 +/- 0.94 22.688% * 5.8076% (0.33 0.02 0.02) = 13.144% kept HA LEU 68 - HN LYS+ 34 11.76 +/- 0.74 12.707% * 6.9376% (0.40 0.02 0.02) = 8.794% kept HB3 SER 67 - HN LYS+ 34 13.34 +/- 1.08 6.378% * 8.7608% (0.50 0.02 0.02) = 5.574% kept HB3 SER 45 - HN LYS+ 34 12.81 +/- 0.98 7.791% * 6.9376% (0.40 0.02 0.02) = 5.392% kept HD2 PRO 17 - HN LYS+ 34 17.46 +/- 0.85 1.140% * 10.0104% (0.57 0.02 0.02) = 1.138% kept QB SER 103 - HN LYS+ 34 24.34 +/- 4.61 0.273% * 8.7608% (0.50 0.02 0.02) = 0.239% HA1 GLY 108 - HN LYS+ 34 39.45 +/- 7.89 0.023% * 10.0104% (0.57 0.02 0.02) = 0.023% QB SER 113 - HN LYS+ 34 46.49 +/- 8.76 0.012% * 2.0942% (0.12 0.02 0.02) = 0.002% Distance limit 4.20 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 683 (8.05, 7.73, 118.92 ppm): 7 chemical-shift based assignments, quality = 0.838, support = 12.2, residual support = 99.6: T HN LEU 35 - HN LYS+ 34 2.43 +/- 0.27 99.245% * 99.6111% (0.84 10.00 12.20 99.58) = 100.000% kept HN ASP- 30 - HN LYS+ 34 5.87 +/- 0.26 0.624% * 0.0472% (0.40 1.00 0.02 5.59) = 0.000% HN ASP- 44 - HN LYS+ 34 7.53 +/- 0.52 0.129% * 0.0433% (0.36 1.00 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 34 19.48 +/- 2.88 0.001% * 0.0805% (0.68 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN LYS+ 34 19.01 +/- 1.77 0.001% * 0.0944% (0.79 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 34 23.74 +/- 0.55 0.000% * 0.0184% (0.16 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 34 53.36 +/- 9.78 0.000% * 0.1051% (0.88 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 684 (7.72, 7.73, 118.92 ppm): 1 diagonal assignment: HN LYS+ 34 - HN LYS+ 34 (0.68) kept Peak 685 (2.15, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.123, support = 8.92, residual support = 234.9: O HB2 LYS+ 34 - HN LYS+ 34 3.38 +/- 0.25 90.613% * 81.1302% (0.12 10.0 9.08 240.12) = 97.712% kept HB2 GLU- 36 - HN LYS+ 34 5.07 +/- 0.34 9.276% * 18.5544% (0.27 1.0 2.01 11.96) = 2.288% kept HB ILE 48 - HN LYS+ 34 10.43 +/- 0.53 0.111% * 0.3154% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 686 (1.84, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.576, support = 5.77, residual support = 59.1: HG2 LYS+ 32 - HN LYS+ 34 4.66 +/- 0.28 32.294% * 25.3023% (0.77 3.92 20.61) = 33.147% kept HG LEU 35 - HN LYS+ 34 5.15 +/- 1.12 27.558% * 25.2516% (0.40 7.58 99.58) = 28.229% kept HB2 LEU 35 - HN LYS+ 34 5.44 +/- 0.94 18.704% * 27.0423% (0.40 8.12 99.58) = 20.518% kept QB LYS+ 32 - HN LYS+ 34 4.94 +/- 0.35 20.403% * 21.8726% (0.71 3.68 20.61) = 18.103% kept HB3 MET 46 - HN LYS+ 34 8.52 +/- 0.79 0.860% * 0.0413% (0.25 0.02 0.02) = 0.001% HB2 LEU 50 - HN LYS+ 34 14.65 +/- 0.86 0.033% * 0.1406% (0.84 0.02 0.02) = 0.000% HB VAL 82 - HN LYS+ 34 14.50 +/- 0.96 0.035% * 0.1190% (0.71 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 34 13.31 +/- 1.12 0.064% * 0.0294% (0.18 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 34 16.82 +/- 1.06 0.016% * 0.1136% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 34 15.68 +/- 0.65 0.023% * 0.0260% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LYS+ 34 17.98 +/- 1.35 0.009% * 0.0611% (0.36 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.09 A, kept. Peak 687 (0.69, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.282, support = 0.855, residual support = 0.0199: QG2 THR 10 - HN LYS+ 34 9.15 +/- 1.34 35.877% * 81.6839% (0.27 0.92 0.02) = 93.020% kept QD1 ILE 79 - HN LYS+ 34 9.31 +/- 0.94 30.797% * 3.1181% (0.47 0.02 0.02) = 3.048% kept QG2 VAL 73 - HN LYS+ 34 9.90 +/- 0.83 21.360% * 3.3554% (0.50 0.02 0.02) = 2.275% kept QG1 VAL 82 - HN LYS+ 34 12.25 +/- 0.71 5.991% * 5.6063% (0.84 0.02 0.02) = 1.066% kept QG2 VAL 4 - HN LYS+ 34 12.73 +/- 0.40 4.460% * 3.1181% (0.47 0.02 0.02) = 0.441% QD1 LEU 57 - HN LYS+ 34 15.22 +/- 0.79 1.515% * 3.1181% (0.47 0.02 0.02) = 0.150% Distance limit 5.50 A violated in 20 structures by 2.04 A, eliminated. Peak unassigned. Peak 688 (0.34, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.838, support = 4.83, residual support = 9.66: QD2 LEU 31 - HN LYS+ 34 4.29 +/- 0.30 99.979% * 99.9408% (0.84 4.83 9.66) = 100.000% kept HB3 ARG+ 74 - HN LYS+ 34 17.83 +/- 0.78 0.021% * 0.0592% (0.12 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 689 (2.94, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.737, support = 4.5, residual support = 17.2: HE2 LYS+ 33 - HN LYS+ 34 6.22 +/- 0.70 26.645% * 82.3947% (0.85 5.30 21.18) = 74.401% kept HB2 ASP- 30 - HN LYS+ 34 5.50 +/- 0.44 47.147% * 15.9201% (0.40 2.20 5.59) = 25.437% kept HG2 MET 26 - HN LYS+ 34 6.26 +/- 0.83 25.787% * 0.1824% (0.50 0.02 0.02) = 0.159% HB2 ASP- 63 - HN LYS+ 34 13.57 +/- 0.90 0.218% * 0.1445% (0.40 0.02 0.02) = 0.001% HB2 ASP- 70 - HN LYS+ 34 15.69 +/- 0.84 0.089% * 0.1445% (0.40 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 34 19.16 +/- 1.44 0.028% * 0.2580% (0.71 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 34 18.80 +/- 1.06 0.031% * 0.1824% (0.50 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 34 20.72 +/- 0.92 0.016% * 0.3110% (0.85 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 34 18.37 +/- 0.96 0.034% * 0.0717% (0.20 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 34 25.65 +/- 1.17 0.004% * 0.1445% (0.40 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 34 37.63 +/- 7.45 0.001% * 0.2462% (0.68 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.09 A, kept. Peak 690 (0.97, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.844, support = 1.04, residual support = 1.12: QG2 VAL 43 - HN LYS+ 34 4.15 +/- 0.51 85.543% * 42.1332% (0.88 0.96 1.14) = 93.041% kept QG1 VAL 43 - HN LYS+ 34 5.90 +/- 0.92 11.843% * 17.0574% (0.14 2.50 1.14) = 5.215% kept QG2 THR 10 - HN LYS+ 34 9.15 +/- 1.34 1.685% * 39.7300% (0.87 0.92 0.02) = 1.728% kept QG2 THR 41 - HN LYS+ 34 9.47 +/- 0.65 0.890% * 0.7077% (0.71 0.02 0.02) = 0.016% HG LEU 57 - HN LYS+ 34 17.93 +/- 0.98 0.021% * 0.1968% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN LYS+ 34 18.05 +/- 0.90 0.018% * 0.1749% (0.18 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 691 (4.39, 7.73, 118.92 ppm): 9 chemical-shift based assignments, quality = 0.883, support = 3.22, residual support = 5.59: HA ASP- 30 - HN LYS+ 34 4.15 +/- 0.32 99.281% * 97.2578% (0.88 3.22 5.59) = 99.999% kept HB THR 42 - HN LYS+ 34 10.66 +/- 0.34 0.389% * 0.1350% (0.20 0.02 0.02) = 0.001% HA VAL 4 - HN LYS+ 34 13.01 +/- 0.43 0.120% * 0.2718% (0.40 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 34 16.21 +/- 2.27 0.044% * 0.2951% (0.43 0.02 0.02) = 0.000% HA ASP- 70 - HN LYS+ 34 17.53 +/- 0.67 0.020% * 0.5942% (0.87 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 34 12.78 +/- 1.02 0.131% * 0.0820% (0.12 0.02 0.02) = 0.000% HA LYS+ 58 - HN LYS+ 34 19.50 +/- 1.25 0.011% * 0.4854% (0.71 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 34 22.75 +/- 0.76 0.004% * 0.3190% (0.47 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 34 44.17 +/- 8.79 0.000% * 0.5596% (0.82 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 692 (3.62, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.608, support = 8.25, residual support = 20.6: HA LYS+ 32 - HN LYS+ 34 4.06 +/- 0.39 99.766% * 99.8424% (0.61 8.25 20.61) = 100.000% kept HA ALA 24 - HN LYS+ 34 11.87 +/- 0.74 0.216% * 0.0698% (0.18 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 34 17.50 +/- 0.69 0.018% * 0.0879% (0.22 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.34, 7.73, 118.92 ppm): 12 chemical-shift based assignments, quality = 0.882, support = 7.95, residual support = 99.4: HB3 LEU 35 - HN LYS+ 34 4.98 +/- 0.39 85.206% * 95.0893% (0.88 7.96 99.58) = 99.813% kept QG2 THR 10 - HN LYS+ 34 9.15 +/- 1.34 3.864% * 3.4236% (0.28 0.92 0.02) = 0.163% HB2 LYS+ 20 - HN LYS+ 34 8.63 +/- 0.79 3.893% * 0.2000% (0.74 0.02 0.02) = 0.010% HG2 LYS+ 20 - HN LYS+ 34 8.61 +/- 0.98 4.104% * 0.1739% (0.64 0.02 0.02) = 0.009% HB3 LEU 28 - HN LYS+ 34 9.77 +/- 0.35 1.645% * 0.2000% (0.74 0.02 0.02) = 0.004% HB3 LEU 7 - HN LYS+ 34 11.66 +/- 0.99 0.672% * 0.0666% (0.25 0.02 0.02) = 0.001% HG3 ARG+ 47 - HN LYS+ 34 14.43 +/- 0.79 0.162% * 0.1165% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 34 12.49 +/- 0.70 0.376% * 0.0474% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 34 17.84 +/- 1.15 0.047% * 0.1355% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 34 19.17 +/- 0.71 0.028% * 0.1917% (0.71 0.02 0.02) = 0.000% QG LYS+ 109 - HN LYS+ 34 36.82 +/- 7.96 0.002% * 0.1165% (0.43 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 34 63.73 +/-11.41 0.000% * 0.2389% (0.88 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.04 A, kept. Peak 694 (2.61, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 6.99, residual support = 91.0: O QB ASN 29 - HN ASN 29 2.45 +/- 0.22 99.743% * 99.4477% (0.99 10.0 6.99 91.04) = 100.000% kept HE3 LYS+ 32 - HN ASN 29 7.14 +/- 0.55 0.211% * 0.0223% (0.22 1.0 0.02 6.92) = 0.000% HB3 ASP- 93 - HN ASN 29 17.74 +/- 8.09 0.022% * 0.0649% (0.64 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASN 29 10.92 +/- 0.96 0.015% * 0.0279% (0.28 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASN 29 20.26 +/- 6.92 0.002% * 0.1001% (0.99 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASN 29 13.92 +/- 1.10 0.003% * 0.0488% (0.48 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASN 29 16.08 +/- 1.07 0.002% * 0.0729% (0.72 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASN 29 18.11 +/- 1.00 0.001% * 0.0900% (0.89 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASN 29 18.52 +/- 0.81 0.001% * 0.1003% (0.99 1.0 0.02 0.02) = 0.000% QB MET 102 - HN ASN 29 23.44 +/- 6.10 0.000% * 0.0250% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 695 (9.35, 9.35, 118.89 ppm): 1 diagonal assignment: HN ASN 29 - HN ASN 29 (0.96) kept Peak 696 (4.33, 9.35, 118.89 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 6.7, residual support = 90.8: O HA ASN 29 - HN ASN 29 2.80 +/- 0.03 91.315% * 93.6824% (0.68 10.0 6.72 91.04) = 99.482% kept HA ALA 65 - HN ASN 29 4.72 +/- 1.10 7.844% * 5.6625% (0.31 1.0 2.69 36.80) = 0.517% kept HA LYS+ 66 - HN ASN 29 7.12 +/- 0.76 0.527% * 0.1042% (0.76 1.0 0.02 0.02) = 0.001% HA SER 95 - HN ASN 29 17.41 +/- 9.51 0.298% * 0.1223% (0.89 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN ASN 29 13.05 +/- 0.92 0.010% * 0.1139% (0.83 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN ASN 29 16.89 +/- 0.95 0.002% * 0.1352% (0.99 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ASN 29 15.36 +/- 1.09 0.004% * 0.0611% (0.45 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN ASN 29 22.66 +/- 0.89 0.000% * 0.1183% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.89, 9.35, 118.89 ppm): 12 chemical-shift based assignments, quality = 0.521, support = 6.16, residual support = 24.7: HB3 SER 27 - HN ASN 29 3.39 +/- 0.31 89.741% * 93.4433% (0.52 6.18 24.79) = 99.610% kept QB SER 95 - HN ASN 29 14.96 +/- 9.53 8.870% * 3.6317% (0.22 0.57 0.02) = 0.383% HA LYS+ 33 - HN ASN 29 8.05 +/- 0.22 0.588% * 0.5747% (0.99 0.02 0.53) = 0.004% HA LEU 68 - HN ASN 29 9.07 +/- 1.24 0.341% * 0.3718% (0.64 0.02 0.02) = 0.002% HB3 SER 67 - HN ASN 29 9.20 +/- 1.07 0.290% * 0.3024% (0.52 0.02 0.02) = 0.001% HB3 SER 45 - HN ASN 29 13.42 +/- 0.98 0.033% * 0.3718% (0.64 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASN 29 10.57 +/- 0.54 0.113% * 0.0887% (0.15 0.02 0.02) = 0.000% HA VAL 38 - HN ASN 29 16.60 +/- 0.24 0.008% * 0.5696% (0.99 0.02 0.02) = 0.000% HA VAL 39 - HN ASN 29 17.01 +/- 0.44 0.007% * 0.1598% (0.28 0.02 0.02) = 0.000% HB THR 41 - HN ASN 29 16.82 +/- 0.65 0.008% * 0.1280% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 29 20.31 +/- 0.86 0.002% * 0.1007% (0.17 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASN 29 40.91 +/- 7.65 0.000% * 0.2577% (0.45 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 698 (3.53, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 9.83, residual support = 112.6: HA2 GLY 64 - HN ASN 29 2.67 +/- 0.86 100.000% *100.0000% (0.99 9.83 112.60) = 100.000% kept Distance limit 4.01 A violated in 1 structures by 0.06 A, kept. Peak 699 (1.36, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.708, support = 9.57, residual support = 113.0: HB3 LEU 28 - HN ASN 29 3.83 +/- 0.23 64.740% * 59.6765% (0.76 9.85 112.97) = 73.739% kept HG LEU 28 - HN ASN 29 4.41 +/- 0.88 34.885% * 39.4411% (0.56 8.79 112.97) = 26.261% kept HB3 LEU 35 - HN ASN 29 10.36 +/- 0.59 0.162% * 0.0595% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN ASN 29 13.13 +/- 1.26 0.046% * 0.1571% (0.99 0.02 0.02) = 0.000% HB3 LEU 7 - HN ASN 29 13.57 +/- 1.10 0.034% * 0.1530% (0.96 0.02 0.02) = 0.000% QG2 THR 10 - HN ASN 29 12.04 +/- 1.29 0.094% * 0.0425% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ASN 29 14.19 +/- 0.87 0.025% * 0.1211% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASN 29 15.98 +/- 1.04 0.013% * 0.1081% (0.68 0.02 0.02) = 0.000% QG LYS+ 109 - HN ASN 29 38.00 +/- 8.28 0.000% * 0.1571% (0.99 0.02 0.02) = 0.000% QG LYS+ 120 - HN ASN 29 64.73 +/-11.32 0.000% * 0.0595% (0.37 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASN 29 61.88 +/-11.17 0.000% * 0.0245% (0.15 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 700 (2.09, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 8.73, residual support = 113.0: HB2 LEU 28 - HN ASN 29 2.71 +/- 0.20 97.615% * 99.5213% (0.99 8.73 112.97) = 99.999% kept HB2 LEU 31 - HN ASN 29 5.16 +/- 0.27 2.288% * 0.0355% (0.15 0.02 7.21) = 0.001% HB VAL 43 - HN ASN 29 10.44 +/- 1.74 0.054% * 0.1210% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN ASN 29 10.37 +/- 0.59 0.038% * 0.0573% (0.25 0.02 0.02) = 0.000% HB VAL 38 - HN ASN 29 14.21 +/- 0.34 0.005% * 0.0355% (0.15 0.02 0.02) = 0.000% HG3 GLN 56 - HN ASN 29 22.73 +/- 1.41 0.000% * 0.2294% (0.99 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.07, 9.35, 118.89 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.85, residual support = 39.9: T HN ASP- 30 - HN ASN 29 2.45 +/- 0.11 99.938% * 99.6877% (0.99 10.00 6.85 39.91) = 100.000% kept HN LEU 35 - HN ASN 29 9.20 +/- 0.13 0.037% * 0.0606% (0.60 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASN 29 10.23 +/- 0.93 0.023% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN ASN 29 19.04 +/- 3.67 0.001% * 0.0686% (0.68 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN ASN 29 22.55 +/- 0.85 0.000% * 0.0867% (0.86 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ASN 29 35.29 +/- 6.64 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN ASN 29 54.63 +/-10.25 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 702 (8.30, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 11.3, residual support = 113.0: T HN LEU 28 - HN ASN 29 2.86 +/- 0.15 99.993% * 99.3101% (0.41 10.00 11.34 112.97) = 100.000% kept HN VAL 39 - HN ASN 29 14.72 +/- 0.29 0.006% * 0.1176% (0.48 1.00 0.02 0.02) = 0.000% HN MET 102 - HN ASN 29 25.66 +/- 6.14 0.000% * 0.2410% (0.99 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN ASN 29 22.74 +/- 0.93 0.000% * 0.1176% (0.48 1.00 0.02 0.02) = 0.000% HN SER 103 - HN ASN 29 27.70 +/- 6.36 0.000% * 0.1465% (0.60 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN ASN 29 21.34 +/- 0.88 0.001% * 0.0672% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 703 (4.69, 9.35, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.939, support = 4.82, residual support = 24.5: HA SER 27 - HN ASN 29 4.29 +/- 0.22 95.759% * 81.0418% (0.94 4.86 24.79) = 99.019% kept HA ASP- 63 - HN ASN 29 7.45 +/- 0.67 4.206% * 18.2870% (0.76 1.36 0.02) = 0.981% kept HA ASN 88 - HN ASN 29 19.21 +/- 1.83 0.015% * 0.3061% (0.86 0.02 0.02) = 0.000% HA MET 18 - HN ASN 29 19.43 +/- 0.77 0.012% * 0.2562% (0.72 0.02 0.02) = 0.000% HA ASP- 52 - HN ASN 29 20.55 +/- 0.95 0.009% * 0.1089% (0.31 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.52, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.722, support = 8.84, residual support = 113.0: QD1 LEU 28 - HN ASN 29 4.06 +/- 0.64 100.000% *100.0000% (0.72 8.84 112.97) = 100.000% kept Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 705 (0.82, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.254, support = 8.74, residual support = 111.5: QD2 LEU 28 - HN ASN 29 3.83 +/- 0.80 92.716% * 66.6177% (0.25 8.84 112.97) = 98.656% kept HG LEU 71 - HN ASN 29 7.57 +/- 0.65 2.642% * 31.1428% (0.68 1.50 0.02) = 1.314% kept QD2 LEU 61 - HN ASN 29 8.37 +/- 1.27 2.223% * 0.5580% (0.92 0.02 0.02) = 0.020% QG2 ILE 79 - HN ASN 29 8.88 +/- 0.86 0.983% * 0.3180% (0.52 0.02 0.02) = 0.005% QG2 THR 10 - HN ASN 29 12.04 +/- 1.29 0.256% * 0.3902% (0.64 0.02 0.02) = 0.002% QG2 VAL 84 - HN ASN 29 10.98 +/- 0.68 0.258% * 0.2942% (0.48 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASN 29 11.32 +/- 1.21 0.263% * 0.1507% (0.25 0.02 0.02) = 0.001% QG1 VAL 84 - HN ASN 29 11.71 +/- 0.99 0.184% * 0.1346% (0.22 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASN 29 11.33 +/- 0.62 0.208% * 0.1059% (0.17 0.02 0.02) = 0.000% QD2 LEU 7 - HN ASN 29 11.87 +/- 1.05 0.182% * 0.1196% (0.20 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASN 29 13.23 +/- 0.81 0.085% * 0.1681% (0.28 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.01 A, kept. Peak 706 (5.20, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.153, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASN 29 14.44 +/- 1.02 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.98 A violated in 20 structures by 9.46 A, eliminated. Peak unassigned. Peak 707 (7.49, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 6.99, residual support = 91.0: T HD21 ASN 29 - HN ASN 29 2.91 +/- 0.70 100.000% *100.0000% (0.52 10.00 6.99 91.04) = 100.000% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 708 (2.91, 9.35, 118.89 ppm): 9 chemical-shift based assignments, quality = 0.956, support = 5.14, residual support = 37.2: HB2 ASP- 30 - HN ASN 29 4.92 +/- 0.56 53.524% * 77.1065% (0.96 5.44 39.91) = 93.137% kept HB2 ASP- 63 - HN ASN 29 6.65 +/- 1.09 12.416% * 18.4742% (0.96 1.30 0.02) = 5.177% kept HE3 LYS+ 33 - HN ASN 29 5.85 +/- 0.92 22.791% * 3.2432% (0.72 0.30 0.53) = 1.668% kept HE2 LYS+ 33 - HN ASN 29 6.67 +/- 1.11 10.494% * 0.0582% (0.20 0.02 0.53) = 0.014% HB2 ASP- 70 - HN ASN 29 10.31 +/- 0.99 0.708% * 0.2836% (0.96 0.02 0.02) = 0.005% HD3 ARG+ 74 - HN ASN 29 16.88 +/- 1.30 0.036% * 0.2880% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASN 29 17.75 +/- 1.27 0.025% * 0.0582% (0.20 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASN 29 24.05 +/- 1.02 0.004% * 0.2636% (0.89 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASN 29 25.17 +/- 1.22 0.003% * 0.2246% (0.76 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 709 (3.94, 8.34, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.912, support = 2.22, residual support = 2.21: O QA GLY 87 - HN ASN 88 2.62 +/- 0.24 89.398% * 96.2330% (0.92 10.0 2.23 2.22) = 99.568% kept QA GLY 86 - HN ASN 88 4.42 +/- 0.80 10.590% * 3.5280% (0.76 1.0 0.89 0.02) = 0.432% HA GLU- 36 - HN ASN 88 13.08 +/- 2.02 0.011% * 0.0986% (0.94 1.0 0.02 0.02) = 0.000% HA LEU 28 - HN ASN 88 18.54 +/- 1.07 0.001% * 0.0507% (0.48 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASN 88 24.19 +/- 1.26 0.000% * 0.0467% (0.44 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 88 27.05 +/- 1.37 0.000% * 0.0429% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 710 (2.77, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 4.08, residual support = 55.4: O QB ASN 88 - HN ASN 88 2.37 +/- 0.26 99.998% * 99.8478% (0.99 10.0 4.08 55.40) = 100.000% kept HG2 GLU- 36 - HN ASN 88 15.94 +/- 1.97 0.002% * 0.0525% (0.52 1.0 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASN 88 26.23 +/- 1.63 0.000% * 0.0996% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.34, 8.34, 118.89 ppm): 1 diagonal assignment: HN ASN 88 - HN ASN 88 (0.92) kept Peak 712 (4.71, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.758, support = 3.95, residual support = 55.4: O HA ASN 88 - HN ASN 88 2.80 +/- 0.05 99.998% * 99.7246% (0.76 10.0 3.95 55.40) = 100.000% kept HA ASP- 63 - HN ASN 88 18.78 +/- 2.16 0.001% * 0.1132% (0.86 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN ASN 88 23.73 +/- 1.45 0.000% * 0.1259% (0.96 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ASN 88 22.24 +/- 1.04 0.000% * 0.0363% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 714 (-1.14, 8.34, 118.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (8.50, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.984, support = 0.02, residual support = 11.3: HN ASN 12 - HN ASN 88 10.34 +/- 2.67 88.614% * 34.3020% (0.99 0.02 12.67) = 89.120% kept HN GLU- 60 - HN ASN 88 17.01 +/- 2.19 10.123% * 32.5205% (0.94 0.02 0.02) = 9.652% kept HN LEU 68 - HN ASN 88 23.49 +/- 1.02 1.263% * 33.1775% (0.96 0.02 0.02) = 1.228% kept Distance limit 3.95 A violated in 20 structures by 6.09 A, eliminated. Peak unassigned. Peak 716 (7.62, 8.34, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 3.62, residual support = 55.4: T HD21 ASN 88 - HN ASN 88 4.15 +/- 0.56 99.915% * 99.8189% (0.98 10.00 3.62 55.40) = 100.000% kept HN PHE 16 - HN ASN 88 15.54 +/- 3.12 0.076% * 0.0903% (0.89 1.00 0.02 0.02) = 0.000% HN TYR 77 - HN ASN 88 24.41 +/- 1.25 0.003% * 0.0452% (0.44 1.00 0.02 0.02) = 0.000% HE21 GLN 56 - HN ASN 88 23.77 +/- 2.00 0.005% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HN ASN 88 27.63 +/- 1.17 0.001% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 717 (4.63, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.49, support = 4.73, residual support = 56.3: O HA ASP- 15 - HN PHE 16 3.54 +/- 0.13 87.522% * 78.2651% (0.49 10.0 4.69 52.40) = 96.229% kept HA PRO 17 - HN PHE 16 4.93 +/- 0.14 12.451% * 21.5602% (0.47 1.0 5.81 155.38) = 3.771% kept HA THR 42 - HN PHE 16 15.87 +/- 1.21 0.013% * 0.0507% (0.32 1.0 0.02 0.02) = 0.000% HA ARG+ 47 - HN PHE 16 16.17 +/- 1.17 0.010% * 0.0476% (0.30 1.0 0.02 0.02) = 0.000% HA LEU 61 - HN PHE 16 20.84 +/- 1.42 0.002% * 0.0294% (0.18 1.0 0.02 0.02) = 0.000% HA SER 67 - HN PHE 16 24.04 +/- 1.08 0.001% * 0.0294% (0.18 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN PHE 16 63.29 +/-16.37 0.000% * 0.0175% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 718 (2.92, 7.63, 118.84 ppm): 11 chemical-shift based assignments, quality = 0.488, support = 7.18, residual support = 140.3: O HB3 PHE 16 - HN PHE 16 3.29 +/- 0.18 99.978% * 99.4018% (0.49 10.0 7.18 140.33) = 100.000% kept HB2 PHE 51 - HN PHE 16 16.42 +/- 2.56 0.011% * 0.0176% (0.09 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN PHE 16 21.68 +/- 0.86 0.001% * 0.1001% (0.49 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN PHE 16 19.79 +/- 0.97 0.002% * 0.0528% (0.26 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN PHE 16 23.65 +/- 4.08 0.002% * 0.0568% (0.28 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 16 20.17 +/- 1.43 0.002% * 0.0342% (0.17 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN PHE 16 24.89 +/- 1.47 0.001% * 0.1001% (0.49 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN PHE 16 24.93 +/- 0.85 0.001% * 0.0870% (0.43 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 16 27.10 +/- 1.28 0.000% * 0.1001% (0.49 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN PHE 16 23.55 +/- 1.85 0.001% * 0.0342% (0.17 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 16 40.05 +/-13.48 0.000% * 0.0155% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 719 (8.44, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.338, support = 7.74, residual support = 52.4: T HN ASP- 15 - HN PHE 16 2.58 +/- 0.31 99.735% * 98.9410% (0.34 10.00 7.74 52.40) = 99.998% kept T HN ALA 13 - HN PHE 16 7.28 +/- 0.49 0.254% * 0.8736% (0.30 10.00 0.02 0.02) = 0.002% HN SER 95 - HN PHE 16 20.61 +/- 5.84 0.003% * 0.0815% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 89 - HN PHE 16 16.29 +/- 5.14 0.009% * 0.0222% (0.08 1.00 0.02 0.02) = 0.000% HN LYS+ 69 - HN PHE 16 24.45 +/- 0.86 0.000% * 0.0815% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 720 (5.00, 7.63, 118.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 7.71, residual support = 140.3: O HA PHE 16 - HN PHE 16 2.92 +/- 0.01 100.000% *100.0000% (0.41 10.0 7.71 140.33) = 100.000% kept Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 721 (7.63, 7.63, 118.84 ppm): 1 diagonal assignment: HN PHE 16 - HN PHE 16 (0.49) kept Peak 722 (2.48, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.483, support = 5.56, residual support = 52.4: QB ASP- 15 - HN PHE 16 2.75 +/- 0.42 99.956% * 99.2114% (0.48 5.56 52.40) = 100.000% kept HB3 ASP- 90 - HN PHE 16 18.32 +/- 5.65 0.016% * 0.3264% (0.44 0.02 0.02) = 0.000% HB3 ASP- 83 - HN PHE 16 12.27 +/- 1.32 0.026% * 0.0562% (0.08 0.02 0.02) = 0.000% HB3 ASP- 54 - HN PHE 16 24.13 +/- 3.79 0.001% * 0.3568% (0.48 0.02 0.02) = 0.000% HB3 ASP- 63 - HN PHE 16 24.99 +/- 1.67 0.000% * 0.0493% (0.07 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 723 (3.15, 7.63, 118.84 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 6.48, residual support = 140.3: O HB2 PHE 16 - HN PHE 16 3.62 +/- 0.18 99.996% * 99.9853% (0.45 10.0 6.48 140.33) = 100.000% kept HA VAL 73 - HN PHE 16 19.66 +/- 1.25 0.004% * 0.0147% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.13, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.442, support = 5.74, residual support = 21.3: QG2 THR 14 - HN PHE 16 2.49 +/- 0.94 98.202% * 98.1232% (0.44 5.74 21.31) = 99.994% kept QG2 THR 10 - HN PHE 16 7.17 +/- 1.47 1.665% * 0.3252% (0.42 0.02 0.02) = 0.006% HG3 ARG+ 78 - HN PHE 16 12.56 +/- 1.63 0.047% * 0.3677% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN PHE 16 13.66 +/- 0.41 0.024% * 0.2767% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN PHE 16 11.25 +/- 0.53 0.059% * 0.0667% (0.09 0.02 0.02) = 0.000% HB3 LEU 68 - HN PHE 16 21.30 +/- 0.99 0.002% * 0.3677% (0.48 0.02 0.02) = 0.000% QG2 THR 2 - HN PHE 16 23.21 +/- 1.23 0.001% * 0.3305% (0.43 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN PHE 16 24.39 +/- 1.17 0.001% * 0.0754% (0.10 0.02 0.02) = 0.000% QG2 THR 111 - HN PHE 16 40.22 +/-12.33 0.000% * 0.0667% (0.09 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.28, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.319, support = 8.64, residual support = 140.3: QD PHE 16 - HN PHE 16 2.93 +/- 0.22 99.539% * 99.0887% (0.32 8.64 140.33) = 99.998% kept HE1 HIS 80 - HN PHE 16 9.82 +/- 1.99 0.258% * 0.3356% (0.47 0.02 0.02) = 0.001% QE PHE 91 - HN PHE 16 16.30 +/- 5.16 0.203% * 0.3181% (0.44 0.02 0.02) = 0.001% HN ASP- 63 - HN PHE 16 23.08 +/- 1.66 0.001% * 0.2576% (0.36 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 726 (4.17, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.466, support = 3.46, residual support = 21.3: HB THR 14 - HN PHE 16 3.79 +/- 0.52 99.718% * 96.6887% (0.47 3.46 21.31) = 99.998% kept HA GLU- 89 - HN PHE 16 16.54 +/- 5.50 0.141% * 0.5791% (0.48 0.02 0.02) = 0.001% HA LEU 37 - HN PHE 16 14.24 +/- 2.08 0.077% * 0.5791% (0.48 0.02 0.02) = 0.000% HA VAL 84 - HN PHE 16 15.60 +/- 1.51 0.024% * 0.4730% (0.39 0.02 0.02) = 0.000% HA GLU- 98 - HN PHE 16 23.74 +/- 7.65 0.019% * 0.5124% (0.43 0.02 0.02) = 0.000% HA THR 85 - HN PHE 16 18.00 +/- 1.60 0.012% * 0.3108% (0.26 0.02 0.02) = 0.000% HA1 GLY 76 - HN PHE 16 18.68 +/- 1.53 0.009% * 0.1643% (0.14 0.02 0.02) = 0.000% HA THR 2 - HN PHE 16 27.67 +/- 0.87 0.001% * 0.1473% (0.12 0.02 0.02) = 0.000% HA LYS+ 118 - HN PHE 16 65.88 +/-16.77 0.000% * 0.5453% (0.45 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.03 A, kept. Peak 727 (4.49, 7.63, 118.84 ppm): 8 chemical-shift based assignments, quality = 0.441, support = 3.45, residual support = 21.2: HA THR 14 - HN PHE 16 4.13 +/- 0.39 94.202% * 80.9473% (0.44 3.46 21.31) = 99.449% kept HA ALA 13 - HN PHE 16 7.83 +/- 0.50 2.455% * 16.8750% (0.39 0.81 0.02) = 0.540% kept HB THR 11 - HN PHE 16 7.78 +/- 1.03 3.116% * 0.2339% (0.22 0.02 0.02) = 0.010% HA ASP- 93 - HN PHE 16 19.05 +/- 6.01 0.109% * 0.3164% (0.30 0.02 0.02) = 0.000% HA ASP- 90 - HN PHE 16 18.29 +/- 5.51 0.063% * 0.5171% (0.49 0.02 0.02) = 0.000% HA MET 96 - HN PHE 16 22.25 +/- 6.95 0.030% * 0.3788% (0.36 0.02 0.02) = 0.000% HA ASP- 44 - HN PHE 16 17.70 +/- 1.44 0.021% * 0.2145% (0.20 0.02 0.02) = 0.000% HA THR 62 - HN PHE 16 22.82 +/- 3.03 0.005% * 0.5171% (0.49 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 729 (-1.14, 7.63, 118.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 730 (4.86, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.291, support = 0.02, residual support = 0.02: HA THR 10 - HN PHE 16 8.71 +/- 1.84 81.820% * 14.1873% (0.22 0.02 0.02) = 69.051% kept HA ASP- 83 - HN PHE 16 12.98 +/- 0.97 10.969% * 30.5392% (0.48 0.02 0.02) = 19.927% kept HA ILE 79 - HN PHE 16 14.09 +/- 1.37 6.646% * 25.3390% (0.39 0.02 0.02) = 10.018% kept HA ASP- 54 - HN PHE 16 22.47 +/- 3.73 0.564% * 29.9345% (0.47 0.02 0.02) = 1.004% kept Distance limit 5.50 A violated in 16 structures by 2.94 A, eliminated. Peak unassigned. Peak 731 (1.85, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 4.47, residual support = 46.9: O HB VAL 82 - HN VAL 82 3.09 +/- 0.49 96.800% * 99.4600% (0.88 10.0 4.47 46.87) = 99.998% kept QB LYS+ 32 - HN VAL 82 6.62 +/- 0.82 1.568% * 0.0995% (0.88 1.0 0.02 0.02) = 0.002% QB GLU- 60 - HN VAL 82 8.50 +/- 2.13 0.545% * 0.0450% (0.40 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN VAL 82 8.08 +/- 0.61 0.477% * 0.0199% (0.18 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN VAL 82 9.64 +/- 1.02 0.156% * 0.0568% (0.50 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN VAL 82 11.66 +/- 1.45 0.068% * 0.0984% (0.87 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN VAL 82 10.68 +/- 0.82 0.091% * 0.0689% (0.61 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN VAL 82 9.15 +/- 1.11 0.247% * 0.0199% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 82 14.02 +/- 1.01 0.014% * 0.0729% (0.64 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 82 17.95 +/- 3.70 0.032% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 82 20.15 +/- 0.79 0.002% * 0.0413% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.03 A, kept. Peak 732 (0.69, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.656, support = 4.21, residual support = 45.2: QG1 VAL 82 - HN VAL 82 2.39 +/- 0.48 84.610% * 75.4506% (0.68 4.25 46.87) = 94.653% kept QG2 THR 10 - HN VAL 82 3.90 +/- 0.70 15.102% * 23.8786% (0.25 3.58 15.19) = 5.347% kept QD1 ILE 79 - HN VAL 82 7.80 +/- 0.55 0.096% * 0.1436% (0.27 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 82 8.62 +/- 1.35 0.070% * 0.1436% (0.27 0.02 0.02) = 0.000% QD1 LEU 31 - HN VAL 82 8.28 +/- 1.06 0.108% * 0.0815% (0.16 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 82 10.91 +/- 0.81 0.013% * 0.1587% (0.30 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 82 18.46 +/- 0.68 0.001% * 0.1436% (0.27 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 733 (5.24, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 3.76, residual support = 22.7: O HA ALA 81 - HN VAL 82 2.21 +/- 0.04 99.985% * 99.8462% (0.88 10.0 3.76 22.66) = 100.000% kept HA LEU 50 - HN VAL 82 9.75 +/- 0.45 0.014% * 0.0732% (0.64 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN VAL 82 16.52 +/- 0.81 0.001% * 0.0807% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 734 (8.61, 8.62, 118.62 ppm): 1 diagonal assignment: HN VAL 82 - HN VAL 82 (0.77) kept Peak 735 (1.07, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.87, support = 3.06, residual support = 19.7: QB ALA 81 - HN VAL 82 3.39 +/- 0.19 65.635% * 43.7350% (0.88 2.73 22.66) = 60.240% kept QG2 THR 10 - HN VAL 82 3.90 +/- 0.70 33.949% * 55.8084% (0.86 3.58 15.19) = 39.759% kept HG3 LYS+ 32 - HN VAL 82 8.84 +/- 1.36 0.287% * 0.0900% (0.25 0.02 0.02) = 0.001% HB3 LEU 50 - HN VAL 82 10.63 +/- 0.74 0.080% * 0.1833% (0.50 0.02 0.02) = 0.000% QD2 LEU 71 - HN VAL 82 11.45 +/- 1.01 0.050% * 0.1833% (0.50 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 737 (9.06, 8.62, 118.62 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 8.66, residual support = 44.1: T HN ARG+ 47 - HN VAL 82 2.18 +/- 0.55 100.000% *100.0000% (0.87 10.00 8.66 44.13) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.02 A, kept. Peak 738 (4.31, 8.62, 118.62 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 3.68, residual support = 46.9: O HA VAL 82 - HN VAL 82 2.93 +/- 0.03 99.985% * 99.6498% (0.89 10.0 3.68 46.87) = 100.000% kept HA ASP- 55 - HN VAL 82 15.79 +/- 1.51 0.005% * 0.0725% (0.64 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 82 16.16 +/- 1.16 0.004% * 0.0725% (0.64 1.0 0.02 0.02) = 0.000% HA SER 95 - HN VAL 82 17.49 +/- 2.19 0.003% * 0.0686% (0.61 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN VAL 82 17.77 +/- 0.42 0.002% * 0.0486% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN VAL 82 18.78 +/- 0.60 0.001% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 82 43.12 +/- 9.83 0.000% * 0.0448% (0.40 1.0 0.02 0.02) = 0.000% HA THR 111 - HN VAL 82 48.10 +/-11.00 0.000% * 0.0278% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 740 (0.86, 8.62, 118.62 ppm): 13 chemical-shift based assignments, quality = 0.637, support = 3.21, residual support = 13.9: QG2 THR 10 - HN VAL 82 3.90 +/- 0.70 53.276% * 42.8803% (0.66 3.58 15.19) = 85.130% kept QG2 VAL 84 - HN VAL 82 4.70 +/- 1.05 33.061% * 8.0751% (0.43 1.03 8.34) = 9.949% kept QG2 ILE 9 - HN VAL 82 7.22 +/- 1.17 1.917% * 21.9844% (0.68 1.79 0.02) = 1.570% kept QG2 ILE 79 - HN VAL 82 6.07 +/- 0.25 3.568% * 11.0027% (0.40 1.53 0.02) = 1.463% kept QG1 VAL 84 - HN VAL 82 6.56 +/- 0.75 5.353% * 6.3000% (0.71 0.49 8.34) = 1.257% kept QG2 VAL 39 - HN VAL 82 7.01 +/- 0.85 2.038% * 8.2134% (0.64 0.70 0.02) = 0.624% kept QD1 ILE 9 - HN VAL 82 8.78 +/- 1.22 0.441% * 0.2784% (0.77 0.02 0.02) = 0.005% QD1 LEU 50 - HN VAL 82 11.00 +/- 0.40 0.110% * 0.2681% (0.74 0.02 0.02) = 0.001% QD1 LEU 7 - HN VAL 82 10.94 +/- 0.72 0.116% * 0.1947% (0.54 0.02 0.02) = 0.001% QD1 LEU 68 - HN VAL 82 12.27 +/- 0.73 0.052% * 0.3202% (0.89 0.02 0.02) = 0.001% QD2 LEU 37 - HN VAL 82 12.68 +/- 1.00 0.047% * 0.3202% (0.89 0.02 0.02) = 0.001% HG LEU 71 - HN VAL 82 14.71 +/- 1.29 0.021% * 0.0991% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 82 45.78 +/-10.16 0.000% * 0.0635% (0.18 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 741 (2.01, 8.62, 118.62 ppm): 14 chemical-shift based assignments, quality = 0.885, support = 3.08, residual support = 18.3: HG3 MET 46 - HN VAL 82 4.09 +/- 0.61 93.376% * 69.5727% (0.89 3.10 18.47) = 99.024% kept HB ILE 9 - HN VAL 82 9.55 +/- 1.77 2.302% * 27.2465% (0.84 1.28 0.02) = 0.956% kept HG3 GLU- 60 - HN VAL 82 9.40 +/- 2.25 1.893% * 0.4156% (0.82 0.02 0.02) = 0.012% HB ILE 79 - HN VAL 82 9.22 +/- 0.38 0.981% * 0.2731% (0.54 0.02 0.02) = 0.004% QB MET 18 - HN VAL 82 10.48 +/- 1.22 0.603% * 0.2019% (0.40 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN VAL 82 13.02 +/- 0.80 0.129% * 0.4493% (0.89 0.02 0.02) = 0.001% HG2 PRO 17 - HN VAL 82 12.34 +/- 1.95 0.457% * 0.0891% (0.18 0.02 0.02) = 0.001% HB3 MET 26 - HN VAL 82 15.44 +/- 1.12 0.054% * 0.2731% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 82 15.83 +/- 1.14 0.041% * 0.3270% (0.64 0.02 0.02) = 0.000% QG MET 96 - HN VAL 82 16.71 +/- 2.90 0.101% * 0.1123% (0.22 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 82 19.20 +/- 4.25 0.028% * 0.2731% (0.54 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 82 18.75 +/- 3.67 0.031% * 0.1390% (0.27 0.02 0.02) = 0.000% QG MET 102 - HN VAL 82 24.49 +/- 4.88 0.005% * 0.3906% (0.77 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 82 55.13 +/-11.81 0.000% * 0.2369% (0.47 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.03 A, kept. Peak 742 (5.10, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 2.69, residual support = 18.3: HA MET 46 - HN VAL 82 3.87 +/- 0.44 90.453% * 93.3253% (0.61 2.71 18.47) = 99.251% kept HA THR 11 - HN VAL 82 6.25 +/- 1.02 9.547% * 6.6747% (0.33 0.35 0.67) = 0.749% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 743 (1.58, 8.62, 118.62 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 3.02, residual support = 40.3: HG2 ARG+ 47 - HN VAL 82 4.87 +/- 0.45 70.442% * 76.6419% (0.89 3.21 44.13) = 90.167% kept HB3 GLN 49 - HN VAL 82 5.86 +/- 0.96 28.474% * 20.6642% (0.57 1.33 5.39) = 9.827% kept HB2 LEU 57 - HN VAL 82 12.21 +/- 1.18 0.377% * 0.4694% (0.87 0.02 0.02) = 0.003% QD LYS+ 58 - HN VAL 82 13.68 +/- 0.65 0.171% * 0.4747% (0.88 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN VAL 82 14.84 +/- 0.86 0.108% * 0.4295% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN VAL 82 13.13 +/- 0.68 0.198% * 0.2088% (0.39 0.02 0.02) = 0.001% QD LYS+ 66 - HN VAL 82 15.29 +/- 1.95 0.133% * 0.2905% (0.54 0.02 0.02) = 0.001% HB3 LEU 37 - HN VAL 82 15.65 +/- 0.62 0.076% * 0.1634% (0.30 0.02 0.02) = 0.000% QD LYS+ 69 - HN VAL 82 19.14 +/- 0.79 0.021% * 0.1797% (0.33 0.02 0.02) = 0.000% QB ARG+ 115 - HN VAL 82 51.74 +/-11.31 0.001% * 0.4779% (0.89 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.03 A, kept. Peak 744 (1.32, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.301, support = 3.56, residual support = 15.1: QG2 THR 10 - HN VAL 82 3.90 +/- 0.70 92.906% * 56.0258% (0.30 3.58 15.19) = 96.849% kept HG12 ILE 48 - HN VAL 82 6.84 +/- 0.57 4.312% * 38.9328% (0.25 3.06 11.49) = 3.123% kept HB3 LEU 35 - HN VAL 82 8.04 +/- 0.56 1.604% * 0.6656% (0.64 0.02 0.02) = 0.020% QG LYS+ 92 - HN VAL 82 13.64 +/- 2.77 0.733% * 0.2286% (0.22 0.02 0.02) = 0.003% HG2 LYS+ 20 - HN VAL 82 13.11 +/- 1.35 0.082% * 0.9146% (0.89 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN VAL 82 14.95 +/- 0.74 0.047% * 0.8985% (0.87 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN VAL 82 13.13 +/- 0.68 0.087% * 0.4503% (0.44 0.02 0.02) = 0.001% HB3 LEU 28 - HN VAL 82 12.75 +/- 1.40 0.112% * 0.3127% (0.30 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN VAL 82 12.98 +/- 1.31 0.107% * 0.3127% (0.30 0.02 0.02) = 0.001% HB3 LYS+ 21 - HN VAL 82 18.89 +/- 0.93 0.010% * 0.5930% (0.57 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 82 63.71 +/-13.87 0.000% * 0.6656% (0.64 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 745 (8.75, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.517, support = 0.02, residual support = 0.02: HN LYS+ 32 - HN VAL 82 10.04 +/- 0.95 83.258% * 59.6015% (0.54 0.02 0.02) = 88.005% kept HN LYS+ 20 - HN VAL 82 13.33 +/- 1.05 16.742% * 40.3985% (0.36 0.02 0.02) = 11.995% kept Distance limit 4.62 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 746 (2.41, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 3.55, residual support = 28.8: O HB3 ASP- 55 - HN ASP- 55 3.74 +/- 0.35 99.998% * 99.8622% (0.46 10.0 3.55 28.84) = 100.000% kept HG3 MET 26 - HN ASP- 55 23.39 +/- 1.56 0.002% * 0.1378% (0.63 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 747 (4.33, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 4.05, residual support = 28.8: O HA ASP- 55 - HN ASP- 55 2.41 +/- 0.28 99.995% * 99.3128% (0.66 10.0 4.05 28.84) = 100.000% kept HA ASP- 75 - HN ASP- 55 14.62 +/- 1.09 0.003% * 0.1229% (0.82 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN ASP- 55 16.91 +/- 1.11 0.001% * 0.1200% (0.80 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 55 18.33 +/- 1.10 0.001% * 0.0443% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 55 21.78 +/- 2.11 0.000% * 0.1127% (0.75 1.0 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 55 27.07 +/- 6.26 0.000% * 0.1041% (0.69 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 55 22.63 +/- 0.94 0.000% * 0.1041% (0.69 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 55 23.19 +/- 2.45 0.000% * 0.0534% (0.36 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 55 21.28 +/- 1.39 0.000% * 0.0257% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 748 (8.08, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 8.13, residual support = 33.7: T HN ASP- 54 - HN ASP- 55 1.88 +/- 0.16 99.999% * 98.7841% (0.87 10.00 8.13 33.67) = 100.000% kept T HN LEU 71 - HN ASP- 55 16.71 +/- 1.33 0.000% * 0.6390% (0.56 10.00 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 55 43.58 +/-13.35 0.001% * 0.0406% (0.36 1.00 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 55 24.40 +/- 3.86 0.000% * 0.3707% (0.33 10.00 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 55 23.62 +/- 0.80 0.000% * 0.0825% (0.72 1.00 0.02 0.02) = 0.000% HN LEU 35 - HN ASP- 55 22.59 +/- 0.73 0.000% * 0.0305% (0.27 1.00 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 55 26.30 +/- 2.14 0.000% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN ASP- 55 62.07 +/-16.53 0.000% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 55 74.59 +/-17.49 0.000% * 0.0134% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.28, 8.28, 118.51 ppm): 1 diagonal assignment: HN ASP- 55 - HN ASP- 55 (0.84) kept Peak 750 (4.84, 8.28, 118.51 ppm): 5 chemical-shift based assignments, quality = 0.389, support = 3.93, residual support = 33.7: O HA ASP- 54 - HN ASP- 55 3.16 +/- 0.27 99.933% * 99.4091% (0.39 10.0 3.93 33.67) = 100.000% kept HA ILE 79 - HN ASP- 55 11.24 +/- 0.85 0.058% * 0.1434% (0.56 1.0 0.02 0.02) = 0.000% HA THR 10 - HN ASP- 55 17.28 +/- 1.38 0.005% * 0.2097% (0.82 1.0 0.02 0.02) = 0.000% HA ASN 12 - HN ASP- 55 18.94 +/- 1.97 0.003% * 0.1989% (0.78 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 55 21.69 +/- 0.90 0.001% * 0.0388% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 751 (3.77, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.778, support = 3.08, residual support = 17.3: HA2 GLY 53 - HN ASP- 55 4.89 +/- 0.25 99.813% * 99.6936% (0.78 3.08 17.35) = 100.000% kept HA2 GLY 108 - HN ASP- 55 48.92 +/-15.27 0.184% * 0.1264% (0.15 0.02 0.02) = 0.000% HA2 GLY 40 - HN ASP- 55 28.42 +/- 1.43 0.003% * 0.1800% (0.22 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.03 A, kept. Peak 752 (4.00, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 3.08, residual support = 17.3: HA1 GLY 53 - HN ASP- 55 4.34 +/- 0.45 99.968% * 98.9781% (0.87 3.08 17.35) = 100.000% kept HA VAL 97 - HN ASP- 55 29.07 +/- 6.70 0.031% * 0.6313% (0.85 0.02 0.02) = 0.000% HA VAL 114 - HN ASP- 55 62.95 +/-16.53 0.001% * 0.3906% (0.53 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 753 (2.94, 8.28, 118.51 ppm): 11 chemical-shift based assignments, quality = 0.435, support = 3.78, residual support = 28.0: O HB2 ASP- 55 - HN ASP- 55 3.29 +/- 0.16 85.649% * 77.7797% (0.42 10.0 3.80 28.84) = 95.749% kept HB2 PHE 51 - HN ASP- 55 5.21 +/- 1.23 13.836% * 21.3694% (0.72 1.0 3.20 8.96) = 4.250% kept HE3 LYS+ 58 - HN ASP- 55 8.29 +/- 1.11 0.493% * 0.1566% (0.85 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HN ASP- 55 20.23 +/- 3.73 0.005% * 0.0841% (0.46 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 55 15.65 +/- 1.55 0.010% * 0.0316% (0.17 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 55 19.45 +/- 1.38 0.002% * 0.0657% (0.36 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 55 47.32 +/-13.99 0.001% * 0.1280% (0.69 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 55 20.15 +/- 1.61 0.002% * 0.0657% (0.36 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN ASP- 55 22.64 +/- 1.47 0.001% * 0.0969% (0.53 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 55 26.20 +/- 1.08 0.000% * 0.1566% (0.85 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 55 24.48 +/- 0.89 0.001% * 0.0657% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.82, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 4.61, residual support = 17.3: T HN GLY 53 - HN ASP- 55 3.59 +/- 0.67 99.996% * 99.9772% (0.75 10.00 4.61 17.35) = 100.000% kept HN VAL 97 - HN ASP- 55 28.86 +/- 6.22 0.004% * 0.0228% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.55, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.931, support = 6.08, residual support = 57.1: O HB3 LYS+ 69 - HN LYS+ 69 2.73 +/- 0.33 84.219% * 77.9657% (0.93 10.0 6.08 57.07) = 95.264% kept QD LYS+ 69 - HN LYS+ 69 3.95 +/- 0.38 15.031% * 21.7167% (0.86 1.0 6.08 57.07) = 4.736% kept HG2 LYS+ 66 - HN LYS+ 69 6.57 +/- 1.08 0.671% * 0.0434% (0.52 1.0 0.02 4.65) = 0.000% HG LEU 61 - HN LYS+ 69 12.38 +/- 2.13 0.025% * 0.0715% (0.86 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 69 12.29 +/- 1.27 0.013% * 0.0495% (0.59 1.0 0.02 0.02) = 0.000% QD LYS+ 58 - HN LYS+ 69 11.03 +/- 1.53 0.034% * 0.0163% (0.20 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 69 16.33 +/- 0.90 0.002% * 0.0715% (0.86 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 69 14.64 +/- 1.07 0.004% * 0.0281% (0.34 1.0 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 69 16.97 +/- 0.85 0.002% * 0.0144% (0.17 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 69 64.50 +/-11.08 0.000% * 0.0229% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.89, 8.45, 118.33 ppm): 11 chemical-shift based assignments, quality = 0.275, support = 6.19, residual support = 57.1: O HB2 LYS+ 69 - HN LYS+ 69 2.39 +/- 0.25 99.238% * 97.7808% (0.27 10.0 6.19 57.07) = 99.998% kept HG3 GLU- 3 - HN LYS+ 69 6.52 +/- 1.26 0.564% * 0.3447% (0.97 1.0 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN LYS+ 69 7.70 +/- 0.50 0.169% * 0.1991% (0.56 1.0 0.02 4.65) = 0.000% QB GLU- 60 - HN LYS+ 69 11.32 +/- 2.25 0.023% * 0.0877% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LYS+ 69 14.46 +/- 0.76 0.003% * 0.2816% (0.79 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN LYS+ 69 21.18 +/- 5.61 0.001% * 0.1577% (0.44 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 69 23.15 +/- 5.98 0.001% * 0.1991% (0.56 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 69 20.28 +/- 0.82 0.000% * 0.2554% (0.72 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 69 18.08 +/- 1.52 0.001% * 0.0877% (0.25 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 69 26.27 +/- 6.62 0.000% * 0.3246% (0.91 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 69 23.59 +/- 2.84 0.000% * 0.2816% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 757 (8.45, 8.45, 118.33 ppm): 1 diagonal assignment: HN LYS+ 69 - HN LYS+ 69 (0.99) kept Peak 758 (4.34, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.916, support = 5.87, residual support = 54.9: O HA LYS+ 69 - HN LYS+ 69 2.87 +/- 0.02 57.118% * 88.2817% (0.95 10.0 5.98 57.07) = 91.341% kept HB2 SER 67 - HN LYS+ 69 3.05 +/- 0.34 42.228% * 11.3195% (0.52 1.0 4.70 31.48) = 8.659% kept HA LYS+ 66 - HN LYS+ 69 6.83 +/- 0.53 0.335% * 0.0907% (0.98 1.0 0.02 4.65) = 0.001% HA ALA 65 - HN LYS+ 69 9.15 +/- 1.06 0.075% * 0.0732% (0.79 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 69 7.56 +/- 0.52 0.187% * 0.0160% (0.17 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 69 9.48 +/- 0.48 0.047% * 0.0555% (0.60 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN LYS+ 69 12.61 +/- 0.74 0.009% * 0.0915% (0.99 1.0 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 69 23.66 +/- 7.93 0.002% * 0.0376% (0.41 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 69 19.28 +/- 0.93 0.001% * 0.0343% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 759 (6.43, 8.45, 118.33 ppm): 1 chemical-shift based assignment, quality = 0.886, support = 5.89, residual support = 30.2: QE TYR 5 - HN LYS+ 69 3.18 +/- 0.42 100.000% *100.0000% (0.89 5.89 30.19) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.01 A, kept. Peak 760 (1.41, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 4.3, residual support = 4.57: HG3 LYS+ 66 - HN LYS+ 69 5.68 +/- 1.19 73.782% * 88.8352% (0.91 4.38 4.65) = 98.144% kept QB ALA 65 - HN LYS+ 69 8.40 +/- 1.21 13.245% * 4.9389% (0.95 0.23 0.02) = 0.979% kept HB2 ARG+ 74 - HN LYS+ 69 8.04 +/- 1.14 11.593% * 5.0049% (0.52 0.43 0.15) = 0.869% kept HB3 LYS+ 58 - HN LYS+ 69 12.29 +/- 1.27 0.753% * 0.4168% (0.94 0.02 0.02) = 0.005% HG2 LYS+ 58 - HN LYS+ 69 13.17 +/- 1.00 0.447% * 0.3521% (0.79 0.02 0.02) = 0.002% QG2 THR 10 - HN LYS+ 69 15.75 +/- 1.22 0.148% * 0.0730% (0.16 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 69 20.00 +/- 0.57 0.032% * 0.3020% (0.68 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 69 66.09 +/-11.50 0.000% * 0.0770% (0.17 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 9 structures by 0.95 A, kept. Peak 761 (3.59, 8.45, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 6.77, residual support = 43.5: HA ALA 24 - HN LYS+ 69 3.19 +/- 0.29 97.607% * 99.4564% (0.95 6.77 43.51) = 99.997% kept HA2 GLY 25 - HN LYS+ 69 6.03 +/- 0.48 2.368% * 0.1143% (0.37 0.02 5.18) = 0.003% HA LYS+ 32 - HN LYS+ 69 13.01 +/- 0.93 0.025% * 0.1482% (0.48 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 69 22.44 +/- 1.57 0.001% * 0.2811% (0.91 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.13, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.953, support = 7.21, residual support = 46.6: HB3 LEU 68 - HN LYS+ 69 3.58 +/- 0.49 89.964% * 98.6241% (0.95 7.21 46.60) = 99.981% kept QG2 THR 2 - HN LYS+ 69 9.02 +/- 1.93 6.071% * 0.2457% (0.86 0.02 0.02) = 0.017% HG2 ARG+ 74 - HN LYS+ 69 7.50 +/- 1.36 3.880% * 0.0561% (0.20 0.02 0.15) = 0.002% HG3 ARG+ 78 - HN LYS+ 69 14.95 +/- 0.55 0.021% * 0.2734% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 69 14.14 +/- 0.65 0.028% * 0.2057% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 15.75 +/- 1.22 0.017% * 0.2417% (0.84 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 69 19.39 +/- 0.89 0.005% * 0.2541% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN LYS+ 69 16.33 +/- 0.73 0.012% * 0.0496% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - HN LYS+ 69 42.97 +/-10.19 0.003% * 0.0496% (0.17 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.04 A, kept. Peak 763 (0.62, 8.45, 118.33 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 6.34, residual support = 43.5: QB ALA 24 - HN LYS+ 69 2.48 +/- 0.58 99.778% * 99.5276% (0.99 6.34 43.51) = 100.000% kept QG1 VAL 4 - HN LYS+ 69 8.26 +/- 0.37 0.149% * 0.2724% (0.86 0.02 0.02) = 0.000% QD1 LEU 35 - HN LYS+ 69 10.46 +/- 0.69 0.031% * 0.0969% (0.30 0.02 0.02) = 0.000% QD1 ILE 48 - HN LYS+ 69 10.76 +/- 0.90 0.039% * 0.0485% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 15.75 +/- 1.22 0.003% * 0.0545% (0.17 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.86, 8.45, 118.33 ppm): 13 chemical-shift based assignments, quality = 0.883, support = 7.75, residual support = 44.4: QD1 LEU 68 - HN LYS+ 69 4.71 +/- 0.37 55.290% * 87.2918% (0.93 7.97 46.60) = 93.035% kept HG LEU 71 - HN LYS+ 69 5.23 +/- 0.42 32.357% * 11.0973% (0.20 4.84 15.62) = 6.922% kept QD1 LEU 7 - HN LYS+ 69 6.65 +/- 0.45 7.566% * 0.1771% (0.76 0.02 0.02) = 0.026% QD1 LEU 50 - HN LYS+ 69 7.62 +/- 0.41 3.325% * 0.2192% (0.93 0.02 0.02) = 0.014% QG2 ILE 79 - HN LYS+ 69 9.48 +/- 0.51 0.881% * 0.0715% (0.30 0.02 0.02) = 0.001% QD1 ILE 9 - HN LYS+ 69 11.74 +/- 1.04 0.272% * 0.1683% (0.72 0.02 0.02) = 0.001% QG2 ILE 9 - HN LYS+ 69 13.61 +/- 2.00 0.172% * 0.1405% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 15.75 +/- 1.22 0.045% * 0.1756% (0.75 0.02 0.02) = 0.000% QD2 LEU 37 - HN LYS+ 69 16.72 +/- 1.48 0.032% * 0.2271% (0.97 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 69 18.39 +/- 1.05 0.016% * 0.1499% (0.64 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 69 18.00 +/- 0.72 0.018% * 0.1312% (0.56 0.02 0.02) = 0.000% QG2 VAL 84 - HN LYS+ 69 17.03 +/- 0.76 0.025% * 0.0790% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 69 49.54 +/- 9.67 0.001% * 0.0715% (0.30 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.06 A, kept. Peak 766 (2.19, 8.45, 118.33 ppm): 13 chemical-shift based assignments, quality = 0.91, support = 8.0, residual support = 46.6: HB2 LEU 68 - HN LYS+ 69 3.93 +/- 0.34 67.152% * 42.9833% (0.89 7.44 46.60) = 64.530% kept HG LEU 68 - HN LYS+ 69 4.88 +/- 0.87 28.268% * 56.1087% (0.95 9.03 46.60) = 35.458% kept HB2 MET 26 - HN LYS+ 69 6.95 +/- 0.57 2.263% * 0.1243% (0.95 0.02 0.02) = 0.006% HG2 GLU- 3 - HN LYS+ 69 7.79 +/- 1.29 1.884% * 0.1277% (0.98 0.02 0.02) = 0.005% HG2 PRO 23 - HN LYS+ 69 9.61 +/- 0.37 0.309% * 0.0398% (0.30 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 69 12.14 +/- 0.77 0.082% * 0.0226% (0.17 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LYS+ 69 17.45 +/- 0.99 0.009% * 0.1155% (0.89 0.02 0.02) = 0.000% QG GLU- 98 - HN LYS+ 69 23.43 +/- 5.44 0.004% * 0.0935% (0.72 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LYS+ 69 20.04 +/- 0.90 0.004% * 0.0935% (0.72 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LYS+ 69 18.07 +/- 0.61 0.007% * 0.0439% (0.34 0.02 0.02) = 0.000% HG2 GLN 49 - HN LYS+ 69 16.21 +/- 1.08 0.014% * 0.0199% (0.15 0.02 0.02) = 0.000% QG GLU- 89 - HN LYS+ 69 23.17 +/- 2.70 0.002% * 0.1243% (0.95 0.02 0.02) = 0.000% QG GLU- 101 - HN LYS+ 69 26.38 +/- 6.14 0.002% * 0.1031% (0.79 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.14 A, kept. Peak 767 (3.88, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.973, support = 7.57, residual support = 43.5: O HA LEU 68 - HN LYS+ 69 3.47 +/- 0.04 51.748% * 77.7159% (0.97 10.0 8.11 46.60) = 79.247% kept HB3 SER 67 - HN LYS+ 69 3.50 +/- 0.77 48.231% * 21.8362% (0.99 1.0 5.51 31.48) = 20.753% kept QB SER 95 - HN LYS+ 69 20.71 +/- 7.75 0.011% * 0.0662% (0.83 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 69 16.07 +/- 0.73 0.006% * 0.0417% (0.52 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 69 22.14 +/- 0.84 0.001% * 0.0777% (0.97 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 69 21.79 +/- 0.75 0.001% * 0.0711% (0.89 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 69 20.59 +/- 0.78 0.001% * 0.0355% (0.44 1.0 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 69 23.56 +/- 0.76 0.001% * 0.0662% (0.83 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 69 44.61 +/-10.16 0.000% * 0.0786% (0.98 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 69 22.46 +/- 1.55 0.001% * 0.0107% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 768 (2.90, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.678, support = 5.11, residual support = 57.9: HB2 ASP- 70 - HN LYS+ 69 4.82 +/- 0.39 79.762% * 97.1706% (0.68 5.11 57.94) = 99.870% kept HD3 ARG+ 74 - HN LYS+ 69 7.02 +/- 1.56 18.066% * 0.5109% (0.91 0.02 0.15) = 0.119% HB2 ASP- 63 - HN LYS+ 69 10.28 +/- 1.48 1.137% * 0.3802% (0.68 0.02 0.02) = 0.006% HB2 ASP- 30 - HN LYS+ 69 10.41 +/- 0.83 0.928% * 0.3802% (0.68 0.02 0.02) = 0.005% HE3 LYS+ 33 - HN LYS+ 69 15.58 +/- 1.02 0.080% * 0.5425% (0.97 0.02 0.02) = 0.001% HB2 ASP- 54 - HN LYS+ 69 20.51 +/- 1.64 0.014% * 0.5485% (0.98 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 69 25.16 +/- 1.29 0.004% * 0.3133% (0.56 0.02 0.02) = 0.000% HB3 TYR 100 - HN LYS+ 69 28.17 +/- 6.78 0.008% * 0.1539% (0.27 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.04 A, kept. Peak 769 (4.08, 8.45, 118.33 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 1.17, residual support = 5.18: HA1 GLY 25 - HN LYS+ 69 4.72 +/- 0.58 99.955% * 95.4210% (0.93 1.17 5.18) = 100.000% kept HA THR 106 - HN LYS+ 69 40.04 +/- 9.38 0.015% * 1.3765% (0.79 0.02 0.02) = 0.000% HB2 SER 45 - HN LYS+ 69 21.96 +/- 0.66 0.012% * 1.1808% (0.68 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 69 40.61 +/- 9.51 0.017% * 0.6452% (0.37 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 69 75.51 +/-12.63 0.000% * 1.3765% (0.79 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.15 A, kept. Peak 770 (4.34, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.404, support = 3.57, residual support = 20.7: O HA ALA 65 - HN ALA 65 2.73 +/- 0.21 91.764% * 82.5489% (0.40 10.0 3.56 20.55) = 98.523% kept HA LYS+ 66 - HN ALA 65 4.40 +/- 0.36 6.630% * 17.1136% (0.40 1.0 4.15 32.01) = 1.476% kept HA ASN 29 - HN ALA 65 6.39 +/- 0.79 0.759% * 0.0863% (0.42 1.0 0.02 36.80) = 0.001% HA SER 95 - HN ALA 65 18.29 +/-10.97 0.663% * 0.0249% (0.12 1.0 0.02 2.30) = 0.000% HB2 SER 67 - HN ALA 65 8.14 +/- 0.60 0.157% * 0.0614% (0.30 1.0 0.02 0.63) = 0.000% HA LYS+ 69 - HN ALA 65 11.32 +/- 0.57 0.020% * 0.0776% (0.38 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN ALA 65 14.65 +/- 0.66 0.004% * 0.0249% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN ALA 65 16.70 +/- 0.89 0.002% * 0.0401% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN ALA 65 21.75 +/- 1.41 0.000% * 0.0223% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 771 (7.38, 7.99, 118.10 ppm): 3 chemical-shift based assignments, quality = 0.414, support = 6.78, residual support = 32.0: HN LYS+ 66 - HN ALA 65 1.99 +/- 0.58 99.999% * 99.8531% (0.41 6.78 32.01) = 100.000% kept HD22 ASN 12 - HN ALA 65 19.81 +/- 1.99 0.000% * 0.0693% (0.10 0.02 0.02) = 0.000% QE PHE 16 - HN ALA 65 22.90 +/- 0.92 0.000% * 0.0776% (0.11 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 772 (3.85, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.391, support = 5.79, residual support = 35.9: O HA1 GLY 64 - HN ALA 65 3.47 +/- 0.27 84.848% * 95.9495% (0.39 10.0 5.82 36.10) = 99.389% kept QB SER 95 - HN ALA 65 15.98 +/-10.46 13.733% * 3.6438% (0.16 1.0 1.81 2.30) = 0.611% kept HB3 SER 67 - HN ALA 65 7.47 +/- 0.82 1.185% * 0.0145% (0.06 1.0 0.02 0.63) = 0.000% HA LEU 31 - HN ALA 65 9.56 +/- 0.68 0.225% * 0.0267% (0.11 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN ALA 65 23.63 +/- 1.81 0.001% * 0.1070% (0.44 1.0 0.02 0.02) = 0.000% HB THR 41 - HN ALA 65 20.13 +/- 0.91 0.002% * 0.0402% (0.16 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN ALA 65 20.17 +/- 1.09 0.002% * 0.0330% (0.14 1.0 0.02 0.02) = 0.000% QB SER 103 - HN ALA 65 27.00 +/- 5.76 0.001% * 0.1060% (0.43 1.0 0.02 0.02) = 0.000% QB SER 113 - HN ALA 65 48.80 +/-10.06 0.001% * 0.0606% (0.25 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN ALA 65 42.22 +/- 8.18 0.000% * 0.0187% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 773 (7.99, 7.99, 118.10 ppm): 1 diagonal assignment: HN ALA 65 - HN ALA 65 (0.43) kept Peak 774 (1.40, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.393, support = 4.41, residual support = 20.6: O QB ALA 65 - HN ALA 65 2.72 +/- 0.28 89.235% * 99.5717% (0.39 10.0 4.41 20.55) = 99.997% kept HG LEU 28 - HN ALA 65 4.64 +/- 0.89 9.178% * 0.0150% (0.06 1.0 0.02 4.44) = 0.002% HG3 LYS+ 66 - HN ALA 65 5.73 +/- 0.72 1.567% * 0.0584% (0.23 1.0 0.02 32.01) = 0.001% HB3 LYS+ 58 - HN ALA 65 14.73 +/- 1.61 0.005% * 0.1011% (0.40 1.0 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 65 15.57 +/- 1.17 0.003% * 0.1025% (0.40 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 65 13.95 +/- 1.31 0.009% * 0.0203% (0.08 1.0 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 65 15.64 +/- 1.60 0.003% * 0.0417% (0.16 1.0 0.02 0.02) = 0.000% QB ALA 13 - HN ALA 65 17.69 +/- 0.90 0.001% * 0.0309% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - HN ALA 65 63.01 +/-11.34 0.000% * 0.0584% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 775 (3.53, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.438, support = 5.06, residual support = 36.1: O HA2 GLY 64 - HN ALA 65 2.85 +/- 0.42 100.000% *100.0000% (0.44 10.0 5.06 36.10) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 776 (4.71, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.338, support = 6.15, residual support = 14.5: HA ASP- 63 - HN ALA 65 5.06 +/- 0.94 45.479% * 85.4987% (0.38 6.68 16.61) = 83.604% kept HA SER 27 - HN ALA 65 4.77 +/- 0.86 54.503% * 13.9913% (0.12 3.41 3.45) = 16.396% kept HA ASP- 52 - HN ALA 65 19.55 +/- 1.48 0.011% * 0.2846% (0.42 0.02 0.02) = 0.000% HA ASN 88 - HN ALA 65 20.84 +/- 2.12 0.007% * 0.2254% (0.33 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.01 A, kept. Peak 777 (1.55, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.265, support = 2.96, residual support = 31.9: HG2 LYS+ 66 - HN ALA 65 5.02 +/- 1.02 82.818% * 94.7282% (0.27 2.97 32.01) = 99.799% kept HG LEU 61 - HN ALA 65 8.37 +/- 1.72 13.778% * 0.9708% (0.40 0.02 0.02) = 0.170% QD LYS+ 69 - HN ALA 65 10.50 +/- 0.89 1.506% * 0.8421% (0.35 0.02 0.02) = 0.016% HB3 LYS+ 69 - HN ALA 65 11.53 +/- 0.60 0.738% * 1.0308% (0.43 0.02 0.02) = 0.010% HB3 LYS+ 58 - HN ALA 65 14.73 +/- 1.61 0.212% * 0.6440% (0.27 0.02 0.02) = 0.002% HG3 LYS+ 34 - HN ALA 65 13.51 +/- 1.32 0.445% * 0.2924% (0.12 0.02 0.02) = 0.002% QD LYS+ 58 - HN ALA 65 13.30 +/- 1.75 0.459% * 0.1623% (0.07 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ALA 65 18.60 +/- 1.17 0.045% * 0.9708% (0.40 0.02 0.02) = 0.001% QD LYS+ 118 - HN ALA 65 61.55 +/-11.21 0.000% * 0.3587% (0.15 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 7 structures by 0.60 A, kept. Peak 778 (2.93, 7.99, 118.10 ppm): 13 chemical-shift based assignments, quality = 0.301, support = 5.28, residual support = 16.3: HB2 ASP- 63 - HN ALA 65 3.57 +/- 1.21 89.710% * 69.9871% (0.30 5.34 16.61) = 98.148% kept HB2 ASP- 70 - HN ALA 65 7.31 +/- 0.68 4.199% * 27.9113% (0.30 2.13 0.02) = 1.832% kept HB2 ASP- 30 - HN ALA 65 7.82 +/- 0.78 3.402% * 0.2619% (0.30 0.02 0.02) = 0.014% HE2 LYS+ 33 - HN ALA 65 10.36 +/- 1.31 0.725% * 0.3053% (0.35 0.02 0.02) = 0.003% HG2 MET 26 - HN ALA 65 9.64 +/- 1.14 0.839% * 0.1301% (0.15 0.02 0.02) = 0.002% HE3 LYS+ 33 - HN ALA 65 9.56 +/- 1.09 1.017% * 0.0588% (0.07 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN ALA 65 15.69 +/- 1.66 0.030% * 0.3053% (0.35 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ALA 65 15.49 +/- 1.64 0.054% * 0.1567% (0.18 0.02 0.02) = 0.000% HB2 PHE 51 - HN ALA 65 18.59 +/- 1.55 0.015% * 0.2159% (0.25 0.02 0.02) = 0.000% HB3 PHE 16 - HN ALA 65 26.19 +/- 1.36 0.002% * 0.3053% (0.35 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ALA 65 23.86 +/- 1.85 0.003% * 0.0951% (0.11 0.02 0.02) = 0.000% HB3 TYR 107 - HN ALA 65 40.47 +/- 7.89 0.001% * 0.2006% (0.23 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ALA 65 23.63 +/- 2.26 0.003% * 0.0668% (0.08 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.18, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.38, support = 5.84, residual support = 36.1: T HN GLY 64 - HN ALA 65 2.82 +/- 0.54 98.832% * 98.3627% (0.38 10.00 5.84 36.10) = 99.999% kept HN LEU 31 - HN ALA 65 7.07 +/- 0.64 0.938% * 0.0947% (0.37 1.00 0.02 0.02) = 0.001% HN MET 96 - HN ALA 65 19.05 +/-10.24 0.222% * 0.1134% (0.44 1.00 0.02 0.02) = 0.000% T HN GLY 86 - HN ALA 65 19.42 +/- 1.08 0.002% * 0.9836% (0.38 10.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN ALA 65 22.22 +/- 7.82 0.005% * 0.1124% (0.43 1.00 0.02 0.02) = 0.000% HN GLY 87 - HN ALA 65 20.60 +/- 1.10 0.001% * 0.1017% (0.39 1.00 0.02 0.02) = 0.000% HN GLY 108 - HN ALA 65 40.98 +/- 8.01 0.000% * 0.1124% (0.43 1.00 0.02 0.02) = 0.000% HN TYR 107 - HN ALA 65 39.13 +/- 7.53 0.000% * 0.0552% (0.21 1.00 0.02 0.02) = 0.000% HN SER 113 - HN ALA 65 52.86 +/-10.66 0.000% * 0.0387% (0.15 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN ALA 65 61.61 +/-11.56 0.000% * 0.0252% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 780 (2.08, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.685, support = 1.97, residual support = 20.0: HB VAL 38 - HN LEU 35 5.10 +/- 0.35 39.711% * 39.2652% (0.49 2.76 33.06) = 45.564% kept HB VAL 43 - HN LEU 35 5.02 +/- 0.82 48.566% * 31.9868% (0.92 1.18 8.75) = 45.395% kept HB2 LEU 31 - HN LEU 35 6.53 +/- 0.49 11.196% * 27.6148% (0.49 1.94 11.00) = 9.034% kept HB2 LEU 28 - HN LEU 35 10.51 +/- 0.32 0.518% * 0.4021% (0.69 0.02 0.02) = 0.006% HG3 GLN 56 - HN LEU 35 23.53 +/- 1.21 0.004% * 0.4687% (0.80 0.02 0.02) = 0.000% HB2 GLN 56 - HN LEU 35 22.52 +/- 0.64 0.005% * 0.2624% (0.45 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.25 A, kept. Peak 781 (7.75, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.571, support = 11.8, residual support = 95.7: T HN LYS+ 34 - HN LEU 35 2.43 +/- 0.27 44.685% * 81.6578% (0.69 10.00 12.20 99.58) = 78.244% kept T HN GLU- 36 - HN LEU 35 2.32 +/- 0.09 55.315% * 18.3422% (0.15 10.00 10.34 81.68) = 21.756% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.82, 8.06, 118.07 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 8.69, residual support = 241.2: O HB2 LEU 35 - HN LEU 35 3.13 +/- 0.60 51.316% * 63.1026% (1.00 10.0 8.83 242.30) = 75.108% kept HG LEU 35 - HN LEU 35 3.37 +/- 0.87 39.656% * 26.4120% (1.00 1.0 8.37 242.30) = 24.294% kept HG2 LYS+ 32 - HN LEU 35 5.24 +/- 0.11 2.475% * 10.3654% (0.76 1.0 4.30 53.02) = 0.595% kept QB LYS+ 32 - HN LEU 35 4.47 +/- 0.31 5.979% * 0.0097% (0.15 1.0 0.02 53.02) = 0.001% HB3 MET 46 - HN LEU 35 6.98 +/- 0.65 0.551% * 0.0597% (0.95 1.0 0.02 0.02) = 0.001% HB2 LEU 50 - HN LEU 35 13.95 +/- 0.89 0.007% * 0.0408% (0.65 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 35 12.61 +/- 0.80 0.016% * 0.0097% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.04 A, kept. Peak 783 (0.71, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.248, support = 9.38, residual support = 241.4: QD2 LEU 35 - HN LEU 35 3.30 +/- 0.82 95.628% * 82.2314% (0.25 9.42 242.30) = 99.639% kept QG2 THR 10 - HN LEU 35 7.39 +/- 1.22 1.882% * 14.7212% (0.35 1.19 2.90) = 0.351% QD1 ILE 79 - HN LEU 35 8.75 +/- 0.92 0.578% * 0.6466% (0.92 0.02 0.02) = 0.005% QG2 ILE 48 - HN LEU 35 8.03 +/- 0.84 1.435% * 0.1386% (0.20 0.02 0.02) = 0.003% QG2 VAL 73 - HN LEU 35 9.75 +/- 0.80 0.239% * 0.6282% (0.90 0.02 0.02) = 0.002% QG1 VAL 82 - HN LEU 35 10.83 +/- 0.59 0.166% * 0.3409% (0.49 0.02 0.02) = 0.001% QG2 VAL 4 - HN LEU 35 13.20 +/- 0.42 0.045% * 0.6466% (0.92 0.02 0.02) = 0.000% QD1 LEU 57 - HN LEU 35 14.50 +/- 0.60 0.027% * 0.6466% (0.92 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 784 (3.61, 8.06, 118.07 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 8.62, residual support = 53.0: HA LYS+ 32 - HN LEU 35 3.12 +/- 0.33 99.961% * 99.7002% (1.00 8.62 53.02) = 100.000% kept HA ALA 24 - HN LEU 35 12.75 +/- 0.82 0.030% * 0.1406% (0.61 0.02 0.02) = 0.000% HD3 PRO 17 - HN LEU 35 15.32 +/- 0.72 0.009% * 0.1592% (0.69 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.12, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 10.1, residual support = 99.6: O HA LYS+ 34 - HN LEU 35 3.49 +/- 0.03 99.993% * 99.7789% (1.00 10.0 10.06 99.58) = 100.000% kept HA1 GLY 72 - HN LEU 35 17.51 +/- 0.86 0.007% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LEU 35 34.54 +/- 6.95 0.000% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN LEU 35 66.97 +/-12.55 0.000% * 0.0866% (0.87 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 35 57.15 +/-10.42 0.000% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 35 69.40 +/-12.87 0.000% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.58, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 9.15, residual support = 242.3: QD1 LEU 35 - HN LEU 35 3.11 +/- 0.52 99.483% * 99.6419% (0.49 9.15 242.30) = 99.998% kept QD2 LEU 68 - HN LEU 35 8.01 +/- 0.52 0.517% * 0.3581% (0.80 0.02 0.02) = 0.002% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 787 (4.27, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 8.54, residual support = 242.3: O HA LEU 35 - HN LEU 35 2.88 +/- 0.02 99.896% * 99.6483% (1.00 10.0 8.54 242.30) = 100.000% kept HB2 SER 27 - HN LEU 35 10.69 +/- 0.49 0.040% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% HB THR 62 - HN LEU 35 15.15 +/- 2.83 0.011% * 0.0979% (0.98 1.0 0.02 0.02) = 0.000% HA MET 26 - HN LEU 35 10.67 +/- 0.65 0.042% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 35 15.66 +/- 0.73 0.004% * 0.0565% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN LEU 35 18.20 +/- 4.88 0.007% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 35 41.48 +/- 8.51 0.000% * 0.0525% (0.53 1.0 0.02 0.02) = 0.000% HA THR 111 - HN LEU 35 46.74 +/- 9.35 0.000% * 0.0725% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 788 (8.05, 8.06, 118.07 ppm): 1 diagonal assignment: HN LEU 35 - HN LEU 35 (0.92) kept Peak 789 (3.88, 8.06, 118.07 ppm): 10 chemical-shift based assignments, quality = 0.896, support = 5.96, residual support = 14.0: HA LYS+ 33 - HN LEU 35 3.86 +/- 0.29 95.700% * 73.2191% (0.90 5.98 13.86) = 99.276% kept HA VAL 38 - HN LEU 35 7.46 +/- 0.20 2.000% * 25.4108% (0.84 2.23 33.06) = 0.720% kept HA VAL 39 - HN LEU 35 8.44 +/- 0.33 0.940% * 0.1436% (0.53 0.02 26.32) = 0.002% HB THR 41 - HN LEU 35 9.70 +/- 0.70 0.453% * 0.1223% (0.45 0.02 0.26) = 0.001% HB3 SER 27 - HN LEU 35 9.25 +/- 0.28 0.566% * 0.0759% (0.28 0.02 0.02) = 0.001% HB3 SER 45 - HN LEU 35 11.92 +/- 0.75 0.134% * 0.2447% (0.90 0.02 0.02) = 0.000% HA LEU 68 - HN LEU 35 12.31 +/- 0.69 0.100% * 0.2447% (0.90 0.02 0.02) = 0.000% QB SER 95 - HN LEU 35 15.89 +/- 4.95 0.071% * 0.1223% (0.45 0.02 0.02) = 0.000% HB3 SER 67 - HN LEU 35 14.74 +/- 0.99 0.037% * 0.2185% (0.80 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 35 39.37 +/- 8.15 0.000% * 0.1981% (0.73 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 790 (0.34, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.02, residual support = 11.0: QD2 LEU 31 - HN LEU 35 4.12 +/- 0.28 99.983% * 99.8865% (0.87 4.02 11.00) = 100.000% kept HB3 ARG+ 74 - HN LEU 35 17.78 +/- 0.86 0.017% * 0.1135% (0.20 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.917, support = 7.06, residual support = 198.8: QD1 LEU 68 - HN LEU 68 3.17 +/- 0.57 83.653% * 79.1270% (0.94 7.10 203.67) = 96.984% kept HG LEU 71 - HN LEU 68 4.75 +/- 0.28 10.678% * 19.2030% (0.29 5.57 41.96) = 3.004% kept QD1 LEU 7 - HN LEU 68 5.64 +/- 0.64 4.354% * 0.1354% (0.57 0.02 0.02) = 0.009% QD1 LEU 50 - HN LEU 68 7.75 +/- 0.67 0.571% * 0.1865% (0.78 0.02 0.02) = 0.002% QG2 ILE 79 - HN LEU 68 8.01 +/- 0.73 0.469% * 0.1001% (0.42 0.02 0.02) = 0.001% QD1 ILE 9 - HN LEU 68 10.06 +/- 1.15 0.132% * 0.1937% (0.81 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 68 11.75 +/- 2.09 0.094% * 0.1707% (0.72 0.02 0.02) = 0.000% QD2 LEU 37 - HN LEU 68 14.59 +/- 1.56 0.013% * 0.2228% (0.94 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 13.98 +/- 1.32 0.016% * 0.1668% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 68 15.98 +/- 0.88 0.006% * 0.1622% (0.68 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 68 16.69 +/- 1.06 0.005% * 0.1788% (0.75 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 68 15.39 +/- 0.72 0.008% * 0.1087% (0.46 0.02 0.02) = 0.000% QG1 VAL 114 - HN LEU 68 48.47 +/- 9.23 0.000% * 0.0442% (0.19 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.19, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.863, support = 7.11, residual support = 201.7: O HB2 LEU 68 - HN LEU 68 3.25 +/- 0.42 43.541% * 63.7395% (0.84 10.0 7.14 203.67) = 67.779% kept HG LEU 68 - HN LEU 68 3.09 +/- 0.94 51.312% * 24.6887% (0.91 1.0 7.20 203.67) = 30.939% kept HB2 MET 26 - HN LEU 68 4.76 +/- 0.51 4.708% * 11.1393% (0.91 1.0 3.25 46.91) = 1.281% kept HG2 GLU- 3 - HN LEU 68 8.85 +/- 1.48 0.213% * 0.0704% (0.93 1.0 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 68 8.21 +/- 0.29 0.169% * 0.0219% (0.29 1.0 0.02 0.10) = 0.000% HB ILE 48 - HN LEU 68 10.48 +/- 0.94 0.040% * 0.0124% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 68 16.24 +/- 0.99 0.003% * 0.0637% (0.84 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 68 21.83 +/- 5.29 0.002% * 0.0516% (0.68 1.0 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 68 17.36 +/- 0.96 0.002% * 0.0516% (0.68 1.0 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LEU 68 15.41 +/- 0.73 0.004% * 0.0242% (0.32 1.0 0.02 0.02) = 0.000% HG2 GLN 49 - HN LEU 68 15.14 +/- 1.15 0.005% * 0.0110% (0.14 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 68 21.58 +/- 2.70 0.001% * 0.0686% (0.91 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 68 24.89 +/- 5.86 0.001% * 0.0569% (0.75 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 793 (3.88, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.931, support = 7.06, residual support = 197.6: O HA LEU 68 - HN LEU 68 2.73 +/- 0.05 88.796% * 76.5466% (0.93 10.0 7.10 203.67) = 96.350% kept HB3 SER 67 - HN LEU 68 3.98 +/- 0.37 11.181% * 23.0292% (0.94 1.0 5.98 38.11) = 3.650% kept QB SER 95 - HN LEU 68 19.07 +/- 7.64 0.013% * 0.0618% (0.75 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 68 13.41 +/- 0.78 0.007% * 0.0437% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 68 19.37 +/- 0.88 0.001% * 0.0670% (0.81 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 68 19.85 +/- 0.92 0.001% * 0.0765% (0.93 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 68 18.13 +/- 0.83 0.001% * 0.0376% (0.46 1.0 0.02 0.02) = 0.000% HB THR 41 - HN LEU 68 21.03 +/- 0.68 0.000% * 0.0618% (0.75 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 68 43.30 +/- 9.50 0.000% * 0.0757% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.67, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.93, residual support = 38.1: O HA SER 67 - HN LEU 68 2.34 +/- 0.07 98.686% * 99.5691% (0.61 10.0 5.93 38.11) = 99.999% kept HA SER 27 - HN LEU 68 5.35 +/- 0.89 1.294% * 0.0996% (0.61 1.0 0.02 2.95) = 0.001% HA LEU 61 - HN LEU 68 10.53 +/- 1.62 0.017% * 0.0996% (0.61 1.0 0.02 0.02) = 0.000% HA ARG+ 47 - HN LEU 68 14.61 +/- 0.97 0.002% * 0.0633% (0.39 1.0 0.02 0.02) = 0.000% HA MET 18 - HN LEU 68 17.85 +/- 0.82 0.001% * 0.1380% (0.84 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 68 23.75 +/- 1.90 0.000% * 0.0305% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 795 (4.36, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.929, support = 5.73, residual support = 38.3: HB2 SER 67 - HN LEU 68 3.15 +/- 0.31 91.913% * 75.0787% (0.94 5.75 38.11) = 98.318% kept HA LYS+ 69 - HN LEU 68 5.26 +/- 0.10 4.885% * 24.0524% (0.35 4.90 46.60) = 1.674% kept HA ALA 65 - HN LEU 68 7.81 +/- 0.97 0.820% * 0.2344% (0.84 0.02 0.02) = 0.003% HA LYS+ 66 - HN LEU 68 6.38 +/- 0.16 1.531% * 0.1172% (0.42 0.02 2.91) = 0.003% HA VAL 4 - HN LEU 68 7.23 +/- 0.41 0.735% * 0.1997% (0.72 0.02 0.02) = 0.002% HA ASN 29 - HN LEU 68 10.27 +/- 0.77 0.092% * 0.1375% (0.49 0.02 0.02) = 0.000% HA LYS+ 58 - HN LEU 68 13.70 +/- 1.83 0.023% * 0.1074% (0.39 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 68 47.93 +/-10.59 0.000% * 0.0727% (0.26 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.61, 8.49, 117.89 ppm): 5 chemical-shift based assignments, quality = 0.438, support = 7.28, residual support = 193.6: QD2 LEU 68 - HN LEU 68 2.01 +/- 0.41 93.437% * 49.3378% (0.42 7.46 203.67) = 93.435% kept QB ALA 24 - HN LEU 68 3.69 +/- 0.79 6.443% * 50.2696% (0.68 4.69 50.03) = 6.565% kept QD1 LEU 35 - HN LEU 68 8.46 +/- 0.82 0.051% * 0.2254% (0.72 0.02 0.02) = 0.000% QG1 VAL 4 - HN LEU 68 7.54 +/- 0.34 0.067% * 0.1212% (0.39 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 13.98 +/- 1.32 0.002% * 0.0459% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.14, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.814, support = 7.15, residual support = 203.7: O HB3 LEU 68 - HN LEU 68 2.81 +/- 0.49 99.057% * 99.4829% (0.81 10.0 7.15 203.67) = 99.999% kept QG2 THR 2 - HN LEU 68 9.79 +/- 1.86 0.620% * 0.0833% (0.68 1.0 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN LEU 68 9.31 +/- 1.31 0.264% * 0.0354% (0.29 1.0 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LEU 68 12.14 +/- 0.77 0.026% * 0.0649% (0.53 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 13.98 +/- 1.32 0.015% * 0.0968% (0.79 1.0 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LEU 68 14.13 +/- 0.79 0.011% * 0.0995% (0.81 1.0 0.02 0.02) = 0.000% QG2 THR 14 - HN LEU 68 17.66 +/- 0.86 0.003% * 0.0876% (0.72 1.0 0.02 0.02) = 0.000% HB3 LEU 57 - HN LEU 68 16.83 +/- 1.32 0.003% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 68 41.90 +/- 9.69 0.000% * 0.0319% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 798 (8.49, 8.49, 117.89 ppm): 1 diagonal assignment: HN LEU 68 - HN LEU 68 (0.89) kept Peak 799 (7.41, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 5.87, residual support = 46.6: HN MET 26 - HN LEU 68 4.19 +/- 0.34 94.523% * 88.7544% (0.87 5.89 46.91) = 99.298% kept HN LYS+ 66 - HN LEU 68 6.91 +/- 0.40 5.443% * 10.8885% (0.16 3.81 2.91) = 0.701% kept HE21 GLN 49 - HN LEU 68 16.36 +/- 1.73 0.034% * 0.1590% (0.46 0.02 0.02) = 0.000% HZ2 TRP 117 - HN LEU 68 68.04 +/-13.00 0.000% * 0.1981% (0.57 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.08, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.92, support = 4.57, residual support = 19.7: HA1 GLY 25 - HN LEU 68 4.70 +/- 0.51 99.949% * 98.7016% (0.92 4.57 19.75) = 100.000% kept HB2 SER 45 - HN LEU 68 19.58 +/- 0.76 0.024% * 0.4167% (0.89 0.02 0.02) = 0.000% HA1 GLY 40 - HN LEU 68 21.36 +/- 0.87 0.014% * 0.1503% (0.32 0.02 0.02) = 0.000% HB THR 106 - HN LEU 68 39.23 +/- 8.83 0.007% * 0.3026% (0.64 0.02 0.02) = 0.000% HA THR 106 - HN LEU 68 38.65 +/- 8.69 0.006% * 0.2144% (0.46 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 68 74.14 +/-12.47 0.000% * 0.2144% (0.46 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.05 A, kept. Peak 801 (3.59, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.86, support = 4.2, residual support = 49.6: HA ALA 24 - HN LEU 68 2.69 +/- 0.61 97.453% * 62.1227% (0.87 4.18 50.03) = 98.482% kept HA2 GLY 25 - HN LEU 68 5.71 +/- 0.42 2.491% * 37.4657% (0.42 5.19 19.75) = 1.518% kept HA LYS+ 32 - HN LEU 68 10.48 +/- 0.92 0.055% * 0.1323% (0.39 0.02 0.19) = 0.000% HD3 PRO 17 - HN LEU 68 20.95 +/- 1.58 0.001% * 0.2792% (0.81 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 803 (7.80, 7.34, 117.87 ppm): 3 chemical-shift based assignments, quality = 0.776, support = 11.1, residual support = 110.6: T HN LEU 37 - HN VAL 38 2.70 +/- 0.08 87.864% * 80.0748% (0.80 10.00 11.26 113.81) = 96.694% kept T HN GLU- 36 - HN VAL 38 3.76 +/- 0.08 12.099% * 19.8783% (0.20 10.00 7.54 16.37) = 3.306% kept HN SER 45 - HN VAL 38 9.98 +/- 0.50 0.037% * 0.0470% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 804 (3.89, 7.34, 117.87 ppm): 12 chemical-shift based assignments, quality = 0.886, support = 8.15, residual support = 124.5: O HA VAL 38 - HN VAL 38 2.87 +/- 0.03 95.349% * 99.5319% (0.89 10.0 8.15 124.55) = 99.998% kept HA VAL 39 - HN VAL 38 4.98 +/- 0.10 3.586% * 0.0249% (0.22 1.0 0.02 84.60) = 0.001% HA LYS+ 33 - HN VAL 38 6.87 +/- 0.29 0.530% * 0.0995% (0.89 1.0 0.02 0.02) = 0.001% HB THR 41 - HN VAL 38 7.26 +/- 0.73 0.485% * 0.0197% (0.18 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN VAL 38 13.21 +/- 0.66 0.011% * 0.0605% (0.54 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 38 13.75 +/- 0.33 0.008% * 0.0565% (0.50 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 38 12.45 +/- 0.71 0.016% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% QB SER 95 - HN VAL 38 16.92 +/- 4.16 0.011% * 0.0197% (0.18 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 38 16.67 +/- 0.70 0.003% * 0.0605% (0.54 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 38 19.25 +/- 1.00 0.001% * 0.0486% (0.43 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 38 20.92 +/- 0.95 0.001% * 0.0197% (0.18 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 38 38.77 +/- 9.20 0.000% * 0.0410% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.01, 7.34, 117.87 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 7.92, residual support = 123.9: QG1 VAL 38 - HN VAL 38 2.37 +/- 0.42 96.391% * 76.2978% (0.86 7.95 124.55) = 99.499% kept QG1 VAL 43 - HN VAL 38 4.71 +/- 0.46 3.291% * 10.8708% (0.80 1.22 0.84) = 0.484% QG2 THR 10 - HN VAL 38 7.66 +/- 1.40 0.102% * 12.4164% (0.89 1.25 0.02) = 0.017% QG2 THR 41 - HN VAL 38 7.02 +/- 0.49 0.213% * 0.0443% (0.20 0.02 0.02) = 0.000% QG2 THR 62 - HN VAL 38 16.06 +/- 1.87 0.003% * 0.1724% (0.77 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 38 29.99 +/- 6.90 0.000% * 0.1983% (0.89 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 806 (2.06, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.84, support = 7.33, residual support = 124.5: O HB VAL 38 - HN VAL 38 2.33 +/- 0.14 99.173% * 99.6171% (0.84 10.0 7.33 124.55) = 100.000% kept HB VAL 43 - HN VAL 38 6.53 +/- 1.22 0.521% * 0.0554% (0.47 1.0 0.02 0.84) = 0.000% QB MET 18 - HN VAL 38 6.79 +/- 1.17 0.293% * 0.0162% (0.14 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HN VAL 38 11.25 +/- 0.47 0.009% * 0.0996% (0.84 1.0 0.02 0.02) = 0.000% QG MET 96 - HN VAL 38 17.39 +/- 3.64 0.002% * 0.0325% (0.27 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 38 16.84 +/- 1.37 0.001% * 0.0513% (0.43 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 38 19.72 +/- 4.48 0.002% * 0.0263% (0.22 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 38 25.43 +/- 0.95 0.000% * 0.1016% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 807 (8.31, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.741, support = 11.2, residual support = 84.6: T HN VAL 39 - HN VAL 38 2.34 +/- 0.12 99.989% * 99.4268% (0.74 10.00 11.22 84.60) = 100.000% kept T HN ASP- 83 - HN VAL 38 11.50 +/- 1.05 0.008% * 0.2085% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 28 - HN VAL 38 15.19 +/- 0.28 0.001% * 0.0910% (0.68 1.00 0.02 0.02) = 0.000% HN MET 102 - HN VAL 38 24.42 +/- 6.12 0.000% * 0.1033% (0.77 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN VAL 38 23.11 +/- 5.54 0.001% * 0.0208% (0.16 1.00 0.02 0.02) = 0.000% HN SER 103 - HN VAL 38 26.07 +/- 5.82 0.000% * 0.0331% (0.25 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN VAL 38 24.20 +/- 1.13 0.000% * 0.0722% (0.54 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN VAL 38 25.06 +/- 1.14 0.000% * 0.0236% (0.18 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 38 47.93 +/-10.29 0.000% * 0.0208% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 808 (1.75, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.819, support = 9.67, residual support = 113.8: HB2 LEU 37 - HN VAL 38 3.80 +/- 0.32 96.005% * 98.8798% (0.82 9.67 113.81) = 99.992% kept HD2 LYS+ 34 - HN VAL 38 7.66 +/- 1.19 3.326% * 0.2210% (0.89 0.02 0.02) = 0.008% HD2 LYS+ 33 - HN VAL 38 9.62 +/- 1.11 0.562% * 0.0388% (0.16 0.02 0.02) = 0.000% QD1 LEU 71 - HN VAL 38 14.12 +/- 1.50 0.044% * 0.1921% (0.77 0.02 0.02) = 0.000% QB ARG+ 78 - HN VAL 38 15.01 +/- 1.10 0.031% * 0.2044% (0.82 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 38 17.99 +/- 0.69 0.010% * 0.2215% (0.89 0.02 0.02) = 0.000% HB2 LEU 61 - HN VAL 38 16.39 +/- 1.91 0.021% * 0.0438% (0.18 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 38 35.60 +/- 8.35 0.001% * 0.1986% (0.80 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.05 A, kept. Peak 809 (0.90, 7.34, 117.87 ppm): 7 chemical-shift based assignments, quality = 0.776, support = 6.93, residual support = 116.2: QG2 VAL 38 - HN VAL 38 3.64 +/- 0.16 61.320% * 63.6017% (0.86 7.29 124.55) = 79.667% kept QG1 VAL 39 - HN VAL 38 4.00 +/- 0.37 37.085% * 26.4675% (0.47 5.57 84.60) = 20.050% kept QG2 THR 10 - HN VAL 38 7.66 +/- 1.40 1.444% * 9.5591% (0.75 1.25 0.02) = 0.282% QD1 LEU 7 - HN VAL 38 11.01 +/- 0.95 0.097% * 0.0502% (0.25 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 38 13.34 +/- 0.82 0.028% * 0.0951% (0.47 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 38 16.69 +/- 3.94 0.027% * 0.0951% (0.47 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 38 44.43 +/- 9.08 0.000% * 0.1312% (0.64 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 810 (4.15, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.432, support = 9.09, residual support = 113.8: O HA LEU 37 - HN VAL 38 3.52 +/- 0.03 99.689% * 99.0451% (0.43 10.0 9.09 113.81) = 100.000% kept HB THR 14 - HN VAL 38 10.06 +/- 1.57 0.281% * 0.1152% (0.50 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN VAL 38 15.37 +/- 0.69 0.015% * 0.1555% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN VAL 38 20.56 +/- 4.46 0.007% * 0.1398% (0.61 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN VAL 38 18.88 +/- 2.91 0.008% * 0.0990% (0.43 1.0 0.02 0.02) = 0.000% HA1 GLY 72 - HN VAL 38 21.62 +/- 0.91 0.002% * 0.1234% (0.54 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 38 56.41 +/-11.06 0.000% * 0.1629% (0.71 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 38 63.97 +/-12.72 0.000% * 0.1234% (0.54 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 38 66.15 +/-13.42 0.000% * 0.0356% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 811 (7.34, 7.34, 117.87 ppm): 1 diagonal assignment: HN VAL 38 - HN VAL 38 (0.89) kept Peak 812 (4.27, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 6.4, residual support = 33.1: HA LEU 35 - HN VAL 38 3.25 +/- 0.17 99.908% * 98.9255% (0.89 6.40 33.06) = 100.000% kept HA GLU- 94 - HN VAL 38 19.17 +/- 4.78 0.062% * 0.0862% (0.25 0.02 0.02) = 0.000% HB THR 62 - HN VAL 38 19.31 +/- 3.06 0.004% * 0.2932% (0.84 0.02 0.02) = 0.000% HA MET 26 - HN VAL 38 14.67 +/- 0.65 0.013% * 0.0862% (0.25 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 38 15.28 +/- 0.45 0.010% * 0.0690% (0.20 0.02 0.02) = 0.000% HA LEU 71 - HN VAL 38 20.24 +/- 0.71 0.002% * 0.2005% (0.57 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 38 40.83 +/- 9.36 0.000% * 0.1390% (0.40 0.02 0.02) = 0.000% HA THR 111 - HN VAL 38 46.08 +/-10.07 0.000% * 0.2005% (0.57 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 813 (0.74, 7.34, 117.87 ppm): 4 chemical-shift based assignments, quality = 0.879, support = 4.3, residual support = 32.7: QD2 LEU 35 - HN VAL 38 4.64 +/- 0.36 90.222% * 88.5770% (0.89 4.33 33.06) = 98.805% kept QG2 THR 10 - HN VAL 38 7.66 +/- 1.40 8.963% * 10.7493% (0.37 1.25 0.02) = 1.191% kept QG2 ILE 48 - HN VAL 38 11.34 +/- 1.00 0.534% * 0.4087% (0.89 0.02 0.02) = 0.003% QD1 LEU 61 - HN VAL 38 13.87 +/- 2.12 0.280% * 0.2650% (0.57 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.04 A, kept. Peak 814 (1.60, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.796, support = 8.59, residual support = 113.8: HB3 LEU 37 - HN VAL 38 4.26 +/- 0.27 92.036% * 98.5834% (0.80 8.59 113.81) = 99.993% kept HG3 LYS+ 34 - HN VAL 38 6.84 +/- 0.76 6.987% * 0.0873% (0.30 0.02 0.02) = 0.007% HD3 LYS+ 33 - HN VAL 38 9.80 +/- 0.92 0.833% * 0.0448% (0.16 0.02 0.02) = 0.000% HB3 GLN 49 - HN VAL 38 16.08 +/- 0.86 0.035% * 0.2553% (0.89 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN VAL 38 15.43 +/- 0.55 0.044% * 0.1449% (0.50 0.02 0.02) = 0.000% QD LYS+ 66 - HN VAL 38 18.93 +/- 1.43 0.016% * 0.2559% (0.89 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 38 16.56 +/- 0.89 0.027% * 0.0506% (0.18 0.02 0.02) = 0.000% QD LYS+ 58 - HN VAL 38 20.32 +/- 0.80 0.008% * 0.1346% (0.47 0.02 0.02) = 0.000% HB2 LEU 57 - HN VAL 38 22.23 +/- 0.79 0.005% * 0.1858% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 38 20.46 +/- 1.36 0.008% * 0.0917% (0.32 0.02 0.02) = 0.000% QB ARG+ 115 - HN VAL 38 50.30 +/- 9.69 0.000% * 0.1656% (0.57 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.90, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.574, support = 5.74, residual support = 84.6: HB VAL 39 - HN VAL 38 4.71 +/- 0.47 95.949% * 96.9717% (0.57 5.74 84.60) = 99.983% kept HB3 LYS+ 33 - HN VAL 38 8.99 +/- 0.26 2.384% * 0.4532% (0.77 0.02 0.02) = 0.012% QB GLU- 94 - HN VAL 38 16.36 +/- 4.20 1.178% * 0.2749% (0.47 0.02 0.02) = 0.003% QB GLU- 101 - HN VAL 38 21.09 +/- 5.64 0.168% * 0.4532% (0.77 0.02 0.02) = 0.001% QB GLU- 89 - HN VAL 38 17.55 +/- 2.54 0.068% * 0.3794% (0.64 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 38 18.17 +/- 4.25 0.095% * 0.2543% (0.43 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 38 16.17 +/- 1.78 0.098% * 0.1034% (0.18 0.02 0.02) = 0.000% HG3 GLU- 3 - HN VAL 38 20.29 +/- 1.62 0.018% * 0.4942% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 38 19.88 +/- 1.67 0.022% * 0.3380% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 38 20.94 +/- 0.85 0.015% * 0.1163% (0.20 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 38 25.26 +/- 1.06 0.005% * 0.1613% (0.27 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 2 structures by 0.14 A, kept. Peak 818 (6.74, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 819 (3.05, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 820 (7.42, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (4.79, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (1.60, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.36, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (2.27, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 825 (1.85, 8.74, 117.35 ppm): 11 chemical-shift based assignments, quality = 0.737, support = 8.43, residual support = 169.0: HG2 LYS+ 32 - HN LYS+ 32 1.95 +/- 0.43 78.039% * 22.1602% (0.57 1.0 9.25 169.02) = 51.071% kept O QB LYS+ 32 - HN LYS+ 32 2.68 +/- 0.20 21.388% * 77.4649% (0.92 10.0 7.58 169.02) = 48.929% kept HG LEU 35 - HN LYS+ 32 5.69 +/- 1.02 0.453% * 0.0176% (0.21 1.0 0.02 53.02) = 0.000% HB2 LEU 35 - HN LYS+ 32 6.19 +/- 1.07 0.107% * 0.0176% (0.21 1.0 0.02 53.02) = 0.000% QB GLU- 60 - HN LYS+ 32 10.09 +/- 0.99 0.006% * 0.0325% (0.38 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN LYS+ 32 11.48 +/- 1.00 0.003% * 0.0574% (0.68 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN LYS+ 32 12.88 +/- 1.14 0.001% * 0.0775% (0.92 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LYS+ 32 14.74 +/- 1.37 0.001% * 0.0543% (0.64 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 32 13.48 +/- 0.75 0.001% * 0.0297% (0.35 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 32 16.46 +/- 1.36 0.000% * 0.0763% (0.90 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 32 17.75 +/- 4.71 0.001% * 0.0122% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.07, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 9.31, residual support = 153.2: HB2 LEU 31 - HN LYS+ 32 3.00 +/- 0.42 95.838% * 99.2546% (0.92 9.31 153.23) = 99.995% kept HB VAL 43 - HN LYS+ 32 6.66 +/- 1.39 1.733% * 0.1816% (0.78 0.02 1.26) = 0.003% HB2 LEU 28 - HN LYS+ 32 5.84 +/- 0.38 2.274% * 0.0381% (0.16 0.02 7.62) = 0.001% HB VAL 38 - HN LYS+ 32 9.52 +/- 0.37 0.128% * 0.2132% (0.92 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 32 12.61 +/- 1.49 0.024% * 0.0484% (0.21 0.02 0.02) = 0.000% HB2 GLN 56 - HN LYS+ 32 20.25 +/- 0.89 0.001% * 0.2099% (0.90 0.02 0.02) = 0.000% HG3 GLN 56 - HN LYS+ 32 21.45 +/- 1.25 0.001% * 0.0542% (0.23 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 827 (1.10, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.901, support = 8.69, residual support = 169.0: HG3 LYS+ 32 - HN LYS+ 32 2.51 +/- 0.42 99.648% * 86.4316% (0.90 8.69 169.02) = 99.974% kept QG2 THR 10 - HN LYS+ 32 8.65 +/- 1.35 0.170% * 12.9309% (0.86 1.36 0.57) = 0.025% QG2 THR 11 - HN LYS+ 32 10.46 +/- 0.99 0.029% * 0.2043% (0.93 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 32 9.58 +/- 1.22 0.087% * 0.0318% (0.14 0.02 0.19) = 0.000% HG3 LYS+ 20 - HN LYS+ 32 11.63 +/- 0.85 0.014% * 0.1950% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 32 10.16 +/- 0.74 0.034% * 0.0774% (0.35 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 32 12.85 +/- 1.41 0.008% * 0.0459% (0.21 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 32 15.40 +/- 1.75 0.004% * 0.0514% (0.23 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 32 13.92 +/- 1.45 0.006% * 0.0318% (0.14 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 828 (3.61, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 8.78, residual support = 169.0: O HA LYS+ 32 - HN LYS+ 32 2.81 +/- 0.04 99.945% * 99.8705% (0.93 10.0 8.78 169.02) = 100.000% kept HA ALA 24 - HN LYS+ 32 10.26 +/- 1.05 0.053% * 0.0607% (0.57 1.0 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 32 17.64 +/- 0.95 0.002% * 0.0688% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.29, 8.74, 117.35 ppm): 11 chemical-shift based assignments, quality = 0.781, support = 9.61, residual support = 150.9: HB3 LEU 31 - HN LYS+ 32 3.82 +/- 0.57 72.518% * 88.9011% (0.78 9.76 153.23) = 98.341% kept HG12 ILE 48 - HN LYS+ 32 4.80 +/- 0.69 25.220% * 4.0092% (0.90 0.38 13.13) = 1.542% kept QG2 THR 10 - HN LYS+ 32 8.65 +/- 1.35 1.229% * 6.1183% (0.38 1.36 0.57) = 0.115% HG13 ILE 79 - HN LYS+ 32 9.45 +/- 1.19 0.594% * 0.1061% (0.45 0.02 0.39) = 0.001% QG LYS+ 21 - HN LYS+ 32 12.65 +/- 0.75 0.073% * 0.2062% (0.88 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 32 17.09 +/- 3.55 0.043% * 0.2137% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 32 10.46 +/- 0.82 0.223% * 0.0336% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 32 13.73 +/- 0.59 0.042% * 0.1410% (0.60 0.02 0.02) = 0.000% QG LYS+ 99 - HN LYS+ 32 19.26 +/- 5.00 0.027% * 0.1061% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 32 14.68 +/- 1.13 0.031% * 0.0749% (0.32 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 32 50.76 +/- 9.08 0.000% * 0.0896% (0.38 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 830 (7.67, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.926, support = 9.63, residual support = 53.4: T HN LYS+ 33 - HN LYS+ 32 2.59 +/- 0.16 99.969% * 99.9010% (0.93 10.00 9.63 53.42) = 100.000% kept HN VAL 73 - HN LYS+ 32 11.23 +/- 1.17 0.022% * 0.0378% (0.35 1.00 0.02 0.02) = 0.000% HN GLY 72 - HN LYS+ 32 12.63 +/- 1.14 0.010% * 0.0611% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 831 (8.74, 8.74, 117.35 ppm): 1 diagonal assignment: HN LYS+ 32 - HN LYS+ 32 (0.92) kept Peak 832 (8.18, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.714, support = 11.0, residual support = 153.2: T HN LEU 31 - HN LYS+ 32 2.81 +/- 0.13 99.767% * 99.1331% (0.71 10.00 11.00 153.23) = 100.000% kept HN GLY 64 - HN LYS+ 32 8.28 +/- 0.93 0.210% * 0.1039% (0.75 1.00 0.02 0.02) = 0.000% HN MET 96 - HN LYS+ 32 17.74 +/- 6.00 0.011% * 0.1286% (0.93 1.00 0.02 0.02) = 0.000% HN GLY 86 - HN LYS+ 32 14.70 +/- 1.59 0.007% * 0.1039% (0.75 1.00 0.02 0.02) = 0.000% HN GLY 87 - HN LYS+ 32 16.36 +/- 1.43 0.003% * 0.1083% (0.78 1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN LYS+ 32 20.31 +/- 4.87 0.002% * 0.1297% (0.93 1.00 0.02 0.02) = 0.000% HN GLY 108 - HN LYS+ 32 39.01 +/- 7.63 0.000% * 0.1297% (0.93 1.00 0.02 0.02) = 0.000% HN TYR 107 - HN LYS+ 32 37.18 +/- 6.89 0.000% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 32 51.17 +/- 9.65 0.000% * 0.0533% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 32 59.97 +/-10.83 0.000% * 0.0361% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 833 (4.34, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.925, support = 3.3, residual support = 6.92: HA ASN 29 - HN LYS+ 32 3.76 +/- 0.15 98.311% * 97.1702% (0.93 3.30 6.92) = 99.992% kept HA ALA 65 - HN LYS+ 32 8.65 +/- 0.74 0.842% * 0.5156% (0.81 0.02 0.02) = 0.005% HA LYS+ 66 - HN LYS+ 32 10.38 +/- 1.07 0.407% * 0.5736% (0.90 0.02 0.02) = 0.002% HB2 SER 67 - HN LYS+ 32 10.80 +/- 0.94 0.210% * 0.3605% (0.57 0.02 0.02) = 0.001% HA LYS+ 69 - HN LYS+ 32 13.34 +/- 1.06 0.057% * 0.5487% (0.86 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 32 17.66 +/- 6.12 0.067% * 0.2028% (0.32 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 32 14.66 +/- 1.08 0.032% * 0.3127% (0.49 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 32 12.71 +/- 0.68 0.070% * 0.1323% (0.21 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 32 20.60 +/- 0.93 0.004% * 0.1835% (0.29 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 834 (0.66, 8.74, 117.35 ppm): 4 chemical-shift based assignments, quality = 0.931, support = 9.84, residual support = 142.4: QD1 LEU 31 - HN LYS+ 32 2.68 +/- 0.98 80.344% * 72.4977% (0.93 10.35 153.23) = 92.304% kept QD1 ILE 48 - HN LYS+ 32 4.37 +/- 1.07 19.182% * 25.2695% (0.90 3.74 13.13) = 7.681% kept QG2 THR 10 - HN LYS+ 32 8.65 +/- 1.35 0.442% * 2.1979% (0.22 1.36 0.57) = 0.015% QG1 VAL 4 - HN LYS+ 32 10.71 +/- 0.46 0.032% * 0.0349% (0.23 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 835 (3.84, 8.74, 117.35 ppm): 8 chemical-shift based assignments, quality = 0.419, support = 8.75, residual support = 153.2: O HA LEU 31 - HN LYS+ 32 3.62 +/- 0.02 97.881% * 99.0638% (0.42 10.0 8.75 153.23) = 99.996% kept HA1 GLY 64 - HN LYS+ 32 7.54 +/- 0.91 1.579% * 0.2205% (0.93 1.0 0.02 0.02) = 0.004% QB SER 95 - HN LYS+ 32 15.13 +/- 6.62 0.420% * 0.0437% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 32 12.46 +/- 0.52 0.062% * 0.0341% (0.14 1.0 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 32 13.06 +/- 0.72 0.048% * 0.0437% (0.18 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 32 17.39 +/- 1.12 0.009% * 0.2040% (0.86 1.0 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 32 25.04 +/- 4.31 0.001% * 0.2132% (0.90 1.0 0.02 0.02) = 0.000% QB SER 113 - HN LYS+ 32 47.28 +/- 9.07 0.000% * 0.1769% (0.75 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.68, 8.74, 117.35 ppm): 5 chemical-shift based assignments, quality = 0.25, support = 0.02, residual support = 0.02: HG LEU 7 - HN LYS+ 32 10.49 +/- 1.16 76.872% * 19.2025% (0.23 0.02 0.02) = 75.611% kept QD LYS+ 99 - HN LYS+ 32 18.97 +/- 5.54 10.157% * 31.6596% (0.38 0.02 0.02) = 16.472% kept HB VAL 4 - HN LYS+ 32 14.32 +/- 0.83 12.769% * 11.8822% (0.14 0.02 0.02) = 7.772% kept QD LYS+ 109 - HN LYS+ 32 37.56 +/- 8.14 0.189% * 13.4868% (0.16 0.02 0.02) = 0.130% QB LYS+ 118 - HN LYS+ 32 58.61 +/-10.51 0.012% * 23.7688% (0.29 0.02 0.02) = 0.015% Distance limit 4.37 A violated in 20 structures by 5.54 A, eliminated. Peak unassigned. Peak 837 (2.96, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.37, support = 7.34, residual support = 151.8: HE2 LYS+ 32 - HN LYS+ 32 4.39 +/- 0.23 78.647% * 48.3913% (0.35 7.88 169.02) = 87.605% kept HE2 LYS+ 33 - HN LYS+ 32 6.34 +/- 0.84 11.132% * 27.2456% (0.32 4.88 53.42) = 6.982% kept HG2 MET 26 - HN LYS+ 32 6.35 +/- 0.43 10.099% * 23.2865% (0.75 1.78 0.02) = 5.413% kept HB3 PHE 91 - HN LYS+ 32 17.13 +/- 2.72 0.039% * 0.2375% (0.68 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 32 16.62 +/- 1.35 0.031% * 0.1852% (0.53 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 32 17.38 +/- 1.02 0.022% * 0.1116% (0.32 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LYS+ 32 16.98 +/- 0.74 0.025% * 0.0505% (0.14 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 32 22.98 +/- 1.19 0.004% * 0.2934% (0.84 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 32 38.56 +/- 7.21 0.000% * 0.1984% (0.57 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 838 (3.97, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.78, support = 5.32, residual support = 7.62: HA LEU 28 - HN LYS+ 32 3.98 +/- 0.35 98.481% * 99.6783% (0.78 5.32 7.62) = 99.998% kept HA GLU- 36 - HN LYS+ 32 8.37 +/- 0.57 1.490% * 0.1532% (0.32 0.02 0.02) = 0.002% QA GLY 87 - HN LYS+ 32 16.19 +/- 1.41 0.029% * 0.1685% (0.35 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 839 (0.84, 8.74, 117.35 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 0.798, residual support = 0.345: QG2 ILE 79 - HN LYS+ 32 6.03 +/- 0.73 31.591% * 29.4176% (0.90 0.75 0.39) = 55.654% kept QD1 LEU 68 - HN LYS+ 32 6.61 +/- 1.09 21.337% * 19.7192% (0.60 0.75 0.19) = 25.197% kept QG2 THR 10 - HN LYS+ 32 8.65 +/- 1.35 5.844% * 39.0649% (0.66 1.36 0.57) = 13.672% kept QG2 ILE 9 - HN LYS+ 32 7.41 +/- 1.03 12.643% * 4.2927% (0.90 0.11 0.02) = 3.250% kept QD1 ILE 9 - HN LYS+ 32 7.54 +/- 0.50 7.747% * 3.5909% (0.84 0.10 0.02) = 1.666% kept HG LEU 71 - HN LYS+ 32 9.12 +/- 0.77 2.758% * 0.7051% (0.81 0.02 0.02) = 0.116% QD2 LEU 37 - HN LYS+ 32 9.45 +/- 1.50 4.018% * 0.4602% (0.53 0.02 0.02) = 0.111% QG2 VAL 84 - HN LYS+ 32 9.66 +/- 0.66 2.011% * 0.7968% (0.92 0.02 0.02) = 0.096% QG2 VAL 39 - HN LYS+ 32 9.70 +/- 0.81 1.913% * 0.7968% (0.92 0.02 0.02) = 0.091% QD2 LEU 61 - HN LYS+ 32 8.46 +/- 1.66 7.790% * 0.1609% (0.18 0.02 0.02) = 0.075% QG1 VAL 84 - HN LYS+ 32 10.72 +/- 0.96 1.234% * 0.7689% (0.88 0.02 0.02) = 0.057% QD1 LEU 50 - HN LYS+ 32 10.42 +/- 0.86 1.114% * 0.2260% (0.26 0.02 0.02) = 0.015% Distance limit 4.79 A violated in 1 structures by 0.33 A, kept. Peak 840 (1.90, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 6.93, residual support = 119.6: O HB3 LYS+ 33 - HN LYS+ 33 2.12 +/- 0.15 99.967% * 99.5081% (0.89 10.0 6.93 119.64) = 100.000% kept QB GLU- 94 - HN LYS+ 33 14.84 +/- 5.15 0.010% * 0.0767% (0.69 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 33 9.48 +/- 0.55 0.015% * 0.0413% (0.37 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LYS+ 33 12.39 +/- 1.16 0.005% * 0.0871% (0.78 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 33 17.20 +/- 5.09 0.002% * 0.0279% (0.25 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LYS+ 33 16.70 +/- 1.76 0.001% * 0.0767% (0.69 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 33 20.76 +/- 4.88 0.000% * 0.0649% (0.58 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 33 16.93 +/- 1.94 0.000% * 0.0489% (0.44 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 33 16.61 +/- 0.82 0.000% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 33 22.47 +/- 0.80 0.000% * 0.0528% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 841 (3.89, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.9, support = 6.87, residual support = 119.6: O HA LYS+ 33 - HN LYS+ 33 2.79 +/- 0.06 98.821% * 99.5023% (0.90 10.0 6.88 119.64) = 99.999% kept HB3 SER 27 - HN LYS+ 33 6.18 +/- 0.29 0.893% * 0.0485% (0.44 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 33 11.04 +/- 0.21 0.026% * 0.0977% (0.88 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 33 11.12 +/- 1.08 0.031% * 0.0685% (0.62 1.0 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 33 15.04 +/- 6.70 0.083% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 33 11.30 +/- 1.08 0.028% * 0.0685% (0.62 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN LYS+ 33 9.58 +/- 0.57 0.067% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 33 12.83 +/- 1.00 0.012% * 0.0565% (0.51 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 33 11.66 +/- 0.37 0.019% * 0.0308% (0.28 1.0 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 33 11.74 +/- 0.70 0.019% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN LYS+ 33 20.03 +/- 0.92 0.001% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 33 39.50 +/- 7.48 0.000% * 0.0485% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 842 (7.67, 7.67, 117.33 ppm): 1 diagonal assignment: HN LYS+ 33 - HN LYS+ 33 (0.90) kept Peak 843 (8.73, 7.67, 117.33 ppm): 2 chemical-shift based assignments, quality = 0.87, support = 9.63, residual support = 53.4: T HN LYS+ 32 - HN LYS+ 33 2.59 +/- 0.16 99.991% * 99.8967% (0.87 10.00 9.63 53.42) = 100.000% kept HN LYS+ 20 - HN LYS+ 33 12.45 +/- 0.78 0.009% * 0.1033% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.50, 7.67, 117.33 ppm): 8 chemical-shift based assignments, quality = 0.731, support = 6.78, residual support = 92.6: QG LYS+ 33 - HN LYS+ 33 3.76 +/- 0.26 43.458% * 64.7309% (0.83 7.51 119.64) = 59.122% kept QD LYS+ 32 - HN LYS+ 33 3.56 +/- 0.75 56.293% * 34.5508% (0.58 5.72 53.42) = 40.877% kept HG12 ILE 9 - HN LYS+ 33 10.15 +/- 1.07 0.171% * 0.1850% (0.89 0.02 0.02) = 0.001% HB3 ARG+ 47 - HN LYS+ 33 12.15 +/- 0.79 0.042% * 0.1830% (0.88 0.02 0.02) = 0.000% QD LYS+ 21 - HN LYS+ 33 14.48 +/- 0.78 0.016% * 0.0768% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN LYS+ 33 14.80 +/- 0.63 0.014% * 0.0768% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 33 17.12 +/- 1.16 0.006% * 0.1640% (0.79 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 33 59.31 +/-10.64 0.000% * 0.0327% (0.16 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 845 (3.61, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 7.59, residual support = 53.4: O HA LYS+ 32 - HN LYS+ 33 3.56 +/- 0.06 99.922% * 99.9028% (0.83 10.0 7.59 53.42) = 100.000% kept HA ALA 24 - HN LYS+ 33 12.16 +/- 1.04 0.072% * 0.0445% (0.37 1.0 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 33 18.40 +/- 0.88 0.006% * 0.0527% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 846 (1.03, 7.67, 117.33 ppm): 7 chemical-shift based assignments, quality = 0.461, support = 1.08, residual support = 2.15: QG1 VAL 43 - HN LYS+ 33 5.82 +/- 1.05 70.261% * 13.6486% (0.14 1.11 3.38) = 56.981% kept QG2 THR 10 - HN LYS+ 33 8.95 +/- 1.33 8.540% * 83.6590% (0.90 1.05 0.52) = 42.454% kept QG1 VAL 38 - HN LYS+ 33 7.87 +/- 0.56 13.924% * 0.3547% (0.20 0.02 0.02) = 0.293% QG2 THR 62 - HN LYS+ 33 10.94 +/- 1.40 2.961% * 1.0305% (0.58 0.02 0.02) = 0.181% QD2 LEU 71 - HN LYS+ 33 9.66 +/- 0.83 3.880% * 0.3547% (0.20 0.02 0.02) = 0.082% HB3 LEU 50 - HN LYS+ 33 13.90 +/- 1.18 0.419% * 0.3547% (0.20 0.02 0.02) = 0.009% QG2 THR 106 - HN LYS+ 33 30.55 +/- 5.92 0.014% * 0.5979% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 14 structures by 1.64 A, kept. Peak 847 (4.38, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 6.11, residual support = 15.3: HA ASP- 30 - HN LYS+ 33 3.33 +/- 0.21 99.730% * 98.5139% (0.88 6.11 15.30) = 100.000% kept HB THR 42 - HN LYS+ 33 9.77 +/- 0.49 0.178% * 0.0577% (0.16 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 33 14.16 +/- 0.68 0.019% * 0.1732% (0.47 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 33 14.95 +/- 2.12 0.019% * 0.1353% (0.37 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 33 12.53 +/- 0.90 0.041% * 0.0577% (0.16 0.02 0.02) = 0.000% HA ASP- 70 - HN LYS+ 33 16.72 +/- 0.87 0.007% * 0.3114% (0.85 0.02 0.02) = 0.000% HA LYS+ 58 - HN LYS+ 33 18.50 +/- 1.27 0.004% * 0.2856% (0.78 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 33 21.89 +/- 0.79 0.001% * 0.1476% (0.40 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 33 44.21 +/- 8.44 0.000% * 0.3177% (0.87 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 848 (1.66, 7.67, 117.33 ppm): 8 chemical-shift based assignments, quality = 0.673, support = 0.02, residual support = 0.02: HB2 LEU 7 - HN LYS+ 33 11.07 +/- 1.05 39.257% * 14.8342% (0.62 0.02 0.02) = 44.169% kept HG LEU 7 - HN LYS+ 33 12.49 +/- 1.15 19.148% * 18.7326% (0.78 0.02 0.02) = 27.205% kept QD LYS+ 99 - HN LYS+ 33 18.31 +/- 6.07 11.989% * 21.1680% (0.88 0.02 0.02) = 19.249% kept HB2 ARG+ 47 - HN LYS+ 33 12.15 +/- 0.82 24.410% * 3.7820% (0.16 0.02 0.02) = 7.002% kept QD LYS+ 92 - HN LYS+ 33 16.95 +/- 3.31 5.182% * 6.0044% (0.25 0.02 0.02) = 2.360% kept QB LYS+ 118 - HN LYS+ 33 57.80 +/-10.31 0.007% * 19.9352% (0.83 0.02 0.02) = 0.011% QD LYS+ 119 - HN LYS+ 33 61.21 +/-10.89 0.004% * 8.8782% (0.37 0.02 0.02) = 0.003% QD LYS+ 120 - HN LYS+ 33 64.53 +/-11.48 0.003% * 6.6654% (0.28 0.02 0.02) = 0.002% Distance limit 4.38 A violated in 20 structures by 4.88 A, eliminated. Peak unassigned. Peak 849 (2.93, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.728, support = 5.73, residual support = 104.4: HE2 LYS+ 33 - HN LYS+ 33 4.45 +/- 0.86 64.982% * 71.4845% (0.75 6.19 119.64) = 85.441% kept HB2 ASP- 30 - HN LYS+ 33 5.25 +/- 0.30 29.223% * 27.0641% (0.58 3.03 15.30) = 14.547% kept HG2 MET 26 - HN LYS+ 33 7.11 +/- 0.69 5.418% * 0.1038% (0.34 0.02 0.02) = 0.010% HB2 ASP- 63 - HN LYS+ 33 11.57 +/- 0.93 0.261% * 0.1789% (0.58 0.02 0.02) = 0.001% HB2 ASP- 70 - HN LYS+ 33 14.69 +/- 0.93 0.063% * 0.1789% (0.58 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 33 18.78 +/- 1.46 0.015% * 0.1677% (0.55 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 33 19.86 +/- 0.95 0.009% * 0.2310% (0.75 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 33 19.80 +/- 0.96 0.009% * 0.2113% (0.69 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 33 18.58 +/- 1.25 0.015% * 0.1038% (0.34 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 33 25.16 +/- 1.28 0.002% * 0.0769% (0.25 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 33 26.06 +/- 0.96 0.002% * 0.0427% (0.14 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 33 37.69 +/- 7.07 0.000% * 0.1565% (0.51 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 851 (8.05, 7.67, 117.33 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 6.06, residual support = 14.0: HN LEU 35 - HN LYS+ 33 3.84 +/- 0.14 67.398% * 64.5803% (0.78 6.13 13.86) = 85.474% kept HN ASP- 30 - HN LYS+ 33 4.43 +/- 0.14 28.896% * 24.2561% (0.31 5.86 15.30) = 13.764% kept HN ASP- 44 - HN LYS+ 33 6.40 +/- 0.45 3.683% * 10.5245% (0.47 1.65 0.71) = 0.761% kept HN LYS+ 92 - HN LYS+ 33 18.09 +/- 3.35 0.012% * 0.2105% (0.78 0.02 0.02) = 0.000% HN PHE 91 - HN LYS+ 33 17.61 +/- 2.25 0.010% * 0.1944% (0.72 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 33 53.35 +/- 9.68 0.000% * 0.2342% (0.87 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.03, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.338, support = 4.86, residual support = 21.2: HB3 LYS+ 34 - HN LYS+ 33 4.60 +/- 0.23 87.330% * 91.8410% (0.34 4.87 21.18) = 99.916% kept HG3 MET 46 - HN LYS+ 33 8.12 +/- 2.13 9.164% * 0.4507% (0.40 0.02 0.02) = 0.051% HB ILE 79 - HN LYS+ 33 10.73 +/- 1.06 0.670% * 0.9509% (0.85 0.02 0.02) = 0.008% QB MET 18 - HN LYS+ 33 11.42 +/- 0.76 0.407% * 1.0030% (0.90 0.02 0.02) = 0.005% QB LYS+ 99 - HN LYS+ 33 17.89 +/- 5.11 0.415% * 0.9509% (0.85 0.02 0.02) = 0.005% HB VAL 97 - HN LYS+ 33 18.22 +/- 5.99 0.347% * 0.9853% (0.88 0.02 0.02) = 0.004% QG MET 96 - HN LYS+ 33 16.12 +/- 5.18 0.330% * 0.9509% (0.85 0.02 0.02) = 0.004% HB ILE 9 - HN LYS+ 33 10.56 +/- 1.27 0.918% * 0.2507% (0.22 0.02 0.02) = 0.003% HG3 GLU- 60 - HN LYS+ 33 12.47 +/- 1.33 0.286% * 0.6503% (0.58 0.02 0.02) = 0.002% HG3 GLN 49 - HN LYS+ 33 14.42 +/- 1.58 0.115% * 0.8049% (0.72 0.02 0.02) = 0.001% QG MET 102 - HN LYS+ 33 22.83 +/- 5.12 0.017% * 0.1760% (0.16 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 33 54.33 +/- 9.38 0.000% * 0.9853% (0.88 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.39 A, kept. Peak 853 (2.14, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.201, support = 4.83, residual support = 18.9: HB2 LYS+ 34 - HN LYS+ 33 5.92 +/- 0.41 31.494% * 75.0259% (0.20 5.49 21.18) = 86.871% kept HB2 GLU- 36 - HN LYS+ 33 5.18 +/- 0.46 65.554% * 4.5269% (0.18 0.37 4.27) = 10.910% kept HB ILE 48 - HN LYS+ 33 8.83 +/- 0.65 2.952% * 20.4472% (0.34 0.89 0.58) = 2.219% kept Distance limit 4.77 A violated in 0 structures by 0.10 A, kept. Peak 855 (2.08, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 6.11, residual support = 234.1: HG3 GLN 56 - HN GLN 56 2.90 +/- 0.38 81.124% * 28.8175% (0.63 1.0 6.71 234.10) = 63.620% kept O HB2 GLN 56 - HN GLN 56 3.80 +/- 0.11 18.872% * 70.8372% (0.52 10.0 5.06 234.10) = 36.380% kept HB2 LEU 31 - HN GLN 56 19.00 +/- 0.86 0.001% * 0.0759% (0.56 1.0 0.02 0.02) = 0.000% HB2 LEU 28 - HN GLN 56 19.20 +/- 0.94 0.001% * 0.0708% (0.52 1.0 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 56 21.28 +/- 1.59 0.001% * 0.1226% (0.90 1.0 0.02 0.02) = 0.000% HB VAL 38 - HN GLN 56 22.40 +/- 1.25 0.000% * 0.0759% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.93, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 6.24, residual support = 234.1: O HB3 GLN 56 - HN GLN 56 2.87 +/- 0.36 99.981% * 99.6415% (0.82 10.0 6.24 234.10) = 100.000% kept HB2 LEU 71 - HN GLN 56 14.34 +/- 1.27 0.010% * 0.0763% (0.63 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN GLN 56 22.37 +/- 5.01 0.005% * 0.0763% (0.63 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLN 56 18.40 +/- 2.24 0.003% * 0.1051% (0.87 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLN 56 19.37 +/- 1.85 0.002% * 0.0629% (0.52 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLN 56 23.93 +/- 0.81 0.000% * 0.0379% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 857 (8.31, 8.32, 117.31 ppm): 1 diagonal assignment: HN GLN 56 - HN GLN 56 (0.48) kept Peak 858 (2.94, 8.32, 117.31 ppm): 10 chemical-shift based assignments, quality = 0.737, support = 4.17, residual support = 19.5: HB2 PHE 51 - HN GLN 56 4.66 +/- 0.97 44.473% * 48.8661% (0.87 3.87 25.39) = 51.145% kept HB2 ASP- 55 - HN GLN 56 4.46 +/- 0.17 51.376% * 39.5650% (0.59 4.58 13.62) = 47.838% kept HE3 LYS+ 58 - HN GLN 56 7.41 +/- 1.24 4.102% * 10.5281% (0.91 0.79 1.16) = 1.016% kept HB3 PHE 16 - HN GLN 56 20.10 +/- 3.80 0.012% * 0.1003% (0.34 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLN 56 18.58 +/- 1.64 0.013% * 0.0743% (0.25 0.02 0.02) = 0.000% HG2 MET 26 - HN GLN 56 21.74 +/- 1.32 0.004% * 0.2042% (0.70 0.02 0.02) = 0.000% HB3 TYR 107 - HN GLN 56 46.63 +/-13.24 0.004% * 0.2467% (0.85 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLN 56 18.39 +/- 1.24 0.012% * 0.0743% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLN 56 24.82 +/- 1.18 0.002% * 0.2667% (0.91 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLN 56 23.36 +/- 0.77 0.003% * 0.0743% (0.25 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 859 (4.42, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.666, support = 6.71, residual support = 234.1: O HA GLN 56 - HN GLN 56 2.86 +/- 0.16 99.805% * 99.2715% (0.67 10.0 6.71 234.10) = 100.000% kept HA1 GLY 59 - HN GLN 56 10.22 +/- 0.21 0.051% * 0.1045% (0.70 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN GLN 56 8.90 +/- 0.92 0.137% * 0.0380% (0.25 1.0 0.02 0.02) = 0.000% HA SER 103 - HN GLN 56 37.32 +/- 9.84 0.003% * 0.1319% (0.88 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN GLN 56 45.78 +/-13.12 0.001% * 0.1293% (0.87 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN GLN 56 17.12 +/- 1.43 0.003% * 0.0304% (0.20 1.0 0.02 0.02) = 0.000% HB THR 42 - HN GLN 56 26.49 +/- 1.07 0.000% * 0.1340% (0.90 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLN 56 59.54 +/-15.85 0.000% * 0.1364% (0.91 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN GLN 56 24.06 +/- 0.68 0.000% * 0.0239% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 860 (2.32, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 6.49, residual support = 234.1: HG2 GLN 56 - HN GLN 56 3.89 +/- 0.32 99.871% * 99.8435% (0.56 6.49 234.10) = 100.000% kept HG2 GLU- 60 - HN GLN 56 13.09 +/- 1.89 0.129% * 0.1565% (0.28 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.04 A, kept. Peak 861 (4.78, 8.32, 117.31 ppm): 1 chemical-shift based assignment, quality = 0.344, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLN 56 9.78 +/- 0.91 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.20 A violated in 20 structures by 5.58 A, eliminated. Peak unassigned. Peak 862 (2.70, 8.32, 117.31 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 3.97, residual support = 25.4: HB3 PHE 51 - HN GLN 56 4.34 +/- 1.13 99.982% * 98.9952% (0.77 3.97 25.39) = 100.000% kept HB2 ASP- 93 - HN GLN 56 24.72 +/- 5.12 0.012% * 0.5951% (0.91 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLN 56 25.43 +/- 0.85 0.005% * 0.4097% (0.63 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 4 structures by 0.33 A, kept. Peak 865 (5.14, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.917, support = 4.25, residual support = 25.4: HA PHE 51 - HN GLN 56 3.78 +/- 0.67 99.886% * 99.4140% (0.92 4.25 25.39) = 100.000% kept HA LEU 7 - HN GLN 56 13.45 +/- 1.07 0.088% * 0.2837% (0.56 0.02 0.02) = 0.000% HA THR 11 - HN GLN 56 17.95 +/- 1.28 0.017% * 0.2097% (0.41 0.02 0.02) = 0.000% HA MET 46 - HN GLN 56 19.03 +/- 0.75 0.008% * 0.0926% (0.18 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 866 (6.71, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.99, residual support = 25.4: QD PHE 51 - HN GLN 56 3.54 +/- 0.48 99.972% * 99.6026% (0.77 5.99 25.39) = 100.000% kept QD TYR 5 - HN GLN 56 14.63 +/- 0.82 0.028% * 0.3974% (0.91 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 867 (7.60, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 5.29, residual support = 234.1: HE21 GLN 56 - HN GLN 56 3.94 +/- 1.02 99.576% * 94.6757% (0.88 1.00 5.29 234.10) = 99.996% kept T HN ASP- 75 - HN GLN 56 14.86 +/- 0.98 0.074% * 3.7085% (0.92 10.00 0.02 0.02) = 0.003% HN TYR 77 - HN GLN 56 11.54 +/- 0.87 0.342% * 0.3508% (0.87 1.00 0.02 0.02) = 0.001% T HD21 ASN 88 - HN GLN 56 21.22 +/- 2.84 0.008% * 1.2650% (0.31 10.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 868 (3.83, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 0.02, residual support = 0.02: HD2 PRO 17 - HN GLN 56 16.74 +/- 3.53 59.653% * 16.8335% (0.63 0.02 0.02) = 55.450% kept HA1 GLY 64 - HN GLN 56 21.19 +/- 1.33 16.343% * 22.6221% (0.85 0.02 0.02) = 20.415% kept HA LEU 31 - HN GLN 56 20.77 +/- 0.80 16.207% * 17.7952% (0.67 0.02 0.02) = 15.926% kept QB SER 103 - HN GLN 56 33.58 +/- 8.87 7.295% * 18.7283% (0.70 0.02 0.02) = 7.544% kept QB SER 113 - HN GLN 56 53.73 +/-14.15 0.502% * 24.0209% (0.90 0.02 0.02) = 0.666% kept Distance limit 4.97 A violated in 20 structures by 9.53 A, eliminated. Peak unassigned. Peak 870 (2.62, 7.60, 117.07 ppm): 10 chemical-shift based assignments, quality = 0.388, support = 6.27, residual support = 42.1: O HB3 ASP- 75 - HN ASP- 75 2.67 +/- 0.42 99.618% * 98.8133% (0.39 10.0 6.27 42.08) = 99.999% kept HB3 ASP- 6 - HN ASP- 75 7.30 +/- 0.59 0.330% * 0.1651% (0.65 1.0 0.02 14.14) = 0.001% HB3 ASP- 70 - HN ASP- 75 12.21 +/- 0.84 0.017% * 0.1837% (0.72 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 75 27.11 +/- 7.41 0.015% * 0.1745% (0.69 1.0 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 75 30.11 +/- 8.37 0.012% * 0.1745% (0.69 1.0 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 75 17.75 +/- 0.81 0.002% * 0.1837% (0.72 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 75 15.43 +/- 0.52 0.004% * 0.0599% (0.24 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 75 19.60 +/- 1.07 0.001% * 0.1651% (0.65 1.0 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 75 35.20 +/- 9.80 0.001% * 0.0325% (0.13 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 75 27.43 +/- 4.46 0.000% * 0.0476% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 871 (1.40, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.937, support = 8.15, residual support = 95.5: HB2 ARG+ 74 - HN ASP- 75 2.78 +/- 0.62 99.872% * 99.1266% (0.94 8.15 95.50) = 100.000% kept HB3 LYS+ 58 - HN ASP- 75 10.91 +/- 1.33 0.045% * 0.2197% (0.85 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 75 14.82 +/- 2.01 0.014% * 0.1876% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 75 11.62 +/- 1.45 0.037% * 0.0612% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 75 13.10 +/- 1.06 0.018% * 0.0921% (0.35 0.02 0.02) = 0.000% HG LEU 28 - HN ASP- 75 14.98 +/- 1.45 0.007% * 0.0546% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 75 16.26 +/- 0.82 0.005% * 0.0466% (0.18 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 75 20.37 +/- 0.72 0.001% * 0.0430% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 75 68.29 +/-13.27 0.000% * 0.1686% (0.65 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.05 A, kept. Peak 872 (3.34, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.901, support = 7.02, residual support = 95.5: O HA ARG+ 74 - HN ASP- 75 2.73 +/- 0.11 65.392% * 87.9365% (0.94 10.0 7.05 95.50) = 93.563% kept HD2 ARG+ 74 - HN ASP- 75 3.51 +/- 1.07 32.904% * 12.0203% (0.39 1.0 6.59 95.50) = 6.435% kept QB TYR 77 - HN ASP- 75 5.05 +/- 0.20 1.704% * 0.0432% (0.46 1.0 0.02 7.77) = 0.001% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.37, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.937, support = 7.18, residual support = 95.5: HB3 ARG+ 74 - HN ASP- 75 3.04 +/- 0.83 100.000% *100.0000% (0.94 7.18 95.50) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.06 A, kept. Peak 874 (7.59, 7.60, 117.07 ppm): 1 diagonal assignment: HN ASP- 75 - HN ASP- 75 (0.87) kept Peak 875 (6.71, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 7.94, residual support = 59.1: QD TYR 5 - HN ASP- 75 3.26 +/- 0.38 99.964% * 99.8107% (0.91 7.94 59.13) = 100.000% kept QD PHE 51 - HN ASP- 75 12.81 +/- 0.53 0.036% * 0.1893% (0.69 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 876 (6.44, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 6.07, residual support = 59.1: QE TYR 5 - HN ASP- 75 3.82 +/- 0.42 100.000% *100.0000% (0.87 6.07 59.13) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 877 (4.33, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 5.79, residual support = 42.1: O HA ASP- 75 - HN ASP- 75 2.85 +/- 0.04 98.998% * 99.4786% (0.91 10.0 5.79 42.08) = 99.999% kept HA LYS+ 69 - HN ASP- 75 6.48 +/- 0.76 0.954% * 0.0924% (0.85 1.0 0.02 0.02) = 0.001% HB2 SER 67 - HN ASP- 75 11.01 +/- 0.79 0.033% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 75 14.89 +/- 0.93 0.005% * 0.0861% (0.79 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 75 15.63 +/- 1.38 0.004% * 0.0825% (0.76 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 75 16.83 +/- 1.89 0.003% * 0.0387% (0.35 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 75 18.36 +/- 0.96 0.001% * 0.0788% (0.72 1.0 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 75 27.10 +/- 5.86 0.000% * 0.0861% (0.79 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 75 21.08 +/- 0.42 0.001% * 0.0387% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 878 (2.91, 7.60, 117.07 ppm): 8 chemical-shift based assignments, quality = 0.926, support = 7.18, residual support = 95.5: HD3 ARG+ 74 - HN ASP- 75 3.53 +/- 0.74 99.853% * 98.5555% (0.93 7.18 95.50) = 100.000% kept HB2 ASP- 70 - HN ASP- 75 12.28 +/- 0.62 0.094% * 0.2243% (0.76 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 75 16.71 +/- 1.02 0.016% * 0.2650% (0.89 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 75 16.42 +/- 0.84 0.016% * 0.2243% (0.76 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 75 17.02 +/- 1.54 0.013% * 0.2243% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 75 20.97 +/- 1.03 0.004% * 0.2586% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 75 22.02 +/- 1.29 0.003% * 0.1924% (0.65 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 75 31.13 +/- 7.76 0.001% * 0.0554% (0.19 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 879 (9.24, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.838, support = 4.68, residual support = 18.0: T HN GLY 76 - HN ASP- 75 4.55 +/- 0.05 67.098% * 48.4179% (0.82 10.00 4.56 20.06) = 65.780% kept T HN ASP- 6 - HN ASP- 75 5.20 +/- 0.50 32.800% * 51.5263% (0.87 10.00 4.91 14.14) = 34.220% kept HN HIS 80 - HN ASP- 75 13.44 +/- 0.34 0.102% * 0.0558% (0.94 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.16, 7.60, 117.07 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 7.18, residual support = 95.5: HG2 ARG+ 74 - HN ASP- 75 3.75 +/- 0.88 99.900% * 98.9392% (0.94 7.18 95.50) = 100.000% kept HB3 LEU 57 - HN ASP- 75 16.91 +/- 1.09 0.023% * 0.2614% (0.89 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 75 16.26 +/- 0.82 0.027% * 0.2167% (0.74 0.02 0.02) = 0.000% HG13 ILE 48 - HN ASP- 75 15.35 +/- 1.40 0.043% * 0.0689% (0.24 0.02 0.02) = 0.000% QG2 THR 111 - HN ASP- 75 44.89 +/-11.91 0.004% * 0.2763% (0.94 0.02 0.02) = 0.000% QG2 THR 42 - HN ASP- 75 22.49 +/- 0.79 0.004% * 0.1136% (0.39 0.02 0.02) = 0.000% QG LYS+ 118 - HN ASP- 75 66.26 +/-12.33 0.000% * 0.1239% (0.42 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 881 (0.76, 7.60, 117.07 ppm): 4 chemical-shift based assignments, quality = 0.678, support = 0.02, residual support = 0.02: QG2 ILE 48 - HN ASP- 75 11.19 +/- 0.69 48.904% * 24.2190% (0.61 0.02 0.02) = 46.538% kept QD1 LEU 61 - HN ASP- 75 13.94 +/- 2.05 18.480% * 37.3551% (0.94 0.02 0.02) = 27.125% kept QD2 LEU 35 - HN ASP- 75 12.47 +/- 1.14 27.311% * 21.1958% (0.53 0.02 0.02) = 22.745% kept QG2 THR 10 - HN ASP- 75 16.26 +/- 0.82 5.304% * 17.2300% (0.43 0.02 0.02) = 3.591% kept Distance limit 5.31 A violated in 20 structures by 4.55 A, eliminated. Peak unassigned. Peak 882 (4.90, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.934, support = 0.02, residual support = 0.02: HA GLU- 60 - HN ASP- 75 14.71 +/- 1.77 92.906% * 86.6072% (0.94 0.02 0.02) = 98.833% kept HA ASP- 83 - HN ASP- 75 23.31 +/- 0.58 7.094% * 13.3928% (0.15 0.02 0.02) = 1.167% kept Distance limit 5.18 A violated in 20 structures by 9.33 A, eliminated. Peak unassigned. Peak 883 (0.95, 7.60, 117.07 ppm): 5 chemical-shift based assignments, quality = 0.937, support = 7.18, residual support = 95.5: HG3 ARG+ 74 - HN ASP- 75 3.79 +/- 0.86 99.877% * 99.2929% (0.94 7.18 95.50) = 100.000% kept HG LEU 57 - HN ASP- 75 15.32 +/- 1.30 0.055% * 0.2785% (0.94 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 75 16.26 +/- 0.82 0.029% * 0.2648% (0.90 0.02 0.02) = 0.000% QG2 VAL 43 - HN ASP- 75 16.55 +/- 0.54 0.024% * 0.0776% (0.26 0.02 0.02) = 0.000% QD1 LEU 37 - HN ASP- 75 18.18 +/- 1.10 0.015% * 0.0862% (0.29 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 884 (5.40, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 5.58, residual support = 59.1: HA TYR 5 - HN ASP- 75 4.19 +/- 0.38 99.165% * 99.7382% (0.94 5.58 59.13) = 99.998% kept HA LYS+ 21 - HN ASP- 75 9.42 +/- 0.52 0.835% * 0.2618% (0.69 0.02 0.02) = 0.002% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 885 (4.78, 8.29, 117.00 ppm): 1 chemical-shift based assignment, quality = 0.145, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 103 31.04 +/- 5.68 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.25 A violated in 20 structures by 26.79 A, eliminated. Peak unassigned. Peak 886 (8.30, 8.29, 117.00 ppm): 1 diagonal assignment: HN SER 103 - HN SER 103 (0.68) kept Peak 887 (3.84, 8.29, 117.00 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 1.63, residual support = 4.46: O QB SER 103 - HN SER 103 2.35 +/- 0.22 99.996% * 99.5414% (0.94 10.0 1.63 4.46) = 100.000% kept HD2 PRO 17 - HN SER 103 30.76 +/-10.93 0.001% * 0.1198% (0.92 1.0 0.02 0.02) = 0.000% HB THR 41 - HN SER 103 25.69 +/- 6.62 0.001% * 0.0340% (0.26 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN SER 103 26.25 +/- 7.05 0.001% * 0.0272% (0.21 1.0 0.02 0.02) = 0.000% QB SER 95 - HN SER 103 19.11 +/- 1.61 0.000% * 0.0340% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 103 28.47 +/- 7.04 0.000% * 0.1180% (0.91 1.0 0.02 0.02) = 0.000% QB SER 113 - HN SER 103 28.45 +/- 1.83 0.000% * 0.0840% (0.65 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN SER 103 27.70 +/- 5.50 0.000% * 0.0417% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 888 (4.43, 8.29, 117.00 ppm): 8 chemical-shift based assignments, quality = 0.557, support = 1.18, residual support = 2.78: O HA SER 103 - HN SER 103 2.90 +/- 0.02 24.428% * 80.9845% (0.79 10.0 1.31 4.46) = 58.590% kept O HA MET 102 - HN SER 103 2.38 +/- 0.19 75.567% * 18.5033% (0.23 10.0 1.00 0.41) = 41.410% kept HA TYR 77 - HN SER 103 34.15 +/-10.12 0.002% * 0.1134% (0.72 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN SER 103 14.60 +/- 0.86 0.002% * 0.1287% (0.82 1.0 0.02 0.02) = 0.000% HB THR 42 - HN SER 103 24.48 +/- 6.36 0.001% * 0.0840% (0.53 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN SER 103 36.44 +/- 8.21 0.000% * 0.0370% (0.23 1.0 0.02 0.02) = 0.000% HA SER 113 - HN SER 103 31.16 +/- 1.67 0.000% * 0.1078% (0.68 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN SER 103 33.05 +/- 6.36 0.000% * 0.0413% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 889 (4.63, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 5.59, residual support = 44.7: O HA THR 42 - HN VAL 43 2.57 +/- 0.36 99.944% * 99.7341% (0.53 10.0 5.59 44.68) = 100.000% kept HA PRO 17 - HN VAL 43 12.78 +/- 1.13 0.013% * 0.0682% (0.36 1.0 0.02 0.02) = 0.000% HA ARG+ 47 - HN VAL 43 10.06 +/- 0.62 0.031% * 0.0293% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN VAL 43 14.97 +/- 1.44 0.007% * 0.0844% (0.45 1.0 0.02 0.02) = 0.000% HA LEU 61 - HN VAL 43 14.62 +/- 1.83 0.004% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% HA SER 67 - HN VAL 43 17.20 +/- 1.09 0.001% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN VAL 43 60.68 +/-11.31 0.000% * 0.0555% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 890 (8.89, 8.90, 116.98 ppm): 1 diagonal assignment: HN VAL 43 - HN VAL 43 (0.42) kept Peak 891 (0.99, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.362, support = 6.54, residual support = 83.9: QG2 VAL 43 - HN VAL 43 2.39 +/- 0.68 57.427% * 40.4357% (0.36 7.23 90.66) = 66.647% kept QG1 VAL 43 - HN VAL 43 2.63 +/- 0.47 30.790% * 28.8163% (0.31 5.89 90.66) = 25.465% kept QG2 THR 41 - HN VAL 43 3.78 +/- 0.72 11.235% * 24.2047% (0.55 2.86 5.28) = 7.805% kept QG2 THR 10 - HN VAL 43 6.45 +/- 1.69 0.445% * 6.4176% (0.55 0.75 0.02) = 0.082% QG1 VAL 38 - HN VAL 43 7.30 +/- 0.38 0.102% * 0.0775% (0.25 0.02 0.84) = 0.000% QG2 THR 106 - HN VAL 43 29.69 +/- 5.84 0.000% * 0.0481% (0.15 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.70, 8.90, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.445, support = 5.89, residual support = 90.7: O HA VAL 43 - HN VAL 43 2.74 +/- 0.02 99.998% * 99.9243% (0.45 10.0 5.89 90.66) = 100.000% kept HA2 GLY 59 - HN VAL 43 18.03 +/- 1.85 0.002% * 0.0757% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 893 (4.42, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.425, support = 5.87, residual support = 44.7: HB THR 42 - HN VAL 43 4.32 +/- 0.13 99.936% * 98.0754% (0.42 5.87 44.68) = 100.000% kept HA1 GLY 59 - HN VAL 43 18.45 +/- 1.84 0.020% * 0.1960% (0.25 0.02 0.02) = 0.000% HA SER 103 - HN VAL 43 25.95 +/- 5.40 0.009% * 0.4218% (0.54 0.02 0.02) = 0.000% HA TYR 77 - HN VAL 43 20.69 +/- 0.95 0.009% * 0.2475% (0.31 0.02 0.02) = 0.000% HA MET 102 - HN VAL 43 24.08 +/- 5.44 0.021% * 0.0592% (0.08 0.02 0.02) = 0.000% HA GLN 56 - HN VAL 43 23.28 +/- 0.99 0.004% * 0.1797% (0.23 0.02 0.02) = 0.000% HA TYR 107 - HN VAL 43 35.81 +/- 7.01 0.001% * 0.4285% (0.55 0.02 0.02) = 0.000% HA SER 113 - HN VAL 43 50.25 +/- 9.16 0.000% * 0.3920% (0.50 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.76 A, kept. Peak 894 (2.09, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.337, support = 5.89, residual support = 90.7: O HB VAL 43 - HN VAL 43 2.97 +/- 0.71 98.729% * 99.5516% (0.34 10.0 5.89 90.66) = 100.000% kept HB VAL 38 - HN VAL 43 7.18 +/- 0.51 0.954% * 0.0325% (0.11 1.0 0.02 0.84) = 0.000% HB2 LYS+ 34 - HN VAL 43 9.27 +/- 0.47 0.217% * 0.0325% (0.11 1.0 0.02 1.14) = 0.000% HB2 LEU 28 - HN VAL 43 13.30 +/- 0.90 0.027% * 0.1584% (0.54 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HN VAL 43 11.27 +/- 0.74 0.072% * 0.0325% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HN VAL 43 25.58 +/- 1.31 0.000% * 0.1638% (0.55 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 43 24.33 +/- 0.93 0.001% * 0.0287% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.03, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 9.79, residual support = 75.2: T HN ASP- 44 - HN VAL 43 2.80 +/- 0.03 99.992% * 99.8398% (0.50 10.00 9.79 75.17) = 100.000% kept HN LYS+ 92 - HN VAL 43 15.50 +/- 2.44 0.007% * 0.0630% (0.31 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN VAL 43 19.67 +/- 0.92 0.001% * 0.0278% (0.14 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN VAL 43 39.10 +/- 7.89 0.000% * 0.0499% (0.25 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN VAL 43 52.07 +/- 9.53 0.000% * 0.0195% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.19, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.424, support = 5.55, residual support = 43.8: QG2 THR 42 - HN VAL 43 4.15 +/- 0.21 85.028% * 88.4725% (0.42 5.65 44.68) = 97.971% kept QG2 THR 10 - HN VAL 43 6.45 +/- 1.69 14.460% * 10.7600% (0.39 0.75 0.02) = 2.026% kept HG13 ILE 48 - HN VAL 43 10.12 +/- 1.26 0.505% * 0.3785% (0.51 0.02 0.02) = 0.002% HB3 LEU 57 - HN VAL 43 20.13 +/- 1.03 0.007% * 0.0913% (0.12 0.02 0.02) = 0.000% QG LYS+ 118 - HN VAL 43 57.48 +/-10.29 0.000% * 0.2977% (0.40 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 897 (7.74, 8.90, 116.98 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 0.02, residual support = 1.14: HN LYS+ 34 - HN VAL 43 7.28 +/- 0.47 100.000% *100.0000% (0.45 0.02 1.14) = 100.000% kept Distance limit 5.04 A violated in 20 structures by 2.23 A, eliminated. Peak unassigned. Peak 898 (2.76, 8.90, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 4.97, residual support = 51.1: HG2 GLU- 36 - HN VAL 43 4.34 +/- 0.31 99.206% * 99.3831% (0.55 4.97 51.15) = 99.998% kept QB ASN 88 - HN VAL 43 10.96 +/- 1.82 0.763% * 0.2267% (0.31 0.02 0.02) = 0.002% HB2 TYR 5 - HN VAL 43 18.52 +/- 1.15 0.019% * 0.1795% (0.25 0.02 0.02) = 0.000% HB2 ASP- 6 - HN VAL 43 20.07 +/- 0.92 0.012% * 0.2107% (0.29 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 899 (2.21, 8.90, 116.98 ppm): 13 chemical-shift based assignments, quality = 0.524, support = 5.55, residual support = 51.1: HG3 GLU- 36 - HN VAL 43 4.00 +/- 0.32 90.674% * 92.7672% (0.53 5.57 51.15) = 99.424% kept HG2 MET 46 - HN VAL 43 6.83 +/- 1.26 8.600% * 5.6589% (0.11 1.63 34.88) = 0.575% kept QG GLU- 94 - HN VAL 43 14.63 +/- 3.84 0.232% * 0.1200% (0.19 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 43 13.28 +/- 1.97 0.121% * 0.1321% (0.21 0.02 0.02) = 0.000% HG2 GLN 49 - HN VAL 43 14.96 +/- 1.39 0.041% * 0.2555% (0.40 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 43 19.90 +/- 5.36 0.120% * 0.0696% (0.11 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 43 16.58 +/- 4.30 0.093% * 0.0543% (0.09 0.02 0.02) = 0.000% HG2 PRO 23 - HN VAL 43 17.43 +/- 0.79 0.015% * 0.3248% (0.51 0.02 0.02) = 0.000% HB2 MET 26 - HN VAL 43 15.11 +/- 0.84 0.035% * 0.1321% (0.21 0.02 0.02) = 0.000% HG LEU 68 - HN VAL 43 15.55 +/- 1.54 0.035% * 0.1321% (0.21 0.02 0.02) = 0.000% HB2 LEU 68 - HN VAL 43 17.28 +/- 1.20 0.016% * 0.0978% (0.15 0.02 0.02) = 0.000% HG3 GLU- 19 - HN VAL 43 17.35 +/- 0.87 0.015% * 0.0978% (0.15 0.02 0.02) = 0.000% HG2 GLU- 3 - HN VAL 43 23.66 +/- 1.85 0.002% * 0.1578% (0.25 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 900 (1.78, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN VAL 43 13.54 +/- 2.23 31.644% * 20.9441% (0.55 0.02 0.02) = 41.975% kept HD2 LYS+ 20 - HN VAL 43 13.90 +/- 1.06 24.883% * 21.1781% (0.55 0.02 0.02) = 33.375% kept QD1 LEU 71 - HN VAL 43 13.55 +/- 1.85 27.335% * 7.2885% (0.19 0.02 0.02) = 12.618% kept HB3 LYS+ 66 - HN VAL 43 18.28 +/- 1.82 4.787% * 20.9441% (0.55 0.02 0.02) = 6.350% kept QB ARG+ 78 - HN VAL 43 16.17 +/- 1.00 9.120% * 5.9409% (0.15 0.02 0.02) = 3.431% kept QB GLU- 3 - HN VAL 43 20.73 +/- 0.84 1.981% * 17.1095% (0.45 0.02 0.02) = 2.147% kept QB LYS+ 109 - HN VAL 43 35.36 +/- 7.16 0.250% * 6.5949% (0.17 0.02 0.02) = 0.104% Distance limit 4.82 A violated in 20 structures by 5.84 A, eliminated. Peak unassigned. Peak 901 (3.91, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.307, support = 1.4, residual support = 3.95: HA LYS+ 33 - HN VAL 43 4.73 +/- 0.73 82.145% * 55.4129% (0.31 1.37 3.38) = 95.377% kept HB3 SER 45 - HN VAL 43 7.62 +/- 0.38 6.322% * 24.6154% (0.08 2.55 22.14) = 3.261% kept HA VAL 38 - HN VAL 43 8.35 +/- 0.53 3.841% * 15.8094% (0.36 0.34 0.84) = 1.272% kept QA GLY 86 - HN VAL 43 9.02 +/- 2.17 7.364% * 0.5347% (0.21 0.02 0.02) = 0.083% HB3 SER 27 - HN VAL 43 12.96 +/- 0.81 0.197% * 1.4215% (0.55 0.02 0.02) = 0.006% HD3 PRO 23 - HN VAL 43 15.12 +/- 0.76 0.083% * 0.9786% (0.38 0.02 0.02) = 0.002% HA LEU 68 - HN VAL 43 17.01 +/- 1.23 0.042% * 0.1928% (0.08 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 43 23.33 +/- 0.89 0.006% * 1.0345% (0.40 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.04 A, kept. Peak 904 (0.97, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.598, support = 8.05, residual support = 74.1: QG2 VAL 43 - HN ASP- 44 2.88 +/- 0.34 87.026% * 63.4503% (0.61 8.15 75.17) = 97.008% kept QG1 VAL 43 - HN ASP- 44 4.32 +/- 0.18 8.506% * 10.0880% (0.12 6.42 75.17) = 1.508% kept QG2 THR 41 - HN ASP- 44 5.03 +/- 0.35 3.716% * 22.0110% (0.54 3.20 2.37) = 1.437% kept QG2 THR 10 - HN ASP- 44 7.63 +/- 1.60 0.615% * 4.3769% (0.61 0.56 0.33) = 0.047% QG1 VAL 38 - HN ASP- 44 9.06 +/- 0.60 0.136% * 0.0215% (0.08 0.02 0.02) = 0.000% HG LEU 57 - HN ASP- 44 18.51 +/- 0.84 0.001% * 0.0278% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN ASP- 44 23.32 +/- 0.99 0.000% * 0.0245% (0.10 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 905 (4.45, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.232, support = 5.65, residual support = 43.3: O HA ASP- 44 - HN ASP- 44 2.70 +/- 0.03 99.998% * 99.5016% (0.23 10.0 5.65 43.29) = 100.000% kept HA MET 102 - HN ASP- 44 23.71 +/- 5.81 0.001% * 0.2599% (0.61 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 44 21.45 +/- 0.65 0.000% * 0.2026% (0.47 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN ASP- 44 35.70 +/- 6.60 0.000% * 0.0359% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 906 (8.89, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.473, support = 9.79, residual support = 75.2: T HN VAL 43 - HN ASP- 44 2.80 +/- 0.03 99.998% * 99.9709% (0.47 10.00 9.79 75.17) = 100.000% kept HN LEU 7 - HN ASP- 44 17.01 +/- 0.72 0.002% * 0.0291% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 907 (3.70, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.517, support = 7.26, residual support = 75.2: O HA VAL 43 - HN ASP- 44 3.40 +/- 0.06 99.993% * 99.9226% (0.52 10.0 7.26 75.17) = 100.000% kept HA2 GLY 59 - HN ASP- 44 17.53 +/- 1.87 0.007% * 0.0774% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.56, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 5.75, residual support = 43.3: O HB3 ASP- 44 - HN ASP- 44 2.93 +/- 0.33 99.974% * 99.8474% (0.56 10.0 5.75 43.29) = 100.000% kept QG MET 18 - HN ASP- 44 13.50 +/- 1.02 0.015% * 0.0675% (0.38 1.0 0.02 0.02) = 0.000% HB2 ASP- 90 - HN ASP- 44 14.90 +/- 1.98 0.009% * 0.0630% (0.35 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 44 19.09 +/- 1.03 0.002% * 0.0220% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 909 (2.71, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.401, support = 5.14, residual support = 43.3: O HB2 ASP- 44 - HN ASP- 44 2.30 +/- 0.51 99.951% * 99.7135% (0.40 10.0 5.14 43.29) = 100.000% kept HB2 ASP- 93 - HN ASP- 44 14.61 +/- 5.10 0.048% * 0.1528% (0.61 1.0 0.02 0.02) = 0.000% HB3 PHE 51 - HN ASP- 44 21.15 +/- 0.70 0.000% * 0.1337% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 910 (2.08, 8.03, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.555, support = 6.18, residual support = 75.2: HB VAL 43 - HN ASP- 44 4.02 +/- 0.26 98.887% * 98.9755% (0.56 6.18 75.17) = 99.998% kept HB VAL 38 - HN ASP- 44 9.44 +/- 0.66 0.681% * 0.1601% (0.28 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 10.95 +/- 0.61 0.268% * 0.1601% (0.28 0.02 0.02) = 0.000% HB2 LEU 28 - HN ASP- 44 11.92 +/- 0.55 0.160% * 0.2593% (0.45 0.02 0.02) = 0.000% HG3 GLN 56 - HN ASP- 44 25.70 +/- 1.10 0.002% * 0.2982% (0.52 0.02 0.02) = 0.000% HB2 GLN 56 - HN ASP- 44 24.29 +/- 0.75 0.002% * 0.1468% (0.25 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.30 A, kept. Peak 911 (8.02, 8.03, 116.98 ppm): 1 diagonal assignment: HN ASP- 44 - HN ASP- 44 (0.52) kept Peak 912 (7.78, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.571, support = 10.0, residual support = 49.7: T HN SER 45 - HN ASP- 44 2.79 +/- 0.05 96.858% * 98.8893% (0.57 10.00 10.03 49.75) = 99.972% kept T HN GLU- 36 - HN ASP- 44 5.36 +/- 0.57 2.495% * 1.0500% (0.61 10.00 0.02 7.05) = 0.027% HN LEU 37 - HN ASP- 44 6.69 +/- 0.64 0.647% * 0.0606% (0.35 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.19, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.57, support = 5.66, residual support = 16.1: QG2 THR 42 - HN ASP- 44 3.65 +/- 0.45 95.839% * 92.0155% (0.57 5.68 16.12) = 99.698% kept QG2 THR 10 - HN ASP- 44 7.63 +/- 1.60 3.772% * 7.0400% (0.44 0.56 0.33) = 0.300% HG13 ILE 48 - HN ASP- 44 9.64 +/- 1.01 0.382% * 0.3503% (0.62 0.02 0.02) = 0.002% HB3 LEU 57 - HN ASP- 44 19.93 +/- 0.95 0.005% * 0.1318% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN ASP- 44 23.81 +/- 1.11 0.002% * 0.0695% (0.12 0.02 0.02) = 0.000% QG2 THR 111 - HN ASP- 44 37.73 +/- 7.65 0.000% * 0.0782% (0.14 0.02 0.02) = 0.000% QG LYS+ 118 - HN ASP- 44 57.34 +/-10.04 0.000% * 0.3148% (0.56 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 914 (7.24, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 8.34, residual support = 33.0: HN MET 46 - HN ASP- 44 4.24 +/- 0.23 99.833% * 99.9086% (0.57 8.34 33.04) = 100.000% kept HN ASP- 63 - HN ASP- 44 13.62 +/- 1.19 0.113% * 0.0400% (0.10 0.02 0.02) = 0.000% QD PHE 16 - HN ASP- 44 15.63 +/- 1.24 0.054% * 0.0514% (0.12 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.63, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.572, support = 4.43, residual support = 16.1: HA THR 42 - HN ASP- 44 2.93 +/- 0.15 99.855% * 98.7312% (0.57 4.43 16.12) = 100.000% kept HA ARG+ 47 - HN ASP- 44 9.20 +/- 0.38 0.117% * 0.1491% (0.19 0.02 0.02) = 0.000% HA PRO 17 - HN ASP- 44 14.83 +/- 1.16 0.006% * 0.3319% (0.43 0.02 0.02) = 0.000% HA LEU 61 - HN ASP- 44 13.45 +/- 1.74 0.016% * 0.0745% (0.10 0.02 0.02) = 0.000% HA ASP- 15 - HN ASP- 44 17.02 +/- 1.27 0.003% * 0.4035% (0.52 0.02 0.02) = 0.000% HA SER 67 - HN ASP- 44 16.52 +/- 0.82 0.003% * 0.0745% (0.10 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 44 60.55 +/-11.05 0.000% * 0.2352% (0.30 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.88, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.537, support = 2.64, residual support = 18.7: HA LYS+ 33 - HN ASP- 44 4.29 +/- 0.50 83.257% * 15.2667% (0.52 1.27 0.71) = 60.736% kept HB3 SER 45 - HN ASP- 44 6.11 +/- 0.40 11.390% * 67.3948% (0.59 4.95 49.75) = 36.679% kept HB THR 41 - HN ASP- 44 7.44 +/- 0.28 3.366% * 15.9758% (0.33 2.11 2.37) = 2.569% kept HA VAL 39 - HN ASP- 44 9.53 +/- 0.83 0.926% * 0.1746% (0.38 0.02 0.02) = 0.008% HA VAL 38 - HN ASP- 44 10.80 +/- 0.69 0.382% * 0.2200% (0.47 0.02 0.02) = 0.004% QB SER 95 - HN ASP- 44 14.23 +/- 5.20 0.418% * 0.1515% (0.33 0.02 0.02) = 0.003% HB3 SER 27 - HN ASP- 44 11.82 +/- 0.50 0.217% * 0.0641% (0.14 0.02 0.02) = 0.001% HA LEU 68 - HN ASP- 44 16.71 +/- 0.88 0.030% * 0.2723% (0.59 0.02 0.02) = 0.000% HB3 SER 67 - HN ASP- 44 18.79 +/- 0.96 0.015% * 0.2497% (0.54 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASP- 44 38.46 +/- 7.23 0.000% * 0.2305% (0.50 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.01 A, kept. Peak 917 (0.82, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.267, support = 1.21, residual support = 0.5: QG2 VAL 84 - HN ASP- 44 7.18 +/- 0.53 14.637% * 47.4494% (0.25 1.58 0.60) = 46.803% kept QG2 THR 10 - HN ASP- 44 7.63 +/- 1.60 17.815% * 26.2130% (0.40 0.56 0.33) = 31.468% kept QG1 VAL 84 - HN ASP- 44 7.32 +/- 0.78 14.922% * 19.3066% (0.11 1.51 0.60) = 19.414% kept QG2 ILE 9 - HN ASP- 44 8.71 +/- 0.86 5.347% * 2.9462% (0.12 0.20 0.02) = 1.061% kept QG2 VAL 39 - HN ASP- 44 6.29 +/- 1.12 39.278% * 0.3247% (0.14 0.02 0.02) = 0.860% kept QD2 LEU 61 - HN ASP- 44 11.25 +/- 2.52 1.909% * 1.4076% (0.60 0.02 0.02) = 0.181% QD2 LEU 28 - HN ASP- 44 9.47 +/- 1.19 3.882% * 0.4502% (0.19 0.02 0.02) = 0.118% QG2 ILE 79 - HN ASP- 44 10.22 +/- 0.65 1.922% * 0.6539% (0.28 0.02 0.02) = 0.085% HG LEU 71 - HN ASP- 44 16.38 +/- 0.89 0.107% * 0.8847% (0.38 0.02 0.02) = 0.006% QD2 LEU 7 - HN ASP- 44 15.13 +/- 0.93 0.180% * 0.3637% (0.15 0.02 0.02) = 0.004% Distance limit 5.48 A violated in 0 structures by 0.04 A, kept. Peak 918 (2.22, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.312, support = 3.53, residual support = 13.0: HG3 GLU- 36 - HN ASP- 44 5.34 +/- 0.67 76.974% * 41.3268% (0.28 3.61 7.05) = 76.848% kept HG2 MET 46 - HN ASP- 44 7.22 +/- 0.68 16.682% * 57.2816% (0.43 3.27 33.04) = 23.084% kept QG GLU- 94 - HN ASP- 44 13.90 +/- 4.64 6.089% * 0.4428% (0.54 0.02 0.02) = 0.065% HG2 GLN 49 - HN ASP- 44 14.96 +/- 1.34 0.196% * 0.5060% (0.61 0.02 0.02) = 0.002% HG2 PRO 23 - HN ASP- 44 17.82 +/- 0.71 0.058% * 0.4428% (0.54 0.02 0.02) = 0.001% Distance limit 5.46 A violated in 0 structures by 0.06 A, kept. Peak 919 (3.08, 8.50, 116.80 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 6.18, residual support = 165.8: O HB2 ASN 12 - HN ASN 12 3.54 +/- 0.38 98.607% * 99.7478% (0.87 10.0 6.18 165.81) = 99.999% kept HB2 PHE 91 - HN ASN 12 14.30 +/- 4.11 1.226% * 0.0883% (0.77 1.0 0.02 0.02) = 0.001% HD2 ARG+ 47 - HN ASN 12 10.92 +/- 1.65 0.159% * 0.0850% (0.74 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN ASN 12 18.19 +/- 2.21 0.007% * 0.0535% (0.47 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HN ASN 12 37.41 +/-11.08 0.001% * 0.0254% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.02 A, kept. Peak 920 (1.10, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.856, support = 6.5, residual support = 47.5: QG2 THR 11 - HN ASN 12 3.71 +/- 0.22 63.576% * 46.6680% (0.88 6.30 51.35) = 71.516% kept QG2 THR 10 - HN ASN 12 4.57 +/- 0.52 23.019% * 49.3118% (0.81 7.23 38.97) = 27.361% kept QG2 THR 14 - HN ASN 12 5.33 +/- 1.09 13.184% * 3.5323% (0.30 1.39 14.33) = 1.123% kept HG3 LYS+ 20 - HN ASN 12 12.79 +/- 1.45 0.051% * 0.1491% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ASN 12 13.44 +/- 1.58 0.038% * 0.1296% (0.77 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN ASN 12 12.20 +/- 2.39 0.103% * 0.0372% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASN 12 14.24 +/- 1.32 0.024% * 0.0786% (0.47 0.02 0.02) = 0.000% HB3 LEU 68 - HN ASN 12 19.31 +/- 1.05 0.003% * 0.0372% (0.22 0.02 0.02) = 0.000% QG2 THR 2 - HN ASN 12 23.08 +/- 1.26 0.001% * 0.0561% (0.33 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 921 (2.82, 8.50, 116.80 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 6.18, residual support = 165.8: O HB3 ASN 12 - HN ASN 12 3.44 +/- 0.43 100.000% *100.0000% (0.87 10.0 6.18 165.81) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 922 (5.12, 8.50, 116.80 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 5.61, residual support = 51.3: O HA THR 11 - HN ASN 12 2.35 +/- 0.19 99.742% * 99.8691% (0.89 10.0 5.61 51.35) = 100.000% kept HA MET 46 - HN ASN 12 8.00 +/- 1.94 0.257% * 0.0898% (0.80 1.0 0.02 0.02) = 0.000% HA PHE 51 - HN ASN 12 15.85 +/- 1.46 0.002% * 0.0411% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 923 (4.50, 8.50, 116.80 ppm): 11 chemical-shift based assignments, quality = 0.779, support = 6.18, residual support = 50.7: HB THR 11 - HN ASN 12 3.06 +/- 0.58 87.293% * 68.6064% (0.80 6.26 51.35) = 96.514% kept HA ALA 13 - HN ASN 12 4.85 +/- 0.37 9.983% * 19.0551% (0.30 4.57 35.90) = 3.066% kept HA THR 14 - HN ASN 12 6.09 +/- 0.73 2.320% * 11.2098% (0.84 0.97 14.33) = 0.419% HA THR 41 - HN ASN 12 11.03 +/- 2.46 0.203% * 0.1189% (0.43 0.02 0.02) = 0.000% HA ASP- 90 - HN ASN 12 14.26 +/- 4.20 0.047% * 0.1957% (0.71 0.02 0.02) = 0.000% HA ASP- 93 - HN ASN 12 15.64 +/- 3.79 0.036% * 0.2395% (0.87 0.02 0.02) = 0.000% HA SER 45 - HN ASN 12 12.19 +/- 2.09 0.090% * 0.0377% (0.14 0.02 0.02) = 0.000% HA THR 62 - HN ASN 12 17.47 +/- 3.21 0.011% * 0.1581% (0.58 0.02 0.02) = 0.000% HA MET 96 - HN ASN 12 19.43 +/- 4.36 0.005% * 0.2443% (0.89 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASN 12 15.01 +/- 1.05 0.011% * 0.0428% (0.16 0.02 0.02) = 0.000% HA PRO 23 - HN ASN 12 21.51 +/- 0.87 0.001% * 0.0917% (0.33 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.06 A, kept. Peak 924 (4.81, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 5.6, residual support = 165.8: O HA ASN 12 - HN ASN 12 2.42 +/- 0.27 99.993% * 99.8069% (0.40 10.0 5.60 165.81) = 100.000% kept HA GLN 49 - HN ASN 12 12.21 +/- 0.90 0.007% * 0.1931% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.68, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.391, support = 7.27, residual support = 49.0: QG2 THR 10 - HN ASN 12 4.57 +/- 0.52 72.673% * 29.8613% (0.25 7.23 38.97) = 56.585% kept QG1 VAL 82 - HN ASN 12 5.89 +/- 1.09 23.869% * 69.7496% (0.58 7.32 62.08) = 43.410% kept QD1 ILE 48 - HN ASN 12 8.53 +/- 1.32 2.352% * 0.0455% (0.14 0.02 0.02) = 0.003% QD1 ILE 79 - HN ASN 12 11.20 +/- 0.62 0.393% * 0.0656% (0.20 0.02 0.02) = 0.001% QD1 LEU 31 - HN ASN 12 11.40 +/- 1.13 0.344% * 0.0735% (0.22 0.02 0.02) = 0.001% QD1 LEU 57 - HN ASN 12 12.78 +/- 1.74 0.245% * 0.0656% (0.20 0.02 0.02) = 0.000% QG2 VAL 73 - HN ASN 12 13.74 +/- 0.64 0.112% * 0.0735% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN ASN 12 19.76 +/- 0.64 0.013% * 0.0656% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.20 A, kept. Peak 926 (7.30, 8.50, 116.80 ppm): 4 chemical-shift based assignments, quality = 0.569, support = 5.49, residual support = 13.4: HN THR 14 - HN ASN 12 3.49 +/- 0.81 71.282% * 63.1953% (0.58 5.87 14.33) = 83.159% kept HE1 HIS 80 - HN ASN 12 5.29 +/- 2.47 24.859% * 36.6875% (0.54 3.64 9.08) = 16.837% kept HN THR 41 - HN ASN 12 9.84 +/- 2.44 2.236% * 0.0513% (0.14 0.02 0.02) = 0.002% QE PHE 91 - HN ASN 12 12.43 +/- 4.09 1.623% * 0.0659% (0.18 0.02 0.02) = 0.002% Distance limit 4.53 A violated in 0 structures by 0.03 A, kept. Peak 927 (0.89, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.719, support = 6.96, residual support = 37.2: QG2 THR 10 - HN ASN 12 4.57 +/- 0.52 58.083% * 92.6299% (0.74 7.23 38.97) = 95.457% kept QG1 VAL 39 - HN ASN 12 5.25 +/- 1.96 40.227% * 6.3544% (0.27 1.34 0.11) = 4.535% kept QG2 VAL 38 - HN ASN 12 8.22 +/- 1.70 1.341% * 0.3054% (0.88 0.02 0.02) = 0.007% QD1 LEU 7 - HN ASN 12 13.07 +/- 0.50 0.117% * 0.1500% (0.43 0.02 0.02) = 0.000% QG1 VAL 73 - HN ASN 12 13.72 +/- 0.65 0.083% * 0.0951% (0.27 0.02 0.02) = 0.000% QD1 LEU 50 - HN ASN 12 14.22 +/- 0.91 0.084% * 0.0857% (0.25 0.02 0.02) = 0.000% QG1 VAL 97 - HN ASN 12 16.93 +/- 4.27 0.065% * 0.0951% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASN 12 44.81 +/-11.66 0.001% * 0.2844% (0.82 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 928 (1.42, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.752, support = 6.53, residual support = 36.3: QB ALA 13 - HN ASN 12 4.51 +/- 0.49 50.441% * 83.8162% (0.86 6.41 35.90) = 85.280% kept QG2 THR 10 - HN ASN 12 4.57 +/- 0.52 48.717% * 14.9775% (0.14 7.23 38.97) = 14.718% kept HG13 ILE 9 - HN ASN 12 10.21 +/- 1.34 0.465% * 0.0925% (0.30 0.02 0.02) = 0.001% HG2 ARG+ 78 - HN ASN 12 12.14 +/- 2.34 0.317% * 0.0676% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASN 12 16.91 +/- 1.20 0.022% * 0.2634% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASN 12 18.13 +/- 1.34 0.014% * 0.2705% (0.89 0.02 0.02) = 0.000% QB ALA 65 - HN ASN 12 18.53 +/- 2.21 0.015% * 0.1862% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASN 12 22.14 +/- 1.75 0.004% * 0.2657% (0.87 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASN 12 21.61 +/- 1.12 0.005% * 0.0604% (0.20 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.49, 8.50, 116.80 ppm): 1 diagonal assignment: HN ASN 12 - HN ASN 12 (0.80) kept Peak 930 (4.30, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.842, support = 3.19, residual support = 62.1: HA VAL 82 - HN ASN 12 4.28 +/- 1.19 99.719% * 97.7488% (0.84 3.19 62.08) = 99.999% kept HA SER 95 - HN ASN 12 18.84 +/- 3.54 0.149% * 0.3411% (0.47 0.02 0.02) = 0.001% HA ASP- 55 - HN ASN 12 17.67 +/- 2.34 0.062% * 0.3670% (0.50 0.02 0.02) = 0.000% HB2 SER 27 - HN ASN 12 20.62 +/- 1.49 0.013% * 0.5623% (0.77 0.02 0.02) = 0.000% HA ASP- 75 - HN ASN 12 19.68 +/- 0.76 0.023% * 0.2211% (0.30 0.02 0.02) = 0.000% HB THR 62 - HN ASN 12 17.67 +/- 3.76 0.030% * 0.1000% (0.14 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASN 12 42.04 +/-11.97 0.002% * 0.3932% (0.54 0.02 0.02) = 0.000% HA THR 111 - HN ASN 12 46.99 +/-12.83 0.001% * 0.2665% (0.37 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 3 structures by 0.37 A, kept. Peak 931 (4.26, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.57, support = 3.39, residual support = 12.6: O HA GLU- 94 - HN SER 95 3.01 +/- 0.47 99.788% * 99.4277% (0.57 10.0 3.39 12.60) = 100.000% kept HB THR 62 - HN SER 95 17.72 +/- 9.02 0.184% * 0.0932% (0.53 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN SER 95 21.50 +/- 7.69 0.010% * 0.1483% (0.85 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN SER 95 18.41 +/- 3.55 0.006% * 0.1175% (0.67 1.0 0.02 0.02) = 0.000% HA MET 26 - HN SER 95 22.21 +/- 7.37 0.005% * 0.0994% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN SER 95 16.77 +/- 1.67 0.007% * 0.0474% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN SER 95 38.91 +/- 4.38 0.000% * 0.0237% (0.14 1.0 0.02 0.02) = 0.000% HA THR 111 - HN SER 95 44.13 +/- 5.26 0.000% * 0.0427% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.16, 8.42, 116.59 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 2.71, residual support = 8.49: HN MET 96 - HN SER 95 3.08 +/- 0.66 97.982% * 93.1292% (0.46 2.72 8.49) = 99.992% kept HN GLY 64 - HN SER 95 17.54 +/-10.06 0.867% * 0.3251% (0.22 0.02 0.14) = 0.003% HN GLY 86 - HN SER 95 15.48 +/- 4.19 0.622% * 0.3251% (0.22 0.02 0.02) = 0.002% HN GLY 87 - HN SER 95 15.44 +/- 3.87 0.388% * 0.3625% (0.24 0.02 0.02) = 0.002% HN LYS+ 99 - HN SER 95 11.07 +/- 0.94 0.087% * 0.7908% (0.53 0.02 0.02) = 0.001% HN LEU 31 - HN SER 95 18.12 +/- 6.93 0.035% * 0.2903% (0.20 0.02 0.02) = 0.000% HN TYR 100 - HN SER 95 14.17 +/- 1.00 0.019% * 0.3625% (0.24 0.02 0.02) = 0.000% HN TYR 107 - HN SER 95 33.22 +/- 3.54 0.000% * 1.3010% (0.88 0.02 0.02) = 0.000% HN GLY 108 - HN SER 95 35.49 +/- 4.23 0.000% * 0.7908% (0.53 0.02 0.02) = 0.000% HN SER 113 - HN SER 95 47.32 +/- 5.62 0.000% * 1.2334% (0.83 0.02 0.02) = 0.000% HN ALA 116 - HN SER 95 55.56 +/- 7.01 0.000% * 1.0891% (0.74 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.78, 8.42, 116.59 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 95 18.45 +/- 4.18 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 4.62 A violated in 20 structures by 13.83 A, eliminated. Peak unassigned. Peak 935 (8.42, 8.42, 116.59 ppm): 1 diagonal assignment: HN SER 95 - HN SER 95 (0.88) kept Peak 936 (3.86, 8.42, 116.59 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 3.02, residual support = 10.9: O QB SER 95 - HN SER 95 2.86 +/- 0.34 93.241% * 99.4084% (0.83 10.0 3.02 10.87) = 99.998% kept HA1 GLY 64 - HN SER 95 16.57 +/-10.87 6.576% * 0.0324% (0.27 1.0 0.02 0.14) = 0.002% HB3 SER 45 - HN SER 95 14.22 +/- 5.66 0.085% * 0.0553% (0.46 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN SER 95 20.85 +/- 6.47 0.060% * 0.0595% (0.50 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN SER 95 18.05 +/- 3.97 0.016% * 0.0942% (0.79 1.0 0.02 0.02) = 0.000% HB THR 41 - HN SER 95 17.35 +/- 4.71 0.015% * 0.0994% (0.83 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN SER 95 21.21 +/- 6.73 0.003% * 0.0553% (0.46 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 95 23.59 +/- 8.00 0.002% * 0.0680% (0.57 1.0 0.02 0.02) = 0.000% QB SER 103 - HN SER 95 20.02 +/- 2.11 0.001% * 0.0512% (0.43 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 95 36.48 +/- 4.44 0.000% * 0.0763% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.91, 8.42, 116.59 ppm): 9 chemical-shift based assignments, quality = 0.881, support = 3.39, residual support = 12.6: QB GLU- 94 - HN SER 95 3.50 +/- 0.66 99.374% * 97.5894% (0.88 3.39 12.60) = 99.998% kept HB3 LYS+ 33 - HN SER 95 16.82 +/- 6.94 0.181% * 0.4802% (0.74 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN SER 95 20.23 +/- 8.81 0.127% * 0.5636% (0.86 0.02 0.14) = 0.001% QB GLU- 89 - HN SER 95 13.12 +/- 2.06 0.204% * 0.0887% (0.14 0.02 0.02) = 0.000% HB3 GLU- 19 - HN SER 95 23.94 +/- 5.97 0.057% * 0.2799% (0.43 0.02 0.02) = 0.000% HB2 LEU 71 - HN SER 95 20.75 +/- 6.95 0.028% * 0.1280% (0.20 0.02 0.02) = 0.000% QB GLU- 101 - HN SER 95 15.28 +/- 1.75 0.022% * 0.1434% (0.22 0.02 0.02) = 0.000% HB3 GLN 56 - HN SER 95 25.56 +/- 5.88 0.005% * 0.5307% (0.81 0.02 0.02) = 0.000% HG3 GLU- 3 - HN SER 95 27.66 +/- 6.02 0.002% * 0.1961% (0.30 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.09, 8.42, 116.59 ppm): 7 chemical-shift based assignments, quality = 0.694, support = 0.02, residual support = 0.02: HB2 LEU 28 - HN SER 95 17.17 +/- 8.90 40.269% * 26.6346% (0.81 0.02 0.02) = 57.594% kept HB VAL 43 - HN SER 95 15.67 +/- 3.71 23.184% * 19.8193% (0.60 0.02 0.02) = 24.674% kept HG3 GLN 56 - HN SER 95 26.29 +/- 5.94 4.048% * 28.2816% (0.86 0.02 0.02) = 6.148% kept HB VAL 38 - HN SER 95 18.88 +/- 3.48 14.805% * 7.1945% (0.22 0.02 0.02) = 5.720% kept HB2 GLN 56 - HN SER 95 24.97 +/- 6.17 8.178% * 6.4237% (0.20 0.02 0.02) = 2.821% kept HB2 LEU 31 - HN SER 95 18.38 +/- 6.19 5.221% * 7.1945% (0.22 0.02 0.02) = 2.017% kept HB2 LYS+ 34 - HN SER 95 19.85 +/- 4.88 4.296% * 4.4519% (0.14 0.02 0.02) = 1.027% kept Distance limit 5.07 A violated in 19 structures by 5.80 A, eliminated. Peak unassigned. Peak 939 (2.69, 8.42, 116.59 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 3.35, residual support = 9.5: HB2 ASP- 93 - HN SER 95 4.87 +/- 0.69 97.695% * 98.6156% (0.60 3.35 9.50) = 99.980% kept HB2 ASP- 44 - HN SER 95 14.84 +/- 6.51 2.259% * 0.8552% (0.88 0.02 0.02) = 0.020% HB3 PHE 51 - HN SER 95 23.27 +/- 4.83 0.041% * 0.2646% (0.27 0.02 0.02) = 0.000% HB2 ASP- 75 - HN SER 95 27.93 +/- 4.95 0.006% * 0.2646% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 940 (0.91, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.933, support = 6.87, residual support = 94.2: QG1 VAL 39 - HN VAL 39 2.59 +/- 0.35 82.639% * 43.0751% (0.98 6.82 96.07) = 91.064% kept QG2 VAL 38 - HN VAL 39 3.62 +/- 0.35 14.328% * 20.7992% (0.41 7.99 84.60) = 7.624% kept QD1 LEU 37 - HN VAL 39 6.08 +/- 0.49 1.315% * 25.1543% (0.64 6.14 25.76) = 0.846% kept QG2 THR 10 - HN VAL 39 6.31 +/- 1.60 1.702% * 10.6965% (0.87 1.92 1.94) = 0.466% QG1 VAL 97 - HN VAL 39 16.27 +/- 3.91 0.012% * 0.1263% (0.98 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 39 13.75 +/- 0.80 0.004% * 0.1263% (0.98 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 39 44.25 +/- 9.22 0.000% * 0.0222% (0.17 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 941 (1.89, 8.31, 116.54 ppm): 11 chemical-shift based assignments, quality = 0.911, support = 7.52, residual support = 96.1: O HB VAL 39 - HN VAL 39 2.61 +/- 0.44 99.853% * 99.3478% (0.91 10.0 7.52 96.07) = 100.000% kept HB3 LYS+ 33 - HN VAL 39 9.99 +/- 0.32 0.058% * 0.0609% (0.56 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 39 15.62 +/- 4.14 0.059% * 0.0268% (0.25 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN VAL 39 20.81 +/- 5.94 0.011% * 0.1076% (0.99 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN VAL 39 16.03 +/- 2.74 0.006% * 0.1039% (0.95 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 39 17.71 +/- 4.42 0.005% * 0.0862% (0.79 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 39 15.87 +/- 2.06 0.006% * 0.0483% (0.44 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN VAL 39 21.78 +/- 1.48 0.000% * 0.1055% (0.97 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 39 20.63 +/- 1.70 0.001% * 0.0367% (0.34 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 39 22.15 +/- 0.79 0.000% * 0.0524% (0.48 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 39 20.95 +/- 1.43 0.001% * 0.0240% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 942 (7.34, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.966, support = 11.0, residual support = 83.1: HN VAL 38 - HN VAL 39 2.34 +/- 0.12 93.253% * 66.4282% (0.97 11.22 84.60) = 96.575% kept HN THR 41 - HN VAL 39 3.79 +/- 0.31 6.580% * 33.3902% (0.93 5.85 39.49) = 3.425% kept QE PHE 16 - HN VAL 39 9.06 +/- 1.70 0.061% * 0.0635% (0.52 0.02 0.02) = 0.000% HD22 ASN 12 - HN VAL 39 10.76 +/- 2.42 0.052% * 0.0684% (0.56 0.02 0.11) = 0.000% HN THR 14 - HN VAL 39 8.71 +/- 1.28 0.053% * 0.0496% (0.41 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 943 (7.87, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.934, support = 9.19, residual support = 79.8: T HN GLY 40 - HN VAL 39 2.13 +/- 0.14 100.000% * 99.8655% (0.93 10.00 9.19 79.78) = 100.000% kept HN VAL 97 - HN VAL 39 18.97 +/- 3.96 0.000% * 0.0326% (0.30 1.00 0.02 0.02) = 0.000% HN LYS+ 118 - HN VAL 39 62.71 +/-12.71 0.000% * 0.1019% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 944 (3.88, 8.31, 116.54 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 6.99, residual support = 94.0: O HA VAL 39 - HN VAL 39 2.92 +/- 0.02 74.582% * 58.3238% (0.79 10.0 6.78 96.07) = 81.935% kept O HA VAL 38 - HN VAL 39 3.54 +/- 0.02 23.254% * 41.2373% (0.56 10.0 7.95 84.60) = 18.063% kept HB THR 41 - HN VAL 39 5.47 +/- 0.32 1.866% * 0.0529% (0.72 1.0 0.02 39.49) = 0.002% HA LYS+ 33 - HN VAL 39 7.52 +/- 0.34 0.264% * 0.0471% (0.64 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN VAL 39 11.93 +/- 0.72 0.017% * 0.0728% (0.99 1.0 0.02 0.02) = 0.000% QB SER 95 - HN VAL 39 16.37 +/- 3.73 0.014% * 0.0529% (0.72 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 39 17.53 +/- 0.70 0.002% * 0.0728% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 39 20.50 +/- 0.97 0.001% * 0.0714% (0.97 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 39 38.70 +/- 9.32 0.000% * 0.0689% (0.93 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 945 (2.06, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.953, support = 7.75, residual support = 84.6: HB VAL 38 - HN VAL 39 3.03 +/- 0.13 91.661% * 99.0832% (0.95 7.75 84.60) = 99.986% kept HB VAL 43 - HN VAL 39 5.76 +/- 1.47 8.284% * 0.1500% (0.56 0.02 0.02) = 0.014% HB2 LEU 31 - HN VAL 39 12.27 +/- 0.55 0.022% * 0.2557% (0.95 0.02 0.02) = 0.000% QG MET 96 - HN VAL 39 16.82 +/- 3.82 0.018% * 0.0737% (0.27 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 39 19.17 +/- 4.51 0.010% * 0.0590% (0.22 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 39 15.93 +/- 1.40 0.005% * 0.1188% (0.44 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 39 24.80 +/- 1.07 0.000% * 0.2597% (0.97 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.93, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.38, support = 0.0199, residual support = 0.0199: HB2 MET 46 - HN VAL 39 8.17 +/- 0.74 66.139% * 7.4877% (0.27 0.02 0.02) = 61.584% kept QB GLU- 94 - HN VAL 39 15.62 +/- 4.14 9.685% * 11.0715% (0.41 0.02 0.02) = 13.334% kept HB3 GLU- 19 - HN VAL 39 13.37 +/- 1.28 3.922% * 26.6922% (0.98 0.02 0.02) = 13.018% kept HB3 LYS+ 33 - HN VAL 39 9.99 +/- 0.32 19.355% * 4.1552% (0.15 0.02 0.02) = 10.001% kept HB2 LEU 71 - HN VAL 39 18.38 +/- 0.72 0.504% * 24.8600% (0.91 0.02 0.02) = 1.559% kept HB2 LYS+ 66 - HN VAL 39 20.63 +/- 1.70 0.310% * 8.3120% (0.30 0.02 0.02) = 0.321% HB3 GLN 56 - HN VAL 39 24.71 +/- 1.18 0.084% * 17.4215% (0.64 0.02 0.02) = 0.183% Distance limit 4.82 A violated in 19 structures by 2.68 A, eliminated. Peak unassigned. Peak 947 (1.74, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.776, support = 6.37, residual support = 25.8: HB2 LEU 37 - HN VAL 39 5.50 +/- 0.20 41.834% * 73.7410% (0.98 6.18 25.76) = 69.267% kept HG LEU 37 - HN VAL 39 5.28 +/- 0.48 54.371% * 25.1628% (0.30 6.81 25.76) = 30.719% kept HD2 LYS+ 34 - HN VAL 39 9.64 +/- 1.10 2.018% * 0.2209% (0.91 0.02 0.02) = 0.010% HD2 LYS+ 33 - HN VAL 39 10.20 +/- 1.25 1.490% * 0.0898% (0.37 0.02 0.02) = 0.003% QB ARG+ 78 - HN VAL 39 14.72 +/- 1.14 0.121% * 0.1644% (0.68 0.02 0.02) = 0.000% QD1 LEU 71 - HN VAL 39 14.72 +/- 1.61 0.135% * 0.1452% (0.60 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 39 18.52 +/- 0.72 0.028% * 0.2146% (0.89 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 39 35.51 +/- 8.41 0.003% * 0.1548% (0.64 0.02 0.02) = 0.000% QB LYS+ 119 - HN VAL 39 58.83 +/-12.34 0.000% * 0.0533% (0.22 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 39 61.63 +/-12.64 0.000% * 0.0533% (0.22 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.25 A, kept. Peak 948 (1.09, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 2.02, residual support = 2.8: QG2 THR 10 - HN VAL 39 6.31 +/- 1.60 44.879% * 52.5933% (0.93 1.92 1.94) = 60.421% kept QG2 THR 11 - HN VAL 39 6.78 +/- 1.95 33.280% * 46.2704% (0.72 2.18 4.14) = 39.419% kept QB ALA 81 - HN VAL 39 6.74 +/- 0.73 14.848% * 0.2407% (0.41 0.02 0.02) = 0.091% HG3 LYS+ 20 - HN VAL 39 8.72 +/- 1.11 5.907% * 0.3551% (0.60 0.02 0.02) = 0.054% HG3 LYS+ 32 - HN VAL 39 11.11 +/- 0.55 1.086% * 0.5404% (0.91 0.02 0.02) = 0.015% Distance limit 4.74 A violated in 4 structures by 0.55 A, kept. Peak 949 (7.78, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.772, support = 6.79, residual support = 23.6: T HN LEU 37 - HN VAL 39 4.05 +/- 0.06 63.886% * 72.5931% (0.75 10.00 6.82 25.76) = 82.697% kept HN GLU- 36 - HN VAL 39 4.47 +/- 0.15 35.527% * 27.3121% (0.86 1.00 6.63 13.28) = 17.302% kept HN SER 45 - HN VAL 39 8.98 +/- 0.58 0.586% * 0.0948% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.74, 8.31, 116.54 ppm): 2 chemical-shift based assignments, quality = 0.825, support = 5.24, residual support = 79.8: HA2 GLY 40 - HN VAL 39 4.62 +/- 0.24 99.996% * 99.9097% (0.82 5.24 79.78) = 100.000% kept HA2 GLY 53 - HN VAL 39 25.82 +/- 1.31 0.004% * 0.0903% (0.20 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.36, 8.31, 116.54 ppm): 11 chemical-shift based assignments, quality = 0.176, support = 4.7, residual support = 20.3: HB3 LEU 35 - HN VAL 39 5.32 +/- 0.32 60.601% * 59.3426% (0.15 5.62 26.32) = 75.317% kept QG2 THR 10 - HN VAL 39 6.31 +/- 1.60 35.626% * 33.0064% (0.25 1.92 1.94) = 24.627% kept HB2 LYS+ 20 - HN VAL 39 9.13 +/- 1.09 3.170% * 0.6139% (0.44 0.02 0.02) = 0.041% HB3 LEU 7 - HN VAL 39 13.59 +/- 1.26 0.245% * 1.3215% (0.95 0.02 0.02) = 0.007% HG3 ARG+ 47 - HN VAL 39 14.89 +/- 0.76 0.138% * 1.0964% (0.79 0.02 0.02) = 0.003% HG LEU 28 - HN VAL 39 15.26 +/- 1.03 0.118% * 1.1878% (0.86 0.02 0.02) = 0.003% HB3 LEU 28 - HN VAL 39 16.19 +/- 0.57 0.078% * 0.6139% (0.44 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN VAL 39 20.30 +/- 1.32 0.021% * 0.9958% (0.72 0.02 0.02) = 0.000% QG LYS+ 109 - HN VAL 39 36.16 +/- 8.58 0.002% * 1.0964% (0.79 0.02 0.02) = 0.000% QG LYS+ 119 - HN VAL 39 59.64 +/-12.90 0.000% * 0.5139% (0.37 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 39 62.46 +/-12.80 0.000% * 0.2113% (0.15 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.11 A, kept. Peak 952 (0.74, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.911, support = 3.63, residual support = 23.5: QD2 LEU 35 - HN VAL 39 5.30 +/- 0.60 59.588% * 82.1895% (0.98 3.86 26.32) = 88.245% kept QG2 THR 10 - HN VAL 39 6.31 +/- 1.60 38.413% * 16.9701% (0.41 1.92 1.94) = 11.746% kept QG2 ILE 48 - HN VAL 39 11.28 +/- 1.14 0.812% * 0.4150% (0.95 0.02 0.02) = 0.006% QD1 LEU 61 - HN VAL 39 13.64 +/- 2.18 0.557% * 0.2263% (0.52 0.02 0.02) = 0.002% QD1 ILE 79 - HN VAL 39 11.93 +/- 1.03 0.498% * 0.0664% (0.15 0.02 0.02) = 0.001% QG2 VAL 4 - HN VAL 39 16.40 +/- 0.75 0.068% * 0.0664% (0.15 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 39 16.63 +/- 0.88 0.063% * 0.0664% (0.15 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 1 structures by 0.12 A, kept. Peak 953 (8.31, 8.31, 116.54 ppm): 1 diagonal assignment: HN VAL 39 - HN VAL 39 (0.93) kept Peak 955 (8.64, 8.65, 116.66 ppm): 1 diagonal assignment: HN THR 85 - HN THR 85 (0.69) kept Peak 956 (4.19, 8.65, 116.66 ppm): 12 chemical-shift based assignments, quality = 0.717, support = 4.52, residual support = 33.9: O HA THR 85 - HN THR 85 2.87 +/- 0.05 75.961% * 83.1665% (0.75 10.0 4.46 34.37) = 94.172% kept O HA VAL 84 - HN THR 85 3.49 +/- 0.12 23.752% * 16.4585% (0.15 10.0 5.44 27.19) = 5.827% kept HA GLU- 89 - HN THR 85 9.27 +/- 1.76 0.189% * 0.0342% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN THR 85 11.74 +/- 3.50 0.064% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HB THR 14 - HN THR 85 13.08 +/- 1.43 0.012% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN THR 85 13.80 +/- 0.75 0.007% * 0.0342% (0.31 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 85 19.23 +/- 5.63 0.008% * 0.0207% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 85 20.19 +/- 6.05 0.006% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 85 25.69 +/- 0.48 0.000% * 0.0746% (0.67 1.0 0.02 0.02) = 0.000% HA THR 2 - HN THR 85 30.39 +/- 1.10 0.000% * 0.0721% (0.65 1.0 0.02 0.02) = 0.000% HB THR 2 - HN THR 85 32.36 +/- 1.58 0.000% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 85 63.34 +/-13.10 0.000% * 0.0257% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.23, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 4.94, residual support = 34.4: QG2 THR 85 - HN THR 85 2.40 +/- 0.49 99.791% * 99.3291% (0.67 4.94 34.37) = 99.999% kept QG2 THR 10 - HN THR 85 7.58 +/- 1.15 0.200% * 0.2633% (0.44 0.02 0.02) = 0.001% HB3 LEU 61 - HN THR 85 13.29 +/- 2.32 0.007% * 0.3078% (0.52 0.02 0.02) = 0.000% HG LEU 31 - HN THR 85 16.06 +/- 1.30 0.002% * 0.0998% (0.17 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 958 (4.86, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.17, residual support = 12.3: HA ASP- 83 - HN THR 85 3.59 +/- 0.31 99.818% * 98.5864% (0.73 3.17 12.26) = 99.999% kept HA THR 10 - HN THR 85 11.20 +/- 1.49 0.166% * 0.2887% (0.34 0.02 0.02) = 0.000% HA ILE 79 - HN THR 85 15.87 +/- 0.32 0.015% * 0.5157% (0.60 0.02 0.02) = 0.000% HA ASP- 54 - HN THR 85 26.52 +/- 1.40 0.001% * 0.6092% (0.71 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 959 (0.84, 8.65, 116.66 ppm): 12 chemical-shift based assignments, quality = 0.694, support = 6.53, residual support = 27.2: QG1 VAL 84 - HN THR 85 2.59 +/- 0.70 76.163% * 45.3437% (0.67 6.42 27.19) = 73.672% kept QG2 VAL 84 - HN THR 85 3.45 +/- 0.50 23.032% * 53.5788% (0.75 6.82 27.19) = 26.326% kept QG2 THR 10 - HN THR 85 7.58 +/- 1.15 0.464% * 0.1102% (0.53 0.02 0.02) = 0.001% QG2 VAL 39 - HN THR 85 7.66 +/- 1.00 0.267% * 0.1489% (0.71 0.02 0.02) = 0.001% QG2 ILE 9 - HN THR 85 11.24 +/- 0.94 0.019% * 0.1453% (0.69 0.02 0.02) = 0.000% QG2 ILE 79 - HN THR 85 11.78 +/- 0.33 0.010% * 0.1560% (0.75 0.02 0.02) = 0.000% QD2 LEU 61 - HN THR 85 10.88 +/- 2.74 0.031% * 0.0393% (0.19 0.02 0.02) = 0.000% QD1 ILE 9 - HN THR 85 13.55 +/- 1.04 0.007% * 0.1315% (0.63 0.02 0.02) = 0.000% QD2 LEU 37 - HN THR 85 13.55 +/- 0.85 0.005% * 0.0766% (0.37 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 85 16.83 +/- 0.67 0.001% * 0.0891% (0.43 0.02 0.02) = 0.000% HG LEU 71 - HN THR 85 19.38 +/- 1.10 0.001% * 0.1453% (0.69 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 85 16.76 +/- 0.46 0.001% * 0.0351% (0.17 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 960 (8.20, 8.65, 116.66 ppm): 9 chemical-shift based assignments, quality = 0.395, support = 5.55, residual support = 46.7: T HN GLY 86 - HN THR 85 2.45 +/- 0.23 93.876% * 79.4562% (0.40 10.00 5.56 47.35) = 98.455% kept HN GLY 87 - HN THR 85 3.99 +/- 0.39 6.050% * 19.3514% (0.37 1.00 5.26 5.93) = 1.545% kept HN ASP- 93 - HN THR 85 12.40 +/- 4.06 0.058% * 0.0795% (0.40 1.00 0.02 0.02) = 0.000% T HN GLY 64 - HN THR 85 16.11 +/- 1.11 0.001% * 0.7946% (0.40 10.00 0.02 0.02) = 0.000% HN MET 96 - HN THR 85 16.23 +/- 4.73 0.010% * 0.0377% (0.19 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN THR 85 15.70 +/- 1.10 0.002% * 0.0855% (0.43 1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN THR 85 19.64 +/- 5.66 0.003% * 0.0299% (0.15 1.00 0.02 0.02) = 0.000% HN GLY 108 - HN THR 85 38.75 +/- 8.14 0.000% * 0.0299% (0.15 1.00 0.02 0.02) = 0.000% HN ARG+ 115 - HN THR 85 55.68 +/-11.08 0.000% * 0.1354% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 961 (2.26, 8.65, 116.66 ppm): 5 chemical-shift based assignments, quality = 0.75, support = 5.58, residual support = 27.2: HB VAL 84 - HN THR 85 4.22 +/- 0.31 95.903% * 98.9428% (0.75 5.58 27.19) = 99.997% kept HG2 MET 46 - HN THR 85 7.40 +/- 0.67 3.988% * 0.0623% (0.13 0.02 0.78) = 0.003% HB2 GLN 49 - HN THR 85 13.62 +/- 0.67 0.092% * 0.3432% (0.73 0.02 0.02) = 0.000% HB3 TYR 22 - HN THR 85 19.73 +/- 0.88 0.010% * 0.3548% (0.75 0.02 0.02) = 0.000% HG2 GLU- 19 - HN THR 85 21.01 +/- 1.16 0.007% * 0.2970% (0.63 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 962 (3.92, 8.65, 116.66 ppm): 8 chemical-shift based assignments, quality = 0.643, support = 2.08, residual support = 46.5: QA GLY 86 - HN THR 85 4.29 +/- 0.20 81.878% * 88.0732% (0.65 2.11 47.35) = 97.968% kept QA GLY 87 - HN THR 85 5.67 +/- 0.43 17.161% * 8.7013% (0.19 0.73 5.93) = 2.029% kept HA GLU- 36 - HN THR 85 9.91 +/- 0.77 0.621% * 0.2674% (0.21 0.02 0.02) = 0.002% HA LYS+ 33 - HN THR 85 11.35 +/- 1.10 0.275% * 0.1484% (0.12 0.02 0.02) = 0.001% HB3 SER 27 - HN THR 85 17.58 +/- 0.95 0.018% * 0.6983% (0.55 0.02 0.02) = 0.000% HA VAL 38 - HN THR 85 15.48 +/- 0.87 0.040% * 0.1903% (0.15 0.02 0.02) = 0.000% HD3 PRO 23 - HN THR 85 21.30 +/- 0.97 0.006% * 0.9616% (0.75 0.02 0.02) = 0.000% HA2 GLY 76 - HN THR 85 26.28 +/- 0.40 0.002% * 0.9595% (0.75 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.76, 8.65, 116.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 965 (2.86, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.3, residual support = 12.3: HB2 ASP- 83 - HN THR 85 4.67 +/- 0.58 99.942% * 99.7685% (0.55 3.30 12.26) = 100.000% kept HB3 TYR 100 - HN THR 85 22.30 +/- 5.85 0.058% * 0.2315% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 966 (2.43, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 3.3, residual support = 12.3: HB3 ASP- 83 - HN THR 85 4.24 +/- 0.73 99.980% * 99.0222% (0.43 3.30 12.26) = 100.000% kept HG3 MET 26 - HN THR 85 19.39 +/- 1.35 0.020% * 0.9778% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.74, 7.79, 116.23 ppm): 12 chemical-shift based assignments, quality = 0.877, support = 9.13, residual support = 229.8: O HB2 LEU 37 - HN LEU 37 2.27 +/- 0.32 80.908% * 84.9897% (0.90 10.0 9.17 229.81) = 96.182% kept HG LEU 37 - HN LEU 37 3.12 +/- 0.48 18.694% * 14.5989% (0.38 1.0 8.06 229.81) = 3.817% kept HD2 LYS+ 34 - HN LEU 37 6.78 +/- 1.03 0.217% * 0.0736% (0.78 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LEU 37 7.51 +/- 1.19 0.170% * 0.0429% (0.45 1.0 0.02 0.02) = 0.000% QB LYS+ 92 - HN LEU 37 17.41 +/- 3.71 0.008% * 0.0174% (0.18 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 37 13.89 +/- 1.58 0.002% * 0.0429% (0.45 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 37 16.56 +/- 0.99 0.001% * 0.0499% (0.53 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN LEU 37 17.98 +/- 0.74 0.000% * 0.0705% (0.74 1.0 0.02 0.02) = 0.000% HB VAL 4 - HN LEU 37 17.54 +/- 0.72 0.000% * 0.0136% (0.14 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 37 35.22 +/- 7.79 0.000% * 0.0463% (0.49 1.0 0.02 0.02) = 0.000% QB LYS+ 119 - HN LEU 37 58.69 +/-11.60 0.000% * 0.0272% (0.29 1.0 0.02 0.02) = 0.000% QB LYS+ 120 - HN LEU 37 61.52 +/-11.81 0.000% * 0.0272% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.17, 7.79, 116.23 ppm): 11 chemical-shift based assignments, quality = 0.587, support = 7.66, residual support = 60.7: HB2 GLU- 36 - HN LEU 37 3.44 +/- 0.30 16.837% * 86.8907% (0.88 8.26 60.73) = 60.309% kept HG3 GLU- 36 - HN LEU 37 2.32 +/- 0.52 83.143% * 11.5808% (0.14 6.75 60.73) = 39.691% kept QG GLU- 101 - HN LEU 37 20.55 +/- 5.38 0.004% * 0.1994% (0.83 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 37 17.78 +/- 4.28 0.003% * 0.2103% (0.88 0.02 0.02) = 0.000% HB2 MET 26 - HN LEU 37 13.12 +/- 0.55 0.003% * 0.1527% (0.64 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 37 13.84 +/- 0.77 0.003% * 0.1699% (0.71 0.02 0.02) = 0.000% HG LEU 68 - HN LEU 37 14.74 +/- 1.00 0.002% * 0.1527% (0.64 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 37 15.56 +/- 1.36 0.001% * 0.1780% (0.74 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 37 16.93 +/- 2.35 0.001% * 0.1527% (0.64 0.02 0.02) = 0.000% HB2 LEU 68 - HN LEU 37 16.44 +/- 0.76 0.001% * 0.1780% (0.74 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 37 21.48 +/- 1.76 0.000% * 0.1348% (0.56 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.61, 7.79, 116.23 ppm): 13 chemical-shift based assignments, quality = 0.896, support = 7.9, residual support = 229.8: O HB3 LEU 37 - HN LEU 37 3.35 +/- 0.32 94.021% * 99.5175% (0.90 10.0 7.90 229.81) = 99.997% kept HD3 LYS+ 34 - HN LEU 37 6.35 +/- 0.96 3.705% * 0.0387% (0.35 1.0 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN LEU 37 7.73 +/- 0.94 1.128% * 0.0543% (0.49 1.0 0.02 0.02) = 0.001% HG2 LYS+ 34 - HN LEU 37 7.18 +/- 0.39 1.102% * 0.0318% (0.29 1.0 0.02 0.02) = 0.000% HB3 GLN 49 - HN LEU 37 16.96 +/- 0.78 0.006% * 0.0749% (0.67 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LEU 37 17.05 +/- 0.79 0.006% * 0.0584% (0.53 1.0 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 37 18.42 +/- 1.34 0.004% * 0.0788% (0.71 1.0 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 37 15.53 +/- 0.42 0.011% * 0.0204% (0.18 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 37 15.20 +/- 0.43 0.012% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 37 21.38 +/- 1.26 0.002% * 0.0316% (0.28 1.0 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 37 22.96 +/- 0.51 0.001% * 0.0318% (0.29 1.0 0.02 0.02) = 0.000% QD LYS+ 58 - HN LEU 37 20.98 +/- 0.68 0.002% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 37 49.90 +/- 9.14 0.000% * 0.0257% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 970 (1.97, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.857, support = 7.26, residual support = 60.7: HB3 GLU- 36 - HN LEU 37 3.77 +/- 0.19 93.764% * 98.8865% (0.86 7.26 60.73) = 99.981% kept HB2 LYS+ 33 - HN LEU 37 6.16 +/- 0.37 5.691% * 0.2952% (0.93 0.02 0.02) = 0.018% HB2 MET 46 - HN LEU 37 9.61 +/- 0.53 0.388% * 0.1910% (0.60 0.02 0.02) = 0.001% HG3 PRO 23 - HN LEU 37 14.02 +/- 0.67 0.038% * 0.2725% (0.86 0.02 0.02) = 0.000% HB3 MET 26 - HN LEU 37 12.38 +/- 0.48 0.081% * 0.0821% (0.26 0.02 0.02) = 0.000% HG2 PRO 17 - HN LEU 37 16.46 +/- 1.22 0.015% * 0.2144% (0.67 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LEU 37 15.33 +/- 1.02 0.023% * 0.0584% (0.18 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 971 (7.34, 7.79, 116.23 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 11.2, residual support = 112.6: HN VAL 38 - HN LEU 37 2.70 +/- 0.08 96.001% * 78.7503% (0.92 11.26 113.81) = 98.911% kept HN THR 41 - HN LEU 37 5.19 +/- 0.86 3.956% * 21.0313% (0.86 3.23 0.16) = 1.088% kept HD22 ASN 12 - HN LEU 37 13.66 +/- 2.47 0.016% * 0.0856% (0.56 0.02 0.02) = 0.000% QE PHE 16 - HN LEU 37 12.28 +/- 1.59 0.015% * 0.0799% (0.53 0.02 0.02) = 0.000% HN THR 14 - HN LEU 37 12.44 +/- 1.18 0.012% * 0.0530% (0.35 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 972 (7.79, 7.79, 116.23 ppm): 1 diagonal assignment: HN LEU 37 - HN LEU 37 (0.81) kept Peak 973 (4.17, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 8.47, residual support = 229.8: O HA LEU 37 - HN LEU 37 2.76 +/- 0.03 99.969% * 99.4187% (0.90 10.0 8.47 229.81) = 100.000% kept HB THR 14 - HN LEU 37 12.14 +/- 1.65 0.019% * 0.1021% (0.92 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN LEU 37 15.31 +/- 0.56 0.004% * 0.1010% (0.91 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN LEU 37 19.99 +/- 4.81 0.002% * 0.1028% (0.93 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN LEU 37 19.09 +/- 2.52 0.001% * 0.0994% (0.90 1.0 0.02 0.02) = 0.000% HA THR 85 - HN LEU 37 15.26 +/- 1.06 0.004% * 0.0286% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 72 - HN LEU 37 22.03 +/- 0.84 0.000% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN LEU 37 63.48 +/-12.10 0.000% * 0.1028% (0.93 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 37 55.96 +/-10.39 0.000% * 0.0286% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 974 (0.92, 7.79, 116.23 ppm): 8 chemical-shift based assignments, quality = 0.8, support = 7.64, residual support = 218.9: QD1 LEU 37 - HN LEU 37 3.73 +/- 0.29 80.292% * 65.2958% (0.81 7.92 229.81) = 93.988% kept QG1 VAL 39 - HN LEU 37 5.37 +/- 0.65 12.486% * 20.0827% (0.88 2.23 25.76) = 4.495% kept QG2 VAL 38 - HN LEU 37 5.83 +/- 0.19 6.014% * 14.0368% (0.21 6.63 113.81) = 1.513% kept QG2 THR 10 - HN LEU 37 8.58 +/- 1.63 1.107% * 0.1700% (0.83 0.02 0.02) = 0.003% QG1 VAL 97 - HN LEU 37 16.25 +/- 4.33 0.057% * 0.1798% (0.88 0.02 0.02) = 0.000% QG1 VAL 73 - HN LEU 37 13.73 +/- 0.82 0.039% * 0.1798% (0.88 0.02 0.02) = 0.000% HG LEU 57 - HN LEU 37 21.15 +/- 0.83 0.003% * 0.0257% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN LEU 37 22.50 +/- 0.91 0.002% * 0.0293% (0.14 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 975 (8.31, 7.79, 116.23 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 6.82, residual support = 25.8: T HN VAL 39 - HN LEU 37 4.05 +/- 0.06 99.753% * 99.6218% (0.92 10.00 6.82 25.76) = 100.000% kept HN ASP- 83 - HN LEU 37 12.15 +/- 1.06 0.162% * 0.0377% (0.35 1.00 0.02 0.02) = 0.000% HN LEU 28 - HN LEU 37 14.25 +/- 0.27 0.053% * 0.0970% (0.90 1.00 0.02 0.02) = 0.000% HN MET 102 - HN LEU 37 23.81 +/- 5.80 0.012% * 0.0610% (0.56 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN LEU 37 22.51 +/- 5.36 0.013% * 0.0377% (0.35 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN LEU 37 25.44 +/- 0.96 0.002% * 0.0872% (0.81 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HN LEU 37 20.50 +/- 0.72 0.006% * 0.0199% (0.18 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN LEU 37 47.51 +/- 9.58 0.000% * 0.0377% (0.35 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.93, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 8.34, residual support = 60.7: O HA GLU- 36 - HN LEU 37 3.64 +/- 0.00 99.704% * 99.3343% (0.53 10.0 8.34 60.73) = 100.000% kept QA GLY 86 - HN LEU 37 13.02 +/- 2.12 0.088% * 0.1755% (0.93 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN LEU 37 12.49 +/- 0.65 0.065% * 0.1522% (0.81 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN LEU 37 12.36 +/- 0.33 0.066% * 0.0721% (0.38 1.0 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 37 15.86 +/- 1.87 0.019% * 0.0923% (0.49 1.0 0.02 0.02) = 0.000% HA LEU 28 - HN LEU 37 12.73 +/- 0.35 0.055% * 0.0271% (0.14 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN LEU 37 22.46 +/- 0.84 0.002% * 0.1466% (0.78 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 977 (2.77, 7.79, 116.23 ppm): 4 chemical-shift based assignments, quality = 0.744, support = 7.07, residual support = 60.7: HG2 GLU- 36 - HN LEU 37 2.06 +/- 0.50 99.996% * 99.3195% (0.74 7.07 60.73) = 100.000% kept QB ASN 88 - HN LEU 37 14.74 +/- 2.26 0.002% * 0.3147% (0.83 0.02 0.02) = 0.000% HB2 ASP- 6 - HN LEU 37 18.07 +/- 0.96 0.001% * 0.3044% (0.81 0.02 0.02) = 0.000% HB2 TYR 5 - HN LEU 37 17.15 +/- 1.02 0.001% * 0.0615% (0.16 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 979 (4.31, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.62, support = 0.02, residual support = 0.02: HA VAL 82 - HN LEU 37 12.39 +/- 0.81 24.582% * 18.2104% (0.86 0.02 0.02) = 49.077% kept HA ASN 29 - HN LEU 37 10.76 +/- 0.34 54.504% * 4.3919% (0.21 0.02 0.02) = 26.244% kept HB2 SER 27 - HN LEU 37 13.91 +/- 0.45 11.777% * 8.8443% (0.42 0.02 0.02) = 11.419% kept HA SER 95 - HN LEU 37 19.17 +/- 4.29 3.903% * 18.2104% (0.86 0.02 0.02) = 7.792% kept HA ASP- 75 - HN LEU 37 19.47 +/- 0.86 1.631% * 15.0760% (0.71 0.02 0.02) = 2.696% kept HA LYS+ 66 - HN LEU 37 18.65 +/- 1.00 2.125% * 5.4849% (0.26 0.02 0.02) = 1.278% kept HA LYS+ 69 - HN LEU 37 20.75 +/- 0.67 1.085% * 6.7291% (0.32 0.02 0.02) = 0.801% kept HA ASP- 55 - HN LEU 37 25.62 +/- 1.44 0.322% * 18.6610% (0.88 0.02 0.02) = 0.658% kept HA LYS+ 109 - HN LEU 37 40.40 +/- 8.65 0.072% * 4.3919% (0.21 0.02 0.02) = 0.035% Distance limit 5.46 A violated in 20 structures by 4.24 A, eliminated. Peak unassigned. Peak 980 (1.39, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.277, support = 0.02, residual support = 0.02: QG2 THR 10 - HN LEU 37 8.58 +/- 1.63 84.159% * 5.2180% (0.20 0.02 0.02) = 72.151% kept HG LEU 28 - HN LEU 37 14.24 +/- 0.91 5.569% * 16.0566% (0.60 0.02 0.02) = 14.692% kept QB ALA 65 - HN LEU 37 14.73 +/- 1.24 5.152% * 7.6608% (0.29 0.02 0.02) = 6.485% kept HB3 LEU 7 - HN LEU 37 14.58 +/- 1.16 4.294% * 5.5259% (0.21 0.02 0.02) = 3.898% kept HB3 LYS+ 58 - HN LEU 37 21.38 +/- 1.26 0.445% * 20.8982% (0.78 0.02 0.02) = 1.528% kept HB2 ARG+ 74 - HN LEU 37 22.10 +/- 0.71 0.379% * 19.8748% (0.74 0.02 0.02) = 1.238% kept QG LYS+ 119 - HN LEU 37 59.53 +/-12.12 0.002% * 24.7656% (0.93 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 19 structures by 2.79 A, eliminated. Peak unassigned. Peak 982 (4.77, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.57, 8.11, 116.10 ppm): 4 chemical-shift based assignments, quality = 0.322, support = 0.02, residual support = 0.02: HB THR 10 - HN THR 2 25.00 +/- 1.53 71.725% * 31.9597% (0.35 0.02 0.02) = 80.574% kept HA TYR 100 - HN THR 2 33.72 +/- 7.80 20.662% * 17.4233% (0.19 0.02 0.02) = 12.654% kept HA ASP- 105 - HN THR 2 41.42 +/- 9.85 6.350% * 25.3085% (0.27 0.02 0.02) = 5.649% kept HA ASP- 112 - HN THR 2 57.81 +/-12.66 1.263% * 25.3085% (0.27 0.02 0.02) = 1.123% kept Distance limit 3.72 A violated in 20 structures by 19.60 A, eliminated. Peak unassigned. Peak 984 (4.09, 8.11, 116.10 ppm): 6 chemical-shift based assignments, quality = 0.418, support = 0.0199, residual support = 0.11: HA1 GLY 25 - HN THR 2 9.58 +/- 1.04 98.275% * 19.5842% (0.42 0.02 0.11) = 99.107% kept HA LYS+ 34 - HN THR 2 20.04 +/- 1.90 1.403% * 8.7997% (0.19 0.02 0.02) = 0.636% kept HA THR 106 - HN THR 2 43.58 +/-10.77 0.120% * 28.2583% (0.61 0.02 0.02) = 0.175% HB2 SER 45 - HN THR 2 30.26 +/- 1.60 0.110% * 10.7004% (0.23 0.02 0.02) = 0.061% HB THR 106 - HN THR 2 44.24 +/-10.82 0.091% * 4.3990% (0.09 0.02 0.02) = 0.021% HA LYS+ 120 - HN THR 2 78.85 +/-13.04 0.001% * 28.2583% (0.61 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 20 structures by 5.33 A, eliminated. Peak unassigned. Peak 985 (1.12, 8.11, 116.10 ppm): 9 chemical-shift based assignments, quality = 0.611, support = 3.0, residual support = 19.9: QG2 THR 2 - HN THR 2 3.52 +/- 0.37 99.899% * 96.3305% (0.61 3.00 19.94) = 99.999% kept HB3 LEU 68 - HN THR 2 11.82 +/- 0.80 0.079% * 0.6088% (0.58 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN THR 2 17.02 +/- 1.49 0.008% * 0.6309% (0.60 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN THR 2 21.28 +/- 1.48 0.003% * 0.6088% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 2 19.35 +/- 1.63 0.004% * 0.2886% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 2 22.05 +/- 1.28 0.002% * 0.5622% (0.54 0.02 0.02) = 0.000% QG2 THR 14 - HN THR 2 23.96 +/- 1.60 0.001% * 0.6379% (0.61 0.02 0.02) = 0.000% QG2 THR 11 - HN THR 2 21.74 +/- 1.56 0.002% * 0.2195% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 2 20.85 +/- 1.40 0.002% * 0.1127% (0.11 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.10, 8.11, 116.10 ppm): 1 diagonal assignment: HN THR 2 - HN THR 2 (0.60) kept Peak 987 (4.21, 8.11, 116.10 ppm): 10 chemical-shift based assignments, quality = 0.578, support = 2.43, residual support = 19.9: O HB THR 2 - HN THR 2 2.27 +/- 0.11 81.776% * 63.4239% (0.61 10.0 2.32 19.94) = 88.945% kept O HA THR 2 - HN THR 2 2.93 +/- 0.00 17.794% * 36.2283% (0.35 10.0 3.30 19.94) = 11.055% kept HA GLU- 3 - HN THR 2 5.47 +/- 0.22 0.429% * 0.0414% (0.40 1.0 0.02 24.59) = 0.000% HA1 GLY 76 - HN THR 2 16.78 +/- 1.59 0.001% * 0.0337% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 2 32.16 +/- 7.31 0.000% * 0.0634% (0.61 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN THR 2 34.82 +/- 4.20 0.000% * 0.0634% (0.61 1.0 0.02 0.02) = 0.000% HB THR 85 - HN THR 2 32.73 +/- 1.67 0.000% * 0.0574% (0.55 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN THR 2 34.53 +/- 8.09 0.000% * 0.0218% (0.21 1.0 0.02 0.02) = 0.000% HA THR 85 - HN THR 2 34.26 +/- 1.60 0.000% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN THR 2 68.64 +/-12.58 0.000% * 0.0489% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.05, 8.11, 116.10 ppm): 12 chemical-shift based assignments, quality = 0.321, support = 0.02, residual support = 0.02: HB2 LEU 31 - HN THR 2 16.34 +/- 1.30 42.146% * 8.7580% (0.32 0.02 0.02) = 46.255% kept HB ILE 79 - HN THR 2 18.67 +/- 1.33 18.819% * 6.2475% (0.23 0.02 0.02) = 14.733% kept QB MET 18 - HN THR 2 20.22 +/- 1.30 11.699% * 8.7580% (0.32 0.02 0.02) = 12.839% kept HB VAL 38 - HN THR 2 22.64 +/- 2.05 6.232% * 8.7580% (0.32 0.02 0.02) = 6.839% kept HG3 GLN 49 - HN THR 2 25.90 +/- 1.56 2.644% * 15.3664% (0.57 0.02 0.02) = 5.091% kept QG MET 96 - HN THR 2 28.69 +/- 5.59 2.536% * 12.7215% (0.47 0.02 0.02) = 4.043% kept QB LYS+ 99 - HN THR 2 28.59 +/- 6.63 4.283% * 6.2475% (0.23 0.02 0.02) = 3.353% kept HB VAL 97 - HN THR 2 31.77 +/- 6.54 1.542% * 11.4344% (0.42 0.02 0.02) = 2.210% kept HB2 GLN 56 - HN THR 2 27.79 +/- 1.64 1.799% * 9.4243% (0.35 0.02 0.02) = 2.124% kept HG3 GLU- 60 - HN THR 2 23.90 +/- 1.61 4.585% * 2.2528% (0.08 0.02 0.02) = 1.294% kept HB VAL 43 - HN THR 2 24.63 +/- 1.87 3.681% * 2.5684% (0.09 0.02 0.02) = 1.185% kept HB VAL 114 - HN THR 2 62.95 +/-12.00 0.035% * 7.4630% (0.27 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 20 structures by 8.57 A, eliminated. Peak unassigned. Peak 989 (-1.12, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 990 (8.34, 8.11, 116.10 ppm): 11 chemical-shift based assignments, quality = 0.591, support = 3.65, residual support = 24.6: T HN GLU- 3 - HN THR 2 4.40 +/- 0.08 99.951% * 97.9211% (0.59 10.00 3.65 24.59) = 100.000% kept HN LEU 28 - HN THR 2 16.79 +/- 1.25 0.037% * 0.0455% (0.27 1.00 0.02 0.02) = 0.000% T HN GLN 56 - HN THR 2 26.16 +/- 1.83 0.003% * 0.6154% (0.37 10.00 0.02 0.02) = 0.000% T HN ASP- 105 - HN THR 2 40.99 +/- 9.75 0.001% * 0.9100% (0.55 10.00 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 2 34.17 +/- 8.15 0.001% * 0.1006% (0.61 1.00 0.02 0.02) = 0.000% HN THR 11 - HN THR 2 26.64 +/- 1.40 0.002% * 0.0615% (0.37 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN THR 2 25.21 +/- 1.96 0.003% * 0.0381% (0.23 1.00 0.02 0.02) = 0.000% HN ASP- 83 - HN THR 2 29.88 +/- 1.88 0.001% * 0.1006% (0.61 1.00 0.02 0.02) = 0.000% HN ASN 88 - HN THR 2 34.44 +/- 1.80 0.000% * 0.0910% (0.55 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 2 38.79 +/- 9.33 0.001% * 0.0157% (0.09 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 2 57.03 +/-12.51 0.000% * 0.1006% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 991 (4.40, 8.11, 116.10 ppm): 10 chemical-shift based assignments, quality = 0.484, support = 0.0199, residual support = 0.0199: HA ASP- 70 - HN THR 2 14.28 +/- 1.67 68.592% * 12.9269% (0.49 0.02 0.02) = 71.035% kept HA ASP- 30 - HN THR 2 18.96 +/- 1.67 15.130% * 11.7228% (0.44 0.02 0.02) = 14.210% kept HA1 GLY 59 - HN THR 2 21.55 +/- 2.73 7.947% * 15.2713% (0.58 0.02 0.02) = 9.722% kept HA LYS+ 58 - HN THR 2 22.71 +/- 2.11 4.748% * 4.9827% (0.19 0.02 0.02) = 1.895% kept HA GLN 56 - HN THR 2 27.80 +/- 1.86 1.264% * 15.5798% (0.59 0.02 0.02) = 1.578% kept HB THR 42 - HN THR 2 29.74 +/- 1.65 0.919% * 11.0893% (0.42 0.02 0.02) = 0.817% kept HA SER 103 - HN THR 2 37.48 +/- 9.00 0.756% * 6.6369% (0.25 0.02 0.02) = 0.402% HA TYR 107 - HN THR 2 45.22 +/-10.79 0.401% * 6.0589% (0.23 0.02 0.02) = 0.194% HA ARG+ 110 - HN THR 2 52.36 +/-12.32 0.176% * 7.2378% (0.27 0.02 0.02) = 0.102% HA SER 113 - HN THR 2 59.83 +/-12.47 0.067% * 8.4936% (0.32 0.02 0.02) = 0.046% Distance limit 5.16 A violated in 20 structures by 8.21 A, eliminated. Peak unassigned. Peak 992 (8.15, 8.16, 115.93 ppm): 1 diagonal assignment: HN SER 113 - HN SER 113 (0.82) kept Peak 993 (4.78, 8.16, 115.93 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 113 54.01 +/-12.53 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 3.87 A violated in 20 structures by 50.14 A, eliminated. Peak unassigned. Peak 994 (3.81, 8.16, 115.93 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 1.6, residual support = 7.02: O QB SER 113 - HN SER 113 2.53 +/- 0.49 99.993% * 99.6236% (0.57 10.0 1.60 7.02) = 100.000% kept HA2 GLY 108 - HN SER 113 13.83 +/- 0.88 0.007% * 0.1012% (0.47 1.0 0.02 0.02) = 0.000% QB SER 103 - HN SER 113 25.44 +/- 1.51 0.000% * 0.0337% (0.16 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN SER 113 51.47 +/- 9.96 0.000% * 0.1820% (0.84 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 113 52.31 +/- 9.91 0.000% * 0.0594% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 995 (4.62, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.36, residual support = 4.3: O HA ASP- 112 - HN SER 113 3.01 +/- 0.41 99.990% * 97.4987% (0.14 10.0 1.36 4.30) = 100.000% kept HA TRP 117 - HN SER 113 15.13 +/- 0.58 0.009% * 0.8351% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN SER 113 22.37 +/- 1.34 0.001% * 0.1437% (0.14 1.0 0.02 0.02) = 0.000% HA THR 42 - HN SER 113 48.46 +/- 9.03 0.000% * 0.8808% (0.84 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN SER 113 52.02 +/-15.26 0.000% * 0.3828% (0.36 1.0 0.02 0.02) = 0.000% HA PRO 17 - HN SER 113 52.23 +/-13.26 0.000% * 0.2589% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.66, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 1.97, residual support = 4.3: QB ASP- 112 - HN SER 113 3.64 +/- 0.60 99.994% * 97.6047% (0.87 1.97 4.30) = 100.000% kept QB ASP- 105 - HN SER 113 20.34 +/- 1.40 0.005% * 0.8757% (0.77 0.02 0.02) = 0.000% QB MET 102 - HN SER 113 28.06 +/- 1.83 0.001% * 0.2248% (0.20 0.02 0.02) = 0.000% HB2 ASP- 75 - HN SER 113 57.87 +/-14.30 0.000% * 0.8433% (0.74 0.02 0.02) = 0.000% HB3 ASP- 70 - HN SER 113 56.22 +/-11.96 0.000% * 0.1998% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN SER 113 50.33 +/- 9.41 0.000% * 0.2517% (0.22 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 997 (4.39, 8.16, 115.93 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 0.0199, residual support = 0.0199: HA ARG+ 110 - HN SER 113 7.98 +/- 0.84 99.586% * 17.1634% (0.84 0.02 0.02) = 99.688% kept HA LYS+ 58 - HN SER 113 57.56 +/-14.31 0.178% * 15.1551% (0.74 0.02 0.02) = 0.157% HA ASP- 70 - HN SER 113 57.18 +/-12.41 0.074% * 17.5102% (0.86 0.02 0.02) = 0.076% HA GLN 56 - HN SER 113 57.76 +/-15.62 0.089% * 8.8316% (0.43 0.02 0.02) = 0.046% HA1 GLY 59 - HN SER 113 56.03 +/-12.79 0.049% * 8.1345% (0.40 0.02 0.02) = 0.023% HA ASP- 30 - HN SER 113 50.36 +/- 9.43 0.005% * 17.9834% (0.88 0.02 0.02) = 0.005% HA VAL 4 - HN SER 113 55.45 +/-11.99 0.004% * 8.8316% (0.43 0.02 0.02) = 0.002% HB2 SER 67 - HN SER 113 54.92 +/-11.27 0.011% * 2.7995% (0.14 0.02 0.02) = 0.002% HB THR 42 - HN SER 113 48.41 +/- 8.96 0.004% * 3.5907% (0.18 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 19 structures by 3.25 A, eliminated. Peak unassigned. Peak 998 (7.78, 7.78, 115.55 ppm): 1 diagonal assignment: HN SER 45 - HN SER 45 (0.86) kept Peak 999 (3.88, 7.78, 115.55 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 5.96, residual support = 57.7: O HB3 SER 45 - HN SER 45 3.62 +/- 0.28 94.515% * 99.3617% (0.89 10.0 5.96 57.72) = 99.996% kept HA LYS+ 33 - HN SER 45 6.40 +/- 0.69 3.765% * 0.0775% (0.70 1.0 0.02 0.02) = 0.003% HB THR 41 - HN SER 45 7.87 +/- 0.90 1.223% * 0.0615% (0.55 1.0 0.02 1.29) = 0.001% HA VAL 39 - HN SER 45 10.20 +/- 0.84 0.222% * 0.0696% (0.63 1.0 0.02 0.02) = 0.000% QB SER 95 - HN SER 45 13.85 +/- 4.85 0.151% * 0.0615% (0.55 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN SER 45 12.37 +/- 0.53 0.062% * 0.0696% (0.63 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN SER 45 16.93 +/- 0.71 0.010% * 0.0994% (0.89 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 45 13.07 +/- 0.61 0.047% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 45 19.45 +/- 1.07 0.004% * 0.0936% (0.84 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 45 38.93 +/- 7.23 0.000% * 0.0879% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.24 A, kept. Peak 1000 (4.52, 7.78, 115.55 ppm): 12 chemical-shift based assignments, quality = 0.697, support = 5.44, residual support = 57.7: O HA SER 45 - HN SER 45 2.91 +/- 0.01 99.182% * 99.1834% (0.70 10.0 5.44 57.72) = 99.999% kept HA THR 41 - HN SER 45 7.63 +/- 0.37 0.323% * 0.1298% (0.91 1.0 0.02 1.29) = 0.000% HB THR 11 - HN SER 45 11.63 +/- 1.89 0.097% * 0.0992% (0.70 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN SER 45 12.85 +/- 4.61 0.065% * 0.0787% (0.55 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN SER 45 12.93 +/- 2.46 0.038% * 0.0942% (0.66 1.0 0.02 0.02) = 0.000% HB THR 10 - HN SER 45 9.49 +/- 2.10 0.191% * 0.0176% (0.12 1.0 0.02 1.13) = 0.000% HA MET 96 - HN SER 45 16.19 +/- 5.45 0.051% * 0.0632% (0.44 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN SER 45 12.92 +/- 2.39 0.032% * 0.0227% (0.16 1.0 0.02 0.02) = 0.000% HA THR 14 - HN SER 45 13.28 +/- 1.45 0.015% * 0.0401% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN SER 45 17.56 +/- 1.00 0.002% * 0.1039% (0.73 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN SER 45 20.23 +/- 0.55 0.001% * 0.1272% (0.89 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN SER 45 20.79 +/- 4.84 0.002% * 0.0401% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1001 (7.24, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 10.3, residual support = 74.6: HN MET 46 - HN SER 45 2.23 +/- 0.26 99.994% * 99.9101% (0.88 10.30 74.57) = 100.000% kept HN ASP- 63 - HN SER 45 12.79 +/- 1.16 0.004% * 0.0398% (0.18 0.02 0.02) = 0.000% QD PHE 16 - HN SER 45 15.63 +/- 1.07 0.001% * 0.0501% (0.23 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1002 (4.09, 7.78, 115.55 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 5.44, residual support = 57.7: O HB2 SER 45 - HN SER 45 2.63 +/- 0.18 99.972% * 99.5277% (0.59 10.0 5.44 57.72) = 100.000% kept HA LYS+ 34 - HN SER 45 10.53 +/- 0.60 0.028% * 0.0208% (0.12 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN SER 45 20.36 +/- 0.49 0.001% * 0.1420% (0.84 1.0 0.02 0.02) = 0.000% HA THR 106 - HN SER 45 33.93 +/- 6.43 0.000% * 0.1285% (0.76 1.0 0.02 0.02) = 0.000% HB THR 106 - HN SER 45 34.50 +/- 6.34 0.000% * 0.0525% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN SER 45 67.50 +/-13.25 0.000% * 0.1285% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1003 (0.98, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.798, support = 8.24, residual support = 18.7: QG2 VAL 43 - HN SER 45 4.15 +/- 0.33 45.455% * 50.5719% (0.84 9.55 22.14) = 75.655% kept QG2 THR 41 - HN SER 45 4.98 +/- 1.09 25.251% * 15.9705% (0.86 2.94 1.29) = 13.272% kept QG1 VAL 43 - HN SER 45 4.55 +/- 0.22 25.305% * 9.7203% (0.25 6.10 22.14) = 8.095% kept QG2 THR 10 - HN SER 45 6.86 +/- 1.40 3.815% * 23.7146% (0.90 4.20 1.13) = 2.977% kept QG1 VAL 38 - HN SER 45 10.46 +/- 0.51 0.174% * 0.0227% (0.18 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1004 (3.71, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 7.42, residual support = 22.1: HA VAL 43 - HN SER 45 2.94 +/- 0.12 99.996% * 99.8216% (0.52 7.42 22.14) = 100.000% kept HA2 GLY 59 - HN SER 45 16.26 +/- 1.82 0.004% * 0.1784% (0.34 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.03, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 10.0, residual support = 49.8: T HN ASP- 44 - HN SER 45 2.79 +/- 0.05 99.953% * 99.8444% (0.84 10.00 10.03 49.75) = 100.000% kept HN LYS+ 92 - HN SER 45 13.13 +/- 3.13 0.047% * 0.0656% (0.55 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN SER 45 20.87 +/- 0.53 0.001% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN SER 45 39.42 +/- 7.61 0.000% * 0.0445% (0.37 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN SER 45 52.22 +/- 9.68 0.000% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1006 (1.20, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.74, residual support = 14.2: QG2 THR 42 - HN SER 45 5.07 +/- 0.37 32.222% * 33.8884% (0.48 3.61 5.86) = 45.666% kept QG2 THR 85 - HN SER 45 4.51 +/- 0.92 57.310% * 14.5203% (0.20 3.66 32.58) = 34.801% kept QG2 THR 10 - HN SER 45 6.86 +/- 1.40 9.123% * 51.1590% (0.62 4.20 1.13) = 19.518% kept HG13 ILE 48 - HN SER 45 8.96 +/- 1.11 1.345% * 0.2589% (0.66 0.02 0.02) = 0.015% QG LYS+ 118 - HN SER 45 57.42 +/-10.53 0.000% * 0.1735% (0.44 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1007 (2.58, 7.78, 115.55 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 6.99, residual support = 49.7: HB3 ASP- 44 - HN SER 45 3.97 +/- 0.52 97.274% * 96.9546% (0.28 6.99 49.75) = 99.984% kept HB3 ASP- 93 - HN SER 45 13.17 +/- 5.45 2.563% * 0.5449% (0.55 0.02 0.02) = 0.015% QG MET 18 - HN SER 45 14.06 +/- 0.93 0.079% * 0.8963% (0.91 0.02 0.02) = 0.001% HB3 HIS 80 - HN SER 45 13.95 +/- 0.39 0.067% * 0.4726% (0.48 0.02 0.02) = 0.000% HB3 TYR 5 - HN SER 45 19.59 +/- 0.96 0.009% * 0.6865% (0.70 0.02 0.02) = 0.000% HB3 ASP- 75 - HN SER 45 23.84 +/- 0.62 0.003% * 0.3064% (0.31 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 45 21.55 +/- 0.64 0.005% * 0.1386% (0.14 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1008 (2.01, 7.78, 115.55 ppm): 15 chemical-shift based assignments, quality = 0.909, support = 5.12, residual support = 74.6: HG3 MET 46 - HN SER 45 5.20 +/- 0.49 93.700% * 96.8421% (0.91 5.12 74.57) = 99.983% kept HB3 LYS+ 34 - HN SER 45 11.36 +/- 0.64 1.038% * 0.3713% (0.89 0.02 0.02) = 0.004% HG3 GLU- 60 - HN SER 45 12.82 +/- 2.26 0.770% * 0.3656% (0.88 0.02 0.02) = 0.003% HB ILE 9 - HN SER 45 12.35 +/- 1.23 0.731% * 0.3398% (0.82 0.02 0.02) = 0.003% QB LYS+ 99 - HN SER 45 17.03 +/- 5.14 0.566% * 0.2602% (0.63 0.02 0.02) = 0.002% QG MET 96 - HN SER 45 14.42 +/- 4.83 1.008% * 0.1169% (0.28 0.02 0.02) = 0.001% QB MET 18 - HN SER 45 12.82 +/- 1.09 0.529% * 0.1993% (0.48 0.02 0.02) = 0.001% HB VAL 97 - HN SER 45 16.63 +/- 5.36 0.586% * 0.1422% (0.34 0.02 0.02) = 0.001% HB ILE 79 - HN SER 45 13.90 +/- 0.58 0.298% * 0.2602% (0.63 0.02 0.02) = 0.001% HB3 MET 26 - HN SER 45 15.01 +/- 0.58 0.182% * 0.1993% (0.48 0.02 0.02) = 0.000% QG MET 102 - HN SER 45 22.04 +/- 5.39 0.091% * 0.3034% (0.73 0.02 0.02) = 0.000% HG3 GLN 49 - HN SER 45 13.35 +/- 1.39 0.390% * 0.0663% (0.16 0.02 0.02) = 0.000% HB2 GLU- 19 - HN SER 45 19.66 +/- 0.97 0.038% * 0.2451% (0.59 0.02 0.02) = 0.000% HG2 PRO 17 - HN SER 45 17.91 +/- 1.49 0.073% * 0.0585% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HN SER 45 53.10 +/- 9.41 0.000% * 0.2298% (0.55 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 1 structures by 0.46 A, kept. Peak 1009 (5.10, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 5.86, residual support = 74.6: HA MET 46 - HN SER 45 4.36 +/- 0.12 98.803% * 99.8001% (0.70 5.86 74.57) = 99.998% kept HA THR 11 - HN SER 45 10.34 +/- 1.61 1.197% * 0.1999% (0.41 0.02 0.02) = 0.002% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1010 (8.90, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.818, support = 5.97, residual support = 22.1: HN VAL 43 - HN SER 45 4.40 +/- 0.11 99.975% * 99.8727% (0.82 5.97 22.14) = 100.000% kept HN LEU 7 - HN SER 45 17.59 +/- 0.63 0.025% * 0.1273% (0.31 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.40, 7.78, 115.55 ppm): 10 chemical-shift based assignments, quality = 0.697, support = 3.93, residual support = 5.86: HB THR 42 - HN SER 45 4.16 +/- 0.50 99.344% * 96.4614% (0.70 3.93 5.86) = 99.997% kept HA ASP- 30 - HN SER 45 10.45 +/- 0.70 0.591% * 0.4154% (0.59 0.02 0.02) = 0.003% HA1 GLY 59 - HN SER 45 16.86 +/- 1.76 0.038% * 0.6294% (0.89 0.02 0.02) = 0.000% HA GLN 56 - HN SER 45 21.81 +/- 0.66 0.006% * 0.6365% (0.90 0.02 0.02) = 0.000% HA ASP- 70 - HN SER 45 22.06 +/- 0.90 0.006% * 0.4663% (0.66 0.02 0.02) = 0.000% HA LYS+ 58 - HN SER 45 20.21 +/- 0.96 0.010% * 0.1601% (0.23 0.02 0.02) = 0.000% HA SER 103 - HN SER 45 26.11 +/- 5.31 0.004% * 0.3126% (0.44 0.02 0.02) = 0.000% HA TYR 107 - HN SER 45 36.20 +/- 6.59 0.001% * 0.2879% (0.41 0.02 0.02) = 0.000% HA SER 113 - HN SER 45 50.44 +/- 9.26 0.000% * 0.3895% (0.55 0.02 0.02) = 0.000% HA ARG+ 110 - HN SER 45 43.48 +/- 8.04 0.000% * 0.2410% (0.34 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.10 A, kept. Peak 1012 (4.78, 7.78, 115.55 ppm): 1 chemical-shift based assignment, quality = 0.281, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 45 13.33 +/- 0.30 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.32 A violated in 20 structures by 8.01 A, eliminated. Peak unassigned. Peak 1013 (4.77, 8.23, 115.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1014 (4.36, 8.23, 115.00 ppm): 10 chemical-shift based assignments, quality = 0.365, support = 1.0, residual support = 1.0: O HA ARG+ 110 - HN THR 111 2.35 +/- 0.11 99.999% * 97.8681% (0.36 10.0 1.00 1.00) = 100.000% kept HA LYS+ 58 - HN THR 111 52.96 +/-13.93 0.001% * 0.2696% (0.50 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN THR 111 52.42 +/-12.17 0.000% * 0.0735% (0.14 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN THR 111 50.18 +/-11.05 0.000% * 0.4595% (0.86 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN THR 111 51.93 +/-12.31 0.000% * 0.1187% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 111 49.58 +/-10.76 0.000% * 0.1470% (0.27 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN THR 111 47.79 +/-10.08 0.000% * 0.3639% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN THR 111 50.74 +/-11.88 0.000% * 0.4270% (0.80 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN THR 111 46.43 +/- 8.94 0.000% * 0.1787% (0.33 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN THR 111 45.80 +/- 9.12 0.000% * 0.0942% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1015 (8.23, 8.23, 115.00 ppm): 1 diagonal assignment: HN THR 111 - HN THR 111 (0.89) kept Peak 1016 (1.57, 8.69, 114.78 ppm): 12 chemical-shift based assignments, quality = 0.214, support = 4.87, residual support = 59.1: QD LYS+ 66 - HN SER 67 4.07 +/- 0.44 76.732% * 18.1337% (0.09 5.81 79.09) = 58.052% kept QD LYS+ 69 - HN SER 67 5.85 +/- 0.96 15.312% * 53.6637% (0.43 3.47 31.48) = 34.282% kept HB3 LYS+ 69 - HN SER 67 6.44 +/- 0.61 6.938% * 26.4605% (0.19 3.96 31.48) = 7.660% kept QD LYS+ 58 - HN SER 67 12.17 +/- 1.91 0.250% * 0.2723% (0.38 0.02 0.02) = 0.003% HG LEU 61 - HN SER 67 11.01 +/- 1.91 0.572% * 0.0991% (0.14 0.02 0.02) = 0.002% HG3 LYS+ 34 - HN SER 67 14.78 +/- 1.08 0.044% * 0.3289% (0.46 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN SER 67 13.83 +/- 1.60 0.068% * 0.1811% (0.25 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN SER 67 16.00 +/- 1.31 0.027% * 0.2588% (0.36 0.02 0.02) = 0.000% HB2 LEU 57 - HN SER 67 17.00 +/- 2.16 0.022% * 0.2017% (0.28 0.02 0.02) = 0.000% HB3 GLN 49 - HN SER 67 16.32 +/- 1.21 0.024% * 0.0705% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN SER 67 18.37 +/- 1.13 0.011% * 0.0991% (0.14 0.02 0.02) = 0.000% QB ARG+ 115 - HN SER 67 55.29 +/-10.13 0.000% * 0.2305% (0.32 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1017 (1.78, 8.69, 114.78 ppm): 7 chemical-shift based assignments, quality = 0.461, support = 6.75, residual support = 73.6: HB3 LYS+ 66 - HN SER 67 3.52 +/- 0.85 49.680% * 88.3642% (0.50 7.19 79.09) = 89.058% kept QD1 LEU 71 - HN SER 67 3.54 +/- 1.08 49.806% * 10.8269% (0.14 3.16 28.78) = 10.940% kept QB GLU- 3 - HN SER 67 9.21 +/- 1.04 0.347% * 0.2136% (0.43 0.02 0.02) = 0.002% HB2 LEU 61 - HN SER 67 10.74 +/- 1.56 0.155% * 0.2329% (0.47 0.02 0.02) = 0.001% HD2 LYS+ 20 - HN SER 67 18.93 +/- 1.07 0.003% * 0.2462% (0.50 0.02 0.02) = 0.000% QB ARG+ 78 - HN SER 67 15.79 +/- 0.84 0.008% * 0.0548% (0.11 0.02 0.02) = 0.000% QB LYS+ 109 - HN SER 67 40.14 +/- 9.58 0.000% * 0.0614% (0.13 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 1018 (2.63, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.497, support = 3.02, residual support = 49.7: HB3 ASP- 70 - HN SER 67 3.32 +/- 0.59 99.688% * 97.6401% (0.50 3.02 49.74) = 99.999% kept QB ASN 29 - HN SER 67 9.56 +/- 0.55 0.265% * 0.1815% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN SER 67 13.99 +/- 0.87 0.034% * 0.6528% (0.50 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 67 16.84 +/- 0.44 0.009% * 0.1453% (0.11 0.02 0.02) = 0.000% QB MET 102 - HN SER 67 26.85 +/- 6.41 0.001% * 0.6513% (0.50 0.02 0.02) = 0.000% QE LYS+ 99 - HN SER 67 23.62 +/- 7.03 0.003% * 0.1628% (0.13 0.02 0.02) = 0.000% QB ASP- 105 - HN SER 67 32.31 +/- 6.58 0.000% * 0.3434% (0.26 0.02 0.02) = 0.000% QB ASP- 112 - HN SER 67 48.00 +/-10.00 0.000% * 0.2227% (0.17 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.88, 8.69, 114.78 ppm): 10 chemical-shift based assignments, quality = 0.475, support = 5.98, residual support = 48.1: O HB3 SER 67 - HN SER 67 2.72 +/- 0.44 96.356% * 75.6984% (0.47 10.0 5.98 48.24) = 98.906% kept HA LEU 68 - HN SER 67 5.35 +/- 0.39 3.381% * 23.8667% (0.50 1.0 6.02 38.11) = 1.094% kept QB SER 95 - HN SER 67 19.34 +/- 8.82 0.049% * 0.0518% (0.32 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 67 8.03 +/- 0.55 0.206% * 0.0123% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 67 15.09 +/- 0.65 0.005% * 0.0581% (0.36 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN SER 67 20.48 +/- 1.19 0.001% * 0.0793% (0.50 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN SER 67 21.49 +/- 0.94 0.001% * 0.0518% (0.32 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN SER 67 22.39 +/- 0.93 0.000% * 0.0581% (0.36 1.0 0.02 0.02) = 0.000% HB THR 41 - HN SER 67 23.35 +/- 0.93 0.000% * 0.0518% (0.32 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 67 43.90 +/- 9.40 0.000% * 0.0718% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1020 (4.34, 8.69, 114.78 ppm): 9 chemical-shift based assignments, quality = 0.472, support = 6.4, residual support = 75.2: O HA LYS+ 66 - HN SER 67 2.73 +/- 0.52 77.490% * 58.9726% (0.50 10.0 6.51 79.09) = 88.900% kept O HB2 SER 67 - HN SER 67 3.58 +/- 0.27 16.585% * 31.3038% (0.26 10.0 5.71 48.24) = 10.100% kept HA ALA 65 - HN SER 67 5.60 +/- 1.10 5.400% * 9.5133% (0.40 1.0 3.99 0.63) = 0.999% kept HA LYS+ 69 - HN SER 67 6.70 +/- 0.29 0.455% * 0.0574% (0.48 1.0 0.02 31.48) = 0.001% HA ASN 29 - HN SER 67 10.53 +/- 0.60 0.034% * 0.0595% (0.50 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN SER 67 13.53 +/- 0.52 0.007% * 0.0361% (0.30 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN SER 67 11.17 +/- 0.44 0.020% * 0.0104% (0.09 1.0 0.02 0.02) = 0.000% HA SER 95 - HN SER 67 22.00 +/- 9.25 0.008% * 0.0245% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN SER 67 21.16 +/- 1.29 0.000% * 0.0223% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1021 (5.30, 8.69, 114.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1022 (8.26, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.491, support = 9.74, residual support = 49.7: T HN ASP- 70 - HN SER 67 3.45 +/- 0.45 99.983% * 99.7802% (0.49 10.00 9.74 49.74) = 100.000% kept HN ASP- 52 - HN SER 67 17.11 +/- 1.16 0.012% * 0.0456% (0.22 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN SER 67 20.58 +/- 1.55 0.004% * 0.0382% (0.19 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN SER 67 25.44 +/- 2.32 0.001% * 0.0850% (0.42 1.00 0.02 0.02) = 0.000% HN SER 103 - HN SER 67 31.58 +/- 7.14 0.000% * 0.0283% (0.14 1.00 0.02 0.02) = 0.000% HN THR 111 - HN SER 67 50.06 +/-11.03 0.000% * 0.0227% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1023 (8.68, 8.69, 114.78 ppm): 1 diagonal assignment: HN SER 67 - HN SER 67 (0.46) kept Peak 1024 (4.67, 8.69, 114.78 ppm): 7 chemical-shift based assignments, quality = 0.304, support = 5.71, residual support = 48.2: O HA SER 67 - HN SER 67 2.85 +/- 0.05 96.466% * 99.5129% (0.30 10.0 5.71 48.24) = 99.996% kept HA SER 27 - HN SER 67 5.17 +/- 0.51 3.310% * 0.1127% (0.34 1.0 0.02 0.02) = 0.004% HA LEU 61 - HN SER 67 9.94 +/- 1.81 0.108% * 0.0995% (0.30 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN SER 67 9.33 +/- 1.13 0.111% * 0.0253% (0.08 1.0 0.02 0.02) = 0.000% HA ARG+ 47 - HN SER 67 15.33 +/- 1.27 0.005% * 0.0616% (0.19 1.0 0.02 0.02) = 0.000% HA MET 18 - HN SER 67 21.83 +/- 0.88 0.000% * 0.1515% (0.46 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN SER 67 24.70 +/- 2.10 0.000% * 0.0365% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1025 (7.38, 8.69, 114.78 ppm): 2 chemical-shift based assignments, quality = 0.5, support = 7.09, residual support = 79.1: HN LYS+ 66 - HN SER 67 4.10 +/- 0.59 99.997% * 99.9564% (0.50 7.09 79.09) = 100.000% kept QE PHE 16 - HN SER 67 23.89 +/- 0.82 0.003% * 0.0436% (0.08 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.41, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.464, support = 6.38, residual support = 74.1: HG3 LYS+ 66 - HN SER 67 2.91 +/- 0.87 87.181% * 67.8255% (0.46 6.61 79.09) = 93.652% kept QB ALA 65 - HN SER 67 5.24 +/- 0.94 12.747% * 31.4404% (0.48 2.93 0.63) = 6.347% kept HB2 ARG+ 74 - HN SER 67 11.86 +/- 1.10 0.041% * 0.1169% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN SER 67 13.83 +/- 1.60 0.014% * 0.2107% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN SER 67 14.65 +/- 1.42 0.009% * 0.1780% (0.40 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 16.01 +/- 1.39 0.006% * 0.0369% (0.08 0.02 0.02) = 0.000% QB ALA 13 - HN SER 67 20.12 +/- 0.88 0.001% * 0.1527% (0.34 0.02 0.02) = 0.000% QG LYS+ 119 - HN SER 67 65.11 +/-11.23 0.000% * 0.0389% (0.09 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1027 (2.92, 8.69, 114.78 ppm): 12 chemical-shift based assignments, quality = 0.45, support = 7.78, residual support = 49.4: HB2 ASP- 70 - HN SER 67 2.97 +/- 0.65 95.028% * 84.3337% (0.45 7.83 49.74) = 99.283% kept HB2 ASP- 63 - HN SER 67 6.99 +/- 1.61 4.000% * 14.4371% (0.45 1.34 0.02) = 0.716% kept HB2 ASP- 30 - HN SER 67 9.19 +/- 0.87 0.221% * 0.2155% (0.45 0.02 0.02) = 0.001% HG2 MET 26 - HN SER 67 9.08 +/- 1.21 0.595% * 0.0421% (0.09 0.02 7.99) = 0.000% HD3 ARG+ 74 - HN SER 67 11.05 +/- 1.53 0.090% * 0.1554% (0.32 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN SER 67 14.04 +/- 1.80 0.030% * 0.1360% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN SER 67 14.34 +/- 1.35 0.013% * 0.1360% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN SER 67 13.67 +/- 1.00 0.017% * 0.0742% (0.15 0.02 0.02) = 0.000% HB2 PHE 51 - HN SER 67 18.18 +/- 1.30 0.004% * 0.0820% (0.17 0.02 0.02) = 0.000% HB2 ASP- 54 - HN SER 67 22.43 +/- 2.21 0.002% * 0.0820% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HN SER 67 27.08 +/- 1.40 0.000% * 0.2319% (0.48 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 67 42.17 +/- 9.26 0.000% * 0.0742% (0.15 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1028 (8.53, 8.69, 114.78 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 0.02, residual support = 0.02: HN TYR 22 - HN SER 67 12.85 +/- 0.46 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 4.72 A violated in 20 structures by 8.13 A, eliminated. Peak unassigned. Peak 1029 (1.92, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.353, support = 6.66, residual support = 73.7: HB2 LYS+ 66 - HN SER 67 3.96 +/- 0.59 80.526% * 66.1643% (0.36 6.89 79.09) = 89.295% kept HB2 LEU 71 - HN SER 67 5.44 +/- 0.91 19.352% * 33.0056% (0.26 4.74 28.78) = 10.705% kept HB3 LYS+ 33 - HN SER 67 13.09 +/- 0.50 0.074% * 0.1288% (0.24 0.02 0.02) = 0.000% QB GLU- 94 - HN SER 67 19.84 +/- 6.59 0.034% * 0.2210% (0.42 0.02 0.02) = 0.000% HB3 GLN 56 - HN SER 67 19.34 +/- 2.08 0.009% * 0.2593% (0.49 0.02 0.02) = 0.000% HB3 GLU- 19 - HN SER 67 20.77 +/- 0.97 0.005% * 0.2210% (0.42 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 1030 (8.44, 8.69, 114.78 ppm): 5 chemical-shift based assignments, quality = 0.435, support = 9.3, residual support = 31.5: T HN LYS+ 69 - HN SER 67 4.42 +/- 0.20 99.910% * 99.7805% (0.43 10.00 9.30 31.48) = 100.000% kept HN SER 95 - HN SER 67 22.06 +/- 8.34 0.079% * 0.0320% (0.14 1.00 0.02 0.02) = 0.000% HN ASP- 15 - HN SER 67 26.98 +/- 0.88 0.002% * 0.1088% (0.47 1.00 0.02 0.02) = 0.000% HN ALA 13 - HN SER 67 23.05 +/- 1.13 0.005% * 0.0355% (0.15 1.00 0.02 0.02) = 0.000% HN GLU- 89 - HN SER 67 25.22 +/- 2.35 0.004% * 0.0432% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.34, 7.96, 114.55 ppm): 5 chemical-shift based assignments, quality = 0.5, support = 5.19, residual support = 165.8: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 99.546% * 99.6790% (0.50 10.0 5.19 165.81) = 100.000% kept HN THR 14 - HD21 ASN 12 4.88 +/- 1.04 0.437% * 0.0236% (0.12 1.0 0.02 14.33) = 0.000% HN THR 41 - HD21 ASN 12 9.95 +/- 1.97 0.013% * 0.0867% (0.43 1.0 0.02 0.02) = 0.000% QE PHE 16 - HD21 ASN 12 11.11 +/- 1.75 0.003% * 0.0956% (0.48 1.0 0.02 0.02) = 0.000% HN VAL 38 - HD21 ASN 12 12.12 +/- 1.92 0.002% * 0.1152% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1032 (7.98, 7.96, 114.55 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.54) kept Peak 1033 (3.09, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 5.29, residual support = 165.8: O HB2 ASN 12 - HD21 ASN 12 3.49 +/- 0.37 99.207% * 99.8120% (0.31 10.0 5.29 165.81) = 100.000% kept HD2 ARG+ 47 - HD21 ASN 12 9.08 +/- 1.32 0.582% * 0.0586% (0.18 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD21 ASN 12 13.05 +/- 2.99 0.204% * 0.0647% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 73 - HD21 ASN 12 18.03 +/- 1.48 0.006% * 0.0647% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.82, 7.96, 114.55 ppm): 1 chemical-shift based assignment, quality = 0.537, support = 5.29, residual support = 165.8: O HB3 ASN 12 - HD21 ASN 12 2.68 +/- 0.55 100.000% *100.0000% (0.54 10.0 5.29 165.81) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1037 (0.66, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.135, support = 5.52, residual support = 38.9: QG2 THR 10 - HD21 ASN 12 4.21 +/- 0.92 95.830% * 96.4699% (0.14 5.53 38.97) = 99.931% kept QD1 ILE 48 - HD21 ASN 12 8.13 +/- 1.30 3.784% * 1.5273% (0.59 0.02 0.02) = 0.062% QD1 LEU 31 - HD21 ASN 12 11.58 +/- 1.62 0.367% * 1.5273% (0.59 0.02 0.02) = 0.006% QG1 VAL 4 - HD21 ASN 12 18.44 +/- 1.52 0.019% * 0.4756% (0.18 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.09 A, kept. Peak 1038 (7.95, 7.34, 114.66 ppm): 2 chemical-shift based assignments, quality = 0.252, support = 5.19, residual support = 165.8: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 100.000% * 99.8021% (0.25 10.0 10.00 5.19 165.81) = 100.000% kept HN TRP 117 - HD22 ASN 12 61.33 +/-14.84 0.000% * 0.1979% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1039 (3.08, 7.34, 114.66 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 4.23, residual support = 165.8: O HB2 ASN 12 - HD22 ASN 12 3.93 +/- 0.44 98.665% * 99.7839% (0.46 10.0 4.23 165.81) = 99.999% kept HD2 ARG+ 47 - HD22 ASN 12 9.15 +/- 1.31 1.147% * 0.0764% (0.36 1.0 0.02 0.02) = 0.001% HB2 PHE 91 - HD22 ASN 12 13.03 +/- 2.93 0.165% * 0.0808% (0.38 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HD22 ASN 12 19.22 +/- 2.74 0.023% * 0.0418% (0.19 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD22 ASN 12 38.41 +/- 9.80 0.001% * 0.0172% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1040 (0.68, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.276, support = 6.18, residual support = 56.9: QG1 VAL 82 - HD22 ASN 12 4.55 +/- 0.93 52.963% * 73.6808% (0.31 6.53 62.08) = 77.437% kept QG2 THR 10 - HD22 ASN 12 4.86 +/- 1.11 43.981% * 25.8470% (0.14 4.99 38.97) = 22.558% kept QD1 ILE 48 - HD22 ASN 12 8.53 +/- 1.73 2.428% * 0.0651% (0.09 0.02 0.02) = 0.003% QD1 LEU 31 - HD22 ASN 12 12.00 +/- 2.01 0.224% * 0.1034% (0.14 0.02 0.02) = 0.000% QD1 LEU 57 - HD22 ASN 12 12.20 +/- 2.31 0.174% * 0.0736% (0.10 0.02 0.02) = 0.000% QD1 ILE 79 - HD22 ASN 12 11.85 +/- 1.70 0.174% * 0.0736% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HD22 ASN 12 14.63 +/- 1.71 0.050% * 0.0828% (0.12 0.02 0.02) = 0.000% QG2 VAL 4 - HD22 ASN 12 21.34 +/- 1.83 0.005% * 0.0736% (0.10 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.04 A, kept. Peak 1041 (2.82, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 4.23, residual support = 165.8: O HB3 ASN 12 - HD22 ASN 12 3.49 +/- 0.40 100.000% *100.0000% (0.50 10.0 4.23 165.81) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1042 (7.34, 7.34, 114.66 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.29) kept Peak 1043 (2.44, 7.34, 114.66 ppm): 3 chemical-shift based assignments, quality = 0.465, support = 3.78, residual support = 34.7: HB3 ASP- 83 - HD22 ASN 12 4.97 +/- 1.61 97.185% * 99.5527% (0.46 3.78 34.67) = 99.997% kept HB3 ASP- 90 - HD22 ASN 12 12.23 +/- 3.16 2.746% * 0.0907% (0.08 0.02 0.02) = 0.003% HG3 MET 26 - HD22 ASN 12 19.97 +/- 2.66 0.069% * 0.3566% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.48 A, kept. Peak 1044 (4.80, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 12 12.03 +/- 1.71 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.53 A, eliminated. Peak unassigned. Peak 1045 (4.27, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.492, support = 0.02, residual support = 0.02: HA LEU 35 - HD22 ASN 12 12.32 +/- 2.42 63.698% * 22.2553% (0.52 0.02 0.02) = 73.699% kept HB THR 62 - HD22 ASN 12 16.61 +/- 3.29 17.283% * 21.4779% (0.50 0.02 0.02) = 19.298% kept HA GLU- 94 - HD22 ASN 12 18.19 +/- 3.22 10.440% * 5.5494% (0.13 0.02 0.02) = 3.012% kept HA LEU 71 - HD22 ASN 12 20.72 +/- 2.45 3.339% * 13.4985% (0.31 0.02 0.02) = 2.343% kept HB2 SER 27 - HD22 ASN 12 20.60 +/- 2.54 2.987% * 5.5494% (0.13 0.02 0.02) = 0.862% kept HA MET 26 - HD22 ASN 12 22.13 +/- 2.54 1.881% * 5.5494% (0.13 0.02 0.02) = 0.543% kept HA LYS+ 109 - HD22 ASN 12 43.04 +/-10.85 0.227% * 10.8328% (0.25 0.02 0.02) = 0.128% HA THR 111 - HD22 ASN 12 47.92 +/-11.91 0.145% * 15.2873% (0.36 0.02 0.02) = 0.115% Distance limit 5.50 A violated in 19 structures by 5.78 A, eliminated. Peak unassigned. Peak 1047 (0.85, 7.34, 114.66 ppm): 13 chemical-shift based assignments, quality = 0.382, support = 4.82, residual support = 37.4: QG2 THR 10 - HD22 ASN 12 4.86 +/- 1.11 54.755% * 75.1136% (0.39 4.99 38.97) = 95.889% kept QG2 VAL 84 - HD22 ASN 12 6.85 +/- 0.99 12.006% * 9.9209% (0.27 0.93 0.02) = 2.777% kept QG1 VAL 84 - HD22 ASN 12 8.00 +/- 1.36 3.948% * 12.2063% (0.43 0.72 0.02) = 1.124% kept QG2 VAL 39 - HD22 ASN 12 6.14 +/- 1.97 24.093% * 0.3091% (0.40 0.02 0.11) = 0.174% QG2 ILE 9 - HD22 ASN 12 8.72 +/- 1.64 2.923% * 0.3238% (0.42 0.02 0.02) = 0.022% QD1 ILE 9 - HD22 ASN 12 10.85 +/- 1.80 0.699% * 0.3627% (0.46 0.02 0.02) = 0.006% QG2 ILE 79 - HD22 ASN 12 9.84 +/- 1.56 1.144% * 0.1969% (0.25 0.02 0.02) = 0.005% QD2 LEU 37 - HD22 ASN 12 13.14 +/- 2.25 0.137% * 0.4008% (0.51 0.02 0.02) = 0.001% QD1 LEU 50 - HD22 ASN 12 14.89 +/- 1.59 0.110% * 0.3238% (0.42 0.02 0.02) = 0.001% QD1 LEU 7 - HD22 ASN 12 14.32 +/- 1.60 0.111% * 0.2290% (0.29 0.02 0.02) = 0.001% QD1 LEU 68 - HD22 ASN 12 15.81 +/- 1.95 0.058% * 0.4044% (0.52 0.02 0.02) = 0.001% HG LEU 71 - HD22 ASN 12 19.90 +/- 2.53 0.016% * 0.1380% (0.18 0.02 0.02) = 0.000% QG1 VAL 114 - HD22 ASN 12 45.43 +/-11.07 0.000% * 0.0708% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1049 (3.91, 7.34, 114.66 ppm): 6 chemical-shift based assignments, quality = 0.306, support = 0.0198, residual support = 0.0198: QA GLY 86 - HD22 ASN 12 7.12 +/- 1.37 90.429% * 14.7050% (0.31 0.02 0.02) = 92.989% kept HA VAL 38 - HD22 ASN 12 13.55 +/- 2.46 4.387% * 9.9672% (0.21 0.02 0.02) = 3.058% kept HA LYS+ 33 - HD22 ASN 12 13.51 +/- 2.24 4.217% * 8.2700% (0.18 0.02 0.02) = 2.439% kept HB3 SER 27 - HD22 ASN 12 19.74 +/- 2.50 0.391% * 22.9343% (0.49 0.02 0.02) = 0.627% kept HD3 PRO 23 - HD22 ASN 12 20.58 +/- 2.41 0.309% * 21.7431% (0.46 0.02 0.02) = 0.470% HA2 GLY 76 - HD22 ASN 12 22.20 +/- 1.66 0.266% * 22.3804% (0.48 0.02 0.02) = 0.417% Distance limit 5.50 A violated in 14 structures by 1.57 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1050 (4.58, 8.10, 114.21 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 2.89, residual support = 11.8: O HA ASP- 105 - HN THR 106 2.38 +/- 0.23 100.000% * 99.8747% (0.74 10.0 2.89 11.85) = 100.000% kept HA ASP- 112 - HN THR 106 19.51 +/- 1.15 0.000% * 0.0999% (0.74 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN THR 106 33.42 +/- 3.66 0.000% * 0.0254% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1051 (8.10, 8.10, 114.21 ppm): 1 diagonal assignment: HN THR 106 - HN THR 106 (0.74) kept Peak 1052 (4.78, 8.10, 114.21 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 106 38.12 +/- 8.52 100.000% *100.0000% (0.10 0.02 0.02) = 100.000% kept Distance limit 4.11 A violated in 20 structures by 34.01 A, eliminated. Peak unassigned. Peak 1053 (4.08, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.437, support = 2.99, residual support = 18.4: O HB THR 106 - HN THR 106 2.44 +/- 0.29 72.490% * 48.1666% (0.43 10.0 2.88 18.37) = 71.095% kept O HA THR 106 - HN THR 106 2.89 +/- 0.07 27.510% * 51.6017% (0.46 10.0 3.27 18.37) = 28.905% kept HB2 SER 45 - HN THR 106 33.13 +/- 6.62 0.000% * 0.0738% (0.66 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN THR 106 32.44 +/- 8.29 0.000% * 0.0212% (0.19 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 106 38.87 +/- 8.86 0.000% * 0.0851% (0.76 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 106 41.67 +/- 5.33 0.000% * 0.0516% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.01, 8.10, 114.21 ppm): 5 chemical-shift based assignments, quality = 0.73, support = 3.03, residual support = 18.4: QG2 THR 106 - HN THR 106 3.73 +/- 0.12 99.995% * 97.6356% (0.73 3.03 18.37) = 100.000% kept QG1 VAL 38 - HN THR 106 28.45 +/- 6.91 0.002% * 0.5576% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 106 29.28 +/- 6.96 0.001% * 0.6676% (0.76 0.02 0.02) = 0.000% QG1 VAL 43 - HN THR 106 28.05 +/- 5.49 0.001% * 0.4848% (0.55 0.02 0.02) = 0.000% QG2 THR 62 - HN THR 106 32.04 +/- 5.21 0.001% * 0.6544% (0.74 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.65, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.742, support = 2.89, residual support = 11.8: QB ASP- 105 - HN THR 106 3.35 +/- 0.50 99.868% * 98.0819% (0.74 2.89 11.85) = 100.000% kept QB MET 102 - HN THR 106 11.18 +/- 0.78 0.119% * 0.2603% (0.28 0.02 0.02) = 0.000% QB ASP- 112 - HN THR 106 17.12 +/- 1.02 0.008% * 0.6874% (0.75 0.02 0.02) = 0.000% HB2 ASP- 75 - HN THR 106 41.67 +/-12.61 0.003% * 0.4487% (0.49 0.02 0.02) = 0.000% HB3 ASP- 70 - HN THR 106 40.23 +/- 8.67 0.001% * 0.2366% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN THR 106 34.05 +/- 5.85 0.000% * 0.2851% (0.31 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.34, 8.10, 114.21 ppm): 11 chemical-shift based assignments, quality = 0.73, support = 3.04, residual support = 11.8: T HN ASP- 105 - HN THR 106 3.98 +/- 0.18 96.023% * 97.9482% (0.73 10.00 3.04 11.85) = 99.999% kept HN ASP- 104 - HN THR 106 7.05 +/- 0.51 3.876% * 0.0226% (0.17 1.00 0.02 0.02) = 0.001% T HN GLN 56 - HN THR 106 42.88 +/-12.49 0.061% * 0.4940% (0.37 10.00 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 106 16.35 +/- 1.62 0.025% * 0.0960% (0.72 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 106 18.55 +/- 0.92 0.010% * 0.0960% (0.72 1.00 0.02 0.02) = 0.000% T HN GLU- 3 - HN THR 106 41.18 +/- 9.97 0.000% * 1.0127% (0.75 10.00 0.02 0.02) = 0.000% HN ASN 88 - HN THR 106 34.83 +/- 7.75 0.001% * 0.0979% (0.73 1.00 0.02 0.02) = 0.000% HN ASP- 83 - HN THR 106 34.65 +/- 8.19 0.001% * 0.0960% (0.72 1.00 0.02 0.02) = 0.000% HN THR 11 - HN THR 106 35.20 +/- 8.86 0.001% * 0.0737% (0.55 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN THR 106 33.13 +/- 7.81 0.001% * 0.0282% (0.21 1.00 0.02 0.02) = 0.000% HN LEU 28 - HN THR 106 36.35 +/- 6.89 0.000% * 0.0346% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1061 (6.86, 6.87, 113.96 ppm): 1 diagonal assignment: HE22 GLN 56 - HE22 GLN 56 (0.98) kept Peak 1062 (2.09, 6.87, 113.96 ppm): 7 chemical-shift based assignments, quality = 0.987, support = 4.43, residual support = 234.1: O HG3 GLN 56 - HE22 GLN 56 3.60 +/- 0.29 68.855% * 96.3968% (1.00 10.0 4.42 234.10) = 98.430% kept HB2 GLN 56 - HE22 GLN 56 4.25 +/- 0.57 31.140% * 3.3989% (0.15 1.0 4.57 234.10) = 1.570% kept HB2 LEU 28 - HE22 GLN 56 21.35 +/- 1.87 0.002% * 0.0945% (0.98 1.0 0.02 0.02) = 0.000% HB VAL 43 - HE22 GLN 56 24.62 +/- 1.36 0.001% * 0.0546% (0.57 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 56 21.92 +/- 1.41 0.001% * 0.0169% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE22 GLN 56 26.80 +/- 1.41 0.000% * 0.0215% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 56 26.16 +/- 1.52 0.001% * 0.0169% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1063 (7.59, 6.87, 113.96 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.62, residual support = 234.1: O T HE21 GLN 56 - HE22 GLN 56 1.73 +/- 0.00 100.000% * 99.8478% (0.92 10.0 10.00 3.62 234.10) = 100.000% kept HN TYR 77 - HE22 GLN 56 14.84 +/- 1.77 0.000% * 0.0656% (0.61 1.0 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HE22 GLN 56 17.42 +/- 1.93 0.000% * 0.0866% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.09, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 5.77, residual support = 234.1: O HG3 GLN 56 - HE21 GLN 56 2.64 +/- 0.40 73.803% * 95.5688% (0.88 10.0 5.77 234.10) = 98.454% kept HB2 GLN 56 - HE21 GLN 56 3.50 +/- 0.71 26.195% * 4.2287% (0.14 1.0 5.74 234.10) = 1.546% kept HB2 LEU 28 - HE21 GLN 56 20.72 +/- 1.86 0.001% * 0.0937% (0.86 1.0 0.02 0.02) = 0.000% HB VAL 43 - HE21 GLN 56 23.77 +/- 1.43 0.000% * 0.0541% (0.50 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 56 21.16 +/- 1.43 0.000% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE21 GLN 56 25.96 +/- 1.16 0.000% * 0.0213% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 56 25.25 +/- 1.42 0.000% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1066 (6.86, 7.59, 114.06 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 3.62, residual support = 234.1: O HE22 GLN 56 - HE21 GLN 56 1.73 +/- 0.00 99.989% * 99.9611% (0.85 10.0 3.62 234.10) = 100.000% kept QE TYR 77 - HE21 GLN 56 8.81 +/- 1.47 0.011% * 0.0389% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.31, 7.59, 114.06 ppm): 1 chemical-shift based assignment, quality = 0.873, support = 5.87, residual support = 234.1: O HG2 GLN 56 - HE21 GLN 56 3.42 +/- 0.36 100.000% *100.0000% (0.87 10.0 5.87 234.10) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1068 (7.59, 7.59, 114.06 ppm): 1 diagonal assignment: HE21 GLN 56 - HE21 GLN 56 (0.83) kept Peak 1069 (1.93, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.736, support = 5.64, residual support = 234.1: HB3 GLN 56 - HE21 GLN 56 2.68 +/- 0.94 99.920% * 98.6310% (0.74 5.64 234.10) = 100.000% kept QB GLU- 94 - HE21 GLN 56 23.82 +/- 5.51 0.068% * 0.2539% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HE21 GLN 56 15.87 +/- 1.87 0.006% * 0.3199% (0.67 0.02 0.02) = 0.000% HB3 GLU- 19 - HE21 GLN 56 21.37 +/- 2.63 0.003% * 0.4104% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE21 GLN 56 20.37 +/- 2.36 0.002% * 0.2038% (0.43 0.02 0.02) = 0.000% HB2 MET 46 - HE21 GLN 56 20.95 +/- 0.89 0.002% * 0.0646% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE21 GLN 56 26.10 +/- 1.26 0.000% * 0.1164% (0.24 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.40, 7.59, 114.06 ppm): 10 chemical-shift based assignments, quality = 0.864, support = 6.3, residual support = 234.1: HA GLN 56 - HE21 GLN 56 4.48 +/- 0.51 86.898% * 98.3274% (0.86 6.31 234.10) = 99.985% kept HA LYS+ 58 - HE21 GLN 56 7.10 +/- 1.32 12.431% * 0.0885% (0.24 0.02 1.16) = 0.013% HA1 GLY 59 - HE21 GLN 56 11.23 +/- 1.40 0.570% * 0.3070% (0.85 0.02 0.02) = 0.002% HA ASP- 70 - HE21 GLN 56 17.85 +/- 2.71 0.039% * 0.2431% (0.67 0.02 0.02) = 0.000% HA ARG+ 110 - HE21 GLN 56 54.13 +/-15.26 0.022% * 0.1308% (0.36 0.02 0.02) = 0.000% HA SER 103 - HE21 GLN 56 39.46 +/- 9.49 0.018% * 0.1426% (0.40 0.02 0.02) = 0.000% HA TYR 107 - HE21 GLN 56 47.83 +/-13.03 0.019% * 0.1308% (0.36 0.02 0.02) = 0.000% HA ASP- 30 - HE21 GLN 56 26.15 +/- 1.35 0.002% * 0.2185% (0.61 0.02 0.02) = 0.000% HB THR 42 - HE21 GLN 56 28.75 +/- 0.82 0.001% * 0.2310% (0.64 0.02 0.02) = 0.000% HA SER 113 - HE21 GLN 56 61.47 +/-15.96 0.001% * 0.1801% (0.50 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.03 A, kept. Peak 1071 (2.91, 7.59, 114.06 ppm): 8 chemical-shift based assignments, quality = 0.85, support = 0.75, residual support = 6.17: HB2 ASP- 54 - HE21 GLN 56 4.23 +/- 0.75 99.861% * 87.7052% (0.85 0.75 6.17) = 99.997% kept HD3 ARG+ 74 - HE21 GLN 56 17.03 +/- 2.32 0.071% * 2.3388% (0.85 0.02 0.02) = 0.002% HB2 ASP- 70 - HE21 GLN 56 19.26 +/- 2.42 0.020% * 1.8521% (0.67 0.02 0.02) = 0.000% HB3 PHE 16 - HE21 GLN 56 22.93 +/- 4.66 0.022% * 1.5677% (0.57 0.02 0.02) = 0.000% HB2 ASP- 63 - HE21 GLN 56 19.53 +/- 2.57 0.018% * 1.8521% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 33 - HE21 GLN 56 25.84 +/- 1.51 0.003% * 2.2925% (0.83 0.02 0.02) = 0.000% HB2 ASP- 30 - HE21 GLN 56 25.37 +/- 1.56 0.003% * 1.8521% (0.67 0.02 0.02) = 0.000% HB3 TYR 100 - HE21 GLN 56 34.24 +/- 6.96 0.002% * 0.5395% (0.20 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1072 (2.46, 7.59, 114.06 ppm): 4 chemical-shift based assignments, quality = 0.736, support = 0.75, residual support = 6.17: HB3 ASP- 54 - HE21 GLN 56 4.55 +/- 0.86 99.957% * 93.7768% (0.74 0.75 6.17) = 99.999% kept QB ASP- 15 - HE21 GLN 56 21.93 +/- 4.24 0.025% * 1.8159% (0.53 0.02 0.02) = 0.000% HB3 ASP- 90 - HE21 GLN 56 25.27 +/- 4.27 0.010% * 2.8321% (0.83 0.02 0.02) = 0.000% HB3 ASP- 83 - HE21 GLN 56 23.91 +/- 1.32 0.008% * 1.5752% (0.46 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1075 (8.82, 8.83, 113.53 ppm): 1 diagonal assignment: HN THR 62 - HN THR 62 (0.77) kept Peak 1076 (7.27, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 5.51, residual support = 28.7: HN ASP- 63 - HN THR 62 2.43 +/- 0.23 99.081% * 99.0150% (0.87 5.51 28.74) = 99.997% kept QE PHE 91 - HN THR 62 12.97 +/- 6.24 0.826% * 0.3179% (0.77 0.02 0.02) = 0.003% HN MET 46 - HN THR 62 10.03 +/- 1.66 0.055% * 0.1507% (0.36 0.02 0.02) = 0.000% HE1 HIS 80 - HN THR 62 14.06 +/- 3.43 0.038% * 0.1507% (0.36 0.02 0.02) = 0.000% QD PHE 16 - HN THR 62 20.34 +/- 1.97 0.000% * 0.3657% (0.88 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.03, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.462, support = 5.51, residual support = 46.7: QG2 THR 62 - HN THR 62 2.87 +/- 0.47 94.197% * 77.7820% (0.46 5.56 47.37) = 98.497% kept QD2 LEU 71 - HN THR 62 5.22 +/- 0.93 5.239% * 21.2935% (0.27 2.59 2.59) = 1.500% kept QG2 THR 10 - HN THR 62 11.16 +/- 2.19 0.441% * 0.5302% (0.88 0.02 0.02) = 0.003% HB3 LEU 50 - HN THR 62 9.49 +/- 1.59 0.113% * 0.1642% (0.27 0.02 0.02) = 0.000% QG1 VAL 38 - HN THR 62 15.24 +/- 1.28 0.009% * 0.0821% (0.14 0.02 0.02) = 0.000% QG2 THR 106 - HN THR 62 33.43 +/- 6.30 0.000% * 0.1480% (0.25 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.66, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 6.93, residual support = 62.5: O HA LEU 61 - HN THR 62 3.18 +/- 0.51 97.724% * 99.6618% (0.84 10.0 6.93 62.52) = 99.998% kept HA ARG+ 47 - HN THR 62 6.85 +/- 1.27 2.019% * 0.0805% (0.67 1.0 0.02 0.02) = 0.002% HA SER 67 - HN THR 62 10.99 +/- 1.12 0.106% * 0.0997% (0.84 1.0 0.02 0.02) = 0.000% HA SER 27 - HN THR 62 10.33 +/- 1.14 0.140% * 0.0325% (0.27 1.0 0.02 0.02) = 0.000% HA PRO 17 - HN THR 62 18.24 +/- 2.41 0.007% * 0.0395% (0.33 1.0 0.02 0.02) = 0.000% HA MET 18 - HN THR 62 20.34 +/- 2.03 0.003% * 0.0596% (0.50 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN THR 62 21.97 +/- 2.68 0.002% * 0.0263% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.08 A, kept. Peak 1079 (0.81, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.796, support = 7.15, residual support = 54.3: QD2 LEU 61 - HN THR 62 3.84 +/- 0.73 53.358% * 78.1111% (0.88 7.78 62.52) = 81.301% kept QD2 LEU 28 - HN THR 62 4.36 +/- 1.72 44.595% * 21.4916% (0.43 4.39 18.47) = 18.696% kept HG LEU 71 - HN THR 62 7.88 +/- 0.86 0.592% * 0.0827% (0.36 0.02 2.59) = 0.001% QG2 ILE 79 - HN THR 62 8.17 +/- 1.64 0.727% * 0.0559% (0.25 0.02 0.02) = 0.001% QG2 THR 10 - HN THR 62 11.16 +/- 2.19 0.194% * 0.1258% (0.55 0.02 0.02) = 0.000% QG2 VAL 84 - HN THR 62 8.35 +/- 1.31 0.457% * 0.0502% (0.22 0.02 0.02) = 0.000% QD2 LEU 7 - HN THR 62 11.93 +/- 1.41 0.076% * 0.0827% (0.36 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1080 (1.24, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 6.95, residual support = 62.5: HB3 LEU 61 - HN THR 62 2.76 +/- 0.90 99.346% * 99.3669% (0.85 6.95 62.52) = 99.999% kept HG LEU 31 - HN THR 62 9.92 +/- 1.70 0.239% * 0.1560% (0.46 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 11.16 +/- 2.19 0.111% * 0.1665% (0.50 0.02 0.02) = 0.000% HG LEU 50 - HN THR 62 11.97 +/- 1.81 0.150% * 0.1011% (0.30 0.02 0.02) = 0.000% QG2 THR 85 - HN THR 62 12.97 +/- 1.55 0.040% * 0.1678% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 62 11.92 +/- 1.18 0.114% * 0.0417% (0.12 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1081 (0.52, 8.83, 113.53 ppm): 1 chemical-shift based assignment, quality = 0.815, support = 5.88, residual support = 18.5: QD1 LEU 28 - HN THR 62 3.08 +/- 1.49 100.000% *100.0000% (0.81 5.88 18.47) = 100.000% kept Distance limit 4.86 A violated in 1 structures by 0.17 A, kept. Peak 1082 (4.49, 8.83, 113.53 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 6.21, residual support = 47.4: O HA THR 62 - HN THR 62 2.27 +/- 0.07 99.868% * 99.5319% (0.88 10.0 6.21 47.37) = 100.000% kept HA ASP- 93 - HN THR 62 16.03 +/- 7.91 0.099% * 0.0524% (0.46 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 62 10.63 +/- 1.76 0.025% * 0.0484% (0.43 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN THR 62 17.60 +/- 5.03 0.003% * 0.0961% (0.85 1.0 0.02 0.02) = 0.000% HA MET 96 - HN THR 62 19.55 +/- 7.94 0.003% * 0.0644% (0.57 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN THR 62 18.60 +/- 2.29 0.001% * 0.0863% (0.77 1.0 0.02 0.02) = 0.000% HB THR 11 - HN THR 62 16.29 +/- 1.52 0.001% * 0.0374% (0.33 1.0 0.02 0.02) = 0.000% HA THR 14 - HN THR 62 20.44 +/- 1.49 0.000% * 0.0831% (0.74 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1083 (4.28, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 5.47, residual support = 47.4: O HB THR 62 - HN THR 62 3.83 +/- 0.27 98.103% * 99.6439% (0.85 10.0 5.47 47.37) = 99.999% kept HA LEU 71 - HN THR 62 8.57 +/- 1.32 1.570% * 0.0319% (0.27 1.0 0.02 2.59) = 0.001% HB2 SER 27 - HN THR 62 10.48 +/- 1.23 0.291% * 0.0543% (0.46 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN THR 62 15.05 +/- 1.66 0.034% * 0.0896% (0.77 1.0 0.02 0.02) = 0.000% HA THR 111 - HN THR 62 49.91 +/-10.47 0.002% * 0.0977% (0.84 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN THR 62 45.05 +/- 8.84 0.001% * 0.0827% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1084 (2.50, 8.83, 113.53 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 3.5, residual support = 28.7: HB3 ASP- 63 - HN THR 62 4.83 +/- 0.51 99.061% * 99.1031% (0.88 3.50 28.74) = 99.997% kept HB3 ASP- 30 - HN THR 62 12.45 +/- 1.34 0.413% * 0.5571% (0.87 0.02 0.02) = 0.002% QB MET 96 - HN THR 62 17.03 +/- 6.85 0.505% * 0.2133% (0.33 0.02 0.02) = 0.001% QB ASP- 15 - HN THR 62 20.99 +/- 2.03 0.020% * 0.1265% (0.20 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.10 A, kept. Peak 1085 (1.79, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.571, support = 6.94, residual support = 62.5: HB2 LEU 61 - HN THR 62 2.79 +/- 0.79 98.574% * 98.7443% (0.57 6.94 62.52) = 99.995% kept HB3 LYS+ 66 - HN THR 62 8.64 +/- 2.24 1.325% * 0.3815% (0.77 0.02 0.02) = 0.005% HB3 MET 46 - HN THR 62 10.77 +/- 1.66 0.095% * 0.0679% (0.14 0.02 0.02) = 0.000% QB GLU- 3 - HN THR 62 17.19 +/- 1.02 0.005% * 0.4389% (0.88 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN THR 62 20.13 +/- 1.81 0.002% * 0.3674% (0.74 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1086 (4.77, 8.83, 113.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (2.91, 8.83, 113.53 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 3.49, residual support = 28.7: HB2 ASP- 63 - HN THR 62 5.32 +/- 0.46 93.911% * 96.5695% (0.79 3.50 28.74) = 99.971% kept HE3 LYS+ 33 - HN THR 62 10.53 +/- 0.95 1.902% * 0.5146% (0.74 0.02 0.02) = 0.011% HB2 ASP- 70 - HN THR 62 11.14 +/- 1.35 1.772% * 0.5526% (0.79 0.02 0.02) = 0.011% HB2 ASP- 30 - HN THR 62 12.09 +/- 1.20 0.776% * 0.5526% (0.79 0.02 0.02) = 0.005% HE2 LYS+ 33 - HN THR 62 11.72 +/- 1.06 0.967% * 0.0834% (0.12 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN THR 62 17.27 +/- 1.87 0.117% * 0.6161% (0.88 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN THR 62 13.48 +/- 1.44 0.494% * 0.0834% (0.12 0.02 0.02) = 0.000% HB2 ASP- 54 - HN THR 62 20.12 +/- 1.59 0.043% * 0.5345% (0.77 0.02 0.02) = 0.000% HB3 PHE 16 - HN THR 62 23.39 +/- 2.49 0.019% * 0.4934% (0.71 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.15 A, kept. Peak 1090 (3.88, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 4.28, residual support = 48.4: O HB THR 41 - HN THR 41 2.85 +/- 0.31 93.568% * 77.4555% (0.66 10.0 4.27 48.49) = 98.513% kept HA VAL 39 - HN THR 41 4.74 +/- 0.48 4.987% * 21.9189% (0.73 1.0 5.13 39.49) = 1.486% kept HA VAL 38 - HN THR 41 6.65 +/- 0.44 0.949% * 0.0604% (0.52 1.0 0.02 0.02) = 0.001% HA LYS+ 33 - HN THR 41 7.70 +/- 0.49 0.401% * 0.0690% (0.59 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN THR 41 9.66 +/- 0.63 0.075% * 0.1067% (0.91 1.0 0.02 1.29) = 0.000% QB SER 95 - HN THR 41 15.80 +/- 4.19 0.018% * 0.0775% (0.66 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN THR 41 19.67 +/- 0.62 0.001% * 0.1067% (0.91 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN THR 41 22.38 +/- 0.88 0.000% * 0.1046% (0.89 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN THR 41 38.09 +/- 8.86 0.000% * 0.1009% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1091 (0.96, 7.33, 113.21 ppm): 5 chemical-shift based assignments, quality = 0.364, support = 4.89, residual support = 42.7: QG2 THR 41 - HN THR 41 3.22 +/- 0.28 88.477% * 35.8778% (0.31 5.13 48.49) = 86.668% kept QG2 VAL 43 - HN THR 41 5.09 +/- 0.49 8.357% * 55.2748% (0.70 3.53 5.28) = 12.611% kept QG2 THR 10 - HN THR 41 6.95 +/- 1.84 3.165% * 8.3335% (0.88 0.42 0.02) = 0.720% kept HG LEU 57 - HN THR 41 21.20 +/- 1.00 0.001% * 0.2653% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 41 25.28 +/- 1.18 0.000% * 0.2487% (0.55 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 1092 (1.88, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.818, support = 5.89, residual support = 39.5: HB VAL 39 - HN THR 41 3.59 +/- 0.62 98.378% * 97.5113% (0.82 5.89 39.49) = 99.998% kept QB LYS+ 32 - HN THR 41 8.73 +/- 0.84 0.891% * 0.1140% (0.28 0.02 0.02) = 0.001% QB GLU- 89 - HN THR 41 14.81 +/- 2.51 0.137% * 0.3085% (0.76 0.02 0.02) = 0.000% QB GLU- 98 - HN THR 41 16.94 +/- 4.71 0.071% * 0.3621% (0.89 0.02 0.02) = 0.000% QB GLU- 101 - HN THR 41 20.11 +/- 5.82 0.098% * 0.2537% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN THR 41 10.37 +/- 0.49 0.281% * 0.0570% (0.14 0.02 0.02) = 0.000% HB VAL 82 - HN THR 41 12.07 +/- 0.84 0.098% * 0.1140% (0.28 0.02 0.02) = 0.000% QB GLU- 60 - HN THR 41 16.71 +/- 2.15 0.015% * 0.3410% (0.84 0.02 0.02) = 0.000% HG3 PRO 17 - HN THR 41 15.79 +/- 1.39 0.026% * 0.1260% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN THR 41 22.88 +/- 1.33 0.002% * 0.2537% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN THR 41 24.42 +/- 0.62 0.001% * 0.3494% (0.86 0.02 0.02) = 0.000% HG3 GLU- 3 - HN THR 41 24.58 +/- 1.71 0.002% * 0.2091% (0.52 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.07 A, kept. Peak 1093 (7.33, 7.33, 113.21 ppm): 1 diagonal assignment: HN THR 41 - HN THR 41 (0.89) kept Peak 1094 (4.53, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.894, support = 4.87, residual support = 48.5: O HA THR 41 - HN THR 41 2.84 +/- 0.19 98.754% * 99.3976% (0.89 10.0 4.87 48.49) = 99.999% kept HB THR 11 - HN THR 41 10.45 +/- 2.82 0.360% * 0.0656% (0.59 1.0 0.02 0.02) = 0.000% HB THR 10 - HN THR 41 8.44 +/- 2.93 0.595% * 0.0201% (0.18 1.0 0.02 0.02) = 0.000% HA SER 45 - HN THR 41 10.04 +/- 0.44 0.055% * 0.0880% (0.79 1.0 0.02 1.29) = 0.000% HA ASP- 93 - HN THR 41 15.87 +/- 4.17 0.058% * 0.0494% (0.44 1.0 0.02 0.02) = 0.000% HA THR 14 - HN THR 41 9.90 +/- 1.86 0.103% * 0.0226% (0.20 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN THR 41 16.41 +/- 3.04 0.021% * 0.0847% (0.76 1.0 0.02 0.02) = 0.000% HA MET 96 - HN THR 41 18.14 +/- 4.74 0.043% * 0.0381% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 41 14.70 +/- 1.21 0.006% * 0.0909% (0.82 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN THR 41 21.37 +/- 5.21 0.005% * 0.0417% (0.37 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN THR 41 20.39 +/- 0.84 0.001% * 0.1014% (0.91 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1095 (7.88, 7.33, 113.21 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 8.11, residual support = 46.4: T HN GLY 40 - HN THR 41 2.67 +/- 0.36 99.983% * 99.8733% (0.88 10.00 8.11 46.43) = 100.000% kept HN VAL 97 - HN THR 41 18.07 +/- 4.56 0.017% * 0.0288% (0.25 1.00 0.02 0.02) = 0.000% HN LYS+ 118 - HN THR 41 61.70 +/-12.43 0.000% * 0.0979% (0.86 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1096 (3.74, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 5.76, residual support = 46.4: O HA2 GLY 40 - HN THR 41 3.35 +/- 0.36 100.000% * 99.9743% (0.79 10.0 5.76 46.43) = 100.000% kept HA2 GLY 53 - HN THR 41 27.95 +/- 1.22 0.000% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1097 (4.06, 7.33, 113.21 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 6.97, residual support = 46.4: O HA1 GLY 40 - HN THR 41 3.18 +/- 0.31 99.556% * 99.7147% (0.84 10.0 6.97 46.43) = 100.000% kept HB2 SER 45 - HN THR 41 8.17 +/- 0.57 0.438% * 0.0826% (0.70 1.0 0.02 1.29) = 0.000% HD2 PRO 23 - HN THR 41 17.48 +/- 0.92 0.004% * 0.0484% (0.41 1.0 0.02 0.02) = 0.000% HB THR 106 - HN THR 41 33.81 +/- 7.70 0.001% * 0.1059% (0.89 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 41 22.42 +/- 0.67 0.001% * 0.0484% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1098 (0.85, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.875, support = 7.75, residual support = 38.6: QG2 VAL 39 - HN THR 41 3.18 +/- 0.80 86.655% * 70.6893% (0.88 7.87 39.49) = 97.628% kept QD2 LEU 37 - HN THR 41 6.09 +/- 0.69 5.342% * 25.1918% (0.76 3.24 0.16) = 2.145% kept QG2 THR 10 - HN THR 41 6.95 +/- 1.84 4.811% * 2.8392% (0.66 0.42 0.02) = 0.218% QG2 ILE 9 - HN THR 41 7.40 +/- 1.90 2.568% * 0.1825% (0.89 0.02 0.02) = 0.007% QD1 ILE 9 - HN THR 41 9.88 +/- 0.97 0.231% * 0.1862% (0.91 0.02 0.02) = 0.001% QG2 VAL 84 - HN THR 41 9.91 +/- 0.68 0.150% * 0.1491% (0.73 0.02 3.47) = 0.000% QG1 VAL 84 - HN THR 41 10.25 +/- 0.85 0.112% * 0.1845% (0.90 0.02 3.47) = 0.000% QG2 ILE 79 - HN THR 41 11.40 +/- 0.85 0.084% * 0.1423% (0.70 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 41 14.61 +/- 0.54 0.016% * 0.1669% (0.82 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 41 14.16 +/- 1.08 0.024% * 0.0575% (0.28 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 41 17.62 +/- 0.96 0.005% * 0.0979% (0.48 0.02 0.02) = 0.000% HG LEU 71 - HN THR 41 20.31 +/- 0.91 0.002% * 0.1129% (0.55 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.03 A, kept. Peak 1099 (8.31, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.842, support = 5.85, residual support = 39.5: T HN VAL 39 - HN THR 41 3.79 +/- 0.31 98.941% * 99.3881% (0.84 10.00 5.85 39.49) = 99.997% kept T HN ASP- 83 - HN THR 41 8.87 +/- 0.95 0.943% * 0.2685% (0.23 10.00 0.02 6.73) = 0.003% HN MET 102 - HN THR 41 23.29 +/- 6.58 0.044% * 0.0823% (0.70 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 41 22.07 +/- 5.66 0.045% * 0.0268% (0.23 1.00 0.02 0.02) = 0.000% HN LEU 28 - HN THR 41 17.26 +/- 0.48 0.012% * 0.0934% (0.79 1.00 0.02 0.02) = 0.000% HN SER 103 - HN THR 41 25.02 +/- 6.13 0.013% * 0.0213% (0.18 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN THR 41 25.47 +/- 1.23 0.001% * 0.0782% (0.66 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN THR 41 26.54 +/- 1.27 0.001% * 0.0146% (0.12 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 41 47.08 +/- 9.91 0.000% * 0.0268% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.75, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.805, support = 0.0198, residual support = 0.148: HB2 LEU 37 - HN THR 41 6.56 +/- 1.00 58.863% * 16.5173% (0.89 0.02 0.16) = 84.140% kept HG LEU 37 - HN THR 41 7.31 +/- 0.70 29.748% * 3.3348% (0.18 0.02 0.16) = 8.585% kept HD2 LYS+ 34 - HN THR 41 11.60 +/- 0.96 2.400% * 16.7019% (0.90 0.02 0.02) = 3.469% kept HD2 LYS+ 33 - HN THR 41 9.67 +/- 1.13 7.943% * 4.2018% (0.23 0.02 0.02) = 2.888% kept QD1 LEU 71 - HN THR 41 16.06 +/- 1.48 0.392% * 12.8780% (0.70 0.02 0.02) = 0.437% QB ARG+ 78 - HN THR 41 17.04 +/- 1.11 0.241% * 14.0751% (0.76 0.02 0.02) = 0.294% HB3 LEU 71 - HN THR 41 20.25 +/- 0.73 0.077% * 16.5173% (0.89 0.02 0.02) = 0.110% HB2 LEU 61 - HN THR 41 16.76 +/- 2.09 0.324% * 2.2805% (0.12 0.02 0.02) = 0.064% QB LYS+ 109 - HN THR 41 34.91 +/- 8.11 0.011% * 13.4932% (0.73 0.02 0.02) = 0.013% Distance limit 4.37 A violated in 15 structures by 1.59 A, eliminated. Peak unassigned. Peak 1102 (7.73, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 5.65, residual support = 41.6: T HN THR 42 - HN THR 41 2.50 +/- 0.95 99.773% * 99.8696% (0.63 10.00 5.65 41.57) = 100.000% kept HN LYS+ 34 - HN THR 41 9.56 +/- 0.69 0.227% * 0.1304% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1103 (2.18, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.52, support = 5.59, residual support = 23.5: HB2 GLU- 36 - HN THR 41 5.11 +/- 0.72 28.818% * 71.1280% (0.82 4.27 23.51) = 53.361% kept HG3 GLU- 36 - HN THR 41 4.31 +/- 0.82 68.479% * 26.1488% (0.18 7.11 23.51) = 46.615% kept QG GLU- 101 - HN THR 41 20.06 +/- 6.14 1.344% * 0.3516% (0.86 0.02 0.02) = 0.012% QG GLU- 98 - HN THR 41 17.13 +/- 4.60 1.071% * 0.3643% (0.89 0.02 0.02) = 0.010% QG GLU- 89 - HN THR 41 13.96 +/- 2.59 0.148% * 0.2840% (0.70 0.02 0.02) = 0.001% HB ILE 48 - HN THR 41 14.49 +/- 1.12 0.075% * 0.2553% (0.63 0.02 0.02) = 0.000% HG3 GLU- 19 - HN THR 41 17.15 +/- 1.45 0.020% * 0.3224% (0.79 0.02 0.02) = 0.000% HB2 MET 26 - HN THR 41 17.38 +/- 0.75 0.018% * 0.2840% (0.70 0.02 0.02) = 0.000% HG LEU 68 - HN THR 41 17.94 +/- 1.04 0.017% * 0.2840% (0.70 0.02 0.02) = 0.000% HB2 LEU 68 - HN THR 41 19.59 +/- 0.68 0.009% * 0.3224% (0.79 0.02 0.02) = 0.000% HG2 GLU- 3 - HN THR 41 25.60 +/- 1.83 0.002% * 0.2553% (0.63 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1105 (2.77, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.815, support = 3.44, residual support = 55.4: O QB ASN 88 - HD21 ASN 88 2.46 +/- 0.46 99.977% * 99.8037% (0.81 10.0 3.44 55.40) = 100.000% kept HG2 GLU- 36 - HD21 ASN 88 15.58 +/- 3.13 0.023% * 0.0826% (0.67 1.0 0.02 0.02) = 0.000% HB2 ASP- 6 - HD21 ASN 88 25.16 +/- 3.22 0.000% * 0.0970% (0.79 1.0 0.02 0.02) = 0.000% HB2 TYR 5 - HD21 ASN 88 23.36 +/- 2.65 0.000% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1106 (0.85, 7.62, 112.95 ppm): 12 chemical-shift based assignments, quality = 0.725, support = 2.66, residual support = 6.6: QG1 VAL 84 - HD21 ASN 88 5.76 +/- 1.97 37.545% * 40.1785% (0.84 2.35 7.11) = 47.840% kept QG2 VAL 84 - HD21 ASN 88 5.70 +/- 1.98 34.270% * 41.3172% (0.61 3.33 7.11) = 44.904% kept QG2 VAL 39 - HD21 ASN 88 9.26 +/- 4.02 15.484% * 9.0038% (0.79 0.56 0.02) = 4.421% kept QG2 THR 10 - HD21 ASN 88 8.29 +/- 3.29 12.154% * 7.3418% (0.65 0.55 0.02) = 2.830% kept QG2 ILE 9 - HD21 ASN 88 12.15 +/- 3.53 0.252% * 0.3331% (0.81 0.02 0.02) = 0.003% QG2 ILE 79 - HD21 ASN 88 12.30 +/- 2.15 0.140% * 0.2334% (0.57 0.02 0.02) = 0.001% QD1 ILE 9 - HD21 ASN 88 14.43 +/- 3.13 0.062% * 0.3537% (0.87 0.02 0.02) = 0.001% QD2 LEU 37 - HD21 ASN 88 15.71 +/- 3.38 0.040% * 0.3331% (0.81 0.02 0.02) = 0.000% QD1 LEU 50 - HD21 ASN 88 16.74 +/- 2.00 0.020% * 0.2334% (0.57 0.02 0.02) = 0.000% QD1 LEU 68 - HD21 ASN 88 17.77 +/- 1.82 0.012% * 0.3482% (0.85 0.02 0.02) = 0.000% QD1 LEU 7 - HD21 ASN 88 16.85 +/- 2.26 0.018% * 0.1483% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HD21 ASN 88 20.32 +/- 2.19 0.006% * 0.1756% (0.43 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 1 structures by 0.10 A, kept. Peak 1107 (6.91, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 3.0, residual support = 55.4: O HD22 ASN 88 - HD21 ASN 88 1.73 +/- 0.00 100.000% * 99.8581% (0.77 10.0 3.00 55.40) = 100.000% kept HN GLY 59 - HD21 ASN 88 17.12 +/- 2.75 0.000% * 0.0836% (0.64 1.0 0.02 0.02) = 0.000% QD TYR 22 - HD21 ASN 88 18.03 +/- 2.49 0.000% * 0.0355% (0.27 1.0 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 88 19.97 +/- 2.34 0.000% * 0.0228% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1110 (7.61, 7.62, 112.95 ppm): 1 diagonal assignment: HD21 ASN 88 - HD21 ASN 88 (0.77) kept Peak 1113 (1.43, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.8, support = 1.84, residual support = 8.98: QB ALA 13 - HD21 ASN 88 7.56 +/- 4.16 64.778% * 91.4969% (0.81 1.87 9.17) = 97.928% kept QG2 THR 10 - HD21 ASN 88 8.29 +/- 3.29 29.870% * 4.0982% (0.12 0.55 0.02) = 2.023% kept QB ALA 65 - HD21 ASN 88 17.26 +/- 2.29 2.858% * 0.3274% (0.27 0.02 0.02) = 0.015% HB3 LYS+ 58 - HD21 ASN 88 19.64 +/- 2.68 0.530% * 1.0496% (0.87 0.02 0.02) = 0.009% HG13 ILE 9 - HD21 ASN 88 16.28 +/- 3.76 0.722% * 0.7702% (0.64 0.02 0.02) = 0.009% HG2 LYS+ 58 - HD21 ASN 88 20.68 +/- 2.41 0.444% * 0.8859% (0.74 0.02 0.02) = 0.006% HG3 LYS+ 66 - HD21 ASN 88 22.23 +/- 2.34 0.377% * 0.7285% (0.61 0.02 0.02) = 0.005% HG2 ARG+ 78 - HD21 ASN 88 18.48 +/- 3.57 0.420% * 0.6433% (0.54 0.02 0.02) = 0.004% Distance limit 5.11 A violated in 12 structures by 2.28 A, kept. Peak 1114 (8.34, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.836, support = 3.57, residual support = 53.0: T HN ASN 88 - HD21 ASN 88 4.15 +/- 0.56 69.150% * 87.7399% (0.84 10.00 3.62 55.40) = 95.021% kept HN ASP- 83 - HD21 ASN 88 7.19 +/- 3.54 28.198% * 11.2679% (0.85 1.00 2.52 7.50) = 4.976% kept HN THR 11 - HD21 ASN 88 10.59 +/- 3.67 2.384% * 0.0637% (0.61 1.00 0.02 0.02) = 0.002% HN VAL 39 - HD21 ASN 88 14.25 +/- 4.26 0.208% * 0.0286% (0.27 1.00 0.02 0.02) = 0.000% T HN GLN 56 - HD21 ASN 88 21.22 +/- 2.84 0.007% * 0.4880% (0.46 10.00 0.02 0.02) = 0.000% HN GLU- 101 - HD21 ASN 88 22.32 +/- 6.91 0.036% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% HN LEU 28 - HD21 ASN 88 19.25 +/- 1.62 0.011% * 0.0348% (0.33 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 88 31.58 +/- 7.92 0.002% * 0.0877% (0.84 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 88 28.81 +/- 7.60 0.004% * 0.0184% (0.17 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 88 29.86 +/- 2.30 0.001% * 0.0919% (0.87 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 88 48.47 +/-11.13 0.000% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.44, 7.62, 112.95 ppm): 3 chemical-shift based assignments, quality = 0.727, support = 2.0, residual support = 7.19: HB3 ASP- 83 - HD21 ASN 88 7.11 +/- 3.02 46.994% * 94.0308% (0.77 2.08 7.50) = 94.030% kept HB3 ASP- 90 - HD21 ASN 88 6.45 +/- 2.47 52.990% * 5.2944% (0.12 0.75 2.37) = 5.970% kept HG3 MET 26 - HD21 ASN 88 21.52 +/- 2.02 0.016% * 0.6749% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1118 (3.89, 7.62, 112.95 ppm): 10 chemical-shift based assignments, quality = 0.617, support = 0.0282, residual support = 0.0199: HB3 SER 45 - HD21 ASN 88 8.21 +/- 1.44 62.078% * 6.3825% (0.67 0.02 0.02) = 73.379% kept HB THR 41 - HD21 ASN 88 11.99 +/- 5.15 26.440% * 2.5777% (0.27 0.02 0.02) = 12.622% kept HA VAL 38 - HD21 ASN 88 17.39 +/- 4.48 0.626% * 57.1945% (0.84 0.14 0.02) = 6.633% kept HA VAL 39 - HD21 ASN 88 13.66 +/- 4.93 5.203% * 3.1344% (0.33 0.02 0.02) = 3.020% kept HA LYS+ 33 - HD21 ASN 88 14.68 +/- 2.34 1.338% * 8.1862% (0.87 0.02 0.02) = 2.029% kept QB SER 95 - HD21 ASN 88 14.02 +/- 2.67 3.733% * 2.5777% (0.27 0.02 0.02) = 1.782% kept HA LEU 68 - HD21 ASN 88 20.98 +/- 1.98 0.237% * 6.3825% (0.67 0.02 0.02) = 0.281% HB3 SER 27 - HD21 ASN 88 20.02 +/- 1.79 0.243% * 3.4334% (0.36 0.02 0.02) = 0.155% HB3 SER 67 - HD21 ASN 88 24.56 +/- 1.72 0.086% * 5.4027% (0.57 0.02 0.02) = 0.086% HA1 GLY 108 - HD21 ASN 88 39.85 +/- 9.54 0.015% * 4.7283% (0.50 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 13 structures by 1.52 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1120 (2.78, 6.92, 112.94 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 3.44, residual support = 55.4: O QB ASN 88 - HD22 ASN 88 3.09 +/- 0.44 99.983% * 99.8597% (0.87 10.0 3.44 55.40) = 100.000% kept HG2 GLU- 36 - HD22 ASN 88 15.55 +/- 3.33 0.016% * 0.0388% (0.34 1.0 0.02 0.02) = 0.000% HB2 ASP- 6 - HD22 ASN 88 25.11 +/- 3.49 0.001% * 0.1014% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1121 (6.91, 6.92, 112.94 ppm): 1 diagonal assignment: HD22 ASN 88 - HD22 ASN 88 (0.78) kept Peak 1122 (7.61, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.807, support = 3.0, residual support = 55.4: O T HD21 ASN 88 - HD22 ASN 88 1.73 +/- 0.00 99.997% * 98.9378% (0.81 10.0 10.00 3.00 55.40) = 100.000% kept HN PHE 16 - HD22 ASN 88 15.27 +/- 5.44 0.003% * 0.0625% (0.51 1.0 1.00 0.02 0.02) = 0.000% T HN TYR 77 - HD22 ASN 88 23.34 +/- 2.86 0.000% * 0.8834% (0.72 1.0 10.00 0.02 0.02) = 0.000% HE21 GLN 56 - HD22 ASN 88 23.09 +/- 2.68 0.000% * 0.0495% (0.40 1.0 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HD22 ASN 88 26.44 +/- 2.67 0.000% * 0.0669% (0.55 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1123 (0.84, 6.92, 112.94 ppm): 13 chemical-shift based assignments, quality = 0.862, support = 3.12, residual support = 6.96: QG1 VAL 84 - HD22 ASN 88 6.08 +/- 2.21 36.641% * 49.8669% (0.87 3.40 7.11) = 56.995% kept QG2 VAL 84 - HD22 ASN 88 6.08 +/- 2.09 31.153% * 42.1290% (0.87 2.87 7.11) = 40.940% kept QG2 THR 10 - HD22 ASN 88 8.28 +/- 3.32 9.944% * 5.9961% (0.64 0.56 0.02) = 1.860% kept QG2 VAL 39 - HD22 ASN 88 9.09 +/- 4.26 21.022% * 0.3012% (0.89 0.02 0.02) = 0.198% QG2 ILE 9 - HD22 ASN 88 12.10 +/- 3.76 0.334% * 0.2979% (0.88 0.02 0.02) = 0.003% QG2 ILE 79 - HD22 ASN 88 12.42 +/- 2.20 0.197% * 0.2875% (0.85 0.02 0.02) = 0.002% QD1 ILE 9 - HD22 ASN 88 14.36 +/- 3.32 0.095% * 0.2805% (0.83 0.02 0.02) = 0.001% QD2 LEU 61 - HD22 ASN 88 11.93 +/- 2.90 0.477% * 0.0532% (0.16 0.02 0.02) = 0.001% QD2 LEU 37 - HD22 ASN 88 15.53 +/- 3.54 0.052% * 0.1843% (0.55 0.02 0.02) = 0.000% QD1 LEU 68 - HD22 ASN 88 17.85 +/- 1.89 0.017% * 0.2088% (0.62 0.02 0.02) = 0.000% QD1 LEU 50 - HD22 ASN 88 16.91 +/- 1.86 0.033% * 0.0938% (0.28 0.02 0.02) = 0.000% HG LEU 71 - HD22 ASN 88 20.59 +/- 2.06 0.009% * 0.2538% (0.75 0.02 0.02) = 0.000% QD1 LEU 7 - HD22 ASN 88 16.91 +/- 2.46 0.027% * 0.0469% (0.14 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 3 structures by 0.35 A, kept. Peak 1124 (8.35, 6.92, 112.94 ppm): 10 chemical-shift based assignments, quality = 0.773, support = 3.32, residual support = 45.7: T HN ASN 88 - HD22 ASN 88 4.41 +/- 1.08 68.912% * 59.9545% (0.83 10.00 3.62 55.40) = 79.714% kept T HN ASP- 83 - HD22 ASN 88 7.33 +/- 3.47 26.683% * 39.3929% (0.55 10.00 2.15 7.50) = 20.280% kept HN THR 11 - HD22 ASN 88 10.48 +/- 3.86 4.157% * 0.0644% (0.89 1.00 0.02 0.02) = 0.005% HN GLU- 101 - HD22 ASN 88 22.05 +/- 7.39 0.225% * 0.0394% (0.55 1.00 0.02 0.02) = 0.000% T HN ASP- 104 - HD22 ASN 88 28.50 +/- 7.89 0.009% * 0.3677% (0.51 10.00 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 88 31.28 +/- 8.14 0.003% * 0.0600% (0.83 1.00 0.02 0.02) = 0.000% HN GLN 56 - HD22 ASN 88 21.40 +/- 2.75 0.009% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 88 29.92 +/- 2.44 0.001% * 0.0542% (0.75 1.00 0.02 0.02) = 0.000% HN VAL 4 - HD22 ASN 88 28.68 +/- 2.72 0.001% * 0.0162% (0.22 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 88 48.21 +/-11.31 0.000% * 0.0394% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.04 A, kept. Peak 1131 (2.43, 6.92, 112.94 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 2.41, residual support = 7.5: HB3 ASP- 83 - HD22 ASN 88 7.20 +/- 3.12 99.517% * 99.0945% (0.65 2.41 7.50) = 99.996% kept HG3 MET 26 - HD22 ASN 88 21.62 +/- 2.45 0.483% * 0.9055% (0.72 0.02 0.02) = 0.004% Distance limit 5.42 A violated in 11 structures by 2.28 A, kept. Peak 1134 (7.33, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.437, support = 2.29, residual support = 10.6: HD22 ASN 12 - HD22 ASN 88 8.44 +/- 3.64 61.986% * 61.9728% (0.44 2.47 12.67) = 83.212% kept HN THR 14 - HD22 ASN 88 10.84 +/- 5.01 21.379% * 35.5792% (0.44 1.42 0.18) = 16.477% kept HN THR 41 - HD22 ASN 88 12.70 +/- 4.02 10.191% * 1.0106% (0.88 0.02 0.02) = 0.223% HN VAL 38 - HD22 ASN 88 15.84 +/- 4.13 2.100% * 0.9753% (0.85 0.02 0.02) = 0.044% QE PHE 16 - HD22 ASN 88 16.11 +/- 5.33 4.344% * 0.4622% (0.40 0.02 0.02) = 0.043% Distance limit 4.92 A violated in 10 structures by 3.13 A, kept. Peak 1135 (7.07, 7.50, 111.26 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 2.75, residual support = 91.0: O HD22 ASN 29 - HD21 ASN 29 1.73 +/- 0.00 100.000% * 99.8580% (0.87 10.0 2.75 91.04) = 100.000% kept QD TYR 100 - HD21 ASN 29 20.63 +/- 7.77 0.000% * 0.0964% (0.84 1.0 0.02 0.02) = 0.000% QD TYR 107 - HD21 ASN 29 34.18 +/- 6.65 0.000% * 0.0457% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.61, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.883, support = 3.87, residual support = 91.0: O QB ASN 29 - HD21 ASN 29 2.79 +/- 0.54 99.696% * 99.4653% (0.88 10.0 3.87 91.04) = 100.000% kept HB3 ASP- 93 - HD21 ASN 29 18.32 +/- 9.01 0.078% * 0.0563% (0.50 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HD21 ASN 29 8.55 +/- 0.96 0.155% * 0.0277% (0.25 1.0 0.02 6.92) = 0.000% QE LYS+ 99 - HD21 ASN 29 20.02 +/- 8.28 0.030% * 0.0992% (0.88 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HD21 ASN 29 11.92 +/- 0.91 0.030% * 0.0339% (0.30 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HD21 ASN 29 16.11 +/- 1.09 0.005% * 0.0409% (0.36 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - HD21 ASN 29 18.37 +/- 1.26 0.002% * 0.0643% (0.57 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HD21 ASN 29 20.19 +/- 1.01 0.001% * 0.0831% (0.74 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HD21 ASN 29 20.83 +/- 0.86 0.001% * 0.0986% (0.87 1.0 0.02 0.02) = 0.000% QB MET 102 - HD21 ASN 29 23.05 +/- 7.32 0.002% * 0.0307% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.50, 7.50, 111.26 ppm): 1 diagonal assignment: HD21 ASN 29 - HD21 ASN 29 (0.87) kept Peak 1139 (4.34, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 3.84, residual support = 58.5: HA ALA 65 - HD21 ASN 29 4.37 +/- 1.36 58.062% * 48.4095% (0.84 3.77 36.80) = 59.907% kept HA ASN 29 - HD21 ASN 29 4.43 +/- 0.83 37.165% * 50.6002% (0.84 3.94 91.04) = 40.082% kept HA SER 95 - HD21 ASN 29 17.52 +/-10.85 3.709% * 0.0677% (0.22 0.02 0.02) = 0.005% HA LYS+ 66 - HD21 ASN 29 7.73 +/- 0.83 0.845% * 0.2433% (0.79 0.02 0.02) = 0.004% HB2 SER 67 - HD21 ASN 29 10.58 +/- 1.15 0.182% * 0.1970% (0.64 0.02 0.02) = 0.001% HA LYS+ 69 - HD21 ASN 29 14.75 +/- 0.85 0.020% * 0.2266% (0.74 0.02 0.02) = 0.000% HA VAL 4 - HD21 ASN 29 16.04 +/- 0.91 0.013% * 0.0837% (0.27 0.02 0.02) = 0.000% HA ASP- 75 - HD21 ASN 29 19.11 +/- 0.88 0.004% * 0.1115% (0.36 0.02 0.02) = 0.000% HA ASP- 55 - HD21 ASN 29 24.87 +/- 1.05 0.001% * 0.0604% (0.20 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1140 (3.85, 7.50, 111.26 ppm): 12 chemical-shift based assignments, quality = 0.673, support = 9.61, residual support = 111.8: HA1 GLY 64 - HD21 ASN 29 3.67 +/- 1.11 67.376% * 97.4251% (0.67 9.67 112.60) = 99.300% kept QB SER 95 - HD21 ASN 29 15.07 +/-10.70 31.727% * 1.4579% (0.46 0.21 0.02) = 0.700% kept HA LEU 31 - HD21 ASN 29 8.75 +/- 0.70 0.494% * 0.0407% (0.14 0.02 7.21) = 0.000% HB3 SER 67 - HD21 ASN 29 10.21 +/- 1.41 0.277% * 0.0587% (0.20 0.02 0.02) = 0.000% HA LEU 68 - HD21 ASN 29 11.13 +/- 1.02 0.094% * 0.0407% (0.14 0.02 0.02) = 0.000% HB3 SER 45 - HD21 ASN 29 14.07 +/- 1.26 0.021% * 0.0407% (0.14 0.02 0.02) = 0.000% HB THR 41 - HD21 ASN 29 17.97 +/- 0.94 0.005% * 0.1387% (0.46 0.02 0.02) = 0.000% HA VAL 39 - HD21 ASN 29 18.61 +/- 0.64 0.004% * 0.1182% (0.40 0.02 0.02) = 0.000% QB SER 103 - HD21 ASN 29 25.05 +/- 6.49 0.002% * 0.2434% (0.81 0.02 0.02) = 0.000% HD2 PRO 17 - HD21 ASN 29 24.07 +/- 1.39 0.001% * 0.2544% (0.85 0.02 0.02) = 0.000% HA1 GLY 108 - HD21 ASN 29 40.38 +/- 7.97 0.000% * 0.0733% (0.25 0.02 0.02) = 0.000% QB SER 113 - HD21 ASN 29 47.11 +/- 9.57 0.000% * 0.1084% (0.36 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.40, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.748, support = 4.2, residual support = 39.0: QB ALA 65 - HD21 ASN 29 4.35 +/- 0.71 82.548% * 85.6318% (0.77 4.22 36.80) = 97.158% kept HG LEU 28 - HD21 ASN 29 6.56 +/- 1.60 16.332% * 12.6471% (0.14 3.51 112.97) = 2.839% kept HG3 LYS+ 66 - HD21 ASN 29 9.73 +/- 0.88 0.938% * 0.2276% (0.43 0.02 0.02) = 0.003% QG2 THR 10 - HD21 ASN 29 13.61 +/- 1.16 0.106% * 0.0864% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD21 ASN 29 18.13 +/- 1.26 0.018% * 0.4240% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD21 ASN 29 18.86 +/- 1.13 0.014% * 0.4423% (0.84 0.02 0.02) = 0.000% QB ALA 13 - HD21 ASN 29 16.86 +/- 0.92 0.030% * 0.1166% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD21 ASN 29 19.22 +/- 1.34 0.014% * 0.1595% (0.30 0.02 0.02) = 0.000% QG LYS+ 119 - HD21 ASN 29 61.24 +/-11.28 0.000% * 0.2647% (0.50 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1144 (9.35, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.99, residual support = 91.0: T HN ASN 29 - HD21 ASN 29 2.91 +/- 0.70 100.000% *100.0000% (0.84 10.00 6.99 91.04) = 100.000% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1145 (3.53, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 9.79, residual support = 112.6: HA2 GLY 64 - HD21 ASN 29 3.83 +/- 0.91 100.000% *100.0000% (0.88 9.79 112.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1148 (7.50, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.846, support = 2.75, residual support = 91.0: O T HD21 ASN 29 - HD22 ASN 29 1.73 +/- 0.00 100.000% *100.0000% (0.85 10.0 10.00 2.75 91.04) = 100.000% kept Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1149 (2.61, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.875, support = 3.47, residual support = 91.0: O QB ASN 29 - HD22 ASN 29 2.76 +/- 0.57 99.543% * 99.4711% (0.87 10.0 3.47 91.04) = 100.000% kept HE3 LYS+ 32 - HD22 ASN 29 8.34 +/- 0.96 0.331% * 0.0308% (0.27 1.0 0.02 6.92) = 0.000% HB3 ASP- 93 - HD22 ASN 29 18.00 +/- 9.20 0.077% * 0.0525% (0.46 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HD22 ASN 29 20.36 +/- 7.97 0.013% * 0.0988% (0.87 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HD22 ASN 29 11.93 +/- 1.15 0.026% * 0.0374% (0.33 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - HD22 ASN 29 18.08 +/- 1.25 0.002% * 0.0605% (0.53 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HD22 ASN 29 16.22 +/- 1.28 0.004% * 0.0374% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HD22 ASN 29 20.91 +/- 1.06 0.001% * 0.0977% (0.86 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HD22 ASN 29 20.32 +/- 1.19 0.001% * 0.0798% (0.70 1.0 0.02 0.02) = 0.000% QB MET 102 - HD22 ASN 29 23.37 +/- 7.07 0.002% * 0.0340% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.34, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.782, support = 3.39, residual support = 62.5: HA ALA 65 - HD22 ASN 29 4.68 +/- 1.79 46.524% * 49.3417% (0.70 3.87 36.80) = 51.867% kept HA ASN 29 - HD22 ASN 29 4.34 +/- 0.50 45.588% * 46.2852% (0.88 2.91 91.04) = 47.675% kept HA SER 95 - HD22 ASN 29 17.33 +/-11.02 6.134% * 3.2140% (0.36 0.49 0.02) = 0.445% HA LYS+ 66 - HD22 ASN 29 7.87 +/- 1.13 1.537% * 0.3157% (0.87 0.02 0.02) = 0.011% HB2 SER 67 - HD22 ASN 29 10.86 +/- 1.54 0.173% * 0.1676% (0.46 0.02 0.02) = 0.001% HA LYS+ 69 - HD22 ASN 29 14.82 +/- 1.23 0.024% * 0.3074% (0.85 0.02 0.02) = 0.000% HA ASP- 75 - HD22 ASN 29 19.18 +/- 1.05 0.005% * 0.1932% (0.53 0.02 0.02) = 0.000% HA VAL 4 - HD22 ASN 29 16.32 +/- 1.34 0.014% * 0.0558% (0.15 0.02 0.02) = 0.000% HA ASP- 55 - HD22 ASN 29 24.51 +/- 1.10 0.001% * 0.1195% (0.33 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1151 (7.07, 7.07, 111.26 ppm): 1 diagonal assignment: HD22 ASN 29 - HD22 ASN 29 (0.86) kept Peak 1152 (3.85, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.753, support = 9.37, residual support = 110.5: HA1 GLY 64 - HD22 ASN 29 3.43 +/- 0.84 69.943% * 94.7230% (0.76 9.53 112.60) = 98.101% kept QB SER 95 - HD22 ASN 29 14.89 +/-10.85 29.141% * 4.3993% (0.36 0.93 0.02) = 1.898% kept HA LEU 31 - HD22 ASN 29 9.02 +/- 0.92 0.539% * 0.0510% (0.20 0.02 7.21) = 0.000% HB3 SER 67 - HD22 ASN 29 10.43 +/- 1.72 0.364% * 0.0353% (0.14 0.02 0.02) = 0.000% HB THR 41 - HD22 ASN 29 17.95 +/- 0.94 0.006% * 0.0942% (0.36 0.02 0.02) = 0.000% QB SER 103 - HD22 ASN 29 25.31 +/- 6.23 0.002% * 0.2245% (0.86 0.02 0.02) = 0.000% HA VAL 39 - HD22 ASN 29 18.60 +/- 0.68 0.005% * 0.0781% (0.30 0.02 0.02) = 0.000% HD2 PRO 17 - HD22 ASN 29 23.95 +/- 1.23 0.001% * 0.2286% (0.87 0.02 0.02) = 0.000% QB SER 113 - HD22 ASN 29 47.21 +/- 9.76 0.000% * 0.1205% (0.46 0.02 0.02) = 0.000% HA1 GLY 108 - HD22 ASN 29 40.60 +/- 7.98 0.000% * 0.0453% (0.17 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.40, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 4.36, residual support = 42.4: QB ALA 65 - HD22 ASN 29 4.62 +/- 0.86 76.317% * 77.2172% (0.64 4.43 36.80) = 92.663% kept HG LEU 28 - HD22 ASN 29 6.34 +/- 1.43 22.112% * 21.0900% (0.22 3.52 112.97) = 7.333% kept HG3 LYS+ 66 - HD22 ASN 29 9.66 +/- 1.26 1.313% * 0.1638% (0.30 0.02 0.02) = 0.003% QG2 THR 10 - HD22 ASN 29 13.44 +/- 1.24 0.152% * 0.0919% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD22 ASN 29 17.86 +/- 1.23 0.027% * 0.4279% (0.78 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD22 ASN 29 18.83 +/- 1.09 0.017% * 0.4793% (0.87 0.02 0.02) = 0.000% QB ALA 13 - HD22 ASN 29 16.64 +/- 1.06 0.041% * 0.0741% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD22 ASN 29 18.93 +/- 1.35 0.020% * 0.1069% (0.20 0.02 0.02) = 0.000% QG LYS+ 119 - HD22 ASN 29 61.26 +/-11.53 0.000% * 0.3488% (0.64 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1157 (9.34, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.637, support = 6.36, residual support = 91.0: T HN ASN 29 - HD22 ASN 29 2.91 +/- 0.83 100.000% *100.0000% (0.64 10.00 6.36 91.04) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1160 (3.53, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.875, support = 9.63, residual support = 112.6: HA2 GLY 64 - HD22 ASN 29 3.57 +/- 0.78 100.000% *100.0000% (0.87 9.63 112.60) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.18, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.27, residual support = 95.0: HN GLY 64 - HD22 ASN 29 5.25 +/- 0.75 56.640% * 66.9647% (0.87 1.00 5.86 112.60) = 83.364% kept HN LEU 31 - HD22 ASN 29 6.36 +/- 0.94 26.185% * 27.5183% (0.86 1.00 2.44 7.21) = 15.837% kept T HN MET 96 - HD22 ASN 29 17.54 +/-10.83 16.782% * 2.1273% (0.81 10.00 0.02 0.02) = 0.785% kept T HN LYS+ 99 - HD22 ASN 29 20.58 +/- 8.82 0.325% * 1.9990% (0.76 10.00 0.02 0.02) = 0.014% HN GLY 86 - HD22 ASN 29 17.71 +/- 1.64 0.042% * 0.2284% (0.87 1.00 0.02 0.02) = 0.000% HN GLY 87 - HD22 ASN 29 19.05 +/- 1.49 0.024% * 0.2299% (0.87 1.00 0.02 0.02) = 0.000% T HN TYR 107 - HD22 ASN 29 37.48 +/- 7.53 0.001% * 0.6407% (0.24 10.00 0.02 0.02) = 0.000% HN GLY 108 - HD22 ASN 29 39.33 +/- 7.84 0.001% * 0.1999% (0.76 1.00 0.02 0.02) = 0.000% HN SER 113 - HD22 ASN 29 51.15 +/-10.27 0.000% * 0.0404% (0.15 1.00 0.02 0.02) = 0.000% HN ARG+ 115 - HD22 ASN 29 57.30 +/-10.87 0.000% * 0.0513% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1163 (2.63, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.153, support = 6.03, residual support = 17.0: HB3 ASP- 6 - HN GLY 76 3.66 +/- 0.76 93.647% * 92.3514% (0.15 6.03 16.99) = 99.943% kept QB MET 102 - HN GLY 76 29.02 +/- 9.11 1.956% * 1.7138% (0.86 0.02 0.02) = 0.039% QE LYS+ 99 - HN GLY 76 26.00 +/- 8.12 4.330% * 0.3460% (0.17 0.02 0.02) = 0.017% HB3 ASP- 70 - HN GLY 76 15.46 +/- 0.61 0.032% * 1.6873% (0.84 0.02 0.02) = 0.001% QB ASP- 105 - HN GLY 76 34.13 +/-10.48 0.018% * 1.0605% (0.53 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLY 76 18.88 +/- 1.09 0.007% * 1.7329% (0.87 0.02 0.02) = 0.000% QB ASN 29 - HN GLY 76 18.31 +/- 0.82 0.009% * 0.3893% (0.19 0.02 0.02) = 0.000% QB ASP- 112 - HN GLY 76 49.60 +/-12.69 0.001% * 0.7188% (0.36 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 1 structures by 0.15 A, kept. Peak 1164 (9.25, 9.25, 110.90 ppm): 1 diagonal assignment: HN GLY 76 - HN GLY 76 (0.87) kept Peak 1165 (3.92, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 3.93, residual support = 20.3: O HA2 GLY 76 - HN GLY 76 2.92 +/- 0.11 99.973% * 99.6545% (0.87 10.0 3.93 20.30) = 100.000% kept HD3 PRO 23 - HN GLY 76 12.10 +/- 0.39 0.021% * 0.0994% (0.87 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 76 18.12 +/- 0.66 0.002% * 0.0762% (0.67 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 76 18.64 +/- 1.19 0.002% * 0.0222% (0.19 1.0 0.02 0.02) = 0.000% QA GLY 86 - HN GLY 76 23.78 +/- 1.31 0.000% * 0.0832% (0.73 1.0 0.02 0.02) = 0.000% HA GLU- 36 - HN GLY 76 19.54 +/- 0.86 0.001% * 0.0248% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 76 19.44 +/- 1.01 0.001% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% QA GLY 87 - HN GLY 76 24.27 +/- 1.32 0.000% * 0.0222% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1166 (4.20, 9.25, 110.90 ppm): 11 chemical-shift based assignments, quality = 0.872, support = 3.83, residual support = 20.3: O HA1 GLY 76 - HN GLY 76 2.40 +/- 0.13 99.940% * 99.5212% (0.87 10.0 3.83 20.30) = 100.000% kept HA LYS+ 99 - HN GLY 76 28.21 +/- 7.84 0.036% * 0.0645% (0.57 1.0 0.02 0.02) = 0.000% HA THR 2 - HN GLY 76 13.28 +/- 1.58 0.006% * 0.0997% (0.87 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN GLY 76 10.58 +/- 0.46 0.015% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLY 76 14.47 +/- 1.57 0.003% * 0.0645% (0.57 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 76 27.51 +/- 2.89 0.000% * 0.0645% (0.57 1.0 0.02 0.02) = 0.000% HA THR 85 - HN GLY 76 27.16 +/- 0.59 0.000% * 0.0865% (0.76 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 76 21.76 +/- 0.99 0.000% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HB THR 85 - HN GLY 76 26.26 +/- 0.77 0.000% * 0.0308% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 76 26.25 +/- 3.06 0.000% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 76 66.70 +/-14.55 0.000% * 0.0197% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1167 (4.33, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 5.01, residual support = 20.1: O HA ASP- 75 - HN GLY 76 2.30 +/- 0.04 99.980% * 99.5173% (0.87 10.0 5.01 20.06) = 100.000% kept HA LYS+ 69 - HN GLY 76 10.06 +/- 0.60 0.016% * 0.0839% (0.73 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN GLY 76 13.82 +/- 1.60 0.003% * 0.0871% (0.76 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN GLY 76 17.31 +/- 1.00 0.001% * 0.0767% (0.67 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN GLY 76 18.62 +/- 0.99 0.000% * 0.0690% (0.60 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN GLY 76 18.67 +/- 0.39 0.000% * 0.0450% (0.39 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN GLY 76 18.65 +/- 1.71 0.000% * 0.0310% (0.27 1.0 0.02 0.02) = 0.000% HA SER 95 - HN GLY 76 26.16 +/- 5.37 0.000% * 0.0900% (0.78 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1168 (0.80, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.73, support = 7.58, residual support = 24.2: QD2 LEU 7 - HN GLY 76 3.38 +/- 0.57 99.879% * 99.3047% (0.73 7.58 24.21) = 100.000% kept QD2 LEU 28 - HN GLY 76 12.88 +/- 1.47 0.077% * 0.2813% (0.78 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLY 76 14.57 +/- 1.68 0.020% * 0.2278% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 76 14.18 +/- 0.83 0.023% * 0.1862% (0.52 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1169 (7.60, 9.25, 110.90 ppm): 5 chemical-shift based assignments, quality = 0.873, support = 6.49, residual support = 36.6: T HN TYR 77 - HN GLY 76 2.42 +/- 0.18 97.670% * 51.3467% (0.87 10.00 6.53 36.94) = 97.795% kept T HN ASP- 75 - HN GLY 76 4.55 +/- 0.05 2.328% * 48.5719% (0.83 10.00 4.56 20.06) = 2.205% kept HE21 GLN 56 - HN GLY 76 16.15 +/- 1.38 0.001% * 0.0429% (0.73 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN GLY 76 18.56 +/- 1.12 0.001% * 0.0114% (0.19 1.00 0.02 0.02) = 0.000% HD21 ASN 88 - HN GLY 76 24.55 +/- 2.95 0.000% * 0.0270% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1170 (5.15, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.826, support = 4.75, residual support = 24.2: HA LEU 7 - HN GLY 76 4.88 +/- 0.42 99.222% * 99.5768% (0.83 4.75 24.21) = 99.997% kept HA PHE 51 - HN GLY 76 11.32 +/- 0.43 0.719% * 0.3549% (0.70 0.02 0.02) = 0.003% HA THR 11 - HN GLY 76 17.20 +/- 0.89 0.059% * 0.0684% (0.13 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 1 structures by 0.17 A, kept. Peak 1171 (3.32, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 3.55, residual support = 34.9: QB TYR 77 - HN GLY 76 4.14 +/- 0.14 89.208% * 44.2585% (0.87 3.58 36.94) = 93.801% kept HA ARG+ 74 - HN GLY 76 6.20 +/- 0.19 7.997% * 20.8890% (0.46 3.21 3.38) = 3.969% kept HD2 ARG+ 74 - HN GLY 76 7.73 +/- 0.91 2.705% * 34.6923% (0.87 2.81 3.38) = 2.230% kept HB2 HIS 80 - HN GLY 76 13.17 +/- 0.39 0.090% * 0.1602% (0.57 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1172 (2.78, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 4.91, residual support = 17.0: HB2 ASP- 6 - HN GLY 76 4.26 +/- 0.84 99.977% * 99.4313% (0.87 4.91 16.99) = 100.000% kept QB ASN 88 - HN GLY 76 21.92 +/- 1.73 0.011% * 0.4007% (0.86 0.02 0.02) = 0.000% HG2 GLU- 36 - HN GLY 76 20.78 +/- 0.98 0.012% * 0.1680% (0.36 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 1 structures by 0.15 A, kept. Peak 1173 (4.48, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.638, support = 0.02, residual support = 0.02: HA THR 62 - HN GLY 76 19.82 +/- 2.05 28.273% * 16.8170% (0.57 0.02 0.02) = 29.898% kept HA ASP- 44 - HN GLY 76 21.26 +/- 0.85 16.999% * 25.0880% (0.84 0.02 0.02) = 26.817% kept HA ALA 13 - HN GLY 76 21.99 +/- 1.66 14.955% * 23.9974% (0.81 0.02 0.02) = 22.567% kept HA THR 14 - HN GLY 76 20.75 +/- 1.04 20.474% * 8.0236% (0.27 0.02 0.02) = 10.330% kept HA MET 102 - HN GLY 76 32.94 +/-10.12 10.824% * 8.8675% (0.30 0.02 0.02) = 6.035% kept HA ASP- 90 - HN GLY 76 27.80 +/- 2.43 3.784% * 12.6537% (0.43 0.02 0.02) = 3.011% kept HA MET 96 - HN GLY 76 27.30 +/- 5.16 4.691% * 4.5527% (0.15 0.02 0.02) = 1.343% kept Distance limit 5.22 A violated in 20 structures by 10.16 A, eliminated. Peak unassigned. Peak 1174 (1.65, 9.25, 110.90 ppm): 13 chemical-shift based assignments, quality = 0.848, support = 4.31, residual support = 24.2: HG LEU 7 - HN GLY 76 5.28 +/- 0.70 73.220% * 44.2985% (0.84 4.16 24.21) = 80.050% kept HB2 LEU 7 - HN GLY 76 6.94 +/- 0.42 14.894% * 54.1803% (0.87 4.92 24.21) = 19.916% kept QD LYS+ 99 - HN GLY 76 25.33 +/- 7.78 3.861% * 0.1844% (0.73 0.02 0.02) = 0.018% HB3 LYS+ 58 - HN GLY 76 10.59 +/- 1.02 1.524% * 0.2539% (0.13 0.16 0.02) = 0.010% HB VAL 73 - HN GLY 76 8.16 +/- 0.64 6.289% * 0.0387% (0.15 0.02 0.02) = 0.006% HG2 LYS+ 34 - HN GLY 76 16.27 +/- 1.01 0.093% * 0.0829% (0.33 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN GLY 76 19.32 +/- 0.78 0.035% * 0.1250% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN GLY 76 17.91 +/- 0.57 0.053% * 0.0682% (0.27 0.02 0.02) = 0.000% QD LYS+ 92 - HN GLY 76 25.40 +/- 3.15 0.009% * 0.1603% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLY 76 21.31 +/- 1.71 0.021% * 0.0437% (0.17 0.02 0.02) = 0.000% QB LYS+ 118 - HN GLY 76 64.12 +/-13.06 0.000% * 0.2038% (0.81 0.02 0.02) = 0.000% QD LYS+ 119 - HN GLY 76 67.71 +/-13.65 0.000% * 0.1915% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - HN GLY 76 71.16 +/-13.72 0.000% * 0.1687% (0.67 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.10 A, kept. Peak 1176 (6.92, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.79, residual support = 36.9: QD TYR 77 - HN GLY 76 4.57 +/- 0.47 97.755% * 98.3972% (0.57 3.79 36.94) = 99.986% kept QD TYR 22 - HN GLY 76 9.11 +/- 0.58 1.985% * 0.6430% (0.70 0.02 0.02) = 0.013% HN GLY 59 - HN GLY 76 13.06 +/- 1.01 0.253% * 0.2002% (0.22 0.02 0.02) = 0.001% HD22 ASN 88 - HN GLY 76 24.57 +/- 3.12 0.006% * 0.7596% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1177 (6.72, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 5.35, residual support = 10.3: QD TYR 5 - HN GLY 76 5.46 +/- 0.37 98.159% * 99.6279% (0.84 5.35 10.26) = 99.993% kept QD PHE 51 - HN GLY 76 10.98 +/- 0.83 1.841% * 0.3721% (0.84 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 1178 (8.20, 8.18, 110.89 ppm): 2 diagonal assignments: HN GLY 86 - HN GLY 86 (0.63) kept HN GLY 64 - HN GLY 64 (0.24) kept Peak 1180 (8.64, 8.18, 110.89 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.48, residual support = 45.9: T HN THR 85 - HN GLY 86 2.45 +/- 0.23 93.064% * 64.7494% (0.81 10.00 5.56 47.35) = 96.345% kept T HN VAL 84 - HN GLY 86 3.89 +/- 0.39 6.577% * 34.7543% (0.44 10.00 3.33 7.72) = 3.655% kept HN VAL 82 - HN GLY 86 8.39 +/- 0.44 0.072% * 0.0408% (0.51 1.00 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 64 7.09 +/- 0.90 0.275% * 0.0074% (0.09 1.00 0.02 0.02) = 0.000% T HN VAL 84 - HN GLY 64 14.59 +/- 1.28 0.003% * 0.1339% (0.17 10.00 0.02 0.02) = 0.000% T HN THR 85 - HN GLY 64 16.11 +/- 1.11 0.001% * 0.2494% (0.31 10.00 0.02 0.02) = 0.000% HN VAL 82 - HN GLY 64 13.68 +/- 1.15 0.004% * 0.0157% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 86 15.54 +/- 1.51 0.003% * 0.0193% (0.24 1.00 0.02 0.02) = 0.000% HN MET 1 - HN GLY 64 21.30 +/- 1.08 0.000% * 0.0083% (0.10 1.00 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 34.01 +/- 2.15 0.000% * 0.0216% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.51, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.372, support = 4.86, residual support = 21.5: HB3 ASP- 63 - HN GLY 64 3.14 +/- 0.75 98.316% * 96.6026% (0.37 4.86 21.53) = 99.992% kept QB MET 96 - HN GLY 86 15.35 +/- 4.42 1.281% * 0.5066% (0.47 0.02 0.02) = 0.007% HB3 ASP- 30 - HN GLY 64 9.53 +/- 1.19 0.234% * 0.4009% (0.38 0.02 0.02) = 0.001% QB MET 96 - HN GLY 64 17.10 +/- 8.19 0.136% * 0.1951% (0.18 0.02 0.02) = 0.000% HB3 ASP- 30 - HN GLY 86 19.17 +/- 1.46 0.005% * 1.0408% (0.98 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 86 13.87 +/- 1.64 0.024% * 0.1606% (0.15 0.02 0.02) = 0.000% HB3 ASP- 63 - HN GLY 86 19.31 +/- 1.53 0.004% * 1.0316% (0.97 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 64 23.33 +/- 1.29 0.001% * 0.0619% (0.06 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.02 A, kept. Peak 1182 (3.52, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 3.81, residual support = 21.8: O HA2 GLY 64 - HN GLY 64 2.43 +/- 0.20 99.999% * 99.7410% (0.37 10.0 3.81 21.77) = 100.000% kept HA2 GLY 64 - HN GLY 86 17.38 +/- 1.30 0.001% * 0.2590% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1183 (2.92, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.375, support = 4.86, residual support = 21.5: HB2 ASP- 63 - HN GLY 64 2.55 +/- 0.84 99.410% * 91.3176% (0.37 4.86 21.53) = 99.998% kept HB2 ASP- 30 - HN GLY 64 9.26 +/- 0.94 0.151% * 0.3756% (0.37 0.02 0.02) = 0.001% HB2 ASP- 70 - HN GLY 64 8.59 +/- 1.16 0.144% * 0.3756% (0.37 0.02 0.02) = 0.001% HE3 LYS+ 33 - HN GLY 64 9.44 +/- 0.93 0.134% * 0.2283% (0.23 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLY 86 13.32 +/- 1.31 0.028% * 0.5928% (0.59 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 64 10.43 +/- 1.20 0.079% * 0.1047% (0.10 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 86 13.74 +/- 1.80 0.029% * 0.2717% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 86 18.00 +/- 1.63 0.004% * 0.9432% (0.94 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLY 86 19.15 +/- 1.41 0.003% * 0.9752% (0.97 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLY 86 19.29 +/- 1.46 0.002% * 0.9752% (0.97 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLY 64 16.51 +/- 1.75 0.004% * 0.3475% (0.35 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 64 15.32 +/- 1.57 0.011% * 0.1047% (0.10 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLY 86 24.95 +/- 1.45 0.000% * 0.9752% (0.97 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLY 64 23.04 +/- 1.79 0.001% * 0.2435% (0.24 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLY 86 28.24 +/- 1.23 0.000% * 0.9022% (0.90 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLY 86 27.12 +/- 1.65 0.000% * 0.6322% (0.63 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 86 24.40 +/- 1.27 0.001% * 0.2717% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 64 25.79 +/- 1.63 0.000% * 0.3633% (0.36 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1184 (1.23, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 5.17, residual support = 47.3: QG2 THR 85 - HN GLY 86 2.71 +/- 0.61 96.199% * 99.0280% (0.90 5.17 47.35) = 99.995% kept HB3 LEU 61 - HN GLY 64 5.96 +/- 1.23 2.616% * 0.1033% (0.24 0.02 0.02) = 0.003% QG2 THR 10 - HN GLY 86 7.72 +/- 1.28 0.963% * 0.2449% (0.58 0.02 0.02) = 0.002% HB3 LEU 61 - HN GLY 86 15.02 +/- 2.38 0.024% * 0.2683% (0.63 0.02 0.02) = 0.000% HG LEU 31 - HN GLY 64 9.33 +/- 1.01 0.154% * 0.0316% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 13.30 +/- 1.55 0.031% * 0.0943% (0.22 0.02 0.02) = 0.000% QG2 THR 85 - HN GLY 64 14.70 +/- 1.20 0.010% * 0.1475% (0.35 0.02 0.02) = 0.000% HG LEU 31 - HN GLY 86 17.41 +/- 1.55 0.003% * 0.0821% (0.19 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1187 (0.84, 8.18, 110.89 ppm): 24 chemical-shift based assignments, quality = 0.922, support = 3.9, residual support = 7.64: QG1 VAL 84 - HN GLY 86 4.35 +/- 0.50 48.291% * 42.5046% (0.90 3.72 7.72) = 58.591% kept QG2 VAL 84 - HN GLY 86 4.76 +/- 0.38 27.380% * 51.8082% (0.97 4.23 7.72) = 40.490% kept HG LEU 71 - HN GLY 64 6.09 +/- 1.11 9.502% * 3.2044% (0.34 0.75 0.02) = 0.869% kept QG2 VAL 39 - HN GLY 86 7.55 +/- 1.20 3.518% * 0.2387% (0.94 0.02 0.02) = 0.024% QG2 THR 10 - HN GLY 86 7.72 +/- 1.28 3.198% * 0.1738% (0.69 0.02 0.02) = 0.016% QD2 LEU 61 - HN GLY 64 6.62 +/- 0.97 5.386% * 0.0212% (0.08 0.02 0.02) = 0.003% QG2 ILE 79 - HN GLY 64 9.59 +/- 1.24 0.603% * 0.0934% (0.37 0.02 0.02) = 0.002% QG2 ILE 9 - HN GLY 86 11.58 +/- 1.26 0.171% * 0.2340% (0.92 0.02 0.02) = 0.001% QD1 LEU 68 - HN GLY 64 9.76 +/- 1.07 0.445% * 0.0578% (0.23 0.02 0.02) = 0.001% QG2 VAL 84 - HN GLY 64 10.98 +/- 1.09 0.252% * 0.0944% (0.37 0.02 0.02) = 0.001% QG2 ILE 79 - HN GLY 86 12.53 +/- 0.69 0.079% * 0.2425% (0.96 0.02 0.02) = 0.001% QG1 VAL 84 - HN GLY 64 11.78 +/- 1.34 0.189% * 0.0880% (0.35 0.02 0.02) = 0.000% QG2 ILE 9 - HN GLY 64 13.41 +/- 1.90 0.126% * 0.0901% (0.36 0.02 0.02) = 0.000% QD1 ILE 9 - HN GLY 86 14.01 +/- 1.35 0.052% * 0.2146% (0.85 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLY 86 12.15 +/- 2.73 0.196% * 0.0551% (0.22 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 64 10.41 +/- 1.25 0.337% * 0.0238% (0.09 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 86 13.99 +/- 1.35 0.049% * 0.1302% (0.51 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 13.30 +/- 1.55 0.085% * 0.0669% (0.26 0.02 0.02) = 0.000% QD1 ILE 9 - HN GLY 64 13.35 +/- 1.14 0.066% * 0.0826% (0.33 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLY 64 15.36 +/- 1.30 0.030% * 0.0920% (0.36 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLY 86 17.88 +/- 0.85 0.010% * 0.1500% (0.59 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 64 16.10 +/- 1.56 0.022% * 0.0501% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HN GLY 86 21.02 +/- 1.38 0.004% * 0.2219% (0.87 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 86 17.64 +/- 0.82 0.010% * 0.0617% (0.24 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.39, 8.18, 110.89 ppm): 14 chemical-shift based assignments, quality = 0.216, support = 3.42, residual support = 129.7: HG LEU 28 - HN GLY 64 4.16 +/- 0.95 50.161% * 65.9521% (0.26 3.43 165.39) = 72.364% kept QB ALA 65 - HN GLY 64 4.19 +/- 0.57 47.688% * 26.4785% (0.10 3.40 36.10) = 27.621% kept QG2 THR 10 - HN GLY 86 7.72 +/- 1.28 1.973% * 0.3082% (0.21 0.02 0.02) = 0.013% HB3 LYS+ 58 - HN GLY 64 14.25 +/- 1.19 0.039% * 0.4687% (0.31 0.02 0.02) = 0.000% HG LEU 28 - HN GLY 86 16.57 +/- 1.59 0.017% * 0.9985% (0.67 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLY 64 16.28 +/- 1.39 0.017% * 0.4279% (0.29 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 13.30 +/- 1.55 0.053% * 0.1187% (0.08 0.02 0.02) = 0.000% QB ALA 65 - HN GLY 86 17.57 +/- 1.41 0.015% * 0.4042% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLY 86 21.03 +/- 1.24 0.003% * 1.2169% (0.82 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLY 64 14.59 +/- 1.27 0.028% * 0.1396% (0.09 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLY 86 19.16 +/- 1.08 0.006% * 0.3625% (0.24 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLY 86 26.59 +/- 1.03 0.001% * 1.1109% (0.75 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 86 59.10 +/-13.48 0.000% * 1.4536% (0.98 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 64 63.02 +/-11.31 0.000% * 0.5599% (0.38 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.51, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.363, support = 6.47, residual support = 165.4: QD1 LEU 28 - HN GLY 64 2.27 +/- 0.56 99.994% * 99.2042% (0.36 6.47 165.39) = 100.000% kept QD1 LEU 28 - HN GLY 86 13.97 +/- 1.56 0.006% * 0.7958% (0.94 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1191 (7.99, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.355, support = 5.84, residual support = 36.1: T HN ALA 65 - HN GLY 64 2.82 +/- 0.54 99.364% * 96.8587% (0.36 10.00 5.84 36.10) = 99.999% kept HD21 ASN 12 - HN GLY 86 7.43 +/- 1.08 0.622% * 0.1505% (0.55 1.00 0.02 0.02) = 0.001% T HN ALA 65 - HN GLY 86 19.42 +/- 1.08 0.002% * 2.5148% (0.92 10.00 0.02 0.02) = 0.000% HN ALA 24 - HN GLY 64 14.39 +/- 1.08 0.009% * 0.0703% (0.26 1.00 0.02 0.02) = 0.000% HD21 ASN 12 - HN GLY 64 18.43 +/- 1.56 0.002% * 0.0580% (0.21 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN GLY 86 26.11 +/- 1.03 0.000% * 0.1826% (0.67 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 86 40.65 +/- 9.08 0.000% * 0.1192% (0.44 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 64 43.18 +/- 8.37 0.000% * 0.0459% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 1193 (6.63, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 2.95, residual support = 180.8: O T HE22 GLN 49 - HE21 GLN 49 1.73 +/- 0.00 100.000% *100.0000% (0.78 10.0 10.00 2.95 180.83) = 100.000% kept Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.04, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.769, support = 4.57, residual support = 180.8: O HG3 GLN 49 - HE21 GLN 49 3.00 +/- 0.57 95.548% * 99.2779% (0.77 10.0 4.57 180.83) = 99.998% kept HG3 GLU- 60 - HE21 GLN 49 7.50 +/- 3.12 3.814% * 0.0471% (0.36 1.0 0.02 5.95) = 0.002% HB ILE 79 - HE21 GLN 49 10.00 +/- 1.01 0.124% * 0.0840% (0.65 1.0 0.02 4.69) = 0.000% HG3 MET 46 - HE21 GLN 49 9.74 +/- 1.05 0.228% * 0.0292% (0.23 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HE21 GLN 49 10.12 +/- 1.58 0.225% * 0.0208% (0.16 1.0 0.02 0.02) = 0.000% QB MET 18 - HE21 GLN 49 13.81 +/- 1.51 0.022% * 0.0969% (0.75 1.0 0.02 0.02) = 0.000% QG MET 96 - HE21 GLN 49 19.18 +/- 3.55 0.004% * 0.1049% (0.81 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HE21 GLN 49 21.58 +/- 4.88 0.006% * 0.0840% (0.65 1.0 0.02 0.02) = 0.000% HB VAL 97 - HE21 GLN 49 21.23 +/- 4.55 0.004% * 0.1040% (0.81 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 49 14.16 +/- 1.57 0.012% * 0.0184% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 49 16.19 +/- 1.45 0.008% * 0.0184% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HE21 GLN 49 17.05 +/- 0.84 0.004% * 0.0234% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 114 - HE21 GLN 49 57.67 +/-13.07 0.000% * 0.0910% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.02 A, kept. Peak 1195 (2.23, 7.44, 110.47 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 4.14, residual support = 180.8: O HG2 GLN 49 - HE21 GLN 49 3.11 +/- 0.65 99.605% * 99.6874% (0.73 10.0 4.14 180.83) = 100.000% kept HG2 MET 46 - HE21 GLN 49 9.06 +/- 1.25 0.378% * 0.0964% (0.70 1.0 0.02 0.02) = 0.000% QG GLU- 94 - HE21 GLN 49 17.11 +/- 3.83 0.011% * 0.1090% (0.80 1.0 0.02 0.02) = 0.000% HG3 GLU- 36 - HE21 GLN 49 18.45 +/- 1.06 0.004% * 0.0309% (0.23 1.0 0.02 0.02) = 0.000% HG2 PRO 23 - HE21 GLN 49 21.83 +/- 1.16 0.001% * 0.0764% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.71, 7.44, 110.47 ppm): 6 chemical-shift based assignments, quality = 0.784, support = 1.85, residual support = 37.9: QD1 LEU 57 - HE21 GLN 49 4.22 +/- 1.71 65.332% * 55.5833% (0.81 2.00 43.61) = 85.010% kept QG1 VAL 82 - HE21 GLN 49 5.34 +/- 1.21 25.886% * 20.7190% (0.59 1.03 5.39) = 12.556% kept QD1 ILE 79 - HE21 GLN 49 7.41 +/- 1.32 4.603% * 22.3987% (0.81 0.81 4.69) = 2.414% kept QG2 THR 10 - HE21 GLN 49 8.04 +/- 2.02 3.906% * 0.1886% (0.28 0.02 0.02) = 0.017% QG2 VAL 73 - HE21 GLN 49 10.48 +/- 1.25 0.266% * 0.5546% (0.81 0.02 0.02) = 0.003% QG2 VAL 4 - HE21 GLN 49 19.24 +/- 1.01 0.006% * 0.5558% (0.81 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.01 A, kept. Peak 1197 (0.14, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.558, support = 4.83, residual support = 43.6: QD2 LEU 57 - HE21 GLN 49 3.68 +/- 1.34 100.000% *100.0000% (0.56 4.83 43.61) = 100.000% kept Distance limit 4.49 A violated in 2 structures by 0.25 A, kept. Peak 1198 (7.43, 7.44, 110.47 ppm): 1 diagonal assignment: HE21 GLN 49 - HE21 GLN 49 (0.78) kept Peak 1199 (1.61, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.613, support = 4.71, residual support = 178.1: HB3 GLN 49 - HE21 GLN 49 3.63 +/- 0.81 64.497% * 84.9104% (0.62 4.77 180.83) = 98.150% kept HB2 LEU 57 - HE21 GLN 49 6.64 +/- 1.67 6.576% * 11.9079% (0.28 1.50 43.61) = 1.403% kept HG2 ARG+ 47 - HE21 GLN 49 5.68 +/- 1.88 20.996% * 1.1551% (0.18 0.22 3.61) = 0.435% HB2 ARG+ 47 - HE21 GLN 49 6.04 +/- 1.41 7.036% * 0.0718% (0.13 0.02 3.61) = 0.009% HB3 LYS+ 58 - HE21 GLN 49 9.01 +/- 1.24 0.469% * 0.1447% (0.25 0.02 0.02) = 0.001% QD LYS+ 58 - HE21 GLN 49 9.78 +/- 1.43 0.311% * 0.0921% (0.16 0.02 0.02) = 0.001% QD LYS+ 66 - HE21 GLN 49 14.22 +/- 2.64 0.058% * 0.3727% (0.65 0.02 0.02) = 0.000% HB VAL 73 - HE21 GLN 49 13.28 +/- 1.60 0.040% * 0.2449% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 33 - HE21 GLN 49 17.45 +/- 2.00 0.008% * 0.2266% (0.40 0.02 0.02) = 0.000% HB3 LEU 37 - HE21 GLN 49 21.25 +/- 1.21 0.002% * 0.4562% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 34 - HE21 GLN 49 19.44 +/- 1.29 0.004% * 0.1588% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 34 - HE21 GLN 49 19.24 +/- 0.98 0.004% * 0.1294% (0.23 0.02 0.02) = 0.000% QB ARG+ 115 - HE21 GLN 49 54.09 +/-12.46 0.000% * 0.1294% (0.23 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1201 (1.87, 7.44, 110.47 ppm): 12 chemical-shift based assignments, quality = 0.716, support = 2.09, residual support = 5.8: QB GLU- 60 - HE21 GLN 49 5.68 +/- 3.02 57.473% * 63.7435% (0.77 2.21 5.95) = 88.276% kept HB VAL 82 - HE21 GLN 49 6.85 +/- 1.99 32.225% * 13.0514% (0.28 1.25 5.39) = 10.134% kept HB2 LYS+ 58 - HE21 GLN 49 10.02 +/- 1.12 3.192% * 19.7755% (0.59 0.89 0.02) = 1.521% kept QB GLU- 89 - HE21 GLN 49 11.40 +/- 4.72 4.538% * 0.4884% (0.65 0.02 0.02) = 0.053% QB LYS+ 32 - HE21 GLN 49 10.29 +/- 0.79 1.427% * 0.2080% (0.28 0.02 0.02) = 0.007% HG3 PRO 17 - HE21 GLN 49 12.73 +/- 2.72 0.772% * 0.2289% (0.30 0.02 0.02) = 0.004% HB VAL 39 - HE21 GLN 49 14.57 +/- 1.44 0.179% * 0.5290% (0.70 0.02 0.02) = 0.002% HB2 LYS+ 69 - HE21 GLN 49 19.37 +/- 1.70 0.052% * 0.5886% (0.78 0.02 0.02) = 0.001% QB GLU- 98 - HE21 GLN 49 20.36 +/- 4.42 0.026% * 0.5886% (0.78 0.02 0.02) = 0.000% HG3 GLU- 3 - HE21 GLN 49 21.77 +/- 1.66 0.023% * 0.3209% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE21 GLN 49 16.88 +/- 0.84 0.078% * 0.0825% (0.11 0.02 0.02) = 0.000% QB GLU- 101 - HE21 GLN 49 24.72 +/- 5.68 0.015% * 0.3945% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.29 A, kept. Peak 1204 (2.37, 7.44, 110.47 ppm): 2 chemical-shift based assignments, quality = 0.25, support = 2.32, residual support = 5.94: HG2 GLU- 60 - HE21 GLN 49 7.37 +/- 3.64 79.900% * 99.4520% (0.25 2.33 5.95) = 99.862% kept HB3 ASP- 55 - HE21 GLN 49 12.29 +/- 1.99 20.100% * 0.5480% (0.16 0.02 0.02) = 0.138% Distance limit 5.50 A violated in 11 structures by 2.59 A, kept. Peak 1205 (7.43, 6.64, 110.46 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 2.95, residual support = 180.8: O HE21 GLN 49 - HE22 GLN 49 1.73 +/- 0.00 100.000% * 99.8442% (0.88 10.0 2.95 180.83) = 100.000% kept HN MET 26 - HE22 GLN 49 20.14 +/- 1.19 0.000% * 0.0618% (0.54 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HE22 GLN 49 66.39 +/-16.81 0.000% * 0.0940% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1206 (2.03, 6.64, 110.46 ppm): 14 chemical-shift based assignments, quality = 0.827, support = 4.57, residual support = 180.8: O HG3 GLN 49 - HE22 GLN 49 3.59 +/- 0.44 93.657% * 99.2270% (0.83 10.0 4.57 180.83) = 99.997% kept HG3 GLU- 60 - HE22 GLN 49 7.78 +/- 2.49 5.238% * 0.0523% (0.44 1.0 0.02 5.95) = 0.003% HB ILE 79 - HE22 GLN 49 10.81 +/- 0.99 0.169% * 0.0898% (0.75 1.0 0.02 4.69) = 0.000% HB2 GLN 56 - HE22 GLN 49 9.79 +/- 1.76 0.556% * 0.0188% (0.16 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HE22 GLN 49 10.36 +/- 1.32 0.220% * 0.0332% (0.28 1.0 0.02 0.02) = 0.000% QB MET 18 - HE22 GLN 49 14.55 +/- 1.64 0.032% * 0.1017% (0.85 1.0 0.02 0.02) = 0.000% HB VAL 97 - HE22 GLN 49 21.62 +/- 4.68 0.012% * 0.1073% (0.89 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HE22 GLN 49 22.03 +/- 4.96 0.014% * 0.0898% (0.75 1.0 0.02 0.02) = 0.000% QG MET 96 - HE22 GLN 49 19.50 +/- 3.61 0.009% * 0.1073% (0.89 1.0 0.02 0.02) = 0.000% HB ILE 9 - HE22 GLN 49 14.13 +/- 2.18 0.051% * 0.0166% (0.14 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 49 14.88 +/- 1.12 0.024% * 0.0166% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HE22 GLN 49 17.84 +/- 0.87 0.007% * 0.0268% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 49 17.02 +/- 1.61 0.011% * 0.0166% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 114 - HE22 GLN 49 57.86 +/-13.51 0.000% * 0.0964% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1207 (6.63, 6.64, 110.46 ppm): 1 diagonal assignment: HE22 GLN 49 - HE22 GLN 49 (0.86) kept Peak 1208 (2.23, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.735, support = 4.13, residual support = 180.8: O HG2 GLN 49 - HE22 GLN 49 3.65 +/- 0.51 62.512% * 96.2964% (0.75 10.0 4.12 180.83) = 97.948% kept HB2 GLN 49 - HE22 GLN 49 4.13 +/- 0.68 37.232% * 3.3866% (0.12 1.0 4.34 180.83) = 2.052% kept HG2 MET 46 - HE22 GLN 49 9.70 +/- 1.44 0.235% * 0.1064% (0.83 1.0 0.02 0.02) = 0.000% QG GLU- 94 - HE22 GLN 49 17.31 +/- 3.79 0.017% * 0.1150% (0.89 1.0 0.02 0.02) = 0.000% HG2 PRO 23 - HE22 GLN 49 22.63 +/- 0.92 0.001% * 0.0699% (0.54 1.0 0.02 0.02) = 0.000% HG3 GLU- 36 - HE22 GLN 49 19.13 +/- 1.19 0.003% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1209 (0.14, 6.64, 110.46 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.04, residual support = 43.6: QD2 LEU 57 - HE22 GLN 49 3.60 +/- 1.30 100.000% *100.0000% (0.68 5.04 43.61) = 100.000% kept Distance limit 4.65 A violated in 1 structures by 0.19 A, kept. Peak 1210 (0.70, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.05, residual support = 33.7: QD1 LEU 57 - HE22 GLN 49 3.86 +/- 1.84 70.680% * 48.3301% (0.85 2.00 43.61) = 74.085% kept QG1 VAL 82 - HE22 GLN 49 5.40 +/- 1.34 23.847% * 50.0428% (0.80 2.18 5.39) = 25.882% kept QD1 ILE 79 - HE22 GLN 49 7.99 +/- 1.27 1.714% * 0.4833% (0.85 0.02 4.69) = 0.018% QG2 THR 10 - HE22 GLN 49 8.55 +/- 2.25 3.592% * 0.1674% (0.29 0.02 0.02) = 0.013% QG2 VAL 73 - HE22 GLN 49 11.06 +/- 1.27 0.163% * 0.4931% (0.86 0.02 0.02) = 0.002% QG2 VAL 4 - HE22 GLN 49 19.90 +/- 0.93 0.004% * 0.4833% (0.85 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1211 (1.60, 6.64, 110.46 ppm): 11 chemical-shift based assignments, quality = 0.878, support = 4.57, residual support = 172.6: HB3 GLN 49 - HE22 GLN 49 4.08 +/- 0.93 65.283% * 78.5822% (0.89 4.77 180.83) = 94.174% kept HB2 LEU 57 - HE22 GLN 49 6.27 +/- 1.80 15.669% * 17.9689% (0.65 1.50 43.61) = 5.168% kept HG2 ARG+ 47 - HE22 GLN 49 5.88 +/- 1.55 17.060% * 2.0822% (0.51 0.22 3.61) = 0.652% kept QD LYS+ 58 - HE22 GLN 49 9.92 +/- 1.45 0.811% * 0.1736% (0.47 0.02 0.02) = 0.003% HB3 LYS+ 58 - HE22 GLN 49 9.36 +/- 1.21 0.928% * 0.1182% (0.32 0.02 0.02) = 0.002% QD LYS+ 66 - HE22 GLN 49 14.49 +/- 2.44 0.161% * 0.3299% (0.90 0.02 0.02) = 0.001% HB VAL 73 - HE22 GLN 49 13.91 +/- 1.52 0.064% * 0.0653% (0.18 0.02 0.02) = 0.000% HB3 LEU 37 - HE22 GLN 49 22.02 +/- 1.39 0.003% * 0.2959% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 33 - HE22 GLN 49 18.02 +/- 1.86 0.014% * 0.0578% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 34 - HE22 GLN 49 19.99 +/- 1.06 0.006% * 0.1125% (0.31 0.02 0.02) = 0.000% QB ARG+ 115 - HE22 GLN 49 54.24 +/-12.86 0.000% * 0.2134% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.88, 6.64, 110.46 ppm): 12 chemical-shift based assignments, quality = 0.722, support = 0.871, residual support = 5.72: QB GLU- 60 - HE22 GLN 49 5.97 +/- 2.57 54.989% * 50.1761% (0.78 0.91 5.95) = 88.572% kept HB VAL 82 - HE22 GLN 49 7.12 +/- 2.20 33.265% * 7.8084% (0.22 0.49 5.39) = 8.338% kept HB2 LYS+ 58 - HE22 GLN 49 10.35 +/- 1.18 2.524% * 34.5415% (0.54 0.90 0.02) = 2.799% kept QB GLU- 89 - HE22 GLN 49 11.27 +/- 4.73 7.140% * 1.1412% (0.80 0.02 0.02) = 0.262% QB LYS+ 32 - HE22 GLN 49 10.89 +/- 0.72 1.322% * 0.3173% (0.22 0.02 0.02) = 0.013% HB VAL 39 - HE22 GLN 49 15.26 +/- 1.59 0.170% * 1.2037% (0.85 0.02 0.02) = 0.007% HG3 PRO 17 - HE22 GLN 49 13.44 +/- 2.68 0.385% * 0.3538% (0.25 0.02 0.02) = 0.004% HB2 LYS+ 69 - HE22 GLN 49 19.92 +/- 1.66 0.052% * 1.1412% (0.80 0.02 0.02) = 0.002% QB GLU- 98 - HE22 GLN 49 20.75 +/- 4.44 0.030% * 1.2696% (0.89 0.02 0.02) = 0.001% HB3 LYS+ 33 - HE22 GLN 49 17.52 +/- 0.77 0.081% * 0.2518% (0.18 0.02 0.02) = 0.001% HG3 GLU- 3 - HE22 GLN 49 22.44 +/- 1.61 0.023% * 0.8231% (0.58 0.02 0.02) = 0.001% QB GLU- 101 - HE22 GLN 49 25.15 +/- 5.60 0.017% * 0.9724% (0.68 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 4 structures by 0.34 A, kept. Peak 1220 (4.42, 8.18, 110.29 ppm): 7 chemical-shift based assignments, quality = 0.861, support = 4.33, residual support = 18.3: O HA TYR 107 - HN GLY 108 2.78 +/- 0.58 99.974% * 99.5549% (0.86 10.0 4.33 18.27) = 100.000% kept HA SER 103 - HN GLY 108 15.07 +/- 1.14 0.010% * 0.0998% (0.86 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLY 108 16.51 +/- 1.11 0.006% * 0.0978% (0.85 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN GLY 108 44.86 +/-13.79 0.005% * 0.0410% (0.35 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN GLY 108 46.81 +/-13.33 0.004% * 0.0565% (0.49 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN GLY 108 44.39 +/-10.53 0.001% * 0.0605% (0.52 1.0 0.02 0.02) = 0.000% HB THR 42 - HN GLY 108 36.68 +/- 7.70 0.000% * 0.0895% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1221 (8.18, 8.18, 110.29 ppm): 1 diagonal assignment: HN GLY 108 - HN GLY 108 (0.80) kept Peak 1229 (4.80, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.707, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLY 108 42.46 +/-10.24 38.803% * 85.0687% (0.86 0.02 0.02) = 78.320% kept HA ASN 12 - HN GLY 108 39.47 +/-12.22 61.197% * 14.9313% (0.15 0.02 0.02) = 21.680% kept Distance limit 4.12 A violated in 20 structures by 31.34 A, eliminated. Peak unassigned. Peak 1231 (8.42, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 6.41, residual support = 41.5: T HN ALA 13 - HN THR 14 2.08 +/- 0.37 99.999% * 99.2256% (0.86 10.00 6.41 41.51) = 100.000% kept HN SER 95 - HN THR 14 18.22 +/- 3.68 0.000% * 0.1008% (0.88 1.00 0.02 0.02) = 0.000% HN GLU- 98 - HN THR 14 21.11 +/- 5.66 0.001% * 0.0500% (0.44 1.00 0.02 0.02) = 0.000% T HN ARG+ 110 - HN THR 14 43.90 +/-12.47 0.000% * 0.6236% (0.54 10.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1232 (7.32, 7.32, 110.15 ppm): 1 diagonal assignment: HN THR 14 - HN THR 14 (0.89) kept Peak 1233 (1.42, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 5.16, residual support = 39.6: QB ALA 13 - HN THR 14 3.11 +/- 0.32 68.456% * 87.7726% (0.88 5.21 41.51) = 94.695% kept QG2 THR 10 - HN THR 14 4.12 +/- 1.65 31.448% * 10.7036% (0.14 4.11 6.26) = 5.305% kept HG13 ILE 9 - HN THR 14 9.94 +/- 1.02 0.078% * 0.1289% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN THR 14 12.80 +/- 1.83 0.014% * 0.0955% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 14 18.30 +/- 1.18 0.001% * 0.3344% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN THR 14 19.55 +/- 1.38 0.001% * 0.3434% (0.89 0.02 0.02) = 0.000% QB ALA 65 - HN THR 14 19.54 +/- 1.95 0.001% * 0.2222% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN THR 14 23.43 +/- 1.54 0.000% * 0.3314% (0.86 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN THR 14 22.53 +/- 1.14 0.000% * 0.0680% (0.18 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1234 (4.50, 7.32, 110.15 ppm): 10 chemical-shift based assignments, quality = 0.794, support = 3.78, residual support = 40.7: O HA THR 14 - HN THR 14 2.92 +/- 0.02 63.391% * 62.6632% (0.88 10.0 3.72 41.08) = 82.564% kept O HA ALA 13 - HN THR 14 3.38 +/- 0.30 28.730% * 26.2820% (0.37 10.0 4.08 41.51) = 15.694% kept HB THR 11 - HN THR 14 4.85 +/- 0.82 7.778% * 10.7744% (0.75 1.0 4.04 15.72) = 1.742% kept HA ASP- 93 - HN THR 14 16.30 +/- 4.02 0.026% * 0.0605% (0.85 1.0 0.02 0.02) = 0.000% HA THR 41 - HN THR 14 10.65 +/- 1.43 0.045% * 0.0263% (0.37 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN THR 14 14.74 +/- 4.19 0.020% * 0.0555% (0.78 1.0 0.02 0.02) = 0.000% HA MET 96 - HN THR 14 20.11 +/- 4.81 0.002% * 0.0634% (0.89 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 14 13.81 +/- 1.01 0.007% * 0.0087% (0.12 1.0 0.02 0.02) = 0.000% HA THR 62 - HN THR 14 19.10 +/- 2.51 0.001% * 0.0464% (0.65 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN THR 14 21.92 +/- 0.49 0.000% * 0.0197% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.12, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.81, support = 4.24, residual support = 26.6: QG2 THR 14 - HN THR 14 3.24 +/- 0.76 49.853% * 42.8042% (0.89 4.18 41.08) = 56.668% kept QG2 THR 10 - HN THR 14 4.12 +/- 1.65 37.465% * 37.0871% (0.78 4.11 6.26) = 36.899% kept QG2 THR 11 - HN THR 14 4.36 +/- 0.44 12.631% * 19.1812% (0.30 5.45 15.72) = 6.434% kept HG3 ARG+ 78 - HN THR 14 12.79 +/- 1.80 0.018% * 0.1953% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 14 12.13 +/- 1.14 0.017% * 0.0925% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 14 13.92 +/- 0.89 0.008% * 0.2023% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 14 14.57 +/- 1.08 0.008% * 0.0362% (0.16 0.02 0.02) = 0.000% HB3 LEU 68 - HN THR 14 20.14 +/- 0.84 0.001% * 0.1953% (0.85 0.02 0.02) = 0.000% QG2 THR 2 - HN THR 14 23.37 +/- 1.22 0.000% * 0.2060% (0.89 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1236 (4.80, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.876, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 14 13.77 +/- 1.22 100.000% *100.0000% (0.88 0.02 0.02) = 100.000% kept Distance limit 4.85 A violated in 20 structures by 8.92 A, eliminated. Peak unassigned. Peak 1237 (4.18, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 4.69, residual support = 41.1: O HB THR 14 - HN THR 14 2.65 +/- 0.53 99.726% * 99.3101% (0.68 10.0 4.69 41.08) = 100.000% kept HA GLU- 89 - HN THR 14 12.77 +/- 4.61 0.172% * 0.1085% (0.75 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN THR 14 10.88 +/- 1.16 0.061% * 0.0736% (0.51 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN THR 14 12.43 +/- 1.38 0.020% * 0.1085% (0.75 1.0 0.02 0.02) = 0.000% HA THR 85 - HN THR 14 13.32 +/- 1.10 0.015% * 0.0993% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 14 21.80 +/- 5.70 0.005% * 0.0841% (0.58 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 14 19.79 +/- 1.18 0.001% * 0.0633% (0.44 1.0 0.02 0.02) = 0.000% HA THR 2 - HN THR 14 27.74 +/- 0.85 0.000% * 0.0583% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 14 64.29 +/-15.83 0.000% * 0.0944% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1239 (4.41, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.803, support = 0.02, residual support = 0.02: HB THR 42 - HN THR 14 12.83 +/- 0.95 65.788% * 14.8265% (0.82 0.02 0.02) = 69.669% kept HA GLN 56 - HN THR 14 19.01 +/- 2.12 9.176% * 15.7434% (0.88 0.02 0.02) = 10.319% kept HA1 GLY 59 - HN THR 14 18.62 +/- 2.01 8.524% * 15.9193% (0.89 0.02 0.02) = 9.692% kept HA SER 103 - HN THR 14 28.57 +/- 9.32 5.841% * 11.0327% (0.61 0.02 0.02) = 4.603% kept HA ASP- 30 - HN THR 14 17.97 +/- 0.82 8.742% * 7.2008% (0.40 0.02 0.02) = 4.496% kept HA ASP- 70 - HN THR 14 25.84 +/- 0.85 1.021% * 8.4503% (0.47 0.02 0.02) = 0.617% kept HA TYR 107 - HN THR 14 37.81 +/-11.69 0.689% * 10.3902% (0.58 0.02 0.02) = 0.512% kept HA SER 113 - HN THR 14 51.64 +/-13.56 0.056% * 12.8610% (0.72 0.02 0.02) = 0.052% HA ARG+ 110 - HN THR 14 44.73 +/-12.51 0.161% * 3.5758% (0.20 0.02 0.02) = 0.041% Distance limit 5.50 A violated in 20 structures by 6.38 A, eliminated. Peak unassigned. Peak 1240 (8.03, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 0.02, residual support = 0.02: HN ASP- 44 - HN THR 14 12.45 +/- 0.82 66.885% * 39.0937% (0.82 0.02 0.02) = 76.202% kept HN LYS+ 92 - HN THR 14 15.98 +/- 4.56 30.882% * 25.6864% (0.54 0.02 0.02) = 23.117% kept HN ALA 24 - HN THR 14 23.02 +/- 0.62 1.907% * 9.4285% (0.20 0.02 0.02) = 0.524% kept HN LYS+ 109 - HN THR 14 40.85 +/-12.09 0.294% * 17.4105% (0.37 0.02 0.02) = 0.149% HN VAL 114 - HN THR 14 53.41 +/-13.93 0.031% * 8.3809% (0.18 0.02 0.02) = 0.008% Distance limit 5.43 A violated in 20 structures by 5.96 A, eliminated. Peak unassigned. Peak 1242 (5.66, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.276, support = 0.02, residual support = 0.02: HA HIS 80 - HN THR 14 8.49 +/- 1.16 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.47 A violated in 19 structures by 3.02 A, eliminated. Peak unassigned. Peak 1244 (0.97, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.869, support = 4.11, residual support = 6.26: QG2 THR 10 - HN THR 14 4.12 +/- 1.65 85.251% * 98.8647% (0.87 4.11 6.26) = 99.945% kept QG2 THR 41 - HN THR 14 7.36 +/- 1.88 12.062% * 0.2796% (0.51 0.02 0.02) = 0.040% QG2 VAL 43 - HN THR 14 9.11 +/- 1.26 2.626% * 0.4672% (0.85 0.02 0.02) = 0.015% HG LEU 57 - HN THR 14 17.36 +/- 1.96 0.052% * 0.2031% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 14 23.64 +/- 0.83 0.009% * 0.1854% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.31 A, kept. Peak 1245 (4.54, 7.71, 110.13 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.71, residual support = 41.6: O HA THR 41 - HN THR 42 3.12 +/- 0.25 98.997% * 99.1315% (0.54 10.0 3.71 41.57) = 99.999% kept HB THR 10 - HN THR 42 9.59 +/- 2.90 0.525% * 0.0991% (0.54 1.0 0.02 0.02) = 0.001% HA SER 45 - HN THR 42 8.55 +/- 0.65 0.265% * 0.1577% (0.85 1.0 0.02 5.86) = 0.000% HB THR 11 - HN THR 42 11.57 +/- 2.62 0.186% * 0.0364% (0.20 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN THR 42 15.84 +/- 2.74 0.012% * 0.1602% (0.87 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 42 16.27 +/- 1.31 0.006% * 0.1546% (0.84 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN THR 42 20.87 +/- 5.39 0.006% * 0.1418% (0.77 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN THR 42 21.04 +/- 1.05 0.001% * 0.1187% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.04 A, kept. Peak 1246 (1.19, 7.71, 110.13 ppm): 7 chemical-shift based assignments, quality = 0.817, support = 5.19, residual support = 27.9: QG2 THR 42 - HN THR 42 3.36 +/- 0.12 97.685% * 98.5980% (0.82 5.19 27.93) = 99.993% kept QG2 THR 10 - HN THR 42 7.59 +/- 1.93 2.275% * 0.2940% (0.63 0.02 0.02) = 0.007% HG13 ILE 48 - HN THR 42 12.76 +/- 1.09 0.038% * 0.4109% (0.88 0.02 0.02) = 0.000% HB3 LEU 57 - HN THR 42 22.26 +/- 1.26 0.001% * 0.1546% (0.33 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN THR 42 26.30 +/- 1.21 0.000% * 0.0815% (0.18 0.02 0.02) = 0.000% QG2 THR 111 - HN THR 42 37.11 +/- 8.08 0.000% * 0.0917% (0.20 0.02 0.02) = 0.000% QG LYS+ 118 - HN THR 42 56.55 +/-10.57 0.000% * 0.3693% (0.79 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.05 A, kept. Peak 1247 (3.87, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 3.77, residual support = 40.0: HB THR 41 - HN THR 42 4.01 +/- 0.44 87.096% * 61.7985% (0.89 3.83 41.57) = 96.070% kept HA VAL 39 - HN THR 42 6.82 +/- 0.99 6.020% * 36.4447% (0.88 2.28 2.60) = 3.916% kept HB3 SER 45 - HN THR 42 8.12 +/- 0.99 1.766% * 0.2344% (0.64 0.02 5.86) = 0.007% HA LYS+ 33 - HN THR 42 7.13 +/- 0.52 3.446% * 0.0719% (0.20 0.02 0.02) = 0.004% HA VAL 38 - HN THR 42 8.56 +/- 1.19 1.470% * 0.0565% (0.16 0.02 0.02) = 0.001% QB SER 95 - HN THR 42 15.68 +/- 4.33 0.124% * 0.3229% (0.89 0.02 0.02) = 0.001% QB SER 103 - HN THR 42 22.70 +/- 5.11 0.024% * 0.0996% (0.27 0.02 0.02) = 0.000% HD2 PRO 17 - HN THR 42 16.82 +/- 1.51 0.020% * 0.1212% (0.33 0.02 0.02) = 0.000% HA LEU 68 - HN THR 42 19.81 +/- 0.97 0.007% * 0.2344% (0.64 0.02 0.02) = 0.000% HA1 GLY 64 - HN THR 42 16.28 +/- 1.14 0.023% * 0.0565% (0.16 0.02 0.02) = 0.000% HB3 SER 67 - HN THR 42 22.23 +/- 1.11 0.004% * 0.2697% (0.74 0.02 0.02) = 0.000% HA1 GLY 108 - HN THR 42 37.83 +/- 8.05 0.000% * 0.2895% (0.79 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.38 A, kept. Peak 1248 (7.71, 7.71, 110.13 ppm): 1 diagonal assignment: HN THR 42 - HN THR 42 (0.89) kept Peak 1249 (0.97, 7.71, 110.13 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 4.92, residual support = 42.0: QG2 THR 41 - HN THR 42 3.02 +/- 0.78 86.981% * 46.5926% (0.61 5.07 41.57) = 86.465% kept QG2 VAL 43 - HN THR 42 4.85 +/- 0.61 11.967% * 52.9891% (0.88 4.00 44.68) = 13.529% kept QG2 THR 10 - HN THR 42 7.59 +/- 1.93 1.051% * 0.2612% (0.86 0.02 0.02) = 0.006% HG LEU 57 - HN THR 42 21.22 +/- 1.08 0.001% * 0.0826% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 42 25.81 +/- 1.14 0.000% * 0.0744% (0.25 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 1250 (4.08, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.362, support = 3.58, residual support = 3.9: HA1 GLY 40 - HN THR 42 4.57 +/- 1.32 77.118% * 51.2082% (0.25 4.23 3.37) = 78.816% kept HB2 SER 45 - HN THR 42 6.62 +/- 1.01 22.872% * 46.4079% (0.79 1.19 5.86) = 21.184% kept HA1 GLY 25 - HN THR 42 22.44 +/- 0.73 0.005% * 0.8692% (0.88 0.02 0.02) = 0.000% HA THR 106 - HN THR 42 32.93 +/- 7.21 0.003% * 0.4932% (0.50 0.02 0.02) = 0.000% HB THR 106 - HN THR 42 33.56 +/- 7.04 0.002% * 0.5284% (0.54 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 42 66.54 +/-13.30 0.000% * 0.4932% (0.50 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.12 A, kept. Peak 1251 (8.90, 7.71, 110.13 ppm): 2 chemical-shift based assignments, quality = 0.794, support = 4.97, residual support = 44.7: HN VAL 43 - HN THR 42 3.00 +/- 0.61 99.997% * 99.8471% (0.79 4.97 44.68) = 100.000% kept HN LEU 7 - HN THR 42 17.95 +/- 1.07 0.003% * 0.1529% (0.30 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1253 (7.31, 7.71, 110.13 ppm): 4 chemical-shift based assignments, quality = 0.332, support = 5.65, residual support = 41.6: HN THR 41 - HN THR 42 2.50 +/- 0.95 99.465% * 98.7089% (0.33 5.65 41.57) = 99.998% kept HN THR 14 - HN THR 42 10.73 +/- 1.04 0.128% * 0.8599% (0.82 0.02 0.02) = 0.001% HN VAL 38 - HN THR 42 6.80 +/- 1.11 0.385% * 0.1437% (0.14 0.02 0.02) = 0.001% HE1 HIS 80 - HN THR 42 14.36 +/- 1.04 0.021% * 0.2875% (0.27 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1254 (0.83, 7.71, 110.13 ppm): 11 chemical-shift based assignments, quality = 0.568, support = 2.74, residual support = 2.57: QG2 VAL 39 - HN THR 42 4.34 +/- 0.95 74.248% * 86.5677% (0.57 2.77 2.60) = 98.983% kept QD2 LEU 37 - HN THR 42 7.13 +/- 1.31 6.968% * 7.7291% (0.18 0.81 0.02) = 0.829% kept QG2 THR 10 - HN THR 42 7.59 +/- 1.93 11.481% * 0.6525% (0.60 0.02 0.02) = 0.115% QG2 ILE 9 - HN THR 42 8.58 +/- 1.62 2.702% * 0.5869% (0.54 0.02 0.02) = 0.024% QG2 VAL 84 - HN THR 42 9.09 +/- 0.96 1.784% * 0.8394% (0.77 0.02 0.02) = 0.023% QG1 VAL 84 - HN THR 42 9.16 +/- 1.07 1.960% * 0.5479% (0.50 0.02 0.02) = 0.017% QG2 ILE 79 - HN THR 42 11.87 +/- 0.93 0.263% * 0.8678% (0.79 0.02 0.02) = 0.004% QD1 ILE 9 - HN THR 42 11.01 +/- 0.89 0.387% * 0.4710% (0.43 0.02 0.02) = 0.003% QD2 LEU 61 - HN THR 42 14.14 +/- 2.68 0.144% * 0.5479% (0.50 0.02 0.02) = 0.001% QD1 LEU 68 - HN THR 42 15.02 +/- 0.90 0.053% * 0.2413% (0.22 0.02 0.02) = 0.000% HG LEU 71 - HN THR 42 20.07 +/- 0.96 0.010% * 0.9485% (0.87 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 1 structures by 0.05 A, kept. Peak 1258 (1.76, 7.71, 110.13 ppm): 9 chemical-shift based assignments, quality = 0.587, support = 0.0199, residual support = 0.0199: HB2 LEU 37 - HN THR 42 7.33 +/- 1.02 89.070% * 10.2452% (0.57 0.02 0.02) = 87.842% kept HD2 LYS+ 34 - HN THR 42 11.93 +/- 1.24 5.687% * 13.2283% (0.74 0.02 0.02) = 7.242% kept QD1 LEU 71 - HN THR 42 15.90 +/- 1.73 1.234% * 15.8372% (0.89 0.02 0.02) = 1.881% kept HB2 LEU 61 - HN THR 42 16.12 +/- 2.17 1.679% * 7.1003% (0.40 0.02 0.02) = 1.148% kept QB ARG+ 78 - HN THR 42 17.96 +/- 1.19 0.558% * 15.6970% (0.88 0.02 0.02) = 0.843% kept HD2 LYS+ 20 - HN THR 42 15.28 +/- 1.39 1.243% * 4.4033% (0.25 0.02 0.02) = 0.527% kept HB3 LEU 71 - HN THR 42 20.15 +/- 1.09 0.291% * 13.7376% (0.77 0.02 0.02) = 0.384% HB3 LYS+ 66 - HN THR 42 21.05 +/- 1.87 0.201% * 3.9490% (0.22 0.02 0.02) = 0.076% QB LYS+ 109 - HN THR 42 34.70 +/- 7.43 0.038% * 15.8020% (0.88 0.02 0.02) = 0.058% Distance limit 5.22 A violated in 19 structures by 1.97 A, eliminated. Peak unassigned. Peak 1259 (2.19, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.458, support = 6.19, residual support = 31.3: HG3 GLU- 36 - HN THR 42 4.29 +/- 1.01 62.253% * 47.7283% (0.43 6.45 31.32) = 61.818% kept HB2 GLU- 36 - HN THR 42 4.76 +/- 0.75 36.888% * 49.7428% (0.50 5.78 31.32) = 38.177% kept QG GLU- 89 - HN THR 42 13.49 +/- 2.50 0.376% * 0.3013% (0.88 0.02 0.02) = 0.002% QG GLU- 101 - HN THR 42 19.69 +/- 5.90 0.188% * 0.2934% (0.85 0.02 0.02) = 0.001% QG GLU- 98 - HN THR 42 16.67 +/- 4.81 0.187% * 0.2807% (0.82 0.02 0.02) = 0.001% HB ILE 48 - HN THR 42 14.18 +/- 1.11 0.062% * 0.1037% (0.30 0.02 0.02) = 0.000% HB2 MET 26 - HN THR 42 17.64 +/- 0.93 0.012% * 0.3013% (0.88 0.02 0.02) = 0.000% HG LEU 68 - HN THR 42 18.26 +/- 1.42 0.012% * 0.3013% (0.88 0.02 0.02) = 0.000% HG3 GLU- 19 - HN THR 42 18.87 +/- 1.19 0.009% * 0.3034% (0.88 0.02 0.02) = 0.000% HB2 LEU 68 - HN THR 42 19.99 +/- 0.99 0.006% * 0.3034% (0.88 0.02 0.02) = 0.000% HG2 GLU- 3 - HN THR 42 26.15 +/- 2.11 0.001% * 0.2934% (0.85 0.02 0.02) = 0.000% HG2 PRO 23 - HN THR 42 19.64 +/- 1.13 0.006% * 0.0469% (0.14 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1260 (4.56, 8.35, 109.39 ppm): 7 chemical-shift based assignments, quality = 0.83, support = 4.03, residual support = 61.6: HB THR 10 - HN THR 11 3.89 +/- 0.28 99.501% * 99.0934% (0.83 4.03 61.58) = 99.999% kept HA SER 45 - HN THR 11 11.21 +/- 0.94 0.212% * 0.1032% (0.17 0.02 0.02) = 0.000% HA PHE 91 - HN THR 11 14.94 +/- 3.23 0.158% * 0.1166% (0.20 0.02 0.02) = 0.000% HA TYR 100 - HN THR 11 23.66 +/- 5.52 0.030% * 0.3336% (0.56 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 11 12.83 +/- 0.90 0.097% * 0.0909% (0.15 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 11 33.56 +/- 8.40 0.001% * 0.1312% (0.22 0.02 0.02) = 0.000% HA ASP- 112 - HN THR 11 50.18 +/-12.29 0.000% * 0.1312% (0.22 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 4 structures by 0.67 A, kept. Peak 1261 (4.83, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.03, residual support = 61.5: O HA THR 10 - HN THR 11 2.56 +/- 0.33 97.719% * 74.0192% (0.56 10.0 4.03 61.58) = 99.222% kept HA ASN 12 - HN THR 11 5.35 +/- 0.42 2.190% * 25.8902% (0.96 1.0 4.10 51.35) = 0.778% kept HA ILE 79 - HN THR 11 9.07 +/- 0.91 0.059% * 0.0326% (0.25 1.0 0.02 0.02) = 0.000% HA GLN 49 - HN THR 11 10.10 +/- 0.99 0.030% * 0.0404% (0.31 1.0 0.02 0.02) = 0.000% HA ASP- 54 - HN THR 11 19.90 +/- 1.86 0.001% * 0.0177% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.03 A, kept. Peak 1262 (1.09, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 7.97, residual support = 60.2: QG2 THR 10 - HN THR 11 2.13 +/- 0.61 80.883% * 66.5339% (0.94 8.15 61.58) = 95.340% kept QG2 THR 11 - HN THR 11 3.28 +/- 0.41 6.884% * 26.8454% (0.56 5.48 39.16) = 3.274% kept QB ALA 81 - HN THR 11 3.56 +/- 0.99 12.219% * 6.4048% (0.56 1.31 15.00) = 1.386% kept HG3 LYS+ 20 - HN THR 11 10.67 +/- 1.36 0.010% * 0.0775% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 11 11.07 +/- 1.62 0.004% * 0.1385% (0.80 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1263 (8.35, 8.35, 109.39 ppm): 1 diagonal assignment: HN THR 11 - HN THR 11 (0.96) kept Peak 1264 (5.12, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 5.66, residual support = 39.2: O HA THR 11 - HN THR 11 2.88 +/- 0.03 99.326% * 99.8677% (0.99 10.0 5.66 39.16) = 99.999% kept HA MET 46 - HN THR 11 6.94 +/- 0.91 0.666% * 0.0836% (0.83 1.0 0.02 0.02) = 0.001% HA PHE 51 - HN THR 11 14.06 +/- 0.78 0.008% * 0.0487% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1265 (7.30, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.611, support = 5.98, residual support = 13.4: HN THR 14 - HN THR 11 4.34 +/- 1.16 56.186% * 50.1333% (0.56 6.45 15.72) = 59.543% kept HE1 HIS 80 - HN THR 11 5.42 +/- 1.60 38.426% * 49.7983% (0.68 5.28 10.06) = 40.449% kept QE PHE 91 - HN THR 11 12.14 +/- 3.66 5.388% * 0.0685% (0.25 0.02 0.02) = 0.008% Distance limit 4.21 A violated in 1 structures by 0.15 A, kept. Peak 1266 (8.50, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 7.44, residual support = 51.3: HN ASN 12 - HN THR 11 4.28 +/- 0.10 99.878% * 99.5122% (0.99 7.44 51.35) = 100.000% kept HN GLU- 60 - HN THR 11 13.77 +/- 0.97 0.097% * 0.2404% (0.89 0.02 0.02) = 0.000% HN LEU 68 - HN THR 11 17.23 +/- 0.98 0.025% * 0.2474% (0.92 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.15 A, kept. Peak 1268 (2.03, 8.35, 109.39 ppm): 13 chemical-shift based assignments, quality = 0.81, support = 2.97, residual support = 5.45: QB MET 18 - HN THR 11 7.00 +/- 1.18 23.130% * 62.4678% (0.99 2.86 7.07) = 71.234% kept HB ILE 9 - HN THR 11 6.72 +/- 0.83 20.696% * 26.1079% (0.34 3.47 1.54) = 26.638% kept HB ILE 79 - HN THR 11 9.01 +/- 0.96 3.496% * 8.4736% (0.99 0.39 0.02) = 1.461% kept HG3 MET 46 - HN THR 11 6.13 +/- 1.50 44.068% * 0.2497% (0.56 0.02 0.02) = 0.543% kept HG3 GLN 49 - HN THR 11 9.18 +/- 1.58 7.028% * 0.3030% (0.68 0.02 0.02) = 0.105% HG3 GLU- 60 - HN THR 11 13.26 +/- 2.15 0.391% * 0.3371% (0.76 0.02 0.02) = 0.007% HB3 LYS+ 34 - HN THR 11 12.56 +/- 1.04 0.429% * 0.2147% (0.48 0.02 0.02) = 0.005% QG MET 96 - HN THR 11 17.48 +/- 3.64 0.223% * 0.3826% (0.86 0.02 0.02) = 0.004% QB LYS+ 99 - HN THR 11 19.67 +/- 4.69 0.087% * 0.4372% (0.99 0.02 0.02) = 0.002% HB VAL 97 - HN THR 11 19.66 +/- 4.25 0.077% * 0.4072% (0.92 0.02 0.02) = 0.002% HB2 GLU- 19 - HN THR 11 12.89 +/- 0.89 0.348% * 0.0681% (0.15 0.02 0.02) = 0.001% QG MET 102 - HN THR 11 24.45 +/- 5.84 0.027% * 0.1100% (0.25 0.02 0.02) = 0.000% HB VAL 114 - HN THR 11 54.88 +/-12.42 0.000% * 0.4411% (0.99 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.21 A, kept. Peak 1269 (1.20, 8.35, 109.39 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 8.15, residual support = 61.6: QG2 THR 10 - HN THR 11 2.13 +/- 0.61 99.632% * 99.1562% (0.69 8.15 61.58) = 99.999% kept HG13 ILE 48 - HN THR 11 9.37 +/- 1.34 0.309% * 0.2940% (0.83 0.02 0.02) = 0.001% QG2 THR 42 - HN THR 11 11.43 +/- 0.70 0.016% * 0.2277% (0.64 0.02 0.02) = 0.000% QG2 THR 85 - HN THR 11 9.64 +/- 1.10 0.037% * 0.0543% (0.15 0.02 0.02) = 0.000% HB3 LEU 57 - HN THR 11 14.19 +/- 1.48 0.006% * 0.0543% (0.15 0.02 0.02) = 0.000% QG LYS+ 118 - HN THR 11 59.14 +/-12.89 0.000% * 0.2135% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1270 (9.46, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.83, support = 5.67, residual support = 61.6: T HN THR 10 - HN THR 11 4.44 +/- 0.41 99.876% * 99.8382% (0.83 10.00 5.67 61.58) = 100.000% kept T HN LYS+ 58 - HN THR 11 13.96 +/- 0.95 0.124% * 0.1618% (0.13 10.00 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1271 (5.64, 8.35, 109.39 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 2.61, residual support = 10.1: HA HIS 80 - HN THR 11 5.11 +/- 0.88 100.000% *100.0000% (0.97 2.61 10.06) = 100.000% kept Distance limit 5.41 A violated in 1 structures by 0.22 A, kept. Peak 1272 (0.87, 8.35, 109.39 ppm): 11 chemical-shift based assignments, quality = 0.787, support = 8.15, residual support = 61.6: QG2 THR 10 - HN THR 11 2.13 +/- 0.61 93.587% * 98.4819% (0.79 8.15 61.58) = 99.996% kept QG2 ILE 9 - HN THR 11 5.24 +/- 1.01 4.324% * 0.0534% (0.17 0.02 1.54) = 0.003% QG2 VAL 38 - HN THR 11 7.15 +/- 1.06 0.407% * 0.1485% (0.48 0.02 0.02) = 0.001% QG2 VAL 39 - HN THR 11 5.11 +/- 1.05 1.236% * 0.0471% (0.15 0.02 4.14) = 0.001% QD1 ILE 9 - HN THR 11 7.02 +/- 0.73 0.379% * 0.0761% (0.25 0.02 1.54) = 0.000% QD1 LEU 7 - HN THR 11 10.70 +/- 0.66 0.013% * 0.3024% (0.99 0.02 0.02) = 0.000% QD2 LEU 37 - HN THR 11 10.93 +/- 0.78 0.012% * 0.1727% (0.56 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 11 12.23 +/- 1.13 0.007% * 0.2647% (0.86 0.02 0.02) = 0.000% QG1 VAL 84 - HN THR 11 9.50 +/- 1.05 0.029% * 0.0604% (0.20 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 11 12.46 +/- 0.85 0.007% * 0.1485% (0.48 0.02 0.02) = 0.000% QG1 VAL 114 - HN THR 11 45.58 +/-10.72 0.000% * 0.2443% (0.80 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.45, 8.35, 109.39 ppm): 7 chemical-shift based assignments, quality = 0.382, support = 4.9, residual support = 7.95: QB ALA 13 - HN THR 11 4.99 +/- 0.80 83.765% * 36.6929% (0.25 5.52 9.65) = 79.124% kept HG13 ILE 9 - HN THR 11 7.91 +/- 1.03 13.108% * 61.7600% (0.89 2.58 1.54) = 20.841% kept HG2 ARG+ 78 - HN THR 11 10.37 +/- 1.58 1.773% * 0.5148% (0.96 0.02 0.02) = 0.024% HG12 ILE 79 - HN THR 11 10.84 +/- 1.01 1.036% * 0.3236% (0.60 0.02 0.02) = 0.009% HB3 LYS+ 58 - HN THR 11 14.82 +/- 1.12 0.146% * 0.5331% (0.99 0.02 0.02) = 0.002% HG2 LYS+ 58 - HN THR 11 16.11 +/- 1.17 0.095% * 0.0934% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN THR 11 16.62 +/- 0.72 0.076% * 0.0823% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1274 (7.92, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 0.02, residual support = 0.02: HN LYS+ 120 - HN THR 11 68.55 +/-15.68 34.875% * 77.2845% (0.94 0.02 0.02) = 64.564% kept HN TRP 117 - HN THR 11 61.75 +/-14.18 65.125% * 22.7155% (0.28 0.02 0.02) = 35.436% kept Distance limit 5.50 A violated in 20 structures by 51.98 A, eliminated. Peak unassigned. Peak 1275 (3.94, 8.19, 109.14 ppm): 7 chemical-shift based assignments, quality = 0.454, support = 1.14, residual support = 1.17: O QA GLY 87 - HN GLY 87 2.28 +/- 0.11 82.682% * 38.1999% (0.45 10.0 1.00 1.37) = 74.766% kept O QA GLY 86 - HN GLY 87 2.97 +/- 0.02 17.314% * 61.5705% (0.47 10.0 1.55 0.57) = 25.234% kept HA GLU- 36 - HN GLY 87 12.55 +/- 1.68 0.004% * 0.0793% (0.47 1.0 0.02 0.02) = 0.000% HA LEU 28 - HN GLY 87 18.71 +/- 1.19 0.000% * 0.0343% (0.20 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 87 24.28 +/- 1.31 0.000% * 0.0518% (0.31 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 87 20.96 +/- 1.10 0.000% * 0.0160% (0.09 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 87 27.95 +/- 0.93 0.000% * 0.0481% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1276 (8.18, 8.19, 109.14 ppm): 1 diagonal assignment: HN GLY 87 - HN GLY 87 (0.53) kept Peak 1277 (4.19, 8.19, 109.14 ppm): 12 chemical-shift based assignments, quality = 0.491, support = 2.32, residual support = 5.56: HA THR 85 - HN GLY 87 3.54 +/- 0.39 57.030% * 82.7481% (0.54 2.38 5.93) = 88.887% kept HA VAL 84 - HN GLY 87 3.87 +/- 0.73 41.809% * 14.1029% (0.12 1.82 2.68) = 11.106% kept HA GLU- 89 - HN GLY 87 7.12 +/- 1.01 0.969% * 0.3124% (0.24 0.02 1.89) = 0.006% HA LYS+ 92 - HN GLY 87 11.00 +/- 2.42 0.126% * 0.2150% (0.17 0.02 0.02) = 0.001% HB THR 14 - HN GLY 87 13.53 +/- 1.81 0.025% * 0.2615% (0.20 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 87 20.12 +/- 5.47 0.021% * 0.1937% (0.15 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 87 21.15 +/- 6.17 0.012% * 0.2150% (0.17 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 87 16.18 +/- 1.78 0.007% * 0.3124% (0.24 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLY 87 27.34 +/- 0.94 0.000% * 0.6044% (0.47 0.02 0.02) = 0.000% HA THR 2 - HN GLY 87 33.21 +/- 1.24 0.000% * 0.5820% (0.45 0.02 0.02) = 0.000% HB THR 2 - HN GLY 87 35.13 +/- 1.71 0.000% * 0.2150% (0.17 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 87 63.35 +/-13.75 0.000% * 0.2377% (0.18 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.77, 8.19, 109.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1286 (1.24, 8.19, 109.14 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 3.04, residual support = 5.92: QG2 THR 85 - HN GLY 87 4.26 +/- 0.32 97.614% * 97.6671% (0.35 3.04 5.93) = 99.986% kept QG2 THR 10 - HN GLY 87 8.85 +/- 1.34 2.277% * 0.5628% (0.31 0.02 0.02) = 0.013% HB3 LEU 61 - HN GLY 87 15.79 +/- 2.42 0.078% * 0.9155% (0.50 0.02 0.02) = 0.001% HG LEU 31 - HN GLY 87 18.94 +/- 1.58 0.015% * 0.4446% (0.24 0.02 0.02) = 0.000% HG LEU 50 - HN GLY 87 21.20 +/- 1.05 0.008% * 0.2757% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLY 87 21.63 +/- 1.43 0.008% * 0.1342% (0.07 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1287 (0.85, 8.19, 109.14 ppm): 12 chemical-shift based assignments, quality = 0.497, support = 2.4, residual support = 2.68: QG1 VAL 84 - HN GLY 87 4.71 +/- 0.33 62.123% * 47.1125% (0.53 2.17 2.68) = 64.267% kept QG2 VAL 84 - HN GLY 87 5.30 +/- 0.56 32.806% * 49.5478% (0.43 2.82 2.68) = 35.692% kept QG2 VAL 39 - HN GLY 87 9.03 +/- 1.45 2.089% * 0.4237% (0.52 0.02 0.02) = 0.019% QG2 THR 10 - HN GLY 87 8.85 +/- 1.34 2.472% * 0.3183% (0.39 0.02 0.02) = 0.017% QG2 ILE 9 - HN GLY 87 12.92 +/- 1.39 0.206% * 0.4303% (0.53 0.02 0.02) = 0.002% QG2 ILE 79 - HN GLY 87 13.57 +/- 0.62 0.118% * 0.3355% (0.41 0.02 0.02) = 0.001% QD1 ILE 9 - HN GLY 87 15.33 +/- 1.43 0.070% * 0.4390% (0.54 0.02 0.02) = 0.001% QD2 LEU 37 - HN GLY 87 15.63 +/- 1.53 0.058% * 0.3667% (0.45 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLY 87 19.12 +/- 0.89 0.014% * 0.3937% (0.48 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 87 18.36 +/- 0.95 0.020% * 0.2310% (0.28 0.02 0.02) = 0.000% QD1 LEU 7 - HN GLY 87 18.23 +/- 0.62 0.019% * 0.1355% (0.17 0.02 0.02) = 0.000% HG LEU 71 - HN GLY 87 22.12 +/- 1.29 0.006% * 0.2663% (0.33 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1288 (8.71, 8.19, 109.14 ppm): 3 chemical-shift based assignments, quality = 0.343, support = 0.02, residual support = 0.02: HN ALA 81 - HN GLY 87 12.84 +/- 0.91 93.151% * 51.9665% (0.35 0.02 0.02) = 97.065% kept HN LYS+ 20 - HN GLY 87 21.20 +/- 1.64 4.901% * 17.8845% (0.12 0.02 0.02) = 1.758% kept HN SER 67 - HN GLY 87 24.80 +/- 1.27 1.948% * 30.1491% (0.20 0.02 0.02) = 1.178% kept Distance limit 4.77 A violated in 20 structures by 7.92 A, eliminated. Peak unassigned. Peak 1290 (0.91, 7.88, 107.45 ppm): 7 chemical-shift based assignments, quality = 0.887, support = 6.81, residual support = 68.3: QG1 VAL 39 - HN GLY 40 3.83 +/- 0.72 69.441% * 49.2429% (0.95 7.01 79.78) = 83.824% kept QG2 VAL 38 - HN GLY 40 4.94 +/- 0.29 19.905% * 27.0846% (0.57 6.45 9.54) = 13.216% kept QD1 LEU 37 - HN GLY 40 6.15 +/- 0.37 5.938% * 11.1016% (0.49 3.07 7.34) = 1.616% kept QG2 THR 10 - HN GLY 40 7.37 +/- 1.80 4.475% * 12.2488% (0.87 1.89 0.17) = 1.344% kept QG1 VAL 97 - HN GLY 40 16.25 +/- 4.37 0.221% * 0.1404% (0.95 0.02 0.02) = 0.001% QG1 VAL 73 - HN GLY 40 15.38 +/- 0.80 0.021% * 0.1404% (0.95 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 40 43.79 +/- 9.24 0.000% * 0.0413% (0.28 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1291 (7.87, 7.88, 107.45 ppm): 1 diagonal assignment: HN GLY 40 - HN GLY 40 (0.95) kept Peak 1292 (8.31, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 9.19, residual support = 79.8: T HN VAL 39 - HN GLY 40 2.13 +/- 0.14 99.986% * 99.6177% (0.98 10.00 9.19 79.78) = 100.000% kept HN ASP- 83 - HN GLY 40 10.25 +/- 0.84 0.009% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% HN MET 102 - HN GLY 40 23.85 +/- 6.83 0.002% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 40 22.65 +/- 6.02 0.002% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% HN LEU 28 - HN GLY 40 17.55 +/- 0.32 0.000% * 0.0961% (0.95 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLY 40 25.50 +/- 6.35 0.000% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN GLY 40 25.52 +/- 1.20 0.000% * 0.0849% (0.84 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 40 23.59 +/- 0.84 0.000% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 40 47.28 +/-10.40 0.000% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1293 (3.90, 7.88, 107.45 ppm): 10 chemical-shift based assignments, quality = 0.449, support = 6.09, residual support = 54.7: O HA VAL 39 - HN GLY 40 3.46 +/- 0.09 74.562% * 37.2590% (0.15 10.0 6.56 79.78) = 64.309% kept HA VAL 38 - HN GLY 40 4.17 +/- 0.27 24.935% * 61.8295% (0.98 1.0 5.22 9.54) = 35.689% kept HA LYS+ 33 - HN GLY 40 8.25 +/- 0.32 0.433% * 0.2284% (0.95 1.0 0.02 0.02) = 0.002% HB3 SER 45 - HN GLY 40 11.95 +/- 0.71 0.049% * 0.1083% (0.45 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 40 16.18 +/- 0.31 0.007% * 0.1753% (0.73 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 40 15.85 +/- 0.72 0.009% * 0.0671% (0.28 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN GLY 40 19.41 +/- 0.69 0.003% * 0.1083% (0.45 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 40 22.15 +/- 1.00 0.001% * 0.0824% (0.34 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 40 23.48 +/- 1.03 0.001% * 0.0745% (0.31 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 40 38.27 +/- 9.41 0.000% * 0.0671% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1294 (3.74, 7.88, 107.45 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.41, residual support = 28.2: O HA2 GLY 40 - HN GLY 40 2.65 +/- 0.24 100.000% * 99.9617% (0.98 10.0 5.41 28.16) = 100.000% kept HA2 GLY 53 - HN GLY 40 27.79 +/- 1.35 0.000% * 0.0383% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1295 (1.87, 7.88, 107.45 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 7.51, residual support = 79.8: HB VAL 39 - HN GLY 40 3.57 +/- 0.45 99.060% * 97.9641% (0.87 7.51 79.78) = 99.999% kept QB LYS+ 32 - HN GLY 40 9.32 +/- 0.70 0.408% * 0.1026% (0.34 0.02 0.02) = 0.000% QB GLU- 101 - HN GLY 40 20.64 +/- 6.17 0.175% * 0.1946% (0.65 0.02 0.02) = 0.000% QB GLU- 98 - HN GLY 40 17.71 +/- 4.73 0.045% * 0.2903% (0.97 0.02 0.02) = 0.000% QB GLU- 89 - HN GLY 40 16.25 +/- 2.77 0.047% * 0.2408% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLY 40 10.80 +/- 0.29 0.163% * 0.0407% (0.14 0.02 0.02) = 0.000% HB VAL 82 - HN GLY 40 13.07 +/- 0.71 0.056% * 0.1026% (0.34 0.02 0.02) = 0.000% QB GLU- 60 - HN GLY 40 17.36 +/- 2.06 0.014% * 0.2845% (0.95 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLY 40 14.84 +/- 1.59 0.028% * 0.1129% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLY 40 22.92 +/- 1.42 0.002% * 0.2184% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLY 40 23.97 +/- 0.80 0.001% * 0.2903% (0.97 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLY 40 23.61 +/- 1.55 0.002% * 0.1582% (0.53 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.07 A, kept. Peak 1296 (4.06, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.17, residual support = 28.2: O HA1 GLY 40 - HN GLY 40 2.47 +/- 0.26 99.977% * 99.7479% (0.98 10.0 5.17 28.16) = 100.000% kept HB2 SER 45 - HN GLY 40 10.48 +/- 0.46 0.021% * 0.0658% (0.65 1.0 0.02 0.02) = 0.000% HD2 PRO 23 - HN GLY 40 16.20 +/- 0.78 0.002% * 0.0576% (0.57 1.0 0.02 0.02) = 0.000% HB THR 106 - HN GLY 40 34.10 +/- 8.07 0.000% * 0.0939% (0.92 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN GLY 40 21.92 +/- 0.59 0.000% * 0.0347% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1297 (7.33, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 8.19, residual support = 40.2: HN THR 41 - HN GLY 40 2.67 +/- 0.36 81.630% * 51.9974% (1.00 8.11 46.43) = 82.999% kept HN VAL 38 - HN GLY 40 3.52 +/- 0.08 18.176% * 47.8328% (0.87 8.60 9.54) = 17.001% kept HN THR 14 - HN GLY 40 9.45 +/- 1.38 0.079% * 0.0778% (0.61 0.02 0.02) = 0.000% QE PHE 16 - HN GLY 40 9.72 +/- 1.94 0.060% * 0.0438% (0.34 0.02 0.02) = 0.000% HD22 ASN 12 - HN GLY 40 11.44 +/- 2.32 0.054% * 0.0481% (0.38 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1298 (4.51, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.838, support = 3.27, residual support = 45.0: HA THR 41 - HN GLY 40 5.09 +/- 0.56 84.068% * 71.2382% (0.84 3.35 46.43) = 96.985% kept HB THR 11 - HN GLY 40 10.37 +/- 2.76 8.047% * 18.8999% (0.99 0.75 0.02) = 2.463% kept HA THR 14 - HN GLY 40 9.61 +/- 2.25 4.341% * 7.5857% (0.65 0.46 0.02) = 0.533% kept HA ASP- 93 - HN GLY 40 17.13 +/- 4.37 1.294% * 0.4694% (0.92 0.02 0.02) = 0.010% HA PHE 91 - HN GLY 40 17.97 +/- 3.65 0.757% * 0.1908% (0.38 0.02 0.02) = 0.002% HA MET 96 - HN GLY 40 19.11 +/- 4.62 0.290% * 0.4247% (0.84 0.02 0.02) = 0.002% HA SER 45 - HN GLY 40 12.10 +/- 0.59 0.508% * 0.2090% (0.41 0.02 0.02) = 0.002% HA LYS+ 20 - HN GLY 40 12.82 +/- 1.11 0.396% * 0.2280% (0.45 0.02 0.02) = 0.001% HA ASP- 90 - HN GLY 40 17.93 +/- 3.20 0.215% * 0.2280% (0.45 0.02 0.02) = 0.001% HA PRO 23 - HN GLY 40 19.26 +/- 0.74 0.032% * 0.3692% (0.73 0.02 0.02) = 0.000% HA THR 62 - HN GLY 40 19.41 +/- 2.82 0.051% * 0.1569% (0.31 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.06 A, kept. Peak 1299 (2.05, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 4.58, residual support = 9.53: HB VAL 38 - HN GLY 40 4.88 +/- 0.09 70.069% * 96.1486% (0.57 4.58 9.54) = 99.921% kept HB VAL 43 - HN GLY 40 6.73 +/- 1.72 24.149% * 0.1298% (0.18 0.02 0.31) = 0.046% QB MET 18 - HN GLY 40 8.11 +/- 1.32 4.379% * 0.3607% (0.49 0.02 0.02) = 0.023% QG MET 96 - HN GLY 40 16.80 +/- 4.34 0.557% * 0.5381% (0.73 0.02 0.02) = 0.004% HB VAL 97 - HN GLY 40 19.20 +/- 5.14 0.408% * 0.4793% (0.65 0.02 0.02) = 0.003% HB2 LEU 31 - HN GLY 40 13.90 +/- 0.56 0.128% * 0.4195% (0.57 0.02 0.02) = 0.001% QB LYS+ 99 - HN GLY 40 18.43 +/- 4.88 0.147% * 0.2528% (0.34 0.02 0.02) = 0.001% HB ILE 79 - HN GLY 40 14.36 +/- 1.05 0.125% * 0.2528% (0.34 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLY 40 17.53 +/- 1.50 0.036% * 0.6645% (0.90 0.02 0.02) = 0.000% HB2 GLN 56 - HN GLY 40 26.58 +/- 1.09 0.003% * 0.4494% (0.61 0.02 0.02) = 0.000% HB VAL 114 - HN GLY 40 52.73 +/-10.87 0.000% * 0.3046% (0.41 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.07 A, kept. Peak 1300 (4.17, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 2.37, residual support = 7.33: HA LEU 37 - HN GLY 40 3.14 +/- 0.20 99.675% * 95.2103% (0.95 2.37 7.34) = 99.997% kept HB THR 14 - HN GLY 40 9.20 +/- 1.79 0.277% * 0.8322% (0.98 0.02 0.02) = 0.002% HA VAL 84 - HN GLY 40 14.09 +/- 0.62 0.014% * 0.8415% (0.99 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 40 20.07 +/- 5.08 0.011% * 0.8490% (1.00 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 40 17.30 +/- 3.24 0.008% * 0.8031% (0.95 0.02 0.02) = 0.000% HA THR 85 - HN GLY 40 14.08 +/- 1.09 0.016% * 0.2117% (0.25 0.02 0.02) = 0.000% HA1 GLY 72 - HN GLY 40 24.05 +/- 0.97 0.001% * 0.1487% (0.18 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 40 63.03 +/-13.01 0.000% * 0.8415% (0.99 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLY 40 55.61 +/-11.31 0.000% * 0.2620% (0.31 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1302 (1.75, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.855, support = 4.34, residual support = 7.33: HB2 LEU 37 - HN GLY 40 5.35 +/- 0.20 54.887% * 83.8741% (0.95 4.33 7.34) = 88.520% kept HG LEU 37 - HN GLY 40 5.60 +/- 0.32 42.327% * 14.0891% (0.15 4.46 7.34) = 11.467% kept HD2 LYS+ 34 - HN GLY 40 10.70 +/- 1.18 1.219% * 0.4098% (1.00 0.02 0.02) = 0.010% HD2 LYS+ 33 - HN GLY 40 10.59 +/- 1.21 1.332% * 0.0811% (0.20 0.02 0.02) = 0.002% QD1 LEU 71 - HN GLY 40 16.16 +/- 1.53 0.086% * 0.3423% (0.84 0.02 0.02) = 0.001% QB ARG+ 78 - HN GLY 40 16.48 +/- 1.16 0.070% * 0.3675% (0.90 0.02 0.02) = 0.000% HB3 LEU 71 - HN GLY 40 20.34 +/- 0.67 0.019% * 0.4089% (1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLY 40 17.68 +/- 1.97 0.056% * 0.0718% (0.18 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLY 40 35.10 +/- 8.49 0.004% * 0.3555% (0.87 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.03 A, kept. Peak 1303 (2.21, 7.88, 107.45 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.46, residual support = 7.18: HG3 GLU- 36 - HN GLY 40 4.53 +/- 0.53 97.133% * 97.1850% (0.99 3.46 7.18) = 99.995% kept QG GLU- 101 - HN GLY 40 20.62 +/- 6.48 1.032% * 0.1575% (0.28 0.02 0.02) = 0.002% QG GLU- 94 - HN GLY 40 16.56 +/- 4.47 1.080% * 0.1413% (0.25 0.02 0.02) = 0.002% QG GLU- 89 - HN GLY 40 15.38 +/- 2.87 0.182% * 0.2758% (0.49 0.02 0.02) = 0.001% QG GLU- 98 - HN GLY 40 17.85 +/- 4.76 0.304% * 0.1261% (0.22 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLY 40 15.44 +/- 1.59 0.092% * 0.2126% (0.38 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLY 40 17.89 +/- 0.79 0.030% * 0.4732% (0.84 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLY 40 17.48 +/- 1.46 0.040% * 0.3436% (0.61 0.02 0.02) = 0.000% HB2 MET 26 - HN GLY 40 16.67 +/- 0.64 0.045% * 0.2758% (0.49 0.02 0.02) = 0.000% HG LEU 68 - HN GLY 40 17.42 +/- 1.05 0.037% * 0.2758% (0.49 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLY 40 19.02 +/- 0.79 0.020% * 0.2126% (0.38 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLY 40 24.57 +/- 1.71 0.005% * 0.3207% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1304 (7.83, 7.83, 105.77 ppm): 1 diagonal assignment: HN GLY 53 - HN GLY 53 (0.76) kept Peak 1305 (2.69, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.239, support = 0.0199, residual support = 0.0199: HB3 PHE 51 - HN GLY 53 5.04 +/- 0.83 99.645% * 13.4079% (0.24 0.02 0.02) = 99.608% kept HB2 ASP- 75 - HN GLY 53 13.86 +/- 0.98 0.332% * 13.4079% (0.24 0.02 0.02) = 0.332% HB2 ASP- 93 - HN GLY 53 25.76 +/- 4.78 0.015% * 29.8398% (0.53 0.02 0.02) = 0.033% HB2 ASP- 44 - HN GLY 53 25.54 +/- 0.67 0.008% * 43.3444% (0.77 0.02 0.02) = 0.027% Distance limit 3.36 A violated in 15 structures by 1.69 A, eliminated. Peak unassigned. Peak 1306 (3.00, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 1.81, residual support = 3.59: HB2 ASP- 52 - HN GLY 53 3.73 +/- 0.49 73.099% * 93.0288% (0.75 1.83 3.63) = 98.476% kept HE2 LYS+ 58 - HN GLY 53 5.11 +/- 1.38 26.876% * 3.9142% (0.17 0.33 0.75) = 1.523% kept HD3 ARG+ 47 - HN GLY 53 15.89 +/- 1.63 0.016% * 1.0518% (0.77 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN GLY 53 20.65 +/- 1.09 0.003% * 0.7655% (0.56 0.02 0.02) = 0.000% HB3 PHE 91 - HN GLY 53 23.70 +/- 4.31 0.004% * 0.3956% (0.29 0.02 0.02) = 0.000% HB2 TYR 100 - HN GLY 53 33.36 +/- 7.67 0.001% * 0.8441% (0.62 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.08 A, kept. Peak 1307 (3.76, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.76, support = 2.91, residual support = 15.4: O HA2 GLY 53 - HN GLY 53 2.84 +/- 0.12 100.000% * 99.9382% (0.76 10.0 2.91 15.36) = 100.000% kept HA2 GLY 40 - HN GLY 53 27.72 +/- 1.32 0.000% * 0.0618% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1308 (1.93, 7.83, 105.77 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 2.0, residual support = 2.1: HB3 GLN 56 - HN GLY 53 4.09 +/- 0.24 99.758% * 96.1216% (0.62 2.00 2.10) = 99.998% kept HB2 LEU 71 - HN GLY 53 12.85 +/- 1.45 0.171% * 0.9612% (0.62 0.02 0.02) = 0.002% HB3 GLU- 19 - HN GLY 53 17.70 +/- 1.70 0.019% * 1.1898% (0.77 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 53 23.09 +/- 4.82 0.018% * 0.6796% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLY 53 18.10 +/- 2.05 0.020% * 0.5382% (0.35 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 53 18.99 +/- 0.58 0.011% * 0.2102% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLY 53 23.36 +/- 0.90 0.003% * 0.2993% (0.19 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.39 A, kept. Peak 1309 (4.00, 7.83, 105.77 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 2.91, residual support = 15.4: O HA1 GLY 53 - HN GLY 53 2.32 +/- 0.08 100.000% * 99.8475% (0.77 10.0 2.91 15.36) = 100.000% kept HA VAL 97 - HN GLY 53 28.49 +/- 6.33 0.000% * 0.0998% (0.77 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN GLY 53 62.93 +/-15.90 0.000% * 0.0526% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1310 (6.83, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.471, support = 3.69, residual support = 13.7: QE TYR 77 - HN GLY 53 4.68 +/- 0.98 100.000% *100.0000% (0.47 3.69 13.69) = 100.000% kept Distance limit 4.04 A violated in 6 structures by 0.79 A, kept. Peak 1311 (8.08, 7.83, 105.77 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 4.69, residual support = 25.7: T HN ASP- 54 - HN GLY 53 2.77 +/- 0.38 99.927% * 99.1594% (0.77 10.00 4.69 25.67) = 100.000% kept T HN LEU 71 - HN GLY 53 13.97 +/- 1.46 0.010% * 0.6028% (0.47 10.00 0.02 0.02) = 0.000% HN THR 106 - HN GLY 53 43.23 +/-12.86 0.061% * 0.0373% (0.29 1.00 0.02 0.02) = 0.000% HN ASP- 30 - HN GLY 53 21.44 +/- 1.04 0.001% * 0.0862% (0.67 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN GLY 53 24.19 +/- 3.76 0.001% * 0.0409% (0.32 1.00 0.02 0.02) = 0.000% HN LEU 35 - HN GLY 53 21.08 +/- 0.74 0.001% * 0.0339% (0.26 1.00 0.02 0.02) = 0.000% HN THR 2 - HN GLY 53 23.84 +/- 1.58 0.000% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN GLY 53 61.97 +/-15.93 0.000% * 0.0221% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1312 (8.27, 7.83, 105.77 ppm): 5 chemical-shift based assignments, quality = 0.648, support = 4.61, residual support = 17.3: T HN ASP- 55 - HN GLY 53 3.59 +/- 0.67 99.962% * 99.7751% (0.65 10.00 4.61 17.35) = 100.000% kept HN ASP- 70 - HN GLY 53 15.93 +/- 1.54 0.023% * 0.0725% (0.47 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLY 53 37.18 +/- 9.28 0.008% * 0.0867% (0.56 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN GLY 53 24.18 +/- 3.15 0.002% * 0.0448% (0.29 1.00 0.02 0.02) = 0.000% HN MET 102 - HN GLY 53 35.22 +/- 8.62 0.004% * 0.0209% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.01 A, kept. Peak 1313 (6.77, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.694, support = 0.02, residual support = 0.02: QE TYR 100 - HN GLY 53 29.99 +/- 6.32 78.118% * 60.9318% (0.73 0.02 0.02) = 84.774% kept QE TYR 107 - HN GLY 53 42.55 +/-12.24 21.882% * 39.0682% (0.47 0.02 0.02) = 15.226% kept Distance limit 4.89 A violated in 20 structures by 23.71 A, eliminated. Peak unassigned. Peak 1314 (4.44, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.744, support = 0.0199, residual support = 13.6: HA TYR 77 - HN GLY 53 7.19 +/- 0.69 98.257% * 28.5398% (0.75 0.02 13.69) = 98.974% kept HA SER 103 - HN GLY 53 37.68 +/-10.16 1.107% * 16.7428% (0.44 0.02 0.02) = 0.654% kept HA TYR 107 - HN GLY 53 46.12 +/-13.37 0.458% * 17.9368% (0.47 0.02 0.02) = 0.290% HA MET 102 - HN GLY 53 36.13 +/- 8.59 0.120% * 14.3946% (0.38 0.02 0.02) = 0.061% HB THR 42 - HN GLY 53 26.86 +/- 0.81 0.041% * 9.1276% (0.24 0.02 0.02) = 0.013% HA SER 113 - HN GLY 53 60.14 +/-15.73 0.016% * 13.2584% (0.35 0.02 0.02) = 0.008% Distance limit 5.13 A violated in 20 structures by 2.04 A, eliminated. Peak unassigned. Peak 1315 (6.95, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 2.93, residual support = 13.7: QD TYR 77 - HN GLY 53 5.52 +/- 0.89 99.805% * 99.5074% (0.44 2.93 13.69) = 99.999% kept QD TYR 22 - HN GLY 53 16.24 +/- 0.84 0.195% * 0.4926% (0.32 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 7 structures by 0.75 A, kept. Peak 1316 (2.85, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.348, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN GLY 53 22.39 +/- 0.88 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.46 A violated in 20 structures by 16.93 A, eliminated. Peak unassigned. Peak 1317 (1.36, 7.83, 105.77 ppm): 11 chemical-shift based assignments, quality = 0.564, support = 0.75, residual support = 0.749: HB3 LYS+ 58 - HN GLY 53 4.76 +/- 1.00 98.074% * 83.8155% (0.56 0.75 0.75) = 99.947% kept HB3 LEU 7 - HN GLY 53 11.90 +/- 0.95 1.007% * 2.9659% (0.75 0.02 0.02) = 0.036% HG3 ARG+ 47 - HN GLY 53 14.95 +/- 1.04 0.226% * 2.4609% (0.62 0.02 0.02) = 0.007% QG2 THR 10 - HN GLY 53 14.95 +/- 1.74 0.395% * 0.7735% (0.20 0.02 0.02) = 0.004% HG LEU 28 - HN GLY 53 16.56 +/- 1.96 0.085% * 2.6658% (0.67 0.02 0.02) = 0.003% QG LYS+ 109 - HN GLY 53 44.76 +/-13.28 0.048% * 2.4609% (0.62 0.02 0.02) = 0.001% HB3 LEU 28 - HN GLY 53 17.25 +/- 1.32 0.061% * 1.3778% (0.35 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN GLY 53 18.68 +/- 1.12 0.061% * 1.3778% (0.35 0.02 0.02) = 0.001% HB3 LEU 35 - HN GLY 53 19.47 +/- 0.81 0.043% * 0.4742% (0.12 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 53 68.23 +/-15.42 0.000% * 1.1534% (0.29 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLY 53 71.03 +/-15.46 0.000% * 0.4742% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.17 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1319 (7.66, 7.66, 104.90 ppm): 1 diagonal assignment: HN GLY 72 - HN GLY 72 (0.89) kept Peak 1320 (3.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.889, support = 4.21, residual support = 20.8: O HA2 GLY 72 - HN GLY 72 2.51 +/- 0.27 100.000% *100.0000% (0.89 10.0 4.21 20.83) = 100.000% kept Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1321 (8.09, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 10.2, residual support = 67.5: T HN LEU 71 - HN GLY 72 2.32 +/- 0.20 99.986% * 98.8211% (0.88 10.00 10.17 67.46) = 100.000% kept T HN ASP- 54 - HN GLY 72 13.96 +/- 1.40 0.003% * 0.7240% (0.65 10.00 0.02 0.02) = 0.000% T HN GLU- 8 - HN GLY 72 12.64 +/- 0.61 0.004% * 0.2220% (0.20 10.00 0.02 0.02) = 0.000% HN ASP- 30 - HN GLY 72 12.91 +/- 0.87 0.004% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% HN THR 2 - HN GLY 72 14.72 +/- 1.66 0.002% * 0.0605% (0.54 1.00 0.02 0.02) = 0.000% HN THR 106 - HN GLY 72 40.27 +/- 9.40 0.001% * 0.0865% (0.77 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLY 72 72.81 +/-13.19 0.000% * 0.0485% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1322 (4.14, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.771, support = 4.21, residual support = 20.8: O HA1 GLY 72 - HN GLY 72 2.73 +/- 0.27 99.997% * 99.5917% (0.77 10.0 4.21 20.83) = 100.000% kept HA VAL 84 - HN GLY 72 21.83 +/- 1.34 0.000% * 0.0559% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 34 - HN GLY 72 18.08 +/- 0.74 0.001% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 72 26.71 +/- 5.99 0.000% * 0.0472% (0.37 1.0 0.02 0.02) = 0.000% HB THR 14 - HN GLY 72 22.47 +/- 1.42 0.000% * 0.0354% (0.27 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 72 23.29 +/- 0.81 0.000% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 72 24.93 +/- 2.52 0.000% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLY 72 63.56 +/-12.55 0.000% * 0.1125% (0.87 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 72 71.28 +/-13.01 0.000% * 0.0392% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLY 72 73.64 +/-13.17 0.000% * 0.0431% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1323 (0.88, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.258, support = 3.5, residual support = 13.2: QG1 VAL 73 - HN GLY 72 4.05 +/- 0.47 72.154% * 22.9552% (0.14 3.92 18.40) = 56.845% kept QD1 LEU 50 - HN GLY 72 4.99 +/- 0.39 21.794% * 54.6486% (0.43 2.96 6.09) = 40.875% kept QD1 LEU 68 - HN GLY 72 6.82 +/- 0.32 3.348% * 19.4027% (0.16 2.92 12.45) = 2.229% kept QD1 LEU 7 - HN GLY 72 7.28 +/- 0.57 2.625% * 0.5514% (0.65 0.02 0.02) = 0.050% QG2 THR 10 - HN GLY 72 15.35 +/- 1.39 0.032% * 0.6208% (0.73 0.02 0.02) = 0.001% QG2 VAL 38 - HN GLY 72 16.82 +/- 0.82 0.015% * 0.6587% (0.77 0.02 0.02) = 0.000% QG1 VAL 39 - HN GLY 72 16.73 +/- 0.84 0.016% * 0.1172% (0.14 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 72 18.53 +/- 1.33 0.009% * 0.1691% (0.20 0.02 0.02) = 0.000% QG1 VAL 97 - HN GLY 72 21.62 +/- 5.15 0.008% * 0.1172% (0.14 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 72 50.18 +/-10.50 0.001% * 0.7593% (0.89 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1324 (4.39, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.881, support = 5.6, residual support = 35.9: HA ASP- 70 - HN GLY 72 3.87 +/- 0.24 90.593% * 98.2366% (0.88 5.60 35.95) = 99.975% kept HA1 GLY 59 - HN GLY 72 7.99 +/- 2.58 8.256% * 0.2432% (0.61 0.02 0.02) = 0.023% HA LYS+ 58 - HN GLY 72 9.19 +/- 1.94 0.859% * 0.2147% (0.54 0.02 0.02) = 0.002% HA VAL 4 - HN GLY 72 10.72 +/- 0.71 0.230% * 0.0984% (0.25 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 72 15.28 +/- 0.81 0.027% * 0.3417% (0.86 0.02 0.02) = 0.000% HA GLN 56 - HN GLY 72 15.01 +/- 1.29 0.029% * 0.2571% (0.65 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 72 50.03 +/-12.08 0.002% * 0.2706% (0.68 0.02 0.02) = 0.000% HB THR 42 - HN GLY 72 23.50 +/- 1.30 0.002% * 0.1329% (0.33 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 72 43.06 +/- 9.86 0.001% * 0.0546% (0.14 0.02 0.02) = 0.000% HA SER 103 - HN GLY 72 34.21 +/- 7.46 0.001% * 0.0620% (0.16 0.02 0.02) = 0.000% HA SER 113 - HN GLY 72 57.67 +/-12.59 0.000% * 0.0883% (0.22 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.94, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.19, residual support = 67.5: HB2 LEU 71 - HN GLY 72 3.40 +/- 0.37 99.877% * 99.4028% (0.88 8.19 67.46) = 100.000% kept HB3 GLN 56 - HN GLY 72 14.03 +/- 1.81 0.050% * 0.0835% (0.30 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLY 72 12.45 +/- 0.65 0.047% * 0.0681% (0.25 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLY 72 18.29 +/- 1.13 0.005% * 0.1960% (0.71 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 72 17.57 +/- 1.04 0.006% * 0.1386% (0.50 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 72 20.85 +/- 5.58 0.012% * 0.0429% (0.16 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLY 72 20.91 +/- 0.92 0.002% * 0.0681% (0.25 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1326 (1.76, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.78, support = 8.2, residual support = 67.5: HB3 LEU 71 - HN GLY 72 3.94 +/- 0.37 65.028% * 42.4251% (0.71 7.93 67.46) = 59.630% kept QD1 LEU 71 - HN GLY 72 4.57 +/- 0.56 32.777% * 56.9801% (0.88 8.61 67.46) = 40.368% kept HB3 LYS+ 66 - HN GLY 72 7.62 +/- 1.03 1.601% * 0.0412% (0.27 0.02 1.15) = 0.001% QB LYS+ 109 - HN GLY 72 41.59 +/-10.77 0.216% * 0.1310% (0.87 0.02 0.02) = 0.001% HB2 LEU 61 - HN GLY 72 11.07 +/- 1.79 0.267% * 0.0703% (0.47 0.02 0.02) = 0.000% QB ARG+ 78 - HN GLY 72 11.84 +/- 0.61 0.091% * 0.1289% (0.86 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN GLY 72 16.72 +/- 1.34 0.013% * 0.1021% (0.68 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLY 72 18.45 +/- 1.00 0.006% * 0.0456% (0.30 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLY 72 22.01 +/- 1.00 0.002% * 0.0756% (0.50 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1327 (4.29, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.697, support = 0.02, residual support = 0.02: HB2 SER 27 - HN GLY 72 12.23 +/- 0.99 39.079% * 21.1190% (0.86 0.02 0.02) = 57.320% kept HB THR 62 - HN GLY 72 12.60 +/- 1.92 36.019% * 11.5133% (0.47 0.02 0.02) = 28.802% kept HA LYS+ 109 - HN GLY 72 47.69 +/-11.85 3.134% * 21.4501% (0.87 0.02 0.02) = 4.668% kept HA LEU 35 - HN GLY 72 17.36 +/- 0.90 5.128% * 8.2131% (0.33 0.02 0.02) = 2.925% kept HA ASP- 55 - HN GLY 72 15.72 +/- 1.04 10.162% * 3.8325% (0.16 0.02 0.02) = 2.705% kept HA VAL 82 - HN GLY 72 19.29 +/- 0.72 2.625% * 11.5133% (0.47 0.02 0.02) = 2.099% kept HA SER 95 - HN GLY 72 23.53 +/- 7.59 3.322% * 3.3765% (0.14 0.02 0.02) = 0.779% kept HA THR 111 - HN GLY 72 52.87 +/-12.53 0.532% * 18.9823% (0.77 0.02 0.02) = 0.701% kept Distance limit 4.12 A violated in 20 structures by 6.18 A, eliminated. Peak unassigned. Peak 1328 (1.59, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.454, support = 3.35, residual support = 5.34: QD LYS+ 66 - HN GLY 72 5.81 +/- 0.99 30.143% * 60.6858% (0.71 2.19 1.15) = 49.955% kept QD LYS+ 69 - HN GLY 72 5.08 +/- 0.80 52.103% * 34.9746% (0.20 4.54 9.57) = 49.765% kept QD LYS+ 58 - HN GLY 72 7.28 +/- 1.66 14.905% * 0.6204% (0.80 0.02 0.02) = 0.253% HB3 LYS+ 58 - HN GLY 72 8.65 +/- 1.15 2.356% * 0.2832% (0.36 0.02 0.02) = 0.018% HB2 LEU 57 - HN GLY 72 12.95 +/- 1.91 0.254% * 0.6857% (0.88 0.02 0.02) = 0.005% HB3 GLN 49 - HN GLY 72 13.55 +/- 0.65 0.131% * 0.5778% (0.74 0.02 0.02) = 0.002% HG2 ARG+ 47 - HN GLY 72 15.23 +/- 1.24 0.074% * 0.6386% (0.82 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN GLY 72 17.40 +/- 1.04 0.029% * 0.5023% (0.65 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLY 72 23.31 +/- 1.11 0.005% * 0.3640% (0.47 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLY 72 56.81 +/-11.04 0.000% * 0.6676% (0.86 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.05 A, kept. Peak 1329 (8.26, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 9.02, residual support = 36.0: T HN ASP- 70 - HN GLY 72 3.99 +/- 0.13 99.760% * 99.7699% (0.80 10.00 9.02 35.95) = 100.000% kept HN ASP- 52 - HN GLY 72 11.48 +/- 0.73 0.188% * 0.0343% (0.27 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN GLY 72 14.85 +/- 1.35 0.044% * 0.0585% (0.47 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN GLY 72 25.27 +/- 2.36 0.002% * 0.0764% (0.61 1.00 0.02 0.02) = 0.000% HN THR 111 - HN GLY 72 51.64 +/-12.41 0.005% * 0.0151% (0.12 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLY 72 33.61 +/- 7.03 0.001% * 0.0457% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1330 (7.52, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.503, support = 0.02, residual support = 0.02: HD21 ASN 29 - HN GLY 72 13.91 +/- 0.90 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 4.35 A violated in 20 structures by 9.56 A, eliminated. Peak unassigned. Peak 1331 (6.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: QE TYR 22 - HN GLY 72 13.01 +/- 0.72 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.39 A violated in 20 structures by 7.62 A, eliminated. Peak unassigned. Peak 1332 (1.10, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.156, support = 3.65, residual support = 12.4: HB3 LEU 68 - HN GLY 72 5.80 +/- 0.52 94.204% * 86.6093% (0.16 3.65 12.45) = 99.905% kept HG3 LYS+ 32 - HN GLY 72 12.85 +/- 1.09 1.146% * 2.5633% (0.84 0.02 0.02) = 0.036% QG2 THR 2 - HN GLY 72 11.65 +/- 1.85 2.842% * 0.7534% (0.25 0.02 0.02) = 0.026% QG2 THR 10 - HN GLY 72 15.35 +/- 1.39 0.373% * 2.4908% (0.82 0.02 0.02) = 0.011% QG2 THR 11 - HN GLY 72 16.01 +/- 1.39 0.277% * 2.7038% (0.89 0.02 0.02) = 0.009% HG3 LYS+ 20 - HN GLY 72 17.70 +/- 1.04 0.135% * 2.6151% (0.86 0.02 0.02) = 0.004% HG3 ARG+ 78 - HN GLY 72 13.51 +/- 0.54 0.693% * 0.4746% (0.16 0.02 0.02) = 0.004% HB3 LYS+ 20 - HN GLY 72 16.00 +/- 0.93 0.244% * 1.1140% (0.37 0.02 0.02) = 0.003% QG2 THR 14 - HN GLY 72 19.35 +/- 1.21 0.085% * 0.6757% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.38 A, kept. Peak 1333 (0.68, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 3.92, residual support = 17.9: QG2 VAL 73 - HN GLY 72 5.36 +/- 0.65 67.511% * 88.3600% (0.22 4.03 18.40) = 96.995% kept QD1 ILE 79 - HN GLY 72 6.69 +/- 0.53 21.158% * 8.5179% (0.20 0.44 0.26) = 2.930% kept QD1 LEU 31 - HN GLY 72 8.40 +/- 0.79 5.222% * 0.4382% (0.22 0.02 0.02) = 0.037% QD1 LEU 57 - HN GLY 72 10.61 +/- 1.98 3.493% * 0.3913% (0.20 0.02 0.02) = 0.022% QD1 ILE 48 - HN GLY 72 10.40 +/- 0.86 1.577% * 0.2712% (0.14 0.02 0.02) = 0.007% QG2 VAL 4 - HN GLY 72 11.52 +/- 0.52 0.750% * 0.3913% (0.20 0.02 0.02) = 0.005% QG1 VAL 82 - HN GLY 72 15.63 +/- 0.84 0.132% * 1.1370% (0.58 0.02 0.02) = 0.002% QG2 THR 10 - HN GLY 72 15.35 +/- 1.39 0.156% * 0.4932% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1334 (1.44, 6.90, 104.17 ppm): 8 chemical-shift based assignments, quality = 0.282, support = 8.25, residual support = 91.6: HB3 LYS+ 58 - HN GLY 59 3.52 +/- 0.25 75.739% * 62.2125% (0.30 8.27 91.63) = 84.767% kept HG2 LYS+ 58 - HN GLY 59 4.62 +/- 1.03 22.702% * 37.2948% (0.18 8.14 91.63) = 15.232% kept HG12 ILE 79 - HN GLY 59 7.68 +/- 1.16 1.104% * 0.0264% (0.05 0.02 0.02) = 0.001% HG2 ARG+ 78 - HN GLY 59 10.20 +/- 1.63 0.224% * 0.1261% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN GLY 59 11.84 +/- 1.98 0.086% * 0.0677% (0.13 0.02 0.02) = 0.000% QB ALA 65 - HN GLY 59 12.66 +/- 2.17 0.113% * 0.0233% (0.05 0.02 0.02) = 0.000% HG13 ILE 9 - HN GLY 59 15.17 +/- 1.29 0.014% * 0.1394% (0.28 0.02 0.02) = 0.000% QB ALA 13 - HN GLY 59 15.26 +/- 1.81 0.018% * 0.1097% (0.22 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1335 (4.40, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.233, support = 5.62, residual support = 35.9: O HA1 GLY 59 - HN GLY 59 2.91 +/- 0.07 74.009% * 64.8265% (0.25 10.0 4.81 25.51) = 84.274% kept O HA LYS+ 58 - HN GLY 59 3.48 +/- 0.05 25.729% * 34.7956% (0.13 10.0 10.02 91.63) = 15.725% kept HA GLN 56 - HN GLY 59 7.60 +/- 0.25 0.240% * 0.0673% (0.26 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN GLY 59 12.39 +/- 1.52 0.016% * 0.0716% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 59 17.57 +/- 1.24 0.002% * 0.0673% (0.26 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN GLY 59 16.83 +/- 1.56 0.002% * 0.0136% (0.05 1.0 0.02 0.02) = 0.000% HB THR 42 - HN GLY 59 20.93 +/- 1.01 0.001% * 0.0408% (0.16 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 59 49.71 +/-12.32 0.000% * 0.0471% (0.18 1.0 0.02 0.02) = 0.000% HA SER 103 - HN GLY 59 33.71 +/- 7.33 0.000% * 0.0216% (0.08 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLY 59 57.07 +/-13.43 0.000% * 0.0291% (0.11 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 59 42.98 +/-10.05 0.000% * 0.0194% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1336 (1.85, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.23, support = 7.41, residual support = 66.8: HB2 LYS+ 58 - HN GLY 59 3.92 +/- 0.30 34.385% * 62.0014% (0.27 9.02 91.63) = 64.678% kept HB2 LEU 50 - HN GLY 59 3.67 +/- 1.23 51.215% * 17.1326% (0.15 4.59 19.00) = 26.620% kept QB GLU- 60 - HN GLY 59 4.56 +/- 0.78 14.226% * 20.1622% (0.19 4.07 28.23) = 8.702% kept HB VAL 82 - HN GLY 59 12.42 +/- 1.87 0.051% * 0.1502% (0.29 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLY 59 11.31 +/- 1.20 0.050% * 0.1502% (0.29 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLY 59 15.15 +/- 1.98 0.016% * 0.1519% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLY 59 14.40 +/- 1.56 0.010% * 0.0929% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLY 59 13.85 +/- 1.25 0.014% * 0.0575% (0.11 0.02 0.02) = 0.000% QB GLU- 89 - HN GLY 59 16.09 +/- 4.42 0.026% * 0.0236% (0.05 0.02 0.02) = 0.000% HB VAL 39 - HN GLY 59 18.13 +/- 1.36 0.003% * 0.0303% (0.06 0.02 0.02) = 0.000% QB GLU- 98 - HN GLY 59 22.23 +/- 4.42 0.002% * 0.0473% (0.09 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1337 (0.95, 6.90, 104.17 ppm): 5 chemical-shift based assignments, quality = 0.301, support = 10.2, residual support = 147.7: HG LEU 57 - HN GLY 59 2.47 +/- 0.47 99.796% * 99.5076% (0.30 10.25 147.72) = 100.000% kept HG3 ARG+ 74 - HN GLY 59 11.91 +/- 2.21 0.173% * 0.1938% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 59 11.40 +/- 1.70 0.021% * 0.1839% (0.28 0.02 0.02) = 0.000% QG2 VAL 43 - HN GLY 59 13.49 +/- 0.95 0.009% * 0.0484% (0.08 0.02 0.02) = 0.000% QD1 LEU 37 - HN GLY 59 19.29 +/- 1.19 0.001% * 0.0662% (0.10 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.03 A, kept. Peak 1338 (9.48, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 11.0, residual support = 91.6: T HN LYS+ 58 - HN GLY 59 2.18 +/- 0.17 99.997% * 99.9504% (0.29 10.00 10.97 91.63) = 100.000% kept HN THR 10 - HN GLY 59 12.91 +/- 1.29 0.003% * 0.0496% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1339 (0.74, 6.90, 104.17 ppm): 4 chemical-shift based assignments, quality = 0.238, support = 0.296, residual support = 0.264: QD1 LEU 61 - HN GLY 59 6.61 +/- 1.61 34.640% * 84.3160% (0.23 0.34 0.30) = 87.372% kept QG2 ILE 48 - HN GLY 59 5.64 +/- 1.53 63.931% * 6.5205% (0.30 0.02 0.02) = 12.470% kept QG2 THR 10 - HN GLY 59 11.40 +/- 1.70 1.069% * 2.8146% (0.13 0.02 0.02) = 0.090% QD2 LEU 35 - HN GLY 59 12.44 +/- 1.05 0.360% * 6.3489% (0.29 0.02 0.02) = 0.068% Distance limit 4.36 A violated in 4 structures by 0.44 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1340 (3.42, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.17, support = 7.36, residual support = 147.7: HA LEU 57 - HN GLY 59 3.49 +/- 0.17 100.000% *100.0000% (0.17 7.36 147.72) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1341 (0.14, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.261, support = 11.5, residual support = 147.7: QD2 LEU 57 - HN GLY 59 2.39 +/- 0.39 100.000% *100.0000% (0.26 11.51 147.72) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1342 (3.68, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 5.27, residual support = 25.5: O HA2 GLY 59 - HN GLY 59 2.47 +/- 0.14 99.999% * 99.9116% (0.29 10.0 5.27 25.51) = 100.000% kept HA VAL 43 - HN GLY 59 16.52 +/- 1.11 0.001% * 0.0884% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1343 (6.89, 6.90, 104.17 ppm): 1 diagonal assignment: HN GLY 59 - HN GLY 59 (0.29) kept Peak 1345 (1.59, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.209, support = 8.43, residual support = 103.3: HB3 LYS+ 58 - HN GLY 59 3.52 +/- 0.25 60.720% * 15.7700% (0.12 8.27 91.63) = 42.816% kept QD LYS+ 58 - HN GLY 59 4.53 +/- 0.58 18.819% * 36.7463% (0.26 8.98 91.63) = 30.920% kept HB2 LEU 57 - HN GLY 59 4.58 +/- 0.34 13.688% * 39.5756% (0.29 8.56 147.72) = 24.221% kept HB3 GLN 49 - HN GLY 59 6.16 +/- 1.27 6.072% * 7.5184% (0.26 1.84 0.02) = 2.041% kept HG2 ARG+ 47 - HN GLY 59 9.22 +/- 1.51 0.330% * 0.0846% (0.27 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLY 59 10.33 +/- 1.83 0.340% * 0.0788% (0.25 0.02 0.02) = 0.001% QD LYS+ 69 - HN GLY 59 13.12 +/- 1.63 0.029% * 0.0187% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLY 59 19.47 +/- 1.10 0.002% * 0.0648% (0.21 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLY 59 23.39 +/- 1.15 0.001% * 0.0534% (0.17 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLY 59 55.95 +/-12.40 0.000% * 0.0893% (0.28 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.14, 6.90, 104.17 ppm): 9 chemical-shift based assignments, quality = 0.254, support = 0.02, residual support = 0.02: HG3 ARG+ 78 - HN GLY 59 10.28 +/- 1.25 32.289% * 16.5280% (0.28 0.02 0.02) = 39.924% kept QG2 THR 10 - HN GLY 59 11.40 +/- 1.70 25.442% * 15.1957% (0.26 0.02 0.02) = 28.923% kept HB3 LEU 68 - HN GLY 59 11.86 +/- 1.62 14.890% * 16.5280% (0.28 0.02 0.02) = 18.411% kept HG2 ARG+ 74 - HN GLY 59 12.08 +/- 2.13 18.792% * 4.4645% (0.08 0.02 0.02) = 6.276% kept QG2 THR 14 - HN GLY 59 15.78 +/- 1.58 2.853% * 14.9551% (0.25 0.02 0.02) = 3.192% kept QG2 THR 2 - HN GLY 59 17.94 +/- 1.81 1.237% * 14.3368% (0.24 0.02 0.02) = 1.327% kept HB3 LYS+ 20 - HN GLY 59 17.21 +/- 1.00 1.316% * 11.5825% (0.19 0.02 0.02) = 1.140% kept QG2 THR 111 - HN GLY 59 43.39 +/-11.25 1.959% * 3.9862% (0.07 0.02 0.02) = 0.584% kept HG3 LYS+ 20 - HN GLY 59 17.66 +/- 1.09 1.222% * 2.4231% (0.04 0.02 0.02) = 0.222% Distance limit 5.20 A violated in 20 structures by 3.13 A, eliminated. Peak unassigned. Peak 1347 (1.32, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.175, support = 8.35, residual support = 91.6: HB3 LYS+ 58 - HN GLY 59 3.52 +/- 0.25 87.566% * 32.4961% (0.14 8.27 91.63) = 78.245% kept HG3 LYS+ 58 - HN GLY 59 5.31 +/- 0.59 11.850% * 66.7586% (0.28 8.62 91.63) = 21.754% kept HG12 ILE 48 - HN GLY 59 9.58 +/- 1.12 0.285% * 0.0558% (0.10 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 59 11.40 +/- 1.70 0.138% * 0.0567% (0.10 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLY 59 11.25 +/- 1.51 0.115% * 0.0455% (0.08 0.02 0.02) = 0.000% HB3 LEU 35 - HN GLY 59 14.72 +/- 1.07 0.018% * 0.1059% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN GLY 59 17.58 +/- 1.06 0.006% * 0.1605% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN GLY 59 16.14 +/- 1.08 0.010% * 0.0455% (0.08 0.02 0.02) = 0.000% QG LYS+ 92 - HN GLY 59 18.95 +/- 3.66 0.008% * 0.0505% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN GLY 59 19.36 +/- 1.19 0.003% * 0.1189% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLY 59 68.16 +/-13.96 0.000% * 0.1059% (0.19 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1348 (5.16, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.17, support = 3.96, residual support = 3.96: HA PHE 51 - HN GLY 59 5.04 +/- 0.71 98.970% * 99.1178% (0.17 3.96 3.96) = 99.991% kept HA LEU 7 - HN GLY 59 11.63 +/- 1.03 1.030% * 0.8822% (0.30 0.02 0.02) = 0.009% Distance limit 5.27 A violated in 0 structures by 0.19 A, kept. Not enough quality. Peak unassigned. Peak 1352 (9.78, 9.78, 127.15 ppm): 1 diagonal assignment: HN PHE 51 - HN PHE 51 (0.86) kept Peak 1364 (9.48, 9.49, 128.40 ppm): 1 diagonal assignment: HN LYS+ 58 - HN LYS+ 58 (0.97) kept Peak 1365 (3.42, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.671, support = 10.1, residual support = 185.3: O HA LEU 57 - HN LYS+ 58 2.19 +/- 0.02 100.000% *100.0000% (0.67 10.0 10.08 185.26) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1366 (1.43, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 9.74, residual support = 266.6: O HB3 LYS+ 58 - HN LYS+ 58 2.29 +/- 0.13 84.331% * 70.3080% (0.96 10.0 9.80 266.58) = 92.802% kept HG2 LYS+ 58 - HN LYS+ 58 3.34 +/- 0.54 15.618% * 29.4473% (0.90 1.0 8.94 266.58) = 7.198% kept HG2 ARG+ 78 - HN LYS+ 58 9.06 +/- 1.29 0.034% * 0.0347% (0.48 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN LYS+ 58 13.17 +/- 1.77 0.003% * 0.0571% (0.78 1.0 0.02 0.02) = 0.000% QB ALA 65 - HN LYS+ 58 14.02 +/- 2.27 0.005% * 0.0293% (0.40 1.0 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 58 15.56 +/- 1.71 0.001% * 0.0700% (0.96 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 58 11.79 +/- 1.54 0.006% * 0.0102% (0.14 1.0 0.02 0.02) = 0.000% HG13 ILE 9 - HN LYS+ 58 15.47 +/- 1.36 0.001% * 0.0433% (0.59 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1367 (5.13, 9.49, 128.40 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 9.0, residual support = 80.7: HA PHE 51 - HN LYS+ 58 2.96 +/- 0.64 99.912% * 99.6724% (0.92 9.00 80.67) = 100.000% kept HA LEU 7 - HN LYS+ 58 11.12 +/- 0.58 0.069% * 0.0963% (0.40 0.02 0.02) = 0.000% HA THR 11 - HN LYS+ 58 15.33 +/- 0.81 0.009% * 0.1515% (0.63 0.02 0.02) = 0.000% HA MET 46 - HN LYS+ 58 14.97 +/- 0.55 0.010% * 0.0799% (0.33 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1368 (6.89, 9.49, 128.40 ppm): 3 chemical-shift based assignments, quality = 0.968, support = 11.0, residual support = 91.6: T HN GLY 59 - HN LYS+ 58 2.18 +/- 0.17 99.938% * 99.9520% (0.97 10.00 10.97 91.63) = 100.000% kept HE22 GLN 56 - HN LYS+ 58 8.66 +/- 0.97 0.062% * 0.0136% (0.13 1.00 0.02 1.16) = 0.000% HD22 ASN 88 - HN LYS+ 58 18.30 +/- 2.39 0.000% * 0.0344% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.86, 9.49, 128.40 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 9.97, residual support = 247.4: O HB2 LYS+ 58 - HN LYS+ 58 3.44 +/- 0.20 51.519% * 90.1498% (0.92 10.0 10.44 266.58) = 91.666% kept HB2 LEU 50 - HN LYS+ 58 3.80 +/- 1.37 45.210% * 9.3355% (0.40 1.0 4.77 36.22) = 8.330% kept QB GLU- 60 - HN LYS+ 58 5.70 +/- 1.22 3.181% * 0.0692% (0.71 1.0 0.02 1.15) = 0.004% HB VAL 82 - HN LYS+ 58 12.84 +/- 1.38 0.023% * 0.0901% (0.92 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN LYS+ 58 12.42 +/- 1.02 0.020% * 0.0901% (0.92 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 58 14.37 +/- 2.34 0.020% * 0.0920% (0.94 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 58 15.04 +/- 1.08 0.007% * 0.0655% (0.67 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 58 16.80 +/- 4.33 0.011% * 0.0189% (0.19 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LYS+ 58 15.20 +/- 1.07 0.006% * 0.0294% (0.30 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 58 23.06 +/- 4.58 0.002% * 0.0358% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 58 18.77 +/- 1.16 0.002% * 0.0238% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1370 (0.14, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.746, support = 11.6, residual support = 185.3: QD2 LEU 57 - HN LYS+ 58 2.79 +/- 0.43 100.000% *100.0000% (0.75 11.63 185.26) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1371 (1.60, 9.49, 128.40 ppm): 11 chemical-shift based assignments, quality = 0.358, support = 9.77, residual support = 265.0: O HB3 LYS+ 58 - HN LYS+ 58 2.29 +/- 0.13 89.981% * 38.7771% (0.35 10.0 9.80 266.58) = 93.043% kept QD LYS+ 58 - HN LYS+ 58 3.96 +/- 0.69 7.665% * 24.4399% (0.48 1.0 9.15 266.58) = 4.996% kept HB2 LEU 57 - HN LYS+ 58 4.36 +/- 0.11 2.028% * 36.2592% (0.67 1.0 9.62 185.26) = 1.960% kept HB3 GLN 49 - HN LYS+ 58 6.45 +/- 0.88 0.275% * 0.1088% (0.97 1.0 0.02 0.02) = 0.001% QD LYS+ 66 - HN LYS+ 58 11.60 +/- 1.62 0.012% * 0.1095% (0.97 1.0 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 58 10.43 +/- 1.48 0.015% * 0.0577% (0.51 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 58 9.51 +/- 1.08 0.023% * 0.0244% (0.22 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - HN LYS+ 58 24.17 +/- 0.93 0.000% * 0.1013% (0.90 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 58 20.38 +/- 0.92 0.000% * 0.0339% (0.30 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LYS+ 58 20.00 +/- 1.93 0.000% * 0.0217% (0.19 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 58 56.38 +/-12.81 0.000% * 0.0666% (0.59 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1372 (4.38, 9.49, 128.40 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 12.1, residual support = 265.2: O HA LYS+ 58 - HN LYS+ 58 2.91 +/- 0.02 93.988% * 85.4240% (0.88 10.0 12.18 266.58) = 99.181% kept HA1 GLY 59 - HN LYS+ 58 4.82 +/- 0.17 4.674% * 14.1761% (0.37 1.0 7.93 91.63) = 0.819% kept HA GLN 56 - HN LYS+ 58 5.94 +/- 0.22 1.317% * 0.0392% (0.40 1.0 0.02 1.16) = 0.001% HA ASP- 70 - HN LYS+ 58 13.19 +/- 1.17 0.013% * 0.0879% (0.90 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 58 17.05 +/- 1.05 0.003% * 0.0539% (0.55 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN LYS+ 58 18.91 +/- 0.90 0.001% * 0.0919% (0.94 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 58 15.88 +/- 1.17 0.004% * 0.0189% (0.19 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 58 50.14 +/-13.04 0.000% * 0.0934% (0.96 1.0 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 58 22.13 +/- 0.81 0.000% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1373 (0.94, 9.49, 128.40 ppm): 7 chemical-shift based assignments, quality = 0.709, support = 11.3, residual support = 185.3: HG LEU 57 - HN LYS+ 58 3.34 +/- 0.40 96.175% * 99.1740% (0.71 11.31 185.26) = 99.997% kept QG1 VAL 73 - HN LYS+ 58 6.44 +/- 1.13 3.550% * 0.0746% (0.30 0.02 0.02) = 0.003% HG3 ARG+ 74 - HN LYS+ 58 11.66 +/- 1.81 0.175% * 0.1846% (0.75 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 58 11.79 +/- 1.54 0.076% * 0.2242% (0.91 0.02 0.02) = 0.000% QG1 VAL 39 - HN LYS+ 58 14.75 +/- 0.89 0.016% * 0.0746% (0.30 0.02 0.02) = 0.000% QD1 LEU 37 - HN LYS+ 58 19.93 +/- 0.98 0.003% * 0.1935% (0.78 0.02 0.02) = 0.000% QG1 VAL 97 - HN LYS+ 58 20.99 +/- 4.19 0.005% * 0.0746% (0.30 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1375 (0.71, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 11.0, residual support = 185.1: QD1 LEU 57 - HN LYS+ 58 4.51 +/- 0.63 65.602% * 99.2225% (0.92 11.04 185.26) = 99.930% kept QD1 ILE 79 - HN LYS+ 58 5.85 +/- 0.90 19.116% * 0.1798% (0.92 0.02 0.02) = 0.053% QG2 VAL 73 - HN LYS+ 58 7.60 +/- 1.00 3.840% * 0.1755% (0.90 0.02 0.02) = 0.010% QG2 ILE 48 - HN LYS+ 58 6.62 +/- 1.17 10.351% * 0.0333% (0.17 0.02 0.02) = 0.005% QG1 VAL 82 - HN LYS+ 58 10.51 +/- 0.88 0.562% * 0.1000% (0.51 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 58 11.79 +/- 1.54 0.360% * 0.0668% (0.34 0.02 0.02) = 0.000% QD2 LEU 35 - HN LYS+ 58 12.88 +/- 0.79 0.139% * 0.0423% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN LYS+ 58 16.59 +/- 0.90 0.030% * 0.1798% (0.92 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.26, 9.49, 128.40 ppm): 6 chemical-shift based assignments, quality = 0.514, support = 8.62, residual support = 59.7: T HN ASP- 52 - HN LYS+ 58 4.32 +/- 0.71 94.687% * 99.4887% (0.51 10.00 8.62 59.67) = 99.996% kept HN ASP- 55 - HN LYS+ 58 7.36 +/- 0.24 5.081% * 0.0584% (0.30 1.00 0.02 0.02) = 0.003% HN ASP- 70 - HN LYS+ 58 13.53 +/- 1.16 0.182% * 0.1887% (0.97 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LYS+ 58 19.82 +/- 3.14 0.031% * 0.1696% (0.88 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 58 51.66 +/-13.52 0.014% * 0.0526% (0.27 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LYS+ 58 33.84 +/- 7.18 0.006% * 0.0421% (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 1377 (3.66, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.171, support = 7.16, residual support = 91.6: HA2 GLY 59 - HN LYS+ 58 4.55 +/- 0.23 100.000% *100.0000% (0.17 7.16 91.63) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1378 (6.71, 9.49, 128.40 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 8.67, residual support = 80.7: QD PHE 51 - HN LYS+ 58 3.95 +/- 0.47 99.773% * 99.6832% (0.67 8.67 80.67) = 99.999% kept QD TYR 5 - HN LYS+ 58 11.54 +/- 1.00 0.227% * 0.3168% (0.92 0.02 0.02) = 0.001% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1379 (4.58, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1380 (8.15, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1381 (2.02, 9.13, 124.51 ppm): 28 chemical-shift based assignments, quality = 0.76, support = 4.92, residual support = 114.9: O HB ILE 9 - HN ILE 9 2.54 +/- 0.52 73.050% * 88.1779% (0.76 10.0 4.98 116.83) = 97.610% kept QB MET 18 - HN ILE 9 3.38 +/- 0.32 14.571% * 10.8078% (0.68 1.0 2.73 37.98) = 2.386% kept HB ILE 79 - HN ILE 9 5.82 +/- 0.75 1.072% * 0.0964% (0.83 1.0 0.02 0.02) = 0.002% HG3 GLU- 60 - HN ILE 48 5.08 +/- 1.94 8.066% * 0.0091% (0.08 1.0 0.02 13.37) = 0.001% HB2 GLU- 19 - HN ILE 9 6.33 +/- 0.91 0.377% * 0.0562% (0.48 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN ILE 48 5.87 +/- 1.19 1.125% * 0.0086% (0.07 1.0 0.02 15.68) = 0.000% HG3 GLN 49 - HN ILE 48 6.08 +/- 1.37 1.566% * 0.0025% (0.02 1.0 0.02 55.35) = 0.000% HB3 LYS+ 34 - HN ILE 9 10.12 +/- 0.82 0.024% * 0.1035% (0.89 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN ILE 9 10.24 +/- 0.86 0.023% * 0.1091% (0.94 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN ILE 48 8.82 +/- 0.59 0.047% * 0.0076% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ILE 9 15.19 +/- 2.22 0.003% * 0.1154% (1.00 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN ILE 9 11.75 +/- 1.05 0.010% * 0.0321% (0.28 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 9 20.60 +/- 5.77 0.003% * 0.0964% (0.83 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN ILE 48 11.74 +/- 1.87 0.034% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 9 13.10 +/- 0.81 0.005% * 0.0433% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 9 21.43 +/- 4.97 0.001% * 0.0607% (0.52 1.0 0.02 0.02) = 0.000% QG MET 96 - HN ILE 9 19.23 +/- 4.27 0.001% * 0.0517% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 48 12.35 +/- 0.58 0.006% * 0.0082% (0.07 1.0 0.02 0.02) = 0.000% QB MET 18 - HN ILE 48 12.92 +/- 0.82 0.006% * 0.0063% (0.05 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ILE 9 25.28 +/- 7.19 0.000% * 0.0746% (0.64 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 48 12.84 +/- 1.13 0.005% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% QG MET 96 - HN ILE 48 16.89 +/- 3.95 0.002% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 48 19.49 +/- 4.01 0.001% * 0.0076% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ILE 48 17.17 +/- 0.96 0.001% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 48 18.88 +/- 4.57 0.001% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ILE 48 25.01 +/- 4.25 0.000% * 0.0059% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 9 56.33 +/-12.73 0.000% * 0.0882% (0.76 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 48 55.97 +/-11.10 0.000% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1382 (5.03, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 2.37, residual support = 5.79: O HA GLU- 8 - HN ILE 9 2.36 +/- 0.10 99.940% * 99.9124% (0.60 10.0 2.37 5.79) = 100.000% kept HA PHE 16 - HN ILE 9 8.55 +/- 0.57 0.054% * 0.0739% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 8 - HN ILE 48 12.81 +/- 0.64 0.004% * 0.0079% (0.05 1.0 0.02 0.02) = 0.000% HA PHE 16 - HN ILE 48 16.37 +/- 1.55 0.001% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1383 (1.84, 9.13, 124.51 ppm): 22 chemical-shift based assignments, quality = 0.414, support = 1.28, residual support = 3.98: HG LEU 35 - HN ILE 9 6.03 +/- 1.22 15.831% * 16.6191% (0.48 0.84 1.23) = 39.700% kept HB2 LEU 35 - HN ILE 9 6.50 +/- 0.91 8.279% * 14.2725% (0.48 0.72 1.23) = 17.831% kept HG3 PRO 17 - HN ILE 9 6.61 +/- 0.92 6.396% * 16.9704% (0.72 0.57 0.20) = 16.379% kept QB GLU- 60 - HN ILE 48 5.27 +/- 1.91 32.733% * 2.3120% (0.01 4.10 13.37) = 11.420% kept QB LYS+ 32 - HN ILE 48 5.37 +/- 0.57 19.351% * 1.4662% (0.06 0.60 13.13) = 4.281% kept HG2 LYS+ 32 - HN ILE 48 7.45 +/- 0.98 3.698% * 6.9131% (0.07 2.39 13.13) = 3.857% kept HB3 MET 46 - HN ILE 48 6.42 +/- 0.78 5.973% * 3.1273% (0.02 3.15 15.68) = 2.819% kept HB VAL 82 - HN ILE 48 7.62 +/- 0.95 3.221% * 3.0483% (0.06 1.24 11.49) = 1.482% kept HB2 LEU 50 - HN ILE 48 8.39 +/- 0.59 1.166% * 6.2819% (0.08 2.02 2.43) = 1.106% kept HB VAL 82 - HN ILE 9 10.96 +/- 0.99 0.255% * 25.8861% (0.76 0.83 0.02) = 0.996% kept QB LYS+ 32 - HN ILE 9 9.17 +/- 0.72 0.706% * 0.6214% (0.76 0.02 0.02) = 0.066% HB2 LEU 50 - HN ILE 9 11.47 +/- 1.17 0.198% * 0.7848% (0.96 0.02 0.02) = 0.023% HG2 LYS+ 32 - HN ILE 9 11.87 +/- 0.66 0.148% * 0.7293% (0.89 0.02 0.02) = 0.016% HB3 MET 46 - HN ILE 9 10.43 +/- 0.83 0.336% * 0.2510% (0.31 0.02 0.02) = 0.013% HB2 LEU 35 - HN ILE 48 9.34 +/- 0.72 0.733% * 0.0314% (0.04 0.02 0.02) = 0.003% HG LEU 35 - HN ILE 48 9.67 +/- 0.93 0.557% * 0.0314% (0.04 0.02 0.02) = 0.003% QB GLU- 60 - HN ILE 9 12.75 +/- 1.96 0.103% * 0.1424% (0.17 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN ILE 9 14.58 +/- 0.74 0.044% * 0.3052% (0.37 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN ILE 48 11.48 +/- 1.34 0.199% * 0.0242% (0.03 0.02 0.02) = 0.001% HG3 PRO 17 - HN ILE 48 14.84 +/- 1.89 0.041% * 0.0468% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ILE 9 17.98 +/- 1.08 0.012% * 0.1255% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ILE 48 16.52 +/- 0.81 0.022% * 0.0099% (0.01 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1384 (9.13, 9.13, 124.51 ppm): 2 diagonal assignments: HN ILE 9 - HN ILE 9 (0.99) kept HN ILE 48 - HN ILE 48 (0.02) kept Peak 1385 (1.49, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.685, support = 4.28, residual support = 113.2: HG12 ILE 9 - HN ILE 9 3.44 +/- 0.64 65.501% * 82.5802% (0.72 4.07 116.83) = 94.076% kept HB3 ARG+ 47 - HN ILE 48 4.17 +/- 0.29 22.786% * 14.9351% (0.07 7.53 56.11) = 5.919% kept QD LYS+ 32 - HN ILE 48 5.56 +/- 1.29 10.419% * 0.0123% (0.02 0.02 13.13) = 0.002% HG12 ILE 79 - HN ILE 9 8.09 +/- 0.66 0.535% * 0.1552% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 21 - HN ILE 9 10.24 +/- 0.83 0.107% * 0.4470% (0.80 0.02 1.31) = 0.001% QG LYS+ 33 - HN ILE 9 13.11 +/- 0.66 0.026% * 0.5387% (0.96 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN ILE 9 12.76 +/- 0.86 0.026% * 0.5006% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 9 13.75 +/- 0.64 0.020% * 0.5125% (0.91 0.02 0.02) = 0.000% QD LYS+ 32 - HN ILE 9 11.74 +/- 0.70 0.052% * 0.1552% (0.28 0.02 0.02) = 0.000% HG12 ILE 79 - HN ILE 48 8.67 +/- 0.59 0.323% * 0.0123% (0.02 0.02 0.02) = 0.000% QG LYS+ 33 - HN ILE 48 11.01 +/- 1.05 0.083% * 0.0427% (0.08 0.02 0.58) = 0.000% HB3 LYS+ 58 - HN ILE 48 11.03 +/- 0.93 0.085% * 0.0406% (0.07 0.02 0.02) = 0.000% HG12 ILE 9 - HN ILE 48 12.68 +/- 1.59 0.033% * 0.0321% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN ILE 48 18.75 +/- 0.53 0.003% * 0.0354% (0.06 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1386 (0.85, 9.13, 124.51 ppm): 24 chemical-shift based assignments, quality = 0.934, support = 4.63, residual support = 116.6: QD1 ILE 9 - HN ILE 9 2.30 +/- 0.36 87.247% * 37.0443% (0.94 4.59 116.83) = 90.583% kept QG2 ILE 9 - HN ILE 9 3.52 +/- 0.22 8.844% * 37.2737% (0.86 5.04 116.83) = 9.239% kept QG2 THR 10 - HN ILE 9 6.38 +/- 0.45 0.245% * 23.7507% (0.74 3.77 62.77) = 0.163% QG2 THR 10 - HN ILE 48 6.96 +/- 1.35 0.581% * 0.7136% (0.06 1.43 0.27) = 0.012% QG2 ILE 79 - HN ILE 9 5.42 +/- 0.62 0.662% * 0.0965% (0.56 0.02 0.02) = 0.002% QG2 VAL 39 - HN ILE 9 7.93 +/- 1.10 0.167% * 0.1424% (0.83 0.02 0.02) = 0.001% QD1 LEU 7 - HN ILE 9 6.80 +/- 0.56 0.157% * 0.0830% (0.48 0.02 0.91) = 0.000% QG2 VAL 84 - HN ILE 48 5.38 +/- 0.84 0.881% * 0.0082% (0.05 0.02 0.02) = 0.000% QG2 ILE 79 - HN ILE 48 5.43 +/- 0.62 0.720% * 0.0076% (0.04 0.02 0.02) = 0.000% QD1 LEU 68 - HN ILE 9 9.02 +/- 0.96 0.028% * 0.1690% (0.99 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 9 9.58 +/- 0.88 0.026% * 0.1645% (0.96 0.02 0.02) = 0.000% QG1 VAL 84 - HN ILE 48 6.99 +/- 0.80 0.246% * 0.0121% (0.07 0.02 0.02) = 0.000% QD1 LEU 50 - HN ILE 9 10.47 +/- 0.58 0.013% * 0.1238% (0.72 0.02 0.02) = 0.000% QG2 ILE 9 - HN ILE 48 8.88 +/- 1.56 0.044% * 0.0117% (0.07 0.02 0.02) = 0.000% QG2 VAL 84 - HN ILE 9 12.51 +/- 0.71 0.004% * 0.1034% (0.60 0.02 0.02) = 0.000% QG1 VAL 84 - HN ILE 9 14.15 +/- 0.82 0.002% * 0.1529% (0.89 0.02 0.02) = 0.000% QD1 LEU 50 - HN ILE 48 8.85 +/- 0.44 0.034% * 0.0098% (0.06 0.02 2.43) = 0.000% QD1 ILE 9 - HN ILE 48 9.73 +/- 1.05 0.025% * 0.0128% (0.07 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 48 10.07 +/- 0.98 0.019% * 0.0113% (0.07 0.02 0.02) = 0.000% QD1 LEU 68 - HN ILE 48 10.46 +/- 0.57 0.012% * 0.0134% (0.08 0.02 0.02) = 0.000% QD1 LEU 7 - HN ILE 48 9.81 +/- 0.77 0.021% * 0.0066% (0.04 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 48 10.37 +/- 1.26 0.017% * 0.0056% (0.03 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 9 15.69 +/- 1.27 0.001% * 0.0701% (0.41 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 48 13.91 +/- 1.29 0.002% * 0.0130% (0.08 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1387 (5.52, 9.13, 124.51 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 5.28, residual support = 116.8: O HA ILE 9 - HN ILE 9 2.91 +/- 0.01 99.912% * 99.9921% (0.83 10.0 5.28 116.83) = 100.000% kept HA ILE 9 - HN ILE 48 9.78 +/- 0.96 0.088% * 0.0079% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1388 (8.85, 9.13, 124.51 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 5.61, residual support = 38.0: T HN MET 18 - HN ILE 9 2.58 +/- 0.53 96.054% * 99.7661% (0.86 10.00 5.61 37.98) = 100.000% kept HN THR 62 - HN ILE 48 5.67 +/- 1.25 3.904% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HN TYR 5 - HN ILE 9 11.60 +/- 0.61 0.023% * 0.1148% (0.99 1.00 0.02 0.02) = 0.000% T HN MET 18 - HN ILE 48 13.30 +/- 1.11 0.010% * 0.0791% (0.07 10.00 0.02 0.02) = 0.000% HN THR 62 - HN ILE 9 16.09 +/- 2.01 0.005% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HN TYR 5 - HN ILE 48 16.02 +/- 0.50 0.003% * 0.0091% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1390 (8.12, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.977, support = 2.98, residual support = 5.79: HN GLU- 8 - HN ILE 9 4.50 +/- 0.14 99.085% * 97.1787% (0.98 2.98 5.79) = 99.999% kept HN GLY 25 - HN ILE 9 15.93 +/- 0.98 0.053% * 0.4825% (0.72 0.02 0.02) = 0.000% HN GLU- 8 - HN ILE 48 11.44 +/- 0.73 0.423% * 0.0516% (0.08 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 9 23.91 +/- 6.64 0.081% * 0.2266% (0.34 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 9 16.29 +/- 0.99 0.046% * 0.2494% (0.37 0.02 0.02) = 0.000% HN THR 2 - HN ILE 9 21.31 +/- 1.31 0.010% * 0.5763% (0.86 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 48 12.58 +/- 0.95 0.243% * 0.0198% (0.03 0.02 0.02) = 0.000% HN GLY 25 - HN ILE 48 16.67 +/- 0.77 0.040% * 0.0382% (0.06 0.02 0.02) = 0.000% HN THR 106 - HN ILE 9 36.03 +/-10.01 0.002% * 0.4030% (0.60 0.02 0.02) = 0.000% HN THR 2 - HN ILE 48 24.26 +/- 1.31 0.004% * 0.0457% (0.07 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 48 22.79 +/- 4.33 0.011% * 0.0180% (0.03 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 36.21 +/- 6.49 0.001% * 0.0319% (0.05 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 9 68.45 +/-14.67 0.000% * 0.6285% (0.94 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 48 67.65 +/-13.49 0.000% * 0.0498% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1391 (1.05, 9.13, 124.51 ppm): 8 chemical-shift based assignments, quality = 0.75, support = 2.87, residual support = 42.3: QG2 THR 10 - HN ILE 9 6.38 +/- 0.45 8.855% * 77.7966% (0.98 3.77 62.77) = 61.722% kept QB ALA 81 - HN ILE 9 5.48 +/- 0.78 24.165% * 12.2568% (0.52 1.11 4.43) = 26.537% kept QB ALA 81 - HN ILE 48 4.94 +/- 0.81 49.298% * 1.9501% (0.04 2.23 27.64) = 8.614% kept QG2 THR 10 - HN ILE 48 6.96 +/- 1.35 10.666% * 2.3374% (0.08 1.43 0.27) = 2.234% kept HB3 LEU 50 - HN ILE 48 8.24 +/- 0.59 2.013% * 4.8042% (0.08 2.95 2.43) = 0.866% kept QD2 LEU 71 - HN ILE 48 7.58 +/- 1.17 4.632% * 0.0326% (0.08 0.02 0.02) = 0.014% HB3 LEU 50 - HN ILE 9 11.61 +/- 0.83 0.266% * 0.4111% (0.98 0.02 0.02) = 0.010% QD2 LEU 71 - HN ILE 9 13.31 +/- 1.16 0.106% * 0.4111% (0.98 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.33, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.0603, support = 3.63, residual support = 13.4: HG2 GLU- 60 - HN ILE 48 5.63 +/- 2.16 98.183% * 91.8434% (0.06 3.64 13.37) = 99.963% kept HG2 GLU- 60 - HN ILE 9 15.16 +/- 2.65 0.452% * 6.3749% (0.76 0.02 0.02) = 0.032% HG2 GLN 56 - HN ILE 9 19.43 +/- 1.68 0.185% * 1.6508% (0.20 0.02 0.02) = 0.003% HG2 GLN 56 - HN ILE 48 16.06 +/- 1.37 1.179% * 0.1308% (0.02 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 7 structures by 1.01 A, kept. Peak 1394 (4.79, 8.40, 122.50 ppm): 2 chemical-shift based assignments, quality = 0.186, support = 6.62, residual support = 71.7: O HA GLN 49 - HN LEU 50 2.27 +/- 0.09 100.000% * 99.6180% (0.19 10.0 6.62 71.73) = 100.000% kept HA GLN 49 - HN ARG+ 110 47.28 +/-11.14 0.000% * 0.3820% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1395 (4.28, 8.40, 122.50 ppm): 14 chemical-shift based assignments, quality = 0.879, support = 1.0, residual support = 4.2: O HA LYS+ 109 - HN ARG+ 110 2.18 +/- 0.00 99.162% * 98.9139% (0.88 10.0 1.00 4.20) = 99.998% kept HA THR 111 - HN ARG+ 110 4.91 +/- 0.28 0.801% * 0.2186% (0.97 1.0 0.02 1.00) = 0.002% HB THR 62 - HN LEU 50 10.34 +/- 1.45 0.012% * 0.0516% (0.23 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 50 9.41 +/- 0.75 0.018% * 0.0128% (0.06 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 50 11.44 +/- 0.50 0.005% * 0.0114% (0.05 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN LEU 50 14.97 +/- 0.71 0.001% * 0.0440% (0.20 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN LEU 50 16.04 +/- 1.11 0.001% * 0.0372% (0.17 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN ARG+ 110 48.66 +/-10.99 0.000% * 0.0491% (0.22 1.0 0.02 0.02) = 0.000% HB THR 62 - HN ARG+ 110 47.59 +/- 9.14 0.000% * 0.1978% (0.88 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 50 46.56 +/-11.61 0.000% * 0.0516% (0.23 1.0 0.02 0.02) = 0.000% HA THR 111 - HN LEU 50 51.52 +/-12.77 0.000% * 0.0570% (0.25 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN ARG+ 110 43.18 +/- 9.51 0.000% * 0.1686% (0.75 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN ARG+ 110 44.92 +/- 9.11 0.000% * 0.1427% (0.63 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ARG+ 110 44.31 +/-10.62 0.000% * 0.0437% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1396 (3.93, 8.31, 122.50 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 7.44, residual support = 204.5: O HA LEU 28 - HN LEU 28 2.74 +/- 0.05 86.380% * 67.3794% (0.15 10.0 7.49 216.38) = 93.172% kept HB3 SER 27 - HN LEU 28 3.77 +/- 0.21 13.552% * 31.4692% (0.21 1.0 6.74 42.27) = 6.827% kept HD3 PRO 23 - HN LEU 28 9.32 +/- 0.61 0.061% * 0.2313% (0.52 1.0 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 28 14.17 +/- 0.36 0.005% * 0.2079% (0.46 1.0 0.02 0.02) = 0.000% QA GLY 86 - HN LEU 28 18.85 +/- 1.60 0.001% * 0.2967% (0.66 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN LEU 28 18.43 +/- 0.86 0.001% * 0.2198% (0.49 1.0 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 28 19.83 +/- 1.13 0.001% * 0.1958% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1397 (1.35, 8.31, 122.50 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 7.43, residual support = 216.4: O HB3 LEU 28 - HN LEU 28 2.48 +/- 0.40 90.524% * 88.5160% (0.65 10.0 7.43 216.38) = 98.733% kept HG LEU 28 - HN LEU 28 4.12 +/- 0.61 9.437% * 10.8973% (0.21 1.0 7.70 216.38) = 1.267% kept HB3 LEU 35 - HN LEU 28 11.40 +/- 0.54 0.010% * 0.0593% (0.44 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 28 12.50 +/- 0.93 0.007% * 0.0701% (0.52 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 28 13.92 +/- 0.88 0.004% * 0.0885% (0.65 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 28 13.97 +/- 1.20 0.004% * 0.0868% (0.64 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 28 12.93 +/- 1.26 0.007% * 0.0259% (0.19 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 28 14.60 +/- 1.04 0.002% * 0.0588% (0.43 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 28 15.56 +/- 1.12 0.002% * 0.0283% (0.21 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LEU 28 15.11 +/- 0.84 0.002% * 0.0229% (0.17 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 28 38.88 +/- 8.77 0.000% * 0.0868% (0.64 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 28 65.86 +/-11.29 0.000% * 0.0593% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1398 (2.10, 8.31, 122.50 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 7.43, residual support = 216.4: O HB2 LEU 28 - HN LEU 28 2.61 +/- 0.35 99.949% * 99.8291% (0.67 10.0 7.43 216.38) = 100.000% kept HB2 LYS+ 34 - HN LEU 28 10.92 +/- 0.67 0.033% * 0.0378% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 43 - HN LEU 28 12.23 +/- 1.69 0.018% * 0.0378% (0.25 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 28 21.59 +/- 1.56 0.000% * 0.0953% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1399 (4.69, 8.31, 122.50 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 6.67, residual support = 42.3: O HA SER 27 - HN LEU 28 2.33 +/- 0.10 99.904% * 99.6568% (0.56 10.0 6.67 42.27) = 100.000% kept HA ASP- 63 - HN LEU 28 7.60 +/- 0.57 0.096% * 0.1070% (0.61 1.0 0.02 11.03) = 0.000% HA ASN 88 - HN LEU 28 20.90 +/- 1.90 0.000% * 0.1151% (0.65 1.0 0.02 0.02) = 0.000% HA MET 18 - HN LEU 28 19.47 +/- 0.71 0.000% * 0.0675% (0.38 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN LEU 28 19.06 +/- 0.98 0.000% * 0.0535% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1400 (0.54, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.118, support = 7.5, residual support = 216.4: QD1 LEU 28 - HN LEU 28 3.98 +/- 0.33 100.000% *100.0000% (0.12 7.50 216.38) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1401 (0.82, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.166, support = 6.92, residual support = 198.2: QD2 LEU 28 - HN LEU 28 3.73 +/- 0.74 78.456% * 69.4370% (0.13 7.50 216.38) = 91.467% kept HG LEU 71 - HN LEU 28 5.23 +/- 0.67 18.890% * 26.8228% (0.52 0.75 2.73) = 8.507% kept QD2 LEU 61 - HN LEU 28 8.54 +/- 1.16 1.092% * 0.8119% (0.59 0.02 27.00) = 0.015% QG2 ILE 79 - HN LEU 28 8.58 +/- 0.79 0.760% * 0.5677% (0.41 0.02 0.02) = 0.007% QG2 ILE 9 - HN LEU 28 11.77 +/- 1.49 0.182% * 0.2889% (0.21 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 28 12.93 +/- 1.26 0.079% * 0.6096% (0.44 0.02 0.02) = 0.001% QG2 VAL 84 - HN LEU 28 12.48 +/- 0.67 0.078% * 0.5299% (0.38 0.02 0.02) = 0.001% QD2 LEU 7 - HN LEU 28 10.54 +/- 0.98 0.235% * 0.1444% (0.10 0.02 0.02) = 0.001% QD1 ILE 9 - HN LEU 28 11.23 +/- 0.71 0.146% * 0.2084% (0.15 0.02 0.02) = 0.001% QG1 VAL 84 - HN LEU 28 13.43 +/- 1.01 0.052% * 0.2602% (0.19 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 28 14.55 +/- 0.72 0.031% * 0.3193% (0.23 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.04 A, kept. Peak 1402 (9.35, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 11.3, residual support = 113.0: T HN ASN 29 - HN LEU 28 2.86 +/- 0.15 100.000% *100.0000% (0.67 10.00 11.34 112.97) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1403 (3.53, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 7.29, residual support = 165.4: HA2 GLY 64 - HN LEU 28 3.47 +/- 0.72 100.000% *100.0000% (0.67 7.29 165.39) = 100.000% kept Distance limit 4.41 A violated in 1 structures by 0.05 A, kept. Peak 1404 (4.31, 8.31, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.464, support = 7.25, residual support = 42.3: HB2 SER 27 - HN LEU 28 3.12 +/- 0.33 99.712% * 98.4772% (0.46 7.25 42.27) = 99.999% kept HA SER 95 - HN LEU 28 18.82 +/- 9.24 0.161% * 0.2871% (0.49 0.02 0.02) = 0.000% HA LYS+ 69 - HN LEU 28 10.37 +/- 0.97 0.110% * 0.0692% (0.12 0.02 0.02) = 0.000% HA ASP- 75 - HN LEU 28 14.92 +/- 0.95 0.011% * 0.2080% (0.36 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 28 16.57 +/- 1.15 0.005% * 0.3953% (0.68 0.02 0.02) = 0.000% HA ASP- 55 - HN LEU 28 21.62 +/- 0.83 0.001% * 0.3021% (0.52 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 28 44.02 +/- 8.86 0.000% * 0.1625% (0.28 0.02 0.02) = 0.000% HA THR 111 - HN LEU 28 49.20 +/- 9.87 0.000% * 0.0986% (0.17 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1405 (7.38, 8.31, 122.50 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 2.04, residual support = 6.87: HN LYS+ 66 - HN LEU 28 3.55 +/- 0.50 99.983% * 99.2693% (0.59 2.04 6.87) = 100.000% kept HD22 ASN 12 - HN LEU 28 19.02 +/- 2.48 0.014% * 0.3471% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HN LEU 28 21.08 +/- 0.76 0.003% * 0.3836% (0.23 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1406 (8.95, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 6.01, residual support = 42.3: T HN SER 27 - HN LEU 28 4.44 +/- 0.10 100.000% *100.0000% (0.67 10.00 6.01 42.27) = 100.000% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1407 (4.56, 8.34, 122.86 ppm): 21 chemical-shift based assignments, quality = 0.601, support = 4.38, residual support = 16.5: O HA TYR 100 - HN GLU- 101 2.51 +/- 0.38 64.161% * 96.9186% (0.61 10.0 4.42 16.78) = 98.458% kept O HA ASP- 112 - HN ASP- 112 2.76 +/- 0.02 35.825% * 2.7191% (0.02 10.0 1.82 0.97) = 1.542% kept HA PHE 91 - HN GLU- 101 20.68 +/- 4.98 0.003% * 0.0412% (0.26 1.0 0.02 0.02) = 0.000% HA SER 45 - HN GLU- 101 22.01 +/- 5.47 0.001% * 0.0371% (0.23 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 101 14.29 +/- 1.44 0.002% * 0.0181% (0.11 1.0 0.02 0.02) = 0.000% HB THR 10 - HN GLU- 101 24.08 +/- 6.13 0.000% * 0.1263% (0.80 1.0 0.02 0.02) = 0.000% HB THR 10 - HN LEU 28 15.27 +/- 1.54 0.002% * 0.0102% (0.06 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LEU 28 13.37 +/- 1.09 0.003% * 0.0030% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN GLU- 101 27.16 +/- 7.64 0.000% * 0.0333% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 28 16.17 +/- 0.69 0.001% * 0.0027% (0.02 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LEU 28 24.36 +/- 6.40 0.000% * 0.0078% (0.05 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 28 21.08 +/- 4.02 0.000% * 0.0033% (0.02 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 112 20.71 +/- 1.07 0.000% * 0.0030% (0.02 1.0 0.02 0.02) = 0.000% HA ASP- 112 - HN GLU- 101 34.42 +/- 2.86 0.000% * 0.0181% (0.11 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 112 35.36 +/- 2.36 0.000% * 0.0160% (0.10 1.0 0.02 0.02) = 0.000% HB THR 10 - HN ASP- 112 49.84 +/-11.44 0.000% * 0.0209% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 28 34.65 +/- 6.43 0.000% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 112 48.30 +/- 9.11 0.000% * 0.0061% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 112 51.36 +/-12.36 0.000% * 0.0055% (0.03 1.0 0.02 0.02) = 0.000% HA ASP- 112 - HN LEU 28 51.89 +/-10.58 0.000% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 112 48.02 +/- 7.91 0.000% * 0.0068% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1408 (8.34, 8.34, 122.86 ppm): 3 diagonal assignments: HN GLU- 101 - HN GLU- 101 (0.78) kept HN ASP- 112 - HN ASP- 112 (0.13) kept HN LEU 28 - HN LEU 28 (0.02) kept Peak 1409 (1.88, 8.34, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.754, support = 3.55, residual support = 16.5: O QB GLU- 101 - HN GLU- 101 2.33 +/- 0.17 98.690% * 99.0610% (0.75 10.0 3.55 16.55) = 100.000% kept QB GLU- 98 - HN GLU- 101 7.03 +/- 0.87 0.167% * 0.1083% (0.82 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 28 5.52 +/- 0.63 0.852% * 0.0014% (0.01 1.0 0.02 6.87) = 0.000% QB GLU- 60 - HN LEU 28 10.04 +/- 1.55 0.039% * 0.0065% (0.05 1.0 0.02 0.17) = 0.000% QB LYS+ 32 - HN LEU 28 7.21 +/- 0.61 0.143% * 0.0014% (0.01 1.0 0.02 7.62) = 0.000% HB2 LYS+ 69 - HN LEU 28 9.69 +/- 0.89 0.026% * 0.0068% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.07 +/- 0.29 0.060% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 101 20.98 +/- 5.22 0.001% * 0.1083% (0.82 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 22.59 +/- 5.50 0.001% * 0.1102% (0.84 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 101 27.33 +/-10.32 0.003% * 0.0193% (0.15 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 19.32 +/- 6.50 0.005% * 0.0087% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 28 12.90 +/- 1.66 0.005% * 0.0071% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 22.26 +/- 6.25 0.001% * 0.0341% (0.26 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 24.40 +/- 4.74 0.000% * 0.0802% (0.61 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 46.56 +/-11.29 0.001% * 0.0133% (0.10 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 14.12 +/- 1.31 0.002% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 16.18 +/- 0.64 0.001% * 0.0089% (0.07 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 101 20.50 +/- 3.95 0.000% * 0.0170% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 30.39 +/- 7.32 0.000% * 0.0844% (0.64 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 101 31.59 +/- 7.84 0.000% * 0.0884% (0.67 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 101 24.95 +/- 5.54 0.000% * 0.0170% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 30.67 +/- 6.71 0.000% * 0.0495% (0.38 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 22.97 +/- 5.76 0.000% * 0.0080% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 19.61 +/- 2.40 0.000% * 0.0087% (0.07 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 27.17 +/- 7.19 0.000% * 0.0170% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 28 17.09 +/- 1.34 0.001% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 55.45 +/-13.96 0.000% * 0.0082% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 28.84 +/- 2.15 0.000% * 0.0164% (0.12 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 28 20.76 +/- 1.54 0.000% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 55.05 +/-12.16 0.000% * 0.0140% (0.11 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 34.99 +/- 2.58 0.000% * 0.0179% (0.14 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 53.07 +/-11.21 0.000% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 43.86 +/- 9.17 0.000% * 0.0179% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 47.78 +/-10.37 0.000% * 0.0182% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 55.78 +/-12.68 0.000% * 0.0146% (0.11 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 112 43.98 +/- 8.56 0.000% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 112 49.99 +/-12.35 0.000% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 48.34 +/- 9.15 0.000% * 0.0056% (0.04 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 112 52.41 +/-14.55 0.000% * 0.0032% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1410 (7.06, 8.34, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.797, support = 4.43, residual support = 18.6: QD TYR 100 - HN GLU- 101 3.54 +/- 0.88 77.082% * 93.2982% (0.81 4.43 16.78) = 98.090% kept HD22 ASN 29 - HN LEU 28 4.79 +/- 1.02 22.828% * 6.1332% (0.05 4.79 112.97) = 1.910% kept HD22 ASN 29 - HN GLU- 101 23.75 +/- 7.75 0.018% * 0.3171% (0.61 0.02 0.02) = 0.000% QD TYR 107 - HN ASP- 112 13.05 +/- 1.05 0.056% * 0.0127% (0.02 0.02 0.02) = 0.000% QD TYR 107 - HN GLU- 101 19.00 +/- 1.91 0.006% * 0.0765% (0.15 0.02 0.02) = 0.000% QD TYR 100 - HN LEU 28 22.12 +/- 6.17 0.009% * 0.0340% (0.07 0.02 0.02) = 0.000% QD TYR 100 - HN ASP- 112 31.57 +/- 2.56 0.000% * 0.0697% (0.13 0.02 0.02) = 0.000% HD22 ASN 29 - HN ASP- 112 49.57 +/-10.14 0.000% * 0.0525% (0.10 0.02 0.02) = 0.000% QD TYR 107 - HN LEU 28 35.57 +/- 6.65 0.000% * 0.0062% (0.01 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1413 (4.78, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1414 (8.28, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1415 (4.38, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1416 (1.84, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1417 (8.57, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.14, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1419 (4.24, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1420 (2.42, 8.34, 123.76 ppm): 3 chemical-shift based assignments, quality = 0.301, support = 3.99, residual support = 37.4: O HB3 ASP- 83 - HN ASP- 83 2.72 +/- 0.46 99.997% * 99.6627% (0.30 10.0 3.99 37.35) = 100.000% kept HG3 MET 26 - HN ASP- 83 18.52 +/- 1.45 0.002% * 0.2922% (0.88 1.0 0.02 0.02) = 0.000% HB3 ASP- 55 - HN ASP- 83 20.47 +/- 1.79 0.001% * 0.0451% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1421 (2.85, 8.34, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.301, support = 3.99, residual support = 37.4: O HB2 ASP- 83 - HN ASP- 83 2.61 +/- 0.45 100.000% *100.0000% (0.30 10.0 3.99 37.35) = 100.000% kept Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1422 (4.31, 8.34, 123.76 ppm): 7 chemical-shift based assignments, quality = 0.875, support = 4.16, residual support = 26.0: O HA VAL 82 - HN ASP- 83 2.26 +/- 0.08 99.998% * 99.6640% (0.87 10.0 4.16 25.97) = 100.000% kept HA SER 95 - HN ASP- 83 17.47 +/- 2.23 0.001% * 0.0650% (0.57 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN ASP- 83 18.82 +/- 1.36 0.000% * 0.0768% (0.67 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 83 19.05 +/- 1.69 0.000% * 0.0691% (0.61 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN ASP- 83 21.17 +/- 0.53 0.000% * 0.0451% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 83 42.29 +/-10.02 0.000% * 0.0489% (0.43 1.0 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 83 47.28 +/-10.99 0.000% * 0.0310% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1423 (0.85, 8.34, 123.76 ppm): 12 chemical-shift based assignments, quality = 0.667, support = 2.96, residual support = 7.88: QG2 THR 10 - HN ASP- 83 4.09 +/- 1.04 54.812% * 27.4346% (0.65 3.20 3.46) = 61.529% kept QG2 VAL 84 - HN ASP- 83 5.01 +/- 0.76 19.976% * 25.4047% (0.61 3.16 20.59) = 20.765% kept QG2 VAL 39 - HN ASP- 83 5.16 +/- 0.74 18.116% * 15.7302% (0.79 1.50 2.03) = 11.660% kept QG1 VAL 84 - HN ASP- 83 6.23 +/- 0.48 4.905% * 30.0311% (0.84 2.71 20.59) = 6.028% kept QG2 ILE 9 - HN ASP- 83 8.07 +/- 1.03 1.312% * 0.2159% (0.81 0.02 0.02) = 0.012% QD1 ILE 9 - HN ASP- 83 10.36 +/- 1.23 0.310% * 0.2292% (0.87 0.02 0.02) = 0.003% QG2 ILE 79 - HN ASP- 83 9.14 +/- 0.26 0.398% * 0.1513% (0.57 0.02 0.02) = 0.002% QD2 LEU 37 - HN ASP- 83 12.15 +/- 1.00 0.086% * 0.2159% (0.81 0.02 0.02) = 0.001% QD1 LEU 68 - HN ASP- 83 14.98 +/- 0.89 0.022% * 0.2257% (0.85 0.02 0.02) = 0.000% QD1 LEU 50 - HN ASP- 83 14.49 +/- 0.43 0.024% * 0.1513% (0.57 0.02 0.02) = 0.000% QD1 LEU 7 - HN ASP- 83 13.70 +/- 0.84 0.033% * 0.0961% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 83 18.62 +/- 1.36 0.006% * 0.1138% (0.43 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 1424 (4.86, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.9, residual support = 37.4: O HA ASP- 83 - HN ASP- 83 2.79 +/- 0.03 99.075% * 99.7588% (0.84 10.0 3.90 37.35) = 100.000% kept HA THR 10 - HN ASP- 83 6.84 +/- 1.21 0.911% * 0.0513% (0.43 1.0 0.02 3.46) = 0.000% HA ILE 79 - HN ASP- 83 12.29 +/- 0.23 0.014% * 0.0881% (0.74 1.0 0.02 0.02) = 0.000% HA ASP- 54 - HN ASP- 83 22.75 +/- 1.59 0.000% * 0.1018% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.34, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.463, support = 3.76, residual support = 34.2: HD22 ASN 12 - HN ASP- 83 3.65 +/- 1.45 84.460% * 89.8635% (0.46 3.81 34.67) = 98.659% kept HN THR 14 - HN ASP- 83 6.11 +/- 0.84 12.656% * 7.9690% (0.40 0.40 0.02) = 1.311% kept HN THR 41 - HN ASP- 83 8.87 +/- 0.95 2.118% * 0.8655% (0.85 0.02 6.73) = 0.024% HN VAL 38 - HN ASP- 83 11.50 +/- 1.05 0.415% * 0.8655% (0.85 0.02 0.02) = 0.005% QE PHE 16 - HN ASP- 83 12.20 +/- 1.50 0.352% * 0.4365% (0.43 0.02 0.02) = 0.002% Distance limit 4.67 A violated in 1 structures by 0.15 A, kept. Peak 1426 (0.69, 8.34, 123.76 ppm): 6 chemical-shift based assignments, quality = 0.67, support = 4.87, residual support = 22.8: QG1 VAL 82 - HN ASP- 83 3.65 +/- 0.45 56.843% * 81.6913% (0.74 5.14 25.97) = 85.899% kept QG2 THR 10 - HN ASP- 83 4.09 +/- 1.04 43.006% * 17.7242% (0.26 3.20 3.46) = 14.100% kept QD1 ILE 79 - HN ASP- 83 11.16 +/- 0.59 0.068% * 0.1427% (0.33 0.02 0.02) = 0.000% QD1 LEU 57 - HN ASP- 83 11.78 +/- 1.63 0.064% * 0.1427% (0.33 0.02 0.02) = 0.000% QG2 VAL 73 - HN ASP- 83 14.06 +/- 0.86 0.017% * 0.1563% (0.36 0.02 0.02) = 0.000% QG2 VAL 4 - HN ASP- 83 20.74 +/- 0.92 0.002% * 0.1427% (0.33 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.28, 8.18, 123.80 ppm): 24 chemical-shift based assignments, quality = 0.943, support = 7.61, residual support = 230.7: O HB3 LEU 31 - HN LEU 31 2.91 +/- 0.32 79.289% * 91.1552% (0.95 10.0 7.61 230.69) = 98.865% kept HG LEU 31 - HN LEU 31 4.27 +/- 0.41 12.040% * 6.8755% (0.19 1.0 7.61 230.69) = 1.132% kept QB ALA 116 - HN ARG+ 115 4.54 +/- 0.60 7.825% * 0.0098% (0.10 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 31 10.81 +/- 1.26 0.043% * 1.3552% (0.42 1.0 0.68 0.02) = 0.001% HG12 ILE 48 - HN LEU 31 6.78 +/- 0.97 0.697% * 0.0591% (0.62 1.0 0.02 0.02) = 0.001% HG13 ILE 79 - HN LEU 31 10.32 +/- 1.05 0.054% * 0.0792% (0.83 1.0 0.02 0.37) = 0.000% QG LYS+ 21 - HN LEU 31 12.03 +/- 0.84 0.020% * 0.0864% (0.90 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 31 19.77 +/- 5.68 0.005% * 0.0792% (0.83 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LEU 31 13.09 +/- 0.67 0.011% * 0.0254% (0.27 1.0 0.02 0.02) = 0.000% HG LEU 50 - HN LEU 31 13.73 +/- 0.73 0.008% * 0.0312% (0.33 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN LEU 31 18.80 +/- 3.86 0.003% * 0.0628% (0.65 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 31 15.53 +/- 1.15 0.004% * 0.0272% (0.28 1.0 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 31 51.11 +/- 9.06 0.000% * 0.0732% (0.76 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 115 40.11 +/- 2.72 0.000% * 0.0107% (0.11 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 47.64 +/-10.24 0.000% * 0.0054% (0.06 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HN ARG+ 115 58.13 +/-11.14 0.000% * 0.0080% (0.08 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 115 60.72 +/-12.66 0.000% * 0.0107% (0.11 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 115 62.76 +/-14.20 0.000% * 0.0037% (0.04 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 115 58.73 +/-10.57 0.000% * 0.0123% (0.13 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN ARG+ 115 48.69 +/- 6.98 0.000% * 0.0084% (0.09 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 115 54.60 +/-11.31 0.000% * 0.0116% (0.12 1.0 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 115 62.14 +/-13.79 0.000% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 115 58.87 +/-10.86 0.000% * 0.0024% (0.03 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ARG+ 115 60.60 +/-12.32 0.000% * 0.0034% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1428 (2.07, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.92, support = 8.02, residual support = 230.7: O HB2 LEU 31 - HN LEU 31 2.15 +/- 0.20 99.514% * 99.5824% (0.92 10.0 8.02 230.69) = 100.000% kept HB2 LEU 28 - HN LEU 31 5.48 +/- 0.21 0.451% * 0.0204% (0.19 1.0 0.02 19.74) = 0.000% HB VAL 43 - HN LEU 31 9.14 +/- 1.38 0.027% * 0.0895% (0.83 1.0 0.02 0.02) = 0.000% HB VAL 38 - HN LEU 31 11.07 +/- 0.44 0.006% * 0.0996% (0.92 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN LEU 31 14.63 +/- 1.49 0.001% * 0.0204% (0.19 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN LEU 31 21.47 +/- 1.12 0.000% * 0.0976% (0.90 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 31 22.61 +/- 1.30 0.000% * 0.0287% (0.27 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN ARG+ 115 64.50 +/-16.27 0.000% * 0.0131% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HN ARG+ 115 65.04 +/-16.66 0.000% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HN ARG+ 115 58.44 +/-10.48 0.000% * 0.0134% (0.12 1.0 0.02 0.02) = 0.000% HB VAL 38 - HN ARG+ 115 56.36 +/-11.43 0.000% * 0.0134% (0.12 1.0 0.02 0.02) = 0.000% HB2 LEU 28 - HN ARG+ 115 58.75 +/-10.76 0.000% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 43 - HN ARG+ 115 56.33 +/- 9.88 0.000% * 0.0120% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 115 60.00 +/-13.34 0.000% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.97, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 5.83, residual support = 19.7: HA LEU 28 - HN LEU 31 3.46 +/- 0.17 99.860% * 99.6394% (0.76 5.83 19.74) = 100.000% kept HA GLU- 36 - HN LEU 31 10.47 +/- 0.41 0.136% * 0.1317% (0.29 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 31 18.53 +/- 1.31 0.005% * 0.1456% (0.33 0.02 0.02) = 0.000% HA LEU 28 - HN ARG+ 115 58.75 +/-10.63 0.000% * 0.0460% (0.10 0.02 0.02) = 0.000% QA GLY 87 - HN ARG+ 115 50.06 +/-10.96 0.000% * 0.0196% (0.04 0.02 0.02) = 0.000% HA GLU- 36 - HN ARG+ 115 55.25 +/-10.34 0.000% * 0.0177% (0.04 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1430 (3.83, 8.18, 123.80 ppm): 12 chemical-shift based assignments, quality = 0.902, support = 7.68, residual support = 230.7: O HA LEU 31 - HN LEU 31 2.77 +/- 0.04 97.877% * 99.6582% (0.90 10.0 7.68 230.69) = 99.999% kept HA1 GLY 64 - HN LEU 31 7.27 +/- 0.68 0.382% * 0.0724% (0.65 1.0 0.02 0.02) = 0.000% QB SER 113 - HN ARG+ 115 5.59 +/- 0.46 1.739% * 0.0137% (0.12 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 31 19.41 +/- 1.00 0.001% * 0.0433% (0.39 1.0 0.02 0.02) = 0.000% QB SER 103 - HN LEU 31 25.45 +/- 4.91 0.000% * 0.0513% (0.46 1.0 0.02 0.02) = 0.000% QB SER 113 - HN LEU 31 47.59 +/- 9.16 0.000% * 0.1017% (0.92 1.0 0.02 0.02) = 0.000% HA2 GLY 108 - HN ARG+ 115 20.44 +/- 1.18 0.001% * 0.0028% (0.03 1.0 0.02 0.02) = 0.000% HA2 GLY 108 - HN LEU 31 40.69 +/- 7.98 0.000% * 0.0208% (0.19 1.0 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 115 31.08 +/- 2.20 0.000% * 0.0069% (0.06 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 115 58.42 +/-10.44 0.000% * 0.0097% (0.09 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 115 57.87 +/-10.27 0.000% * 0.0134% (0.12 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 115 59.37 +/-15.33 0.000% * 0.0058% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1431 (2.49, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 5.49, residual support = 25.1: HB3 ASP- 30 - HN LEU 31 3.37 +/- 0.52 99.815% * 97.6189% (0.39 5.49 25.14) = 99.999% kept HB3 ASP- 63 - HN LEU 31 10.31 +/- 0.93 0.177% * 0.4211% (0.46 0.02 0.02) = 0.001% QB ASP- 15 - HN LEU 31 19.80 +/- 0.77 0.003% * 0.7227% (0.80 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 31 21.47 +/- 2.38 0.003% * 0.3879% (0.43 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 31 24.50 +/- 0.92 0.001% * 0.5248% (0.58 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ARG+ 115 67.09 +/-17.01 0.000% * 0.0706% (0.08 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ARG+ 115 60.42 +/-11.51 0.000% * 0.0567% (0.06 0.02 0.02) = 0.000% QB ASP- 15 - HN ARG+ 115 51.49 +/-14.41 0.000% * 0.0972% (0.11 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ARG+ 115 57.57 +/-10.07 0.000% * 0.0479% (0.05 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ARG+ 115 55.66 +/-10.46 0.000% * 0.0522% (0.06 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1432 (8.75, 8.18, 123.80 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 11.0, residual support = 153.2: T HN LYS+ 32 - HN LEU 31 2.81 +/- 0.13 99.983% * 99.8948% (0.86 10.00 11.00 153.23) = 100.000% kept HN LYS+ 20 - HN LEU 31 12.17 +/- 0.74 0.017% * 0.0809% (0.69 1.00 0.02 0.02) = 0.000% HN LYS+ 32 - HN ARG+ 115 57.43 +/-10.14 0.000% * 0.0134% (0.12 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 59.59 +/-12.56 0.000% * 0.0109% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1433 (0.83, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.533, support = 0.687, residual support = 0.297: QG2 ILE 79 - HN LEU 31 7.34 +/- 0.68 13.886% * 47.8184% (0.83 0.75 0.37) = 48.973% kept QD1 LEU 68 - HN LEU 31 5.66 +/- 1.00 58.096% * 10.5581% (0.21 0.65 0.25) = 45.239% kept QG2 THR 10 - HN LEU 31 10.81 +/- 1.26 1.655% * 33.3877% (0.64 0.68 0.02) = 4.075% kept HG LEU 71 - HN LEU 31 8.29 +/- 0.39 5.895% * 1.4187% (0.92 0.02 0.02) = 0.617% kept QG2 ILE 9 - HN LEU 31 8.95 +/- 1.17 5.773% * 0.8323% (0.54 0.02 0.02) = 0.354% QD1 ILE 9 - HN LEU 31 8.54 +/- 0.58 5.552% * 0.6591% (0.43 0.02 0.02) = 0.270% QD2 LEU 61 - HN LEU 31 9.63 +/- 1.48 3.898% * 0.8916% (0.58 0.02 0.02) = 0.256% QG2 VAL 84 - HN LEU 31 11.76 +/- 0.66 0.825% * 1.2279% (0.80 0.02 0.02) = 0.075% QD2 LEU 37 - HN LEU 31 10.16 +/- 1.50 3.064% * 0.2574% (0.17 0.02 0.02) = 0.058% QG2 VAL 39 - HN LEU 31 11.72 +/- 0.79 0.822% * 0.8916% (0.58 0.02 0.02) = 0.054% QG1 VAL 84 - HN LEU 31 12.74 +/- 0.97 0.517% * 0.7734% (0.50 0.02 0.02) = 0.029% QD2 LEU 61 - HN ARG+ 115 49.74 +/-10.53 0.006% * 0.1200% (0.08 0.02 0.02) = 0.000% QG2 VAL 84 - HN ARG+ 115 47.23 +/- 9.49 0.002% * 0.1652% (0.11 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 115 60.87 +/-11.44 0.001% * 0.1909% (0.12 0.02 0.02) = 0.000% QG1 VAL 84 - HN ARG+ 115 46.52 +/- 9.43 0.002% * 0.1041% (0.07 0.02 0.02) = 0.000% QG2 ILE 79 - HN ARG+ 115 49.22 +/- 9.77 0.001% * 0.1716% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 47.64 +/-10.24 0.001% * 0.1328% (0.09 0.02 0.02) = 0.000% QG2 VAL 39 - HN ARG+ 115 46.09 +/- 9.59 0.001% * 0.1200% (0.08 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 115 47.89 +/- 9.96 0.001% * 0.1120% (0.07 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 115 48.80 +/-10.01 0.001% * 0.0887% (0.06 0.02 0.02) = 0.000% QD1 LEU 68 - HN ARG+ 115 50.04 +/- 9.35 0.001% * 0.0440% (0.03 0.02 0.02) = 0.000% QD2 LEU 37 - HN ARG+ 115 46.48 +/- 8.96 0.000% * 0.0346% (0.02 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 5 structures by 0.65 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1434 (0.65, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.73, support = 8.16, residual support = 228.0: QD1 LEU 31 - HN LEU 31 3.47 +/- 0.47 93.609% * 81.9048% (0.73 8.24 230.69) = 98.846% kept QD1 ILE 48 - HN LEU 31 6.37 +/- 1.15 5.608% * 15.8872% (0.86 1.36 0.02) = 1.149% kept QG2 THR 10 - HN LEU 31 10.81 +/- 1.26 0.196% * 1.8508% (0.20 0.68 0.02) = 0.005% QG1 VAL 4 - HN LEU 31 9.64 +/- 0.44 0.237% * 0.1684% (0.62 0.02 0.02) = 0.001% QB ALA 24 - HN LEU 31 9.17 +/- 0.75 0.351% * 0.0888% (0.33 0.02 0.02) = 0.000% QD1 ILE 48 - HN ARG+ 115 48.42 +/- 9.38 0.000% * 0.0314% (0.12 0.02 0.02) = 0.000% QD1 LEU 31 - HN ARG+ 115 48.40 +/- 8.69 0.000% * 0.0268% (0.10 0.02 0.02) = 0.000% QB ALA 24 - HN ARG+ 115 52.28 +/- 9.88 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% QG1 VAL 4 - HN ARG+ 115 51.24 +/-10.00 0.000% * 0.0227% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 47.64 +/-10.24 0.000% * 0.0074% (0.03 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.84, 8.18, 123.80 ppm): 18 chemical-shift based assignments, quality = 0.878, support = 6.67, residual support = 153.2: HG2 LYS+ 32 - HN LEU 31 3.97 +/- 0.37 76.637% * 59.1392% (0.92 6.66 153.23) = 85.957% kept QB LYS+ 32 - HN LEU 31 5.15 +/- 0.21 18.519% * 39.9540% (0.62 6.71 153.23) = 14.033% kept HG LEU 35 - HN LEU 31 7.35 +/- 1.08 3.124% * 0.1116% (0.58 0.02 11.00) = 0.007% HB2 LEU 35 - HN LEU 31 8.28 +/- 1.11 1.288% * 0.1116% (0.58 0.02 11.00) = 0.003% HB3 MET 46 - HN LEU 31 10.24 +/- 0.76 0.281% * 0.0756% (0.39 0.02 0.02) = 0.000% HB2 LEU 50 - HN LEU 31 12.44 +/- 0.94 0.092% * 0.1836% (0.95 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 31 15.51 +/- 1.22 0.024% * 0.1190% (0.62 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 31 15.36 +/- 1.36 0.026% * 0.0512% (0.27 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 31 18.34 +/- 1.28 0.010% * 0.1116% (0.58 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 115 61.53 +/-13.17 0.000% * 0.0247% (0.13 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 115 50.86 +/- 9.21 0.000% * 0.0160% (0.08 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 115 57.26 +/-13.38 0.000% * 0.0160% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 115 63.18 +/-14.04 0.000% * 0.0069% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 115 56.80 +/-10.06 0.000% * 0.0239% (0.12 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 115 56.65 +/-10.93 0.000% * 0.0150% (0.08 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 115 57.48 +/-10.85 0.000% * 0.0150% (0.08 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 115 56.28 +/-10.62 0.000% * 0.0102% (0.05 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 115 59.98 +/-14.97 0.000% * 0.0150% (0.08 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.02 A, kept. Peak 1436 (0.33, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.951, support = 7.88, residual support = 230.7: QD2 LEU 31 - HN LEU 31 4.10 +/- 0.14 100.000% * 99.9659% (0.95 7.88 230.69) = 100.000% kept QD2 LEU 31 - HN ARG+ 115 48.72 +/- 8.92 0.000% * 0.0341% (0.13 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1437 (8.18, 8.18, 123.80 ppm): 1 diagonal assignment: HN LEU 31 - HN LEU 31 (0.76) kept Peak 1438 (2.93, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.535, support = 5.94, residual support = 24.3: HB2 ASP- 30 - HN LEU 31 2.81 +/- 0.46 87.472% * 74.3299% (0.54 6.09 25.14) = 96.076% kept HG2 MET 26 - HN LEU 31 4.30 +/- 0.46 11.595% * 22.8724% (0.43 2.37 4.07) = 3.919% kept HE2 LYS+ 33 - HN LEU 31 7.04 +/- 1.08 0.801% * 0.3869% (0.86 0.02 19.42) = 0.005% HB2 ASP- 63 - HN LEU 31 9.58 +/- 0.98 0.093% * 0.2442% (0.54 0.02 0.02) = 0.000% HB2 ASP- 70 - HN LEU 31 11.21 +/- 0.84 0.029% * 0.2442% (0.54 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LEU 31 17.78 +/- 1.08 0.002% * 0.3869% (0.86 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LEU 31 15.35 +/- 1.08 0.005% * 0.1331% (0.29 0.02 0.02) = 0.000% HB2 PHE 51 - HN LEU 31 18.00 +/- 1.40 0.002% * 0.2963% (0.65 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 31 21.39 +/- 0.90 0.001% * 0.2963% (0.65 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LEU 31 24.25 +/- 1.18 0.000% * 0.1471% (0.33 0.02 0.02) = 0.000% HB3 TYR 107 - HN ARG+ 115 22.89 +/- 1.32 0.000% * 0.0375% (0.08 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 31 38.83 +/- 7.51 0.000% * 0.2791% (0.62 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ARG+ 115 64.67 +/-14.78 0.000% * 0.0520% (0.12 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ARG+ 115 59.91 +/-11.36 0.000% * 0.0329% (0.07 0.02 0.02) = 0.000% HB2 PHE 51 - HN ARG+ 115 62.33 +/-15.50 0.000% * 0.0399% (0.09 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ARG+ 115 62.44 +/-11.58 0.000% * 0.0329% (0.07 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ARG+ 115 64.97 +/-17.35 0.000% * 0.0198% (0.04 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ARG+ 115 55.47 +/-10.29 0.000% * 0.0520% (0.12 0.02 0.02) = 0.000% HB3 PHE 16 - HN ARG+ 115 59.03 +/-16.17 0.000% * 0.0399% (0.09 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ARG+ 115 57.64 +/-10.10 0.000% * 0.0329% (0.07 0.02 0.02) = 0.000% HG2 MET 26 - HN ARG+ 115 58.73 +/-10.18 0.000% * 0.0260% (0.06 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ARG+ 115 65.07 +/-13.35 0.000% * 0.0179% (0.04 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1439 (1.10, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.952, support = 6.37, residual support = 153.1: HG3 LYS+ 32 - HN LEU 31 4.63 +/- 0.45 93.077% * 90.2672% (0.95 6.37 153.23) = 99.893% kept QG2 THR 10 - HN LEU 31 10.81 +/- 1.26 0.958% * 8.8929% (0.88 0.68 0.02) = 0.101% QB ALA 81 - HN LEU 31 8.30 +/- 1.23 4.314% * 0.0631% (0.21 0.02 0.02) = 0.003% QG2 THR 11 - HN LEU 31 12.34 +/- 0.96 0.326% * 0.2615% (0.88 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN LEU 31 12.47 +/- 0.84 0.273% * 0.2366% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN LEU 31 10.49 +/- 0.75 0.809% * 0.0706% (0.24 0.02 0.02) = 0.001% QG2 THR 2 - HN LEU 31 13.85 +/- 1.76 0.242% * 0.0437% (0.15 0.02 0.02) = 0.000% QG2 THR 11 - HN ARG+ 115 47.26 +/-11.17 0.000% * 0.0352% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 47.64 +/-10.24 0.000% * 0.0354% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ARG+ 115 57.20 +/-10.31 0.000% * 0.0381% (0.13 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 115 47.81 +/- 9.66 0.000% * 0.0085% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ARG+ 115 58.65 +/-12.18 0.000% * 0.0318% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ARG+ 115 58.57 +/-11.88 0.000% * 0.0095% (0.03 0.02 0.02) = 0.000% QG2 THR 2 - HN ARG+ 115 54.26 +/-10.61 0.000% * 0.0059% (0.02 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.01 A, kept. Peak 1440 (7.69, 8.18, 123.80 ppm): 8 chemical-shift based assignments, quality = 0.578, support = 6.09, residual support = 19.4: T HN LYS+ 33 - HN LEU 31 3.91 +/- 0.24 99.546% * 99.7505% (0.58 10.00 6.09 19.42) = 100.000% kept HN VAL 73 - HN LEU 31 10.85 +/- 0.80 0.248% * 0.1427% (0.83 1.00 0.02 0.02) = 0.000% HN GLY 72 - HN LEU 31 11.90 +/- 0.81 0.141% * 0.0288% (0.17 1.00 0.02 0.02) = 0.000% HN THR 42 - HN LEU 31 13.41 +/- 0.51 0.065% * 0.0366% (0.21 1.00 0.02 0.02) = 0.000% HN VAL 73 - HN ARG+ 115 62.18 +/-12.36 0.000% * 0.0192% (0.11 1.00 0.02 0.02) = 0.000% HN LYS+ 33 - HN ARG+ 115 56.59 +/- 9.81 0.000% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HN GLY 72 - HN ARG+ 115 62.81 +/-12.45 0.000% * 0.0039% (0.02 1.00 0.02 0.02) = 0.000% HN THR 42 - HN ARG+ 115 54.23 +/-10.09 0.000% * 0.0049% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1441 (4.36, 8.18, 123.80 ppm): 20 chemical-shift based assignments, quality = 0.223, support = 5.47, residual support = 23.5: O HA ASP- 30 - HN LEU 31 3.61 +/- 0.05 76.916% * 70.7671% (0.21 10.0 5.51 25.14) = 90.698% kept HA ASN 29 - HN LEU 31 4.54 +/- 0.30 20.169% * 27.6487% (0.33 1.0 5.10 7.21) = 9.292% kept HA ALA 65 - HN LEU 31 7.14 +/- 0.67 1.611% * 0.2308% (0.69 1.0 0.02 0.02) = 0.006% HB2 SER 67 - HN LEU 31 8.68 +/- 0.97 0.516% * 0.3007% (0.90 1.0 0.02 0.02) = 0.003% HA LYS+ 66 - HN LEU 31 8.74 +/- 0.86 0.576% * 0.0884% (0.27 1.0 0.02 0.02) = 0.001% HA VAL 4 - HN LEU 31 11.22 +/- 0.53 0.091% * 0.2934% (0.88 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN LEU 31 12.08 +/- 0.76 0.061% * 0.0708% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN LEU 31 13.23 +/- 0.73 0.034% * 0.0557% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 58 - HN LEU 31 16.85 +/- 1.48 0.009% * 0.1928% (0.58 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN ARG+ 115 15.00 +/- 0.91 0.017% * 0.0192% (0.06 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 31 45.30 +/- 9.00 0.000% * 0.1425% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 58 - HN ARG+ 115 63.62 +/-14.56 0.000% * 0.0259% (0.08 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN ARG+ 115 58.71 +/-10.92 0.000% * 0.0311% (0.09 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN ARG+ 115 61.42 +/-11.12 0.000% * 0.0405% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN ARG+ 115 60.58 +/-11.20 0.000% * 0.0119% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 115 63.57 +/-12.17 0.000% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN ARG+ 115 57.11 +/-10.12 0.000% * 0.0146% (0.04 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN ARG+ 115 62.07 +/-11.83 0.000% * 0.0395% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN ARG+ 115 63.22 +/-12.15 0.000% * 0.0095% (0.03 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 115 56.68 +/- 9.83 0.000% * 0.0095% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1442 (5.15, 8.12, 120.47 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 5.68, residual support = 49.4: O HA LEU 7 - HN GLU- 8 2.55 +/- 0.07 99.923% * 99.8268% (0.87 10.0 5.68 49.36) = 100.000% kept HA PHE 51 - HN GLU- 8 9.95 +/- 0.62 0.030% * 0.0966% (0.84 1.0 0.02 0.02) = 0.000% HA THR 11 - HN GLU- 8 10.11 +/- 0.95 0.033% * 0.0220% (0.19 1.0 0.02 0.02) = 0.000% HA LEU 7 - HN LEU 71 12.47 +/- 0.46 0.008% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA PHE 51 - HN LEU 71 13.02 +/- 0.73 0.006% * 0.0241% (0.21 1.0 0.02 0.02) = 0.000% HA THR 11 - HN LEU 71 19.91 +/- 0.82 0.000% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1443 (5.69, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.89, support = 3.02, residual support = 9.13: HA ARG+ 78 - HN GLU- 8 2.86 +/- 0.59 99.978% * 99.8350% (0.89 3.02 9.13) = 100.000% kept HA ARG+ 78 - HN LEU 71 12.95 +/- 0.55 0.022% * 0.1650% (0.22 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 1444 (1.37, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.837, support = 5.31, residual support = 49.4: HB3 LEU 7 - HN GLU- 8 2.48 +/- 0.15 98.837% * 92.0732% (0.84 5.31 49.36) = 99.993% kept QG2 THR 10 - HN GLU- 8 8.27 +/- 0.52 0.090% * 5.6553% (0.24 1.16 0.39) = 0.006% HB2 LYS+ 20 - HN GLU- 8 6.69 +/- 0.61 0.318% * 0.1233% (0.30 0.02 2.02) = 0.000% HG LEU 28 - HN LEU 71 7.95 +/- 1.29 0.176% * 0.0964% (0.23 0.02 2.73) = 0.000% HB3 LEU 28 - HN LEU 71 6.93 +/- 1.26 0.362% * 0.0308% (0.07 0.02 2.73) = 0.000% HB3 LYS+ 58 - HN GLU- 8 10.00 +/- 0.78 0.027% * 0.2994% (0.72 0.02 0.02) = 0.000% HG LEU 28 - HN GLU- 8 12.68 +/- 1.62 0.007% * 0.3855% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 71 10.18 +/- 1.23 0.029% * 0.0748% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN LEU 71 8.27 +/- 1.06 0.102% * 0.0175% (0.04 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 71 10.93 +/- 0.52 0.016% * 0.0866% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 8 13.05 +/- 1.07 0.005% * 0.2584% (0.62 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLU- 8 10.82 +/- 0.56 0.016% * 0.0700% (0.17 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLU- 8 13.51 +/- 1.09 0.004% * 0.1233% (0.30 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 71 41.50 +/-10.66 0.004% * 0.0646% (0.16 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 71 15.57 +/- 1.10 0.002% * 0.0646% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 71 15.32 +/- 0.97 0.002% * 0.0308% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 15.16 +/- 1.42 0.002% * 0.0243% (0.06 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 8 40.20 +/-10.97 0.000% * 0.2584% (0.62 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLU- 8 64.27 +/-13.84 0.000% * 0.2102% (0.51 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 71 66.02 +/-11.64 0.000% * 0.0525% (0.13 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1445 (1.86, 8.12, 120.47 ppm): 24 chemical-shift based assignments, quality = 0.258, support = 3.68, residual support = 14.5: HB2 LYS+ 69 - HN LEU 71 4.68 +/- 0.21 65.843% * 64.2671% (0.22 3.93 15.62) = 92.855% kept HG3 PRO 17 - HN GLU- 8 7.67 +/- 1.84 13.090% * 24.2185% (0.74 0.45 0.02) = 6.957% kept QB GLU- 60 - HN LEU 71 9.05 +/- 2.54 9.194% * 0.3351% (0.23 0.02 0.02) = 0.068% QB LYS+ 32 - HN GLU- 8 9.81 +/- 1.25 1.063% * 1.0292% (0.70 0.02 0.02) = 0.024% QB GLU- 60 - HN GLU- 8 10.81 +/- 1.70 0.803% * 1.3408% (0.91 0.02 0.02) = 0.024% HB2 LEU 50 - HN GLU- 8 8.10 +/- 1.10 3.580% * 0.2805% (0.19 0.02 0.02) = 0.022% HB2 LYS+ 58 - HN GLU- 8 10.79 +/- 1.04 0.520% * 1.4049% (0.96 0.02 0.02) = 0.016% HB2 LYS+ 58 - HN LEU 71 9.24 +/- 1.59 1.829% * 0.3511% (0.24 0.02 0.02) = 0.014% HB VAL 82 - HN GLU- 8 12.06 +/- 0.83 0.239% * 1.0292% (0.70 0.02 0.02) = 0.005% HB VAL 39 - HN GLU- 8 12.44 +/- 1.69 0.263% * 0.6899% (0.47 0.02 0.02) = 0.004% HB2 LEU 50 - HN LEU 71 8.80 +/- 0.68 1.614% * 0.0701% (0.05 0.02 0.02) = 0.002% QB LYS+ 32 - HN LEU 71 11.47 +/- 1.28 0.371% * 0.2572% (0.18 0.02 0.02) = 0.002% HG3 GLU- 3 - HN LEU 71 9.48 +/- 1.14 1.192% * 0.0701% (0.05 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN GLU- 8 15.04 +/- 0.64 0.059% * 1.3084% (0.89 0.02 0.02) = 0.002% QB GLU- 98 - HN GLU- 8 21.20 +/- 5.69 0.082% * 0.9169% (0.62 0.02 0.02) = 0.002% QB GLU- 101 - HN GLU- 8 24.66 +/- 7.93 0.085% * 0.3941% (0.27 0.02 0.02) = 0.001% HG3 GLU- 3 - HN GLU- 8 14.52 +/- 0.55 0.073% * 0.2805% (0.19 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 8 18.07 +/- 3.21 0.032% * 0.5827% (0.40 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 71 22.80 +/- 5.80 0.017% * 0.2291% (0.16 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 71 19.03 +/- 1.31 0.015% * 0.2572% (0.18 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 71 20.38 +/- 1.94 0.011% * 0.2707% (0.18 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 71 20.32 +/- 0.80 0.009% * 0.1724% (0.12 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 71 21.95 +/- 3.16 0.008% * 0.1456% (0.10 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 71 26.28 +/- 6.23 0.005% * 0.0985% (0.07 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 12 structures by 0.95 A, kept. Peak 1446 (0.83, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.348, support = 6.33, residual support = 151.1: HG LEU 71 - HN LEU 71 3.09 +/- 0.47 63.742% * 25.7236% (0.22 8.00 221.05) = 67.649% kept QG2 ILE 79 - HN GLU- 8 4.27 +/- 0.89 17.943% * 26.2366% (0.77 2.35 4.43) = 19.423% kept QD1 ILE 9 - HN GLU- 8 4.16 +/- 0.55 14.756% * 19.3751% (0.36 3.70 5.79) = 11.796% kept QG2 ILE 9 - HN GLU- 8 6.24 +/- 0.87 1.538% * 16.5652% (0.47 2.44 5.79) = 1.051% kept QG2 THR 10 - HN GLU- 8 8.27 +/- 0.52 0.176% * 10.7740% (0.64 1.16 0.39) = 0.078% QD1 LEU 68 - HN GLU- 8 7.38 +/- 0.70 0.396% * 0.0488% (0.17 0.02 0.02) = 0.001% QD2 LEU 61 - HN LEU 71 9.29 +/- 2.07 0.330% * 0.0478% (0.17 0.02 0.38) = 0.001% QD1 LEU 68 - HN LEU 71 6.29 +/- 0.20 0.855% * 0.0122% (0.04 0.02 41.96) = 0.000% QD2 LEU 61 - HN GLU- 8 11.45 +/- 1.41 0.050% * 0.1914% (0.66 0.02 0.02) = 0.000% QG2 ILE 79 - HN LEU 71 8.91 +/- 0.56 0.104% * 0.0558% (0.19 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLU- 8 11.02 +/- 1.15 0.038% * 0.1466% (0.51 0.02 0.02) = 0.000% HG LEU 71 - HN GLU- 8 13.24 +/- 0.91 0.010% * 0.2573% (0.89 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLU- 8 13.33 +/- 0.87 0.010% * 0.2130% (0.74 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLU- 8 15.14 +/- 0.99 0.004% * 0.1250% (0.43 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 71 12.31 +/- 1.10 0.019% * 0.0261% (0.09 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 71 13.81 +/- 2.11 0.014% * 0.0339% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 15.16 +/- 1.42 0.006% * 0.0464% (0.16 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 71 15.64 +/- 0.91 0.004% * 0.0532% (0.18 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 71 17.01 +/- 1.21 0.002% * 0.0312% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 71 17.88 +/- 0.67 0.002% * 0.0366% (0.13 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1447 (9.18, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.772, support = 2.0, residual support = 4.43: T HN ILE 79 - HN GLU- 8 2.05 +/- 0.35 99.996% * 99.7507% (0.77 10.00 2.00 4.43) = 100.000% kept T HN ILE 79 - HN LEU 71 12.19 +/- 0.55 0.004% * 0.2493% (0.19 10.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1448 (5.02, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 3.13, residual support = 3.13: O HA GLU- 8 - HN GLU- 8 2.90 +/- 0.02 99.951% * 99.5583% (0.24 10.0 3.13 3.13) = 100.000% kept HA PHE 16 - HN GLU- 8 11.05 +/- 1.25 0.044% * 0.3335% (0.81 1.0 0.02 0.02) = 0.000% HA GLU- 8 - HN LEU 71 15.52 +/- 0.56 0.004% * 0.0249% (0.06 1.0 0.02 0.02) = 0.000% HA PHE 16 - HN LEU 71 23.56 +/- 1.51 0.000% * 0.0833% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1449 (1.71, 8.12, 120.47 ppm): 14 chemical-shift based assignments, quality = 0.798, support = 0.0199, residual support = 0.0199: HB VAL 4 - HN GLU- 8 12.28 +/- 0.53 35.860% * 12.6741% (0.96 0.02 0.02) = 55.620% kept HG LEU 37 - HN GLU- 8 14.55 +/- 1.52 14.004% * 10.1712% (0.77 0.02 0.02) = 17.431% kept HB VAL 4 - HN LEU 71 12.89 +/- 0.63 27.718% * 3.1674% (0.24 0.02 0.02) = 10.744% kept HD2 LYS+ 33 - HN GLU- 8 16.68 +/- 1.47 6.159% * 9.2238% (0.70 0.02 0.02) = 6.953% kept QB LYS+ 92 - HN GLU- 8 20.04 +/- 3.00 3.076% * 12.4508% (0.95 0.02 0.02) = 4.687% kept HD2 LYS+ 33 - HN LEU 71 16.92 +/- 1.27 5.641% * 2.3051% (0.18 0.02 0.02) = 1.591% kept QD LYS+ 109 - HN LEU 71 41.52 +/-10.50 3.460% * 3.1744% (0.24 0.02 0.02) = 1.344% kept QB LYS+ 92 - HN LEU 71 22.52 +/- 4.73 2.218% * 3.1115% (0.24 0.02 0.02) = 0.844% kept HG LEU 37 - HN LEU 71 20.40 +/- 0.84 1.692% * 2.5419% (0.19 0.02 0.02) = 0.526% kept QD LYS+ 109 - HN GLU- 8 40.18 +/-11.02 0.158% * 12.7023% (0.96 0.02 0.02) = 0.246% QB LYS+ 119 - HN GLU- 8 63.40 +/-13.39 0.005% * 11.3918% (0.87 0.02 0.02) = 0.006% QB LYS+ 120 - HN GLU- 8 66.30 +/-13.57 0.003% * 11.3918% (0.87 0.02 0.02) = 0.005% QB LYS+ 119 - HN LEU 71 65.04 +/-11.40 0.004% * 2.8469% (0.22 0.02 0.02) = 0.001% QB LYS+ 120 - HN LEU 71 68.08 +/-11.46 0.003% * 2.8469% (0.22 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 20 structures by 6.45 A, eliminated. Peak unassigned. Peak 1450 (2.07, 8.12, 120.47 ppm): 14 chemical-shift based assignments, quality = 0.693, support = 0.0198, residual support = 0.151: HB VAL 38 - HN GLU- 8 10.57 +/- 1.23 9.948% * 17.7914% (0.95 0.02 0.02) = 29.440% kept HB2 LEU 31 - HN GLU- 8 10.59 +/- 0.86 9.110% * 17.7914% (0.95 0.02 0.02) = 26.960% kept HB2 LEU 31 - HN LEU 71 8.99 +/- 0.65 22.162% * 4.4462% (0.24 0.02 0.02) = 16.391% kept HB VAL 43 - HN GLU- 8 12.49 +/- 1.18 3.368% * 15.1608% (0.81 0.02 0.02) = 8.494% kept HG3 GLN 49 - HN GLU- 8 10.26 +/- 0.96 11.193% * 4.0410% (0.21 0.02 0.02) = 7.524% kept HB2 LEU 28 - HN LEU 71 8.35 +/- 1.05 36.664% * 0.7944% (0.04 0.02 2.73) = 4.845% kept HB2 GLN 56 - HN GLU- 8 15.21 +/- 1.19 1.106% * 17.5167% (0.93 0.02 0.02) = 3.221% kept HG3 GLN 56 - HN GLU- 8 15.45 +/- 1.60 1.119% * 4.5259% (0.24 0.02 0.02) = 0.842% kept HB2 LEU 28 - HN GLU- 8 14.37 +/- 0.93 1.343% * 3.1788% (0.17 0.02 0.02) = 0.710% kept HB2 GLN 56 - HN LEU 71 16.17 +/- 1.89 0.854% * 4.3776% (0.23 0.02 0.02) = 0.622% kept HB VAL 43 - HN LEU 71 17.13 +/- 1.85 0.543% * 3.7888% (0.20 0.02 0.02) = 0.343% HG3 GLN 49 - HN LEU 71 14.29 +/- 0.87 1.536% * 1.0099% (0.05 0.02 0.02) = 0.258% HB VAL 38 - HN LEU 71 18.76 +/- 0.68 0.272% * 4.4462% (0.24 0.02 0.02) = 0.201% HG3 GLN 56 - HN LEU 71 16.98 +/- 2.03 0.783% * 1.1311% (0.06 0.02 0.02) = 0.147% Distance limit 4.70 A violated in 20 structures by 2.27 A, eliminated. Peak unassigned. Peak 1451 (2.32, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.331, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN GLU- 8 13.37 +/- 2.30 28.976% * 24.0498% (0.27 0.02 0.02) = 43.389% kept HG2 GLN 56 - HN GLU- 8 16.09 +/- 1.56 8.889% * 55.9562% (0.62 0.02 0.02) = 30.970% kept HG2 GLU- 60 - HN LEU 71 10.81 +/- 2.58 57.324% * 6.0102% (0.07 0.02 0.02) = 21.452% kept HG2 GLN 56 - HN LEU 71 17.29 +/- 2.26 4.811% * 13.9838% (0.16 0.02 0.02) = 4.189% kept Distance limit 4.81 A violated in 20 structures by 4.76 A, eliminated. Peak unassigned. Peak 1452 (1.09, 8.12, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 0.787, residual support = 0.561: QG2 THR 11 - HN GLU- 8 7.09 +/- 1.67 34.119% * 16.1105% (0.59 0.59 0.02) = 29.514% kept QB ALA 81 - HN GLU- 8 6.63 +/- 0.66 32.855% * 14.4659% (0.51 0.61 0.21) = 25.520% kept QG2 THR 10 - HN GLU- 8 8.27 +/- 0.52 9.383% * 49.4217% (0.91 1.16 0.39) = 24.898% kept HG3 LYS+ 20 - HN GLU- 8 7.64 +/- 0.90 20.160% * 18.4812% (0.47 0.84 2.02) = 20.006% kept HG3 LYS+ 32 - HN GLU- 8 12.01 +/- 1.41 0.998% * 0.7541% (0.81 0.02 0.02) = 0.040% HG3 LYS+ 32 - HN LEU 71 11.55 +/- 0.91 1.176% * 0.1885% (0.20 0.02 0.02) = 0.012% QB ALA 81 - HN LEU 71 12.42 +/- 0.90 0.786% * 0.1187% (0.13 0.02 0.02) = 0.005% QG2 THR 10 - HN LEU 71 15.16 +/- 1.42 0.283% * 0.2127% (0.23 0.02 0.02) = 0.003% QG2 THR 11 - HN LEU 71 16.11 +/- 1.09 0.142% * 0.1368% (0.15 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN LEU 71 17.56 +/- 0.91 0.098% * 0.1098% (0.12 0.02 0.02) = 0.001% Distance limit 4.99 A violated in 1 structures by 0.45 A, kept. Peak 1453 (8.11, 8.12, 120.47 ppm): 2 diagonal assignments: HN GLU- 8 - HN GLU- 8 (0.91) kept HN LEU 71 - HN LEU 71 (0.11) kept Peak 1454 (3.87, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.233, support = 7.88, residual support = 41.3: HA LEU 68 - HN LEU 71 3.27 +/- 0.15 88.210% * 66.6792% (0.23 8.12 41.96) = 95.043% kept HB3 SER 67 - HN LEU 71 5.08 +/- 0.78 11.292% * 27.1549% (0.24 3.20 28.78) = 4.955% kept HA LEU 68 - HN GLU- 8 10.55 +/- 0.68 0.090% * 0.6573% (0.93 0.02 0.02) = 0.001% HD2 PRO 17 - HN GLU- 8 9.61 +/- 1.42 0.276% * 0.1051% (0.15 0.02 0.02) = 0.000% HA VAL 39 - HN GLU- 8 12.85 +/- 1.24 0.029% * 0.6287% (0.89 0.02 0.02) = 0.000% HA VAL 38 - HN GLU- 8 13.05 +/- 1.24 0.028% * 0.2800% (0.40 0.02 0.02) = 0.000% HB3 SER 67 - HN GLU- 8 15.65 +/- 0.71 0.008% * 0.6795% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLU- 8 14.20 +/- 1.12 0.015% * 0.3315% (0.47 0.02 0.02) = 0.000% HB THR 41 - HN GLU- 8 16.19 +/- 1.59 0.007% * 0.5908% (0.84 0.02 0.02) = 0.000% QB SER 95 - HN LEU 71 19.87 +/- 7.87 0.026% * 0.1476% (0.21 0.02 0.02) = 0.000% QB SER 95 - HN GLU- 8 18.86 +/- 3.99 0.004% * 0.5908% (0.84 0.02 0.02) = 0.000% HB3 SER 45 - HN GLU- 8 18.18 +/- 0.68 0.003% * 0.6573% (0.93 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 16.31 +/- 0.88 0.006% * 0.0828% (0.12 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 71 20.95 +/- 1.02 0.001% * 0.1643% (0.23 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 71 22.06 +/- 0.75 0.001% * 0.1571% (0.22 0.02 0.02) = 0.000% HB THR 41 - HN LEU 71 23.50 +/- 0.90 0.001% * 0.1476% (0.21 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 71 44.91 +/-10.05 0.001% * 0.1698% (0.24 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLU- 8 43.16 +/-11.94 0.000% * 0.6795% (0.96 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 71 21.53 +/- 0.70 0.001% * 0.0700% (0.10 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 71 22.21 +/- 1.75 0.001% * 0.0263% (0.04 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1456 (8.90, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.329, support = 6.03, residual support = 49.4: T HN LEU 7 - HN GLU- 8 4.44 +/- 0.02 99.705% * 99.4248% (0.33 10.00 6.03 49.36) = 99.999% kept T HN LEU 7 - HN LEU 71 12.62 +/- 0.49 0.195% * 0.2485% (0.08 10.00 0.02 0.02) = 0.000% HN VAL 43 - HN GLU- 8 14.67 +/- 1.07 0.086% * 0.2614% (0.87 1.00 0.02 0.02) = 0.000% HN VAL 43 - HN LEU 71 19.52 +/- 1.11 0.015% * 0.0653% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1457 (4.51, 8.44, 121.67 ppm): 22 chemical-shift based assignments, quality = 0.159, support = 3.85, residual support = 20.5: O HA THR 14 - HN ASP- 15 2.33 +/- 0.09 92.330% * 67.0833% (0.16 10.0 3.85 20.81) = 97.861% kept HB THR 11 - HN ALA 13 4.53 +/- 0.79 5.866% * 19.8058% (0.23 1.0 4.11 9.65) = 1.836% kept HA THR 14 - HN ALA 13 4.67 +/- 0.33 1.604% * 11.9405% (0.15 1.0 3.79 41.51) = 0.303% HB THR 11 - HN ASP- 15 8.17 +/- 1.00 0.078% * 0.1028% (0.24 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ALA 13 9.99 +/- 1.62 0.024% * 0.0813% (0.19 1.0 0.02 0.41) = 0.000% HA PHE 91 - HN ASP- 15 17.58 +/- 6.56 0.026% * 0.0389% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 13 15.45 +/- 3.24 0.010% * 0.0898% (0.21 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 13 14.30 +/- 3.77 0.022% * 0.0365% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN ASP- 15 18.46 +/- 5.87 0.006% * 0.0957% (0.23 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 15 12.74 +/- 2.10 0.006% * 0.0866% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN ALA 13 13.59 +/- 3.75 0.011% * 0.0436% (0.10 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ALA 13 11.77 +/- 0.55 0.006% * 0.0400% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 15 17.04 +/- 5.59 0.005% * 0.0465% (0.11 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ALA 13 19.45 +/- 4.11 0.001% * 0.0813% (0.19 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 15 21.94 +/- 6.79 0.001% * 0.0866% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ALA 13 15.34 +/- 1.14 0.001% * 0.0436% (0.10 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 15 15.33 +/- 0.48 0.001% * 0.0465% (0.11 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 15 17.14 +/- 1.10 0.001% * 0.0426% (0.10 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 17.78 +/- 2.57 0.001% * 0.0300% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 22.01 +/- 0.75 0.000% * 0.0706% (0.17 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 15 23.99 +/- 0.50 0.000% * 0.0753% (0.18 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 15 23.06 +/- 2.62 0.000% * 0.0320% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1458 (2.47, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.226, support = 4.64, residual support = 14.2: O QB ASP- 15 - HN ASP- 15 2.17 +/- 0.18 99.478% * 99.4499% (0.23 10.0 4.64 14.19) = 100.000% kept HB3 ASP- 83 - HN ALA 13 5.92 +/- 0.96 0.432% * 0.0225% (0.05 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN ALA 13 7.64 +/- 0.34 0.061% * 0.0933% (0.21 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ALA 13 13.44 +/- 3.93 0.010% * 0.0975% (0.22 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 15 16.99 +/- 5.72 0.007% * 0.1040% (0.24 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 15 11.06 +/- 1.43 0.012% * 0.0240% (0.05 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 15 25.60 +/- 3.62 0.000% * 0.1077% (0.24 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ALA 13 23.87 +/- 2.31 0.000% * 0.1011% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1459 (8.42, 8.44, 121.67 ppm): 2 diagonal assignments: HN ALA 13 - HN ALA 13 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.05) kept Peak 1460 (7.63, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.244, support = 7.74, residual support = 52.4: T HN PHE 16 - HN ASP- 15 2.58 +/- 0.31 98.066% * 98.8324% (0.24 10.00 7.74 52.40) = 99.996% kept T HN PHE 16 - HN ALA 13 7.28 +/- 0.49 0.247% * 0.9272% (0.23 10.00 0.02 0.02) = 0.002% HD21 ASN 88 - HN ALA 13 9.61 +/- 4.61 1.643% * 0.0806% (0.20 1.00 0.02 9.17) = 0.001% HD21 ASN 88 - HN ASP- 15 14.37 +/- 5.25 0.041% * 0.0859% (0.21 1.00 0.02 0.02) = 0.000% HN TYR 77 - HN ALA 13 19.08 +/- 0.96 0.001% * 0.0232% (0.06 1.00 0.02 0.02) = 0.000% HN TYR 77 - HN ASP- 15 20.52 +/- 1.16 0.001% * 0.0247% (0.06 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HN ALA 13 22.71 +/- 0.84 0.000% * 0.0126% (0.03 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HN ASP- 15 24.34 +/- 0.87 0.000% * 0.0134% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1461 (1.13, 8.44, 121.67 ppm): 16 chemical-shift based assignments, quality = 0.232, support = 4.69, residual support = 23.6: QG2 THR 14 - HN ASP- 15 2.65 +/- 0.94 64.183% * 39.8761% (0.24 5.02 20.81) = 75.856% kept QG2 THR 14 - HN ALA 13 4.68 +/- 1.15 19.444% * 24.2079% (0.22 3.25 41.51) = 13.951% kept QG2 THR 10 - HN ALA 13 3.92 +/- 1.39 11.761% * 26.9628% (0.20 4.11 20.18) = 9.399% kept QG2 THR 11 - HN ALA 13 4.62 +/- 0.67 3.572% * 7.4902% (0.05 4.98 9.65) = 0.793% kept QG2 THR 11 - HN ASP- 15 6.60 +/- 0.77 0.851% * 0.0321% (0.05 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 15 7.17 +/- 1.47 0.161% * 0.1398% (0.21 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN ALA 13 13.24 +/- 1.95 0.004% * 0.1521% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 13 14.49 +/- 1.20 0.004% * 0.1319% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 13 12.97 +/- 1.44 0.010% * 0.0423% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN ASP- 15 14.45 +/- 1.58 0.002% * 0.1621% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASP- 15 15.26 +/- 0.70 0.002% * 0.1406% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASP- 15 12.99 +/- 0.62 0.005% * 0.0451% (0.07 0.02 0.02) = 0.000% HB3 LEU 68 - HN ALA 13 19.93 +/- 0.83 0.000% * 0.1521% (0.23 0.02 0.02) = 0.000% HB3 LEU 68 - HN ASP- 15 22.79 +/- 0.89 0.000% * 0.1621% (0.24 0.02 0.02) = 0.000% QG2 THR 2 - HN ALA 13 23.57 +/- 1.15 0.000% * 0.1467% (0.22 0.02 0.02) = 0.000% QG2 THR 2 - HN ASP- 15 24.78 +/- 1.37 0.000% * 0.1564% (0.24 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1463 (4.80, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.0402, support = 4.1, residual support = 35.9: O HA ASN 12 - HN ALA 13 3.47 +/- 0.17 99.088% * 98.7327% (0.04 10.0 4.10 35.90) = 99.999% kept HA ASN 12 - HN ASP- 15 7.97 +/- 0.81 0.861% * 0.1052% (0.04 1.0 0.02 0.02) = 0.001% HA GLN 49 - HN ALA 13 12.96 +/- 1.39 0.044% * 0.5625% (0.23 1.0 0.02 0.02) = 0.000% HA GLN 49 - HN ASP- 15 17.17 +/- 1.31 0.007% * 0.5996% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1464 (7.31, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 6.38, residual support = 41.3: HN THR 14 - HN ALA 13 2.08 +/- 0.37 97.421% * 63.3602% (0.22 6.41 41.51) = 99.194% kept HN THR 14 - HN ASP- 15 4.57 +/- 0.04 1.381% * 36.2514% (0.24 3.44 20.81) = 0.805% kept HE1 HIS 80 - HN ALA 13 6.44 +/- 2.12 1.101% * 0.0449% (0.05 0.02 1.78) = 0.001% HN THR 41 - HN ALA 13 8.97 +/- 1.40 0.038% * 0.0982% (0.11 0.02 0.41) = 0.000% HE1 HIS 80 - HN ASP- 15 10.15 +/- 1.91 0.041% * 0.0479% (0.05 0.02 0.02) = 0.000% HN VAL 38 - HN ALA 13 10.73 +/- 1.57 0.012% * 0.0449% (0.05 0.02 0.02) = 0.000% HN THR 41 - HN ASP- 15 11.68 +/- 2.02 0.004% * 0.1047% (0.12 0.02 0.02) = 0.000% HN VAL 38 - HN ASP- 15 12.57 +/- 2.04 0.002% * 0.0479% (0.05 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1465 (4.17, 8.44, 121.67 ppm): 18 chemical-shift based assignments, quality = 0.215, support = 3.78, residual support = 27.4: HB THR 14 - HN ASP- 15 3.80 +/- 0.38 64.002% * 51.6905% (0.22 3.86 20.81) = 68.265% kept HB THR 14 - HN ALA 13 4.46 +/- 0.67 34.088% * 45.1028% (0.21 3.59 41.51) = 31.725% kept HA GLU- 89 - HN ALA 13 11.55 +/- 4.26 1.065% * 0.2649% (0.22 0.02 0.02) = 0.006% HA VAL 84 - HN ALA 13 9.15 +/- 1.14 0.427% * 0.2034% (0.17 0.02 0.02) = 0.002% HA GLU- 89 - HN ASP- 15 15.36 +/- 5.44 0.140% * 0.2824% (0.23 0.02 0.02) = 0.001% HA LEU 37 - HN ALA 13 12.33 +/- 1.51 0.069% * 0.2649% (0.22 0.02 0.02) = 0.000% HA THR 85 - HN ALA 13 11.70 +/- 0.93 0.083% * 0.1699% (0.14 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 14.04 +/- 2.56 0.040% * 0.2824% (0.23 0.02 0.02) = 0.000% HA GLU- 98 - HN ALA 13 21.23 +/- 5.19 0.037% * 0.2243% (0.18 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 14.59 +/- 1.44 0.023% * 0.2168% (0.18 0.02 0.02) = 0.000% HA THR 85 - HN ASP- 15 16.64 +/- 1.65 0.012% * 0.1811% (0.15 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 23.52 +/- 7.42 0.008% * 0.2390% (0.20 0.02 0.02) = 0.000% HA1 GLY 76 - HN ALA 13 20.39 +/- 1.05 0.003% * 0.0955% (0.08 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 20.90 +/- 1.46 0.003% * 0.1018% (0.08 0.02 0.02) = 0.000% HA THR 2 - HN ALA 13 27.95 +/- 0.84 0.000% * 0.0864% (0.07 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 29.48 +/- 0.92 0.000% * 0.0921% (0.08 0.02 0.02) = 0.000% HA LYS+ 118 - HN ALA 13 63.89 +/-15.54 0.000% * 0.2429% (0.20 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 65.03 +/-16.87 0.000% * 0.2589% (0.21 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.03 A, kept. Peak 1466 (5.02, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.138, support = 3.33, residual support = 52.4: HA PHE 16 - HN ASP- 15 5.06 +/- 0.20 93.475% * 98.4587% (0.14 3.33 52.40) = 99.961% kept HA PHE 16 - HN ALA 13 8.45 +/- 0.80 5.384% * 0.5552% (0.13 0.02 0.02) = 0.032% HA GLU- 8 - HN ALA 13 11.66 +/- 0.46 0.659% * 0.4773% (0.11 0.02 0.02) = 0.003% HA GLU- 8 - HN ASP- 15 12.30 +/- 0.75 0.482% * 0.5088% (0.12 0.02 0.02) = 0.003% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1467 (2.45, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.29, support = 4.57, residual support = 42.5: O HB3 ASP- 54 - HN ASP- 54 3.35 +/- 0.25 99.788% * 99.2645% (0.29 10.0 4.57 42.48) = 100.000% kept HG3 MET 26 - HN LEU 71 10.34 +/- 1.25 0.196% * 0.0213% (0.06 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 17.94 +/- 1.95 0.007% * 0.0501% (0.15 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 54 23.75 +/- 1.07 0.001% * 0.2229% (0.65 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 20.81 +/- 3.16 0.003% * 0.0538% (0.16 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 22.48 +/- 1.05 0.001% * 0.1124% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 26.22 +/- 3.85 0.001% * 0.1367% (0.40 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 25.72 +/- 3.10 0.001% * 0.0689% (0.20 1.0 0.02 0.02) = 0.000% HG3 MET 26 - HN ASP- 54 22.98 +/- 1.58 0.001% * 0.0423% (0.12 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 24.03 +/- 1.03 0.001% * 0.0271% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1468 (2.86, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.425, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN ASP- 54 23.56 +/- 1.24 28.603% * 45.8647% (0.59 0.02 0.02) = 47.986% kept HB2 ASP- 83 - HN LEU 71 21.81 +/- 1.04 44.600% * 23.1328% (0.30 0.02 0.02) = 37.738% kept HB3 TYR 100 - HN ASP- 54 33.62 +/- 7.69 10.940% * 20.6083% (0.27 0.02 0.02) = 8.247% kept HB3 TYR 100 - HN LEU 71 28.12 +/- 6.42 15.857% * 10.3942% (0.13 0.02 0.02) = 6.029% kept Distance limit 4.00 A violated in 20 structures by 14.80 A, eliminated. Peak unassigned. Peak 1469 (4.02, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.344, support = 4.39, residual support = 25.7: O HA1 GLY 53 - HN ASP- 54 3.22 +/- 0.35 99.927% * 99.4038% (0.34 10.0 4.39 25.67) = 100.000% kept HA1 GLY 53 - HN LEU 71 14.72 +/- 2.34 0.030% * 0.0501% (0.17 1.0 0.02 0.02) = 0.000% HD2 PRO 23 - HN LEU 71 12.36 +/- 0.35 0.037% * 0.0387% (0.13 1.0 0.02 0.02) = 0.000% HA VAL 97 - HN ASP- 54 29.61 +/- 6.22 0.002% * 0.0840% (0.29 1.0 0.02 0.02) = 0.000% HA VAL 97 - HN LEU 71 24.25 +/- 6.59 0.003% * 0.0423% (0.15 1.0 0.02 0.02) = 0.000% HD2 PRO 23 - HN ASP- 54 22.62 +/- 0.71 0.001% * 0.0766% (0.27 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN ASP- 54 63.46 +/-16.34 0.000% * 0.2024% (0.70 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN LEU 71 60.11 +/-11.87 0.000% * 0.1021% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1471 (2.10, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.613, support = 2.21, residual support = 6.17: HG3 GLN 56 - HN ASP- 54 4.53 +/- 0.39 95.849% * 96.9590% (0.61 2.21 6.17) = 99.979% kept HB2 LEU 28 - HN LEU 71 8.35 +/- 1.05 3.955% * 0.4818% (0.34 0.02 2.73) = 0.021% HG3 GLN 56 - HN LEU 71 16.98 +/- 2.03 0.059% * 0.4418% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN LEU 71 15.31 +/- 0.71 0.068% * 0.2479% (0.17 0.02 0.02) = 0.000% HB2 LEU 28 - HN ASP- 54 20.42 +/- 0.92 0.013% * 0.9553% (0.67 0.02 0.02) = 0.000% HB VAL 43 - HN LEU 71 17.13 +/- 1.85 0.045% * 0.1416% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN ASP- 54 24.17 +/- 0.90 0.005% * 0.4916% (0.34 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 54 22.92 +/- 1.58 0.007% * 0.2808% (0.20 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.03 A, kept. Peak 1473 (8.29, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.59, support = 8.13, residual support = 33.7: T HN ASP- 55 - HN ASP- 54 1.88 +/- 0.16 99.962% * 99.1294% (0.59 10.00 8.13 33.67) = 100.000% kept HN LEU 28 - HN LEU 71 7.62 +/- 0.94 0.038% * 0.0092% (0.05 1.00 0.02 2.73) = 0.000% T HN ASP- 55 - HN LEU 71 16.71 +/- 1.33 0.000% * 0.5000% (0.30 10.00 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 38.06 +/- 9.71 0.000% * 0.1096% (0.65 1.00 0.02 0.02) = 0.000% HN MET 102 - HN ASP- 54 36.19 +/- 8.96 0.000% * 0.0950% (0.57 1.00 0.02 0.02) = 0.000% HN LEU 28 - HN ASP- 54 21.13 +/- 0.96 0.000% * 0.0183% (0.11 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN LEU 71 20.45 +/- 0.63 0.000% * 0.0118% (0.07 1.00 0.02 0.02) = 0.000% HN MET 102 - HN LEU 71 30.66 +/- 6.46 0.000% * 0.0479% (0.29 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 32.74 +/- 6.77 0.000% * 0.0553% (0.33 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN ASP- 54 24.96 +/- 1.35 0.000% * 0.0235% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1474 (8.18, 8.21, 110.69 ppm): 1 diagonal assignment: HN GLY 86 - HN GLY 86 (0.12) kept Peak 1481 (8.19, 8.18, 122.38 ppm): 2 diagonal assignments: HN LYS+ 99 - HN LYS+ 99 (0.65) kept HN MET 96 - HN MET 96 (0.58) kept Peak 1482 (4.18, 8.18, 122.38 ppm): 24 chemical-shift based assignments, quality = 0.378, support = 2.3, residual support = 7.41: O HA GLU- 98 - HN LYS+ 99 2.83 +/- 0.44 48.776% * 78.3023% (0.45 10.0 2.01 6.63) = 78.861% kept O HA LYS+ 99 - HN LYS+ 99 2.74 +/- 0.18 50.826% * 20.1418% (0.12 10.0 3.37 10.33) = 21.138% kept HA GLU- 98 - HN MET 96 7.84 +/- 0.67 0.136% * 0.0638% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN MET 96 9.10 +/- 1.75 0.193% * 0.0164% (0.09 1.0 0.02 0.02) = 0.000% HA THR 85 - HN MET 96 16.22 +/- 5.31 0.013% * 0.1051% (0.60 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN LYS+ 99 19.54 +/- 5.19 0.009% * 0.1081% (0.62 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN MET 96 15.55 +/- 2.74 0.004% * 0.0880% (0.50 1.0 0.02 0.02) = 0.000% HA THR 85 - HN LYS+ 99 19.73 +/- 6.21 0.003% * 0.1291% (0.74 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 99 29.18 +/- 8.33 0.003% * 0.0903% (0.52 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN MET 96 10.53 +/- 0.67 0.018% * 0.0164% (0.09 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN LYS+ 99 20.40 +/- 5.02 0.002% * 0.1081% (0.62 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN LYS+ 99 15.12 +/- 3.30 0.008% * 0.0201% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN MET 96 16.87 +/- 3.95 0.003% * 0.0543% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN LYS+ 99 20.61 +/- 5.27 0.002% * 0.0667% (0.38 1.0 0.02 0.02) = 0.000% HB THR 14 - HN MET 96 20.06 +/- 4.88 0.002% * 0.0784% (0.45 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN MET 96 19.27 +/- 4.35 0.001% * 0.0880% (0.50 1.0 0.02 0.02) = 0.000% HB THR 14 - HN LYS+ 99 22.66 +/- 6.39 0.001% * 0.0963% (0.55 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN MET 96 27.84 +/- 5.53 0.000% * 0.0735% (0.42 1.0 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 99 31.13 +/- 6.51 0.000% * 0.0843% (0.48 1.0 0.02 0.02) = 0.000% HA THR 2 - HN MET 96 30.56 +/- 6.48 0.000% * 0.0686% (0.39 1.0 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 99 32.67 +/- 6.99 0.000% * 0.0201% (0.12 1.0 0.02 0.02) = 0.000% HB THR 2 - HN MET 96 32.20 +/- 6.89 0.000% * 0.0164% (0.09 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN LYS+ 99 54.67 +/- 5.85 0.000% * 0.0903% (0.52 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN MET 96 59.14 +/- 7.78 0.000% * 0.0735% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1483 (1.65, 8.18, 122.38 ppm): 26 chemical-shift based assignments, quality = 0.517, support = 2.93, residual support = 10.3: QD LYS+ 99 - HN LYS+ 99 3.53 +/- 0.60 96.708% * 85.3347% (0.52 2.93 10.33) = 99.974% kept QD LYS+ 92 - HN MET 96 9.39 +/- 2.29 2.342% * 0.7218% (0.64 0.02 0.02) = 0.020% QD LYS+ 92 - HN LYS+ 99 14.66 +/- 3.45 0.152% * 0.8863% (0.79 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN LYS+ 99 18.62 +/- 7.28 0.308% * 0.3604% (0.32 0.02 0.02) = 0.001% QD LYS+ 99 - HN MET 96 10.39 +/- 1.29 0.234% * 0.4742% (0.42 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN MET 96 16.61 +/- 7.28 0.133% * 0.2935% (0.26 0.02 0.02) = 0.000% HB2 LEU 7 - HN LYS+ 99 23.92 +/- 5.35 0.017% * 0.9083% (0.81 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN MET 96 17.39 +/- 4.17 0.017% * 0.6261% (0.56 0.02 0.02) = 0.000% HG LEU 7 - HN LYS+ 99 25.10 +/- 5.61 0.013% * 0.7688% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN LYS+ 99 21.25 +/- 5.88 0.019% * 0.5052% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LYS+ 99 21.97 +/- 5.22 0.009% * 0.5824% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN MET 96 20.14 +/- 6.06 0.012% * 0.4114% (0.37 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LYS+ 99 21.32 +/- 4.52 0.006% * 0.7688% (0.68 0.02 0.02) = 0.000% HB2 LEU 7 - HN MET 96 21.89 +/- 4.34 0.004% * 0.7396% (0.66 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN MET 96 20.90 +/- 5.30 0.006% * 0.4742% (0.42 0.02 0.02) = 0.000% HG LEU 7 - HN MET 96 23.17 +/- 4.79 0.003% * 0.6261% (0.56 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 99 25.14 +/- 5.31 0.004% * 0.3275% (0.29 0.02 0.02) = 0.000% HB VAL 73 - HN MET 96 22.83 +/- 5.78 0.005% * 0.2667% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 99 27.04 +/- 5.76 0.004% * 0.1568% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 96 23.99 +/- 5.28 0.003% * 0.1277% (0.11 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 99 51.74 +/- 7.55 0.000% * 0.9517% (0.85 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 99 49.05 +/- 4.53 0.000% * 0.6972% (0.62 0.02 0.02) = 0.000% QD LYS+ 119 - HN MET 96 55.49 +/- 9.02 0.000% * 0.7750% (0.69 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 99 55.25 +/- 7.21 0.000% * 0.9083% (0.81 0.02 0.02) = 0.000% QB LYS+ 118 - HN MET 96 52.98 +/- 6.48 0.000% * 0.5678% (0.50 0.02 0.02) = 0.000% QD LYS+ 120 - HN MET 96 58.74 +/- 9.03 0.000% * 0.7396% (0.66 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 1484 (4.77, 8.18, 122.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1485 (1.95, 8.18, 122.38 ppm): 12 chemical-shift based assignments, quality = 0.507, support = 0.02, residual support = 0.02: HB2 MET 46 - HN MET 96 16.60 +/- 3.21 11.756% * 11.0038% (0.64 0.02 0.02) = 16.566% kept HB2 MET 46 - HN LYS+ 99 19.66 +/- 4.13 7.956% * 13.5126% (0.79 0.02 0.02) = 13.768% kept HB3 GLU- 36 - HN MET 96 17.15 +/- 4.26 13.713% * 7.7113% (0.45 0.02 0.02) = 13.541% kept HB3 GLU- 36 - HN LYS+ 99 18.94 +/- 5.12 10.061% * 9.4694% (0.55 0.02 0.02) = 12.200% kept HB2 LYS+ 33 - HN MET 96 18.10 +/- 6.60 17.381% * 4.9006% (0.29 0.02 0.02) = 10.907% kept HB3 GLU- 19 - HN LYS+ 99 25.90 +/- 8.48 12.758% * 6.0179% (0.35 0.02 0.02) = 9.832% kept HB2 LYS+ 33 - HN LYS+ 99 19.58 +/- 6.44 10.980% * 6.0179% (0.35 0.02 0.02) = 8.462% kept HB2 LEU 71 - HN MET 96 21.81 +/- 6.99 5.837% * 8.6559% (0.50 0.02 0.02) = 6.470% kept HB3 GLU- 19 - HN MET 96 24.59 +/- 6.65 5.372% * 4.9006% (0.29 0.02 0.02) = 3.371% kept HG3 PRO 23 - HN LYS+ 99 25.12 +/- 6.10 1.364% * 9.4694% (0.55 0.02 0.02) = 1.654% kept HG3 PRO 23 - HN MET 96 24.30 +/- 6.31 1.640% * 7.7113% (0.45 0.02 0.02) = 1.619% kept HB2 LEU 71 - HN LYS+ 99 24.59 +/- 5.56 1.183% * 10.6294% (0.62 0.02 0.02) = 1.610% kept Distance limit 4.39 A violated in 20 structures by 6.46 A, eliminated. Peak unassigned. Peak 1487 (1.29, 8.18, 122.38 ppm): 22 chemical-shift based assignments, quality = 0.586, support = 3.7, residual support = 10.3: QG LYS+ 99 - HN LYS+ 99 3.62 +/- 0.74 96.222% * 91.3075% (0.59 3.70 10.33) = 99.978% kept QG LYS+ 92 - HN MET 96 8.70 +/- 1.92 3.024% * 0.5081% (0.60 0.02 0.02) = 0.017% QG LYS+ 92 - HN LYS+ 99 14.04 +/- 3.20 0.373% * 0.6239% (0.74 0.02 0.02) = 0.003% QG LYS+ 99 - HN MET 96 10.97 +/- 0.93 0.169% * 0.4023% (0.48 0.02 0.02) = 0.001% HG12 ILE 48 - HN MET 96 17.89 +/- 5.76 0.034% * 0.4892% (0.58 0.02 0.02) = 0.000% QG LYS+ 21 - HN LYS+ 99 24.18 +/- 6.03 0.023% * 0.7193% (0.85 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 96 14.87 +/- 2.83 0.052% * 0.2490% (0.30 0.02 0.02) = 0.000% HB3 LEU 31 - HN MET 96 19.85 +/- 5.54 0.016% * 0.5653% (0.67 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 99 17.41 +/- 3.76 0.024% * 0.3058% (0.36 0.02 0.02) = 0.000% QG LYS+ 21 - HN MET 96 23.55 +/- 5.01 0.009% * 0.5857% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 99 21.96 +/- 4.84 0.005% * 0.6942% (0.82 0.02 0.02) = 0.000% HG13 ILE 79 - HN LYS+ 99 24.15 +/- 4.94 0.007% * 0.4941% (0.59 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 99 21.16 +/- 4.43 0.004% * 0.6008% (0.71 0.02 0.02) = 0.000% HG13 ILE 79 - HN MET 96 21.67 +/- 4.37 0.005% * 0.4023% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 99 26.61 +/- 6.08 0.006% * 0.3225% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN MET 96 25.98 +/- 5.17 0.007% * 0.2626% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 99 27.04 +/- 5.76 0.005% * 0.2302% (0.27 0.02 0.02) = 0.000% HG LEU 50 - HN LYS+ 99 26.11 +/- 5.65 0.007% * 0.1423% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 96 23.99 +/- 5.28 0.004% * 0.1874% (0.22 0.02 0.02) = 0.000% HG LEU 50 - HN MET 96 23.38 +/- 4.71 0.004% * 0.1159% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 99 41.70 +/- 3.83 0.000% * 0.4363% (0.52 0.02 0.02) = 0.000% QB ALA 116 - HN MET 96 45.72 +/- 5.33 0.000% * 0.3553% (0.42 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1488 (4.30, 8.18, 122.38 ppm): 16 chemical-shift based assignments, quality = 0.338, support = 3.29, residual support = 8.49: O HA SER 95 - HN MET 96 2.93 +/- 0.56 99.566% * 98.1167% (0.34 10.0 3.29 8.49) = 99.999% kept HB2 SER 27 - HN MET 96 19.52 +/- 9.58 0.282% * 0.1808% (0.62 1.0 0.02 0.02) = 0.001% HA SER 95 - HN LYS+ 99 10.58 +/- 0.92 0.067% * 0.1205% (0.42 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN LYS+ 99 21.63 +/- 8.18 0.020% * 0.2220% (0.76 1.0 0.02 0.02) = 0.000% HB THR 62 - HN MET 96 19.34 +/- 8.76 0.043% * 0.0353% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 99 29.90 +/- 7.70 0.009% * 0.1302% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN MET 96 17.72 +/- 2.70 0.004% * 0.1861% (0.64 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN LYS+ 99 20.96 +/- 4.68 0.003% * 0.2285% (0.79 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 99 27.93 +/- 7.01 0.003% * 0.0764% (0.26 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN MET 96 26.95 +/- 5.98 0.002% * 0.1061% (0.37 1.0 0.02 0.02) = 0.000% HB THR 62 - HN LYS+ 99 23.58 +/- 6.84 0.002% * 0.0434% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN MET 96 26.50 +/- 5.35 0.001% * 0.0622% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN LYS+ 99 30.91 +/- 2.30 0.000% * 0.1601% (0.55 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN MET 96 37.09 +/- 3.46 0.000% * 0.1304% (0.45 1.0 0.02 0.02) = 0.000% HA THR 111 - HN LYS+ 99 36.72 +/- 2.61 0.000% * 0.1110% (0.38 1.0 0.02 0.02) = 0.000% HA THR 111 - HN MET 96 42.39 +/- 4.31 0.000% * 0.0904% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1490 (2.17, 8.18, 122.38 ppm): 20 chemical-shift based assignments, quality = 0.764, support = 2.65, residual support = 6.59: QG GLU- 98 - HN LYS+ 99 3.93 +/- 0.73 86.758% * 80.9513% (0.76 2.66 6.63) = 99.373% kept QG GLU- 98 - HN MET 96 7.61 +/- 1.15 3.511% * 11.1109% (0.62 0.45 0.02) = 0.552% kept QG GLU- 101 - HN LYS+ 99 6.92 +/- 1.30 8.009% * 0.5667% (0.71 0.02 0.02) = 0.064% QG GLU- 89 - HN LYS+ 99 18.42 +/- 5.03 0.769% * 0.4115% (0.52 0.02 0.02) = 0.004% HG3 GLU- 19 - HN MET 96 24.59 +/- 6.83 0.283% * 0.4012% (0.50 0.02 0.02) = 0.002% HG3 GLU- 19 - HN LYS+ 99 26.09 +/- 8.63 0.141% * 0.4926% (0.62 0.02 0.02) = 0.001% QG GLU- 101 - HN MET 96 13.17 +/- 1.78 0.133% * 0.4615% (0.58 0.02 0.02) = 0.001% QG GLU- 89 - HN MET 96 15.16 +/- 2.75 0.140% * 0.3351% (0.42 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LYS+ 99 19.05 +/- 4.89 0.053% * 0.6650% (0.84 0.02 0.02) = 0.001% HB ILE 48 - HN MET 96 18.24 +/- 5.66 0.064% * 0.4615% (0.58 0.02 0.02) = 0.000% HB2 GLU- 36 - HN MET 96 17.16 +/- 4.37 0.055% * 0.5415% (0.68 0.02 0.02) = 0.000% HG LEU 68 - HN MET 96 21.79 +/- 6.40 0.020% * 0.3351% (0.42 0.02 0.02) = 0.000% HB2 MET 26 - HN LYS+ 99 23.68 +/- 5.96 0.014% * 0.4115% (0.52 0.02 0.02) = 0.000% HB2 MET 26 - HN MET 96 22.39 +/- 6.55 0.017% * 0.3351% (0.42 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 99 21.74 +/- 4.33 0.008% * 0.5667% (0.71 0.02 0.02) = 0.000% HB2 LEU 68 - HN MET 96 23.06 +/- 6.24 0.010% * 0.4012% (0.50 0.02 0.02) = 0.000% HG LEU 68 - HN LYS+ 99 23.87 +/- 5.52 0.007% * 0.4115% (0.52 0.02 0.02) = 0.000% HB2 LEU 68 - HN LYS+ 99 25.01 +/- 5.62 0.005% * 0.4926% (0.62 0.02 0.02) = 0.000% HG2 GLU- 3 - HN MET 96 29.17 +/- 6.59 0.002% * 0.2907% (0.37 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LYS+ 99 30.12 +/- 6.71 0.001% * 0.3569% (0.45 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1491 (2.54, 8.18, 122.38 ppm): 6 chemical-shift based assignments, quality = 0.338, support = 1.16, residual support = 1.3: O QB MET 96 - HN MET 96 2.68 +/- 0.31 99.632% * 98.4631% (0.34 10.0 1.16 1.30) = 99.999% kept QB MET 96 - HN LYS+ 99 7.69 +/- 0.63 0.271% * 0.2088% (0.42 1.0 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 99 17.77 +/- 6.98 0.043% * 0.3115% (0.62 1.0 0.02 0.02) = 0.000% HB3 ASP- 44 - HN MET 96 15.49 +/- 6.71 0.033% * 0.2537% (0.50 1.0 0.02 0.02) = 0.000% HB2 ASP- 90 - HN LYS+ 99 18.76 +/- 5.16 0.012% * 0.4205% (0.84 1.0 0.02 0.02) = 0.000% HB2 ASP- 90 - HN MET 96 14.49 +/- 2.06 0.009% * 0.3424% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1492 (4.79, 8.17, 122.08 ppm): 3 chemical-shift based assignments, quality = 0.356, support = 0.02, residual support = 0.02: HA GLN 49 - HN MET 96 19.95 +/- 4.37 66.603% * 75.3793% (0.38 0.02 0.02) = 91.473% kept HA GLN 49 - HN LYS+ 99 23.54 +/- 4.23 27.690% * 14.8974% (0.08 0.02 0.02) = 7.516% kept HA GLN 49 - HN TYR 107 40.59 +/- 9.21 5.708% * 9.7233% (0.05 0.02 0.02) = 1.011% kept Distance limit 3.94 A violated in 20 structures by 14.31 A, eliminated. Peak unassigned. Peak 1493 (8.16, 8.17, 122.08 ppm): 3 diagonal assignments: HN MET 96 - HN MET 96 (0.35) kept HN TYR 107 - HN TYR 107 (0.10) kept HN LYS+ 99 - HN LYS+ 99 (0.08) kept Peak 1494 (2.95, 8.17, 122.08 ppm): 24 chemical-shift based assignments, quality = 0.101, support = 3.54, residual support = 77.7: O HB3 TYR 107 - HN TYR 107 2.77 +/- 0.41 99.505% * 94.2796% (0.10 10.0 3.54 77.65) = 99.998% kept HE2 LYS+ 33 - HN MET 96 16.53 +/- 8.13 0.162% * 0.6354% (0.68 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HN MET 96 11.23 +/- 2.35 0.218% * 0.1631% (0.18 1.0 0.02 0.59) = 0.000% HG2 MET 26 - HN MET 96 21.43 +/- 6.45 0.004% * 0.7069% (0.76 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN LYS+ 99 18.54 +/- 7.64 0.017% * 0.1256% (0.13 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN LYS+ 99 16.34 +/- 4.47 0.056% * 0.0322% (0.03 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN MET 96 23.23 +/- 7.64 0.011% * 0.1283% (0.14 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN MET 96 24.48 +/- 5.36 0.001% * 0.7260% (0.78 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 99 31.71 +/- 8.06 0.004% * 0.1298% (0.14 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 99 27.27 +/- 6.97 0.003% * 0.1435% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - HN MET 96 28.72 +/- 6.47 0.001% * 0.6570% (0.71 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN LYS+ 99 22.64 +/- 5.87 0.002% * 0.1397% (0.15 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 99 25.62 +/- 9.24 0.011% * 0.0254% (0.03 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN MET 96 26.63 +/- 5.81 0.000% * 0.6354% (0.68 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN TYR 107 45.35 +/-11.79 0.002% * 0.0820% (0.09 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN MET 96 33.14 +/- 2.75 0.000% * 0.7309% (0.78 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN TYR 107 42.90 +/-12.79 0.000% * 0.0937% (0.10 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 99 26.64 +/- 2.06 0.000% * 0.1444% (0.16 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - HN TYR 107 46.49 +/-14.19 0.000% * 0.0847% (0.09 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 99 29.70 +/- 5.69 0.000% * 0.1256% (0.13 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN TYR 107 35.37 +/- 7.43 0.000% * 0.0820% (0.09 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN TYR 107 39.94 +/-14.34 0.000% * 0.0165% (0.02 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN TYR 107 38.09 +/- 7.79 0.000% * 0.0912% (0.10 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 36.18 +/- 6.39 0.000% * 0.0210% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1495 (4.42, 8.17, 122.08 ppm): 24 chemical-shift based assignments, quality = 0.0994, support = 3.98, residual support = 77.7: O HA TYR 107 - HN TYR 107 2.88 +/- 0.08 99.702% * 94.9472% (0.10 10.0 3.98 77.65) = 99.999% kept HB THR 42 - HN MET 96 16.15 +/- 5.36 0.060% * 0.5739% (0.60 1.0 0.02 0.02) = 0.000% HA MET 102 - HN LYS+ 99 10.42 +/- 1.34 0.154% * 0.0201% (0.02 1.0 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 99 18.29 +/- 6.48 0.025% * 0.1134% (0.12 1.0 0.02 0.02) = 0.000% HA SER 103 - HN LYS+ 99 13.05 +/- 1.36 0.016% * 0.1432% (0.15 1.0 0.02 0.02) = 0.000% HA SER 103 - HN TYR 107 12.61 +/- 0.61 0.015% * 0.0935% (0.10 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN LYS+ 99 27.72 +/- 7.35 0.011% * 0.0840% (0.09 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN MET 96 25.73 +/- 6.22 0.003% * 0.3087% (0.32 1.0 0.02 0.02) = 0.000% HA SER 103 - HN MET 96 20.09 +/- 1.74 0.001% * 0.7247% (0.76 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN MET 96 21.84 +/- 5.41 0.001% * 0.3367% (0.35 1.0 0.02 0.02) = 0.000% HA MET 102 - HN MET 96 17.72 +/- 1.76 0.002% * 0.1016% (0.11 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN MET 96 25.67 +/- 5.14 0.001% * 0.4252% (0.45 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 99 29.25 +/- 6.87 0.002% * 0.0610% (0.06 1.0 0.02 0.02) = 0.000% HA SER 113 - HN TYR 107 18.67 +/- 1.00 0.001% * 0.0869% (0.09 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN TYR 107 43.02 +/-13.16 0.001% * 0.0548% (0.06 1.0 0.02 0.02) = 0.000% HA MET 102 - HN TYR 107 15.65 +/- 0.79 0.004% * 0.0131% (0.01 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN MET 96 32.04 +/- 2.37 0.000% * 0.7361% (0.77 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN LYS+ 99 25.43 +/- 1.67 0.000% * 0.1455% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 99 25.47 +/- 4.93 0.000% * 0.0665% (0.07 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN TYR 107 45.01 +/-12.27 0.000% * 0.0398% (0.04 1.0 0.02 0.02) = 0.000% HB THR 42 - HN TYR 107 34.78 +/- 7.34 0.000% * 0.0740% (0.08 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN TYR 107 42.53 +/- 9.66 0.000% * 0.0434% (0.05 1.0 0.02 0.02) = 0.000% HA SER 113 - HN MET 96 46.87 +/- 4.70 0.000% * 0.6735% (0.71 1.0 0.02 0.02) = 0.000% HA SER 113 - HN LYS+ 99 41.52 +/- 2.82 0.000% * 0.1331% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1496 (2.02, 8.17, 122.08 ppm): 42 chemical-shift based assignments, quality = 0.198, support = 3.16, residual support = 9.58: O QB LYS+ 99 - HN LYS+ 99 2.39 +/- 0.32 79.241% * 49.5373% (0.16 10.0 3.26 10.33) = 91.250% kept QG MET 96 - HN MET 96 3.69 +/- 0.74 16.685% * 19.1484% (0.63 1.0 1.91 1.30) = 7.427% kept HB VAL 97 - HN MET 96 5.17 +/- 0.77 1.981% * 28.6788% (0.68 1.0 2.64 4.70) = 1.321% kept HB VAL 97 - HN LYS+ 99 5.18 +/- 1.03 1.936% * 0.0430% (0.13 1.0 0.02 1.10) = 0.002% QB LYS+ 99 - HN MET 96 9.64 +/- 0.76 0.022% * 0.2507% (0.79 1.0 0.02 0.02) = 0.000% QG MET 96 - HN LYS+ 99 7.50 +/- 1.00 0.092% * 0.0397% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 96 19.56 +/- 7.52 0.002% * 0.2094% (0.66 1.0 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 99 10.20 +/- 1.42 0.025% * 0.0153% (0.05 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN MET 96 16.79 +/- 3.93 0.002% * 0.1621% (0.51 1.0 0.02 0.02) = 0.000% QB MET 18 - HN MET 96 18.98 +/- 4.24 0.001% * 0.2419% (0.76 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 96 19.80 +/- 4.93 0.001% * 0.1419% (0.45 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN MET 96 20.70 +/- 4.00 0.000% * 0.2507% (0.79 1.0 0.02 0.02) = 0.000% QG MET 102 - HN MET 96 16.60 +/- 1.72 0.001% * 0.0774% (0.24 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 96 19.83 +/- 4.11 0.000% * 0.1520% (0.48 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN MET 96 19.80 +/- 3.71 0.000% * 0.1030% (0.32 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 96 24.67 +/- 6.37 0.001% * 0.0496% (0.16 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 96 21.20 +/- 6.80 0.001% * 0.0339% (0.11 1.0 0.02 0.02) = 0.000% QG MET 102 - HN TYR 107 13.17 +/- 1.03 0.003% * 0.0100% (0.03 1.0 0.02 0.02) = 0.000% QB MET 18 - HN LYS+ 99 20.50 +/- 5.38 0.001% * 0.0478% (0.15 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 99 25.97 +/- 8.23 0.002% * 0.0098% (0.03 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 99 19.80 +/- 4.34 0.001% * 0.0320% (0.10 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN LYS+ 99 23.06 +/- 4.99 0.000% * 0.0495% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LYS+ 99 21.27 +/- 4.70 0.000% * 0.0280% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 99 23.21 +/- 5.98 0.000% * 0.0414% (0.13 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN LYS+ 99 21.83 +/- 5.20 0.000% * 0.0204% (0.06 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN TYR 107 21.26 +/- 1.66 0.000% * 0.0323% (0.10 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN TYR 107 21.73 +/- 1.67 0.000% * 0.0320% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 99 23.51 +/- 4.47 0.000% * 0.0300% (0.09 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 99 22.78 +/- 5.93 0.000% * 0.0067% (0.02 1.0 0.02 0.02) = 0.000% QG MET 96 - HN TYR 107 26.78 +/- 2.40 0.000% * 0.0259% (0.08 1.0 0.02 0.02) = 0.000% QB MET 18 - HN TYR 107 33.73 +/- 9.53 0.000% * 0.0312% (0.10 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN TYR 107 28.50 +/- 3.04 0.000% * 0.0280% (0.09 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN TYR 107 39.30 +/-10.03 0.000% * 0.0323% (0.10 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN MET 96 49.22 +/- 5.25 0.000% * 0.2484% (0.78 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN TYR 107 40.15 +/- 7.99 0.000% * 0.0270% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN TYR 107 36.78 +/- 7.50 0.000% * 0.0183% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN TYR 107 36.78 +/- 7.77 0.000% * 0.0209% (0.07 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN TYR 107 37.45 +/-10.00 0.000% * 0.0133% (0.04 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN TYR 107 40.72 +/- 9.36 0.000% * 0.0196% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 99 44.10 +/- 3.42 0.000% * 0.0491% (0.15 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN TYR 107 40.67 +/-12.09 0.000% * 0.0064% (0.02 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN TYR 107 38.39 +/- 8.18 0.000% * 0.0044% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1497 (7.07, 8.17, 122.08 ppm): 9 chemical-shift based assignments, quality = 0.0788, support = 3.98, residual support = 73.6: QD TYR 107 - HN TYR 107 3.78 +/- 0.63 86.354% * 51.8058% (0.08 4.09 77.65) = 94.274% kept QD TYR 100 - HN LYS+ 99 6.17 +/- 0.84 6.257% * 40.6199% (0.11 2.33 6.57) = 5.356% kept HD22 ASN 29 - HN MET 96 17.54 +/-10.83 7.111% * 2.4323% (0.74 0.02 0.02) = 0.365% QD TYR 100 - HN MET 96 12.60 +/- 1.19 0.098% * 1.7662% (0.54 0.02 0.02) = 0.004% HD22 ASN 29 - HN LYS+ 99 20.58 +/- 8.82 0.170% * 0.4807% (0.15 0.02 0.02) = 0.002% QD TYR 100 - HN TYR 107 18.79 +/- 2.00 0.008% * 0.2278% (0.07 0.02 0.02) = 0.000% QD TYR 107 - HN MET 96 29.55 +/- 2.29 0.001% * 1.9651% (0.60 0.02 0.02) = 0.000% QD TYR 107 - HN LYS+ 99 23.66 +/- 2.11 0.002% * 0.3884% (0.12 0.02 0.02) = 0.000% HD22 ASN 29 - HN TYR 107 37.48 +/- 7.53 0.000% * 0.3138% (0.10 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1498 (0.89, 8.17, 122.08 ppm): 24 chemical-shift based assignments, quality = 0.285, support = 1.86, residual support = 3.84: QG1 VAL 97 - HN MET 96 4.73 +/- 0.79 33.745% * 77.7798% (0.35 1.94 4.70) = 76.047% kept QG1 VAL 97 - HN LYS+ 99 3.83 +/- 1.20 65.976% * 12.5269% (0.07 1.58 1.10) = 23.946% kept QG2 VAL 38 - HN MET 96 17.04 +/- 3.15 0.052% * 1.7707% (0.78 0.02 0.02) = 0.003% QG2 THR 10 - HN MET 96 14.87 +/- 2.83 0.037% * 1.5036% (0.66 0.02 0.02) = 0.002% QG1 VAL 39 - HN MET 96 14.99 +/- 2.51 0.041% * 0.8009% (0.35 0.02 0.02) = 0.001% QG1 VAL 73 - HN MET 96 17.93 +/- 4.78 0.013% * 0.8009% (0.35 0.02 0.02) = 0.000% QG2 VAL 38 - HN LYS+ 99 18.31 +/- 4.19 0.016% * 0.3499% (0.15 0.02 0.02) = 0.000% QD1 LEU 7 - HN MET 96 18.73 +/- 4.17 0.007% * 0.6094% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 99 17.41 +/- 3.76 0.014% * 0.2972% (0.13 0.02 0.02) = 0.000% QG1 VAL 39 - HN LYS+ 99 16.86 +/- 3.84 0.014% * 0.1583% (0.07 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 96 19.49 +/- 4.42 0.006% * 0.3129% (0.14 0.02 0.02) = 0.000% QD1 LEU 50 - HN TYR 107 35.16 +/- 9.24 0.036% * 0.0404% (0.02 0.02 0.02) = 0.000% QG1 VAL 114 - HN TYR 107 17.88 +/- 1.36 0.007% * 0.1845% (0.08 0.02 0.02) = 0.000% QD1 LEU 7 - HN LYS+ 99 20.36 +/- 4.44 0.010% * 0.1204% (0.05 0.02 0.02) = 0.000% QG1 VAL 73 - HN TYR 107 33.78 +/- 7.99 0.008% * 0.1033% (0.05 0.02 0.02) = 0.000% QG1 VAL 73 - HN LYS+ 99 20.12 +/- 4.25 0.005% * 0.1583% (0.07 0.02 0.02) = 0.000% QD1 LEU 50 - HN LYS+ 99 21.78 +/- 4.56 0.005% * 0.0618% (0.03 0.02 0.02) = 0.000% QG2 VAL 38 - HN TYR 107 30.49 +/- 8.16 0.001% * 0.2284% (0.10 0.02 0.02) = 0.000% QD1 LEU 7 - HN TYR 107 33.38 +/- 8.24 0.003% * 0.0786% (0.03 0.02 0.02) = 0.000% QG1 VAL 97 - HN TYR 107 23.30 +/- 2.45 0.002% * 0.1033% (0.05 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 107 31.33 +/- 7.54 0.001% * 0.1940% (0.09 0.02 0.02) = 0.000% QG1 VAL 39 - HN TYR 107 30.03 +/- 7.47 0.001% * 0.1033% (0.05 0.02 0.02) = 0.000% QG1 VAL 114 - HN MET 96 40.87 +/- 4.50 0.000% * 1.4305% (0.63 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 99 36.58 +/- 3.07 0.000% * 0.2827% (0.12 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1499 (3.86, 8.17, 122.08 ppm): 33 chemical-shift based assignments, quality = 0.749, support = 2.31, residual support = 8.62: QB SER 95 - HN MET 96 3.35 +/- 0.81 84.874% * 84.9987% (0.76 2.31 8.49) = 98.597% kept HA1 GLY 108 - HN TYR 107 5.14 +/- 0.38 11.423% * 8.9106% (0.08 2.37 18.27) = 1.391% kept HA1 GLY 64 - HN MET 96 17.64 +/-10.68 2.445% * 0.2119% (0.22 0.02 0.02) = 0.007% HD2 PRO 17 - HN MET 96 21.90 +/- 7.22 0.402% * 0.4011% (0.41 0.02 0.02) = 0.002% HB3 SER 45 - HN MET 96 15.47 +/- 5.60 0.127% * 0.4316% (0.45 0.02 0.02) = 0.001% QB SER 95 - HN LYS+ 99 9.88 +/- 1.15 0.238% * 0.1454% (0.15 0.02 0.02) = 0.000% HB THR 41 - HN MET 96 18.06 +/- 4.71 0.034% * 0.7357% (0.76 0.02 0.02) = 0.000% HA VAL 39 - HN MET 96 18.81 +/- 3.98 0.014% * 0.7037% (0.73 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 99 20.12 +/- 5.65 0.064% * 0.1454% (0.15 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 99 12.07 +/- 1.48 0.122% * 0.0675% (0.07 0.02 0.02) = 0.000% QB SER 103 - HN TYR 107 11.29 +/- 0.45 0.093% * 0.0441% (0.05 0.02 0.02) = 0.000% HB3 SER 67 - HN MET 96 24.12 +/- 8.24 0.008% * 0.5236% (0.54 0.02 0.02) = 0.000% HA LYS+ 33 - HN MET 96 17.11 +/- 5.68 0.032% * 0.1032% (0.11 0.02 0.02) = 0.000% HA LEU 68 - HN MET 96 22.09 +/- 6.82 0.007% * 0.4316% (0.45 0.02 0.02) = 0.000% QB SER 103 - HN MET 96 18.18 +/- 1.81 0.009% * 0.3418% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 99 20.73 +/- 5.33 0.014% * 0.1391% (0.14 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 99 24.61 +/- 8.69 0.024% * 0.0793% (0.08 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 99 18.80 +/- 6.09 0.018% * 0.0853% (0.09 0.02 0.02) = 0.000% HA1 GLY 64 - HN LYS+ 99 21.25 +/- 8.14 0.022% * 0.0419% (0.04 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 99 25.80 +/- 7.13 0.005% * 0.1035% (0.11 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 19.13 +/- 5.58 0.019% * 0.0204% (0.02 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 99 24.42 +/- 5.63 0.003% * 0.0853% (0.09 0.02 0.02) = 0.000% HA LEU 68 - HN TYR 107 40.56 +/- 9.19 0.002% * 0.0557% (0.06 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 96 34.61 +/- 3.46 0.000% * 0.5826% (0.60 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 99 28.21 +/- 2.16 0.000% * 0.1151% (0.12 0.02 0.02) = 0.000% HB3 SER 67 - HN TYR 107 41.11 +/- 8.96 0.001% * 0.0675% (0.07 0.02 0.02) = 0.000% HD2 PRO 17 - HN TYR 107 40.00 +/-13.45 0.001% * 0.0517% (0.05 0.02 0.02) = 0.000% QB SER 95 - HN TYR 107 29.67 +/- 2.93 0.000% * 0.0949% (0.10 0.02 0.02) = 0.000% HA VAL 39 - HN TYR 107 35.83 +/- 9.52 0.000% * 0.0908% (0.09 0.02 0.02) = 0.000% HB THR 41 - HN TYR 107 35.36 +/- 8.67 0.000% * 0.0949% (0.10 0.02 0.02) = 0.000% HB3 SER 45 - HN TYR 107 36.22 +/- 7.00 0.000% * 0.0557% (0.06 0.02 0.02) = 0.000% HA1 GLY 64 - HN TYR 107 38.56 +/- 7.15 0.000% * 0.0273% (0.03 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 107 35.56 +/- 6.86 0.000% * 0.0133% (0.01 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1500 (3.06, 8.17, 122.08 ppm): 15 chemical-shift based assignments, quality = 0.0812, support = 3.53, residual support = 77.7: O HB2 TYR 107 - HN TYR 107 2.38 +/- 0.35 99.957% * 94.8122% (0.08 10.0 3.53 77.65) = 100.000% kept HB2 PHE 91 - HN MET 96 11.17 +/- 1.78 0.015% * 0.8232% (0.71 1.0 0.02 0.59) = 0.000% HB2 PHE 91 - HN LYS+ 99 16.35 +/- 4.35 0.019% * 0.1627% (0.14 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN MET 96 18.20 +/- 4.38 0.001% * 0.8474% (0.73 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN MET 96 21.04 +/- 5.53 0.001% * 0.9098% (0.78 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN LYS+ 99 21.74 +/- 5.38 0.003% * 0.1798% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HN MET 96 18.76 +/- 3.89 0.001% * 0.6666% (0.57 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HN LYS+ 99 21.72 +/- 5.98 0.001% * 0.1317% (0.11 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN LYS+ 99 22.15 +/- 4.57 0.000% * 0.1675% (0.14 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HN LYS+ 99 25.49 +/- 2.17 0.000% * 0.1453% (0.12 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HN MET 96 32.10 +/- 2.72 0.000% * 0.7350% (0.63 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 37.18 +/-10.66 0.000% * 0.0860% (0.07 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 36.26 +/- 7.56 0.000% * 0.1174% (0.10 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 36.24 +/- 6.15 0.000% * 0.1062% (0.09 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 39.40 +/- 8.01 0.000% * 0.1093% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1501 (4.79, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 6.62, residual support = 71.7: O HA GLN 49 - HN LEU 50 2.27 +/- 0.09 100.000% * 99.9105% (0.58 10.0 6.62 71.73) = 100.000% kept HA GLN 49 - HN ASP- 104 33.28 +/- 6.91 0.000% * 0.0846% (0.49 1.0 0.02 0.02) = 0.000% HA GLN 49 - HN ARG+ 110 47.28 +/-11.14 0.000% * 0.0049% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.06, 8.38, 122.86 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 7.6, residual support = 173.0: O HB3 LEU 50 - HN LEU 50 2.80 +/- 0.20 99.364% * 99.0051% (0.76 10.0 7.60 173.04) = 99.999% kept QG2 THR 10 - HN LEU 50 9.66 +/- 1.37 0.078% * 0.5021% (0.75 1.0 0.10 0.02) = 0.000% QD2 LEU 71 - HN LEU 50 7.69 +/- 1.00 0.332% * 0.0990% (0.76 1.0 0.02 0.02) = 0.000% QB ALA 81 - HN LEU 50 7.90 +/- 0.42 0.223% * 0.0682% (0.52 1.0 0.02 0.02) = 0.000% HB3 LEU 50 - HN ASP- 104 34.30 +/- 8.04 0.001% * 0.0838% (0.64 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 25.03 +/- 6.13 0.001% * 0.0823% (0.63 1.0 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 104 24.91 +/- 5.58 0.001% * 0.0577% (0.44 1.0 0.02 0.02) = 0.000% QD2 LEU 71 - HN ASP- 104 27.81 +/- 5.26 0.000% * 0.0838% (0.64 1.0 0.02 0.02) = 0.000% QD2 LEU 71 - HN ARG+ 110 39.49 +/- 8.42 0.001% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% HB3 LEU 50 - HN ARG+ 110 48.24 +/-12.00 0.000% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 37.01 +/- 8.67 0.000% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 110 36.97 +/- 8.28 0.000% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1503 (8.36, 8.38, 122.86 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.61) kept HN LEU 50 - HN LEU 50 (0.31) kept Peak 1504 (0.82, 8.38, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.503, support = 1.52, residual support = 7.54: QG2 ILE 79 - HN LEU 50 5.25 +/- 0.58 54.395% * 55.1065% (0.46 1.74 9.28) = 77.936% kept QD2 LEU 61 - HN LEU 50 6.29 +/- 1.03 24.753% * 33.8130% (0.66 0.75 1.41) = 21.762% kept QG2 THR 10 - HN LEU 50 9.66 +/- 1.37 1.860% * 3.5029% (0.50 0.10 0.02) = 0.169% QD2 LEU 28 - HN LEU 50 8.00 +/- 1.49 6.017% * 0.2061% (0.15 0.02 0.02) = 0.032% HG LEU 71 - HN LEU 50 10.33 +/- 1.05 1.411% * 0.7960% (0.58 0.02 0.02) = 0.029% QD2 LEU 7 - HN LEU 50 7.72 +/- 0.79 6.891% * 0.1607% (0.12 0.02 0.02) = 0.029% QG2 VAL 84 - HN LEU 50 10.48 +/- 0.88 0.991% * 0.5897% (0.43 0.02 0.02) = 0.015% QG2 ILE 9 - HN LEU 50 10.60 +/- 1.82 1.446% * 0.3215% (0.23 0.02 0.02) = 0.012% QD1 ILE 9 - HN LEU 50 10.20 +/- 1.12 1.294% * 0.2319% (0.17 0.02 0.02) = 0.008% QG1 VAL 84 - HN LEU 50 12.29 +/- 0.71 0.360% * 0.2896% (0.21 0.02 0.02) = 0.003% QG2 VAL 39 - HN LEU 50 13.63 +/- 0.85 0.205% * 0.3553% (0.26 0.02 0.02) = 0.002% QG2 ILE 79 - HN ASP- 104 26.17 +/- 5.98 0.038% * 0.5348% (0.39 0.02 0.02) = 0.001% QD2 LEU 7 - HN ASP- 104 28.61 +/- 7.86 0.129% * 0.1360% (0.10 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 25.03 +/- 6.13 0.024% * 0.5743% (0.42 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 104 23.46 +/- 6.16 0.036% * 0.3007% (0.22 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 104 25.08 +/- 4.66 0.012% * 0.4992% (0.36 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 104 25.05 +/- 6.52 0.020% * 0.2721% (0.20 0.02 0.02) = 0.000% QD2 LEU 61 - HN ASP- 104 27.62 +/- 5.24 0.007% * 0.7648% (0.56 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 104 24.45 +/- 5.00 0.020% * 0.2451% (0.18 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 104 25.92 +/- 6.65 0.020% * 0.1963% (0.14 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 104 33.46 +/- 6.77 0.005% * 0.6738% (0.49 0.02 0.02) = 0.000% QD2 LEU 28 - HN ASP- 104 25.82 +/- 4.31 0.010% * 0.1745% (0.13 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 110 47.52 +/-10.14 0.008% * 0.0394% (0.03 0.02 0.02) = 0.000% QD2 LEU 61 - HN ARG+ 110 39.34 +/- 8.39 0.005% * 0.0447% (0.03 0.02 0.02) = 0.000% QG2 ILE 79 - HN ARG+ 110 38.15 +/- 8.77 0.005% * 0.0312% (0.02 0.02 0.02) = 0.000% QD2 LEU 28 - HN ARG+ 110 37.81 +/- 7.30 0.014% * 0.0102% (0.01 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 37.01 +/- 8.67 0.003% * 0.0335% (0.02 0.02 0.02) = 0.000% QD2 LEU 7 - HN ARG+ 110 40.16 +/-10.38 0.009% * 0.0079% (0.01 0.02 0.02) = 0.000% QG2 VAL 84 - HN ARG+ 110 37.07 +/- 7.08 0.002% * 0.0292% (0.02 0.02 0.02) = 0.000% QG2 VAL 39 - HN ARG+ 110 35.40 +/- 8.29 0.003% * 0.0176% (0.01 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 110 36.93 +/- 9.03 0.003% * 0.0159% (0.01 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 110 37.65 +/- 9.21 0.003% * 0.0115% (0.01 0.02 0.02) = 0.000% QG1 VAL 84 - HN ARG+ 110 36.51 +/- 6.91 0.002% * 0.0143% (0.01 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 8 structures by 0.76 A, kept. Peak 1505 (5.23, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 6.93, residual support = 173.0: O HA LEU 50 - HN LEU 50 2.92 +/- 0.01 99.740% * 99.6938% (0.75 10.0 6.93 173.04) = 100.000% kept HA ALA 81 - HN LEU 50 7.99 +/- 0.46 0.254% * 0.0730% (0.55 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN LEU 50 15.86 +/- 0.49 0.004% * 0.0414% (0.31 1.0 0.02 0.02) = 0.000% HA LEU 50 - HN ASP- 104 34.12 +/- 8.77 0.001% * 0.0844% (0.64 1.0 0.02 0.02) = 0.000% HA ALA 81 - HN ASP- 104 30.50 +/- 6.54 0.000% * 0.0618% (0.47 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN ASP- 104 32.30 +/- 7.42 0.000% * 0.0350% (0.26 1.0 0.02 0.02) = 0.000% HA LEU 50 - HN ARG+ 110 48.01 +/-12.48 0.000% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 81 - HN ARG+ 110 44.84 +/-10.07 0.000% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN ARG+ 110 46.01 +/-10.52 0.000% * 0.0020% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.85, 8.38, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.627, support = 7.55, residual support = 168.9: O HB2 LEU 50 - HN LEU 50 2.96 +/- 0.30 62.962% * 85.9779% (0.64 10.0 7.69 173.04) = 97.297% kept QB GLU- 60 - HN LEU 50 4.40 +/- 1.83 29.670% * 2.5499% (0.23 1.0 1.61 0.02) = 1.360% kept HB2 LYS+ 58 - HN LEU 50 5.27 +/- 0.89 7.164% * 10.4286% (0.43 1.0 3.58 36.22) = 1.343% kept HB VAL 82 - HN LEU 50 10.37 +/- 1.02 0.056% * 0.0950% (0.70 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN LEU 50 9.99 +/- 0.96 0.055% * 0.0950% (0.70 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 50 13.07 +/- 2.08 0.016% * 0.0923% (0.68 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LEU 50 12.63 +/- 0.98 0.013% * 0.0747% (0.55 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 104 33.12 +/-11.69 0.006% * 0.0781% (0.58 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN LEU 50 12.40 +/- 1.00 0.014% * 0.0318% (0.23 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN LEU 50 12.90 +/- 0.72 0.011% * 0.0318% (0.23 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN LEU 50 12.31 +/- 0.67 0.015% * 0.0180% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 50 14.90 +/- 0.51 0.005% * 0.0286% (0.21 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 104 36.61 +/- 8.80 0.002% * 0.0493% (0.36 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 104 34.44 +/- 8.10 0.001% * 0.0728% (0.54 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 104 30.92 +/- 7.36 0.000% * 0.0804% (0.59 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 104 26.10 +/- 4.56 0.000% * 0.0804% (0.59 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 104 29.88 +/- 5.68 0.000% * 0.0269% (0.20 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASP- 104 29.03 +/- 5.35 0.000% * 0.0633% (0.47 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN ASP- 104 29.09 +/- 5.96 0.000% * 0.0269% (0.20 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN ASP- 104 29.89 +/- 6.15 0.000% * 0.0269% (0.20 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 104 35.98 +/- 8.25 0.000% * 0.0242% (0.18 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ARG+ 110 41.99 +/- 9.89 0.003% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 110 50.14 +/-13.05 0.001% * 0.0029% (0.02 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN ASP- 104 28.84 +/- 5.39 0.000% * 0.0153% (0.11 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 110 48.39 +/-12.00 0.000% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ARG+ 110 49.42 +/-11.61 0.001% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 110 39.17 +/- 7.43 0.000% * 0.0047% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 110 44.95 +/-10.98 0.000% * 0.0047% (0.03 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 110 47.11 +/-14.05 0.000% * 0.0046% (0.03 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 110 43.59 +/- 8.18 0.000% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 110 43.37 +/- 9.34 0.000% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 110 44.13 +/- 9.50 0.000% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 110 43.45 +/- 8.44 0.000% * 0.0009% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1507 (0.14, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.461, support = 7.34, residual support = 15.2: QD2 LEU 57 - HN LEU 50 2.41 +/- 0.58 100.000% * 99.7564% (0.46 7.34 15.19) = 100.000% kept QD2 LEU 57 - HN ASP- 104 28.69 +/- 6.19 0.000% * 0.2301% (0.39 0.02 0.02) = 0.000% QD2 LEU 57 - HN ARG+ 110 40.17 +/- 9.82 0.000% * 0.0134% (0.02 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.60, 8.38, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.571, support = 7.2, residual support = 61.9: HB3 GLN 49 - HN LEU 50 4.01 +/- 0.54 48.354% * 54.8330% (0.68 7.13 71.73) = 73.620% kept HB3 LYS+ 58 - HN LEU 50 4.32 +/- 0.64 35.145% * 22.9555% (0.25 8.13 36.22) = 22.401% kept HB2 LEU 57 - HN LEU 50 5.67 +/- 0.51 6.781% * 11.6705% (0.37 2.80 15.19) = 2.197% kept QD LYS+ 58 - HN LEU 50 5.72 +/- 0.63 7.152% * 8.9430% (0.23 3.38 36.22) = 1.776% kept HG2 ARG+ 47 - HN LEU 50 7.82 +/- 1.37 1.616% * 0.0585% (0.26 0.02 0.02) = 0.003% QD LYS+ 66 - HN LEU 50 11.08 +/- 1.58 0.368% * 0.1582% (0.70 0.02 0.02) = 0.002% HB VAL 73 - HN LEU 50 8.87 +/- 0.76 0.508% * 0.0643% (0.29 0.02 7.75) = 0.001% HD3 LYS+ 33 - HN LEU 50 17.36 +/- 2.10 0.010% * 0.0585% (0.26 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 104 28.05 +/- 6.70 0.003% * 0.1448% (0.64 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 50 21.56 +/- 0.78 0.002% * 0.1710% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN LEU 50 18.25 +/- 0.92 0.005% * 0.0382% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LEU 50 17.72 +/- 0.79 0.006% * 0.0300% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 50 18.08 +/- 0.93 0.006% * 0.0300% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 36.19 +/- 8.99 0.003% * 0.0478% (0.21 0.02 0.02) = 0.000% QD LYS+ 58 - HN ASP- 104 33.94 +/- 7.68 0.003% * 0.0448% (0.20 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 104 33.11 +/- 7.76 0.001% * 0.1301% (0.58 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 104 27.61 +/- 6.83 0.002% * 0.0495% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - HN ASP- 104 30.95 +/- 6.32 0.000% * 0.1339% (0.59 0.02 0.02) = 0.000% HB VAL 73 - HN ASP- 104 34.09 +/- 7.90 0.001% * 0.0545% (0.24 0.02 0.02) = 0.000% QB ARG+ 115 - HN ARG+ 110 15.35 +/- 0.49 0.015% * 0.0035% (0.02 0.02 0.02) = 0.000% HB2 LEU 57 - HN ASP- 104 36.67 +/- 7.71 0.000% * 0.0706% (0.31 0.02 0.02) = 0.000% QD LYS+ 58 - HN ARG+ 110 45.74 +/-12.06 0.012% * 0.0026% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ASP- 104 29.06 +/- 6.39 0.001% * 0.0323% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 104 29.23 +/- 6.03 0.001% * 0.0254% (0.11 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 104 31.75 +/- 5.26 0.000% * 0.0495% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ASP- 104 29.75 +/- 6.20 0.001% * 0.0254% (0.11 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 104 30.36 +/- 1.89 0.000% * 0.0596% (0.26 0.02 0.02) = 0.000% QD LYS+ 66 - HN ARG+ 110 43.32 +/- 9.34 0.002% * 0.0078% (0.03 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 50 55.10 +/-12.19 0.000% * 0.0705% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 49.75 +/-13.14 0.001% * 0.0028% (0.01 0.02 0.02) = 0.000% HB3 LEU 37 - HN ARG+ 110 41.83 +/- 9.54 0.000% * 0.0085% (0.04 0.02 0.02) = 0.000% HB2 LEU 57 - HN ARG+ 110 50.04 +/-12.51 0.001% * 0.0041% (0.02 0.02 0.02) = 0.000% HB3 GLN 49 - HN ARG+ 110 47.10 +/-11.86 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 110 48.01 +/-11.43 0.000% * 0.0032% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ARG+ 110 45.83 +/- 9.41 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 110 43.08 +/- 8.90 0.000% * 0.0019% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ARG+ 110 42.35 +/- 8.61 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ARG+ 110 43.34 +/- 8.77 0.000% * 0.0015% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 110 43.75 +/- 9.10 0.000% * 0.0015% (0.01 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1509 (2.23, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.516, support = 6.35, residual support = 71.7: HG2 GLN 49 - HN LEU 50 4.20 +/- 1.10 39.146% * 82.5723% (0.64 6.14 71.73) = 77.484% kept HB2 GLN 49 - HN LEU 50 3.70 +/- 0.53 60.722% * 15.4682% (0.10 7.10 71.73) = 22.515% kept HG2 MET 46 - HN LEU 50 10.81 +/- 1.25 0.105% * 0.2973% (0.70 0.02 0.02) = 0.001% QG GLU- 94 - HN LEU 50 18.35 +/- 4.17 0.012% * 0.3214% (0.76 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 50 18.70 +/- 0.54 0.004% * 0.1954% (0.46 0.02 0.02) = 0.000% QG GLU- 94 - HN ASP- 104 22.62 +/- 3.05 0.002% * 0.2720% (0.64 0.02 0.02) = 0.000% HG2 MET 46 - HN ASP- 104 29.31 +/- 6.33 0.001% * 0.2517% (0.59 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 50 19.19 +/- 0.65 0.003% * 0.0717% (0.17 0.02 0.02) = 0.000% HG2 GLN 49 - HN ASP- 104 33.11 +/- 7.16 0.001% * 0.2277% (0.54 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 104 27.26 +/- 6.27 0.002% * 0.0607% (0.14 0.02 0.02) = 0.000% HB2 GLN 49 - HN ASP- 104 33.38 +/- 7.76 0.001% * 0.0369% (0.09 0.02 0.02) = 0.000% HG2 PRO 23 - HN ASP- 104 33.08 +/- 7.71 0.000% * 0.1654% (0.39 0.02 0.02) = 0.000% HG2 GLN 49 - HN ARG+ 110 47.09 +/-11.36 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% QG GLU- 94 - HN ARG+ 110 36.84 +/- 5.00 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% HG2 MET 46 - HN ARG+ 110 43.77 +/- 9.56 0.000% * 0.0147% (0.03 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 110 46.52 +/-10.57 0.000% * 0.0097% (0.02 0.02 0.02) = 0.000% HB2 GLN 49 - HN ARG+ 110 47.29 +/-11.77 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ARG+ 110 41.70 +/- 8.49 0.000% * 0.0035% (0.01 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1510 (6.91, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.66, support = 4.88, residual support = 19.0: HN GLY 59 - HN LEU 50 2.79 +/- 0.87 99.949% * 98.8181% (0.66 4.88 19.00) = 100.000% kept HD22 ASN 88 - HN LEU 50 15.94 +/- 2.29 0.011% * 0.3393% (0.55 0.02 0.02) = 0.000% QD TYR 22 - HN LEU 50 12.21 +/- 0.51 0.039% * 0.0925% (0.15 0.02 0.02) = 0.000% HD22 ASN 88 - HN ASP- 104 28.50 +/- 7.89 0.001% * 0.2873% (0.47 0.02 0.02) = 0.000% QD TYR 22 - HN ASP- 104 27.75 +/- 6.13 0.000% * 0.0783% (0.13 0.02 0.02) = 0.000% HN GLY 59 - HN ASP- 104 35.27 +/- 7.75 0.000% * 0.3431% (0.56 0.02 0.02) = 0.000% HD22 ASN 88 - HN ARG+ 110 43.14 +/-10.00 0.000% * 0.0168% (0.03 0.02 0.02) = 0.000% HN GLY 59 - HN ARG+ 110 49.07 +/-12.05 0.000% * 0.0200% (0.03 0.02 0.02) = 0.000% QD TYR 22 - HN ARG+ 110 40.26 +/- 8.94 0.000% * 0.0046% (0.01 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1511 (4.42, 8.38, 122.86 ppm): 27 chemical-shift based assignments, quality = 0.609, support = 1.44, residual support = 3.28: O HA SER 103 - HN ASP- 104 2.34 +/- 0.07 95.127% * 83.4042% (0.61 10.0 1.43 3.14) = 99.116% kept HA1 GLY 59 - HN LEU 50 4.95 +/- 1.15 4.675% * 15.1396% (0.61 1.0 2.59 19.00) = 0.884% kept HA GLN 56 - HN LEU 50 7.91 +/- 0.86 0.081% * 0.1114% (0.58 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN LEU 50 8.64 +/- 0.29 0.040% * 0.0364% (0.19 1.0 0.02 31.58) = 0.000% HA TYR 107 - HN ASP- 104 11.13 +/- 0.58 0.009% * 0.1139% (0.59 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 104 36.15 +/-11.32 0.011% * 0.0308% (0.16 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 110 8.70 +/- 0.33 0.037% * 0.0067% (0.03 1.0 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 110 10.32 +/- 0.58 0.015% * 0.0071% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN LEU 50 13.44 +/- 0.67 0.003% * 0.0364% (0.19 1.0 0.02 0.02) = 0.000% HB THR 42 - HN LEU 50 19.26 +/- 0.81 0.000% * 0.1445% (0.75 1.0 0.02 0.02) = 0.000% HB THR 42 - HN ASP- 104 26.99 +/- 6.46 0.000% * 0.1223% (0.64 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN LEU 50 16.55 +/- 0.71 0.001% * 0.0289% (0.15 1.0 0.02 0.02) = 0.000% HA SER 103 - HN LEU 50 32.67 +/- 7.26 0.000% * 0.1379% (0.72 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 104 38.42 +/- 9.62 0.000% * 0.0943% (0.49 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 104 35.22 +/- 7.38 0.000% * 0.0988% (0.52 1.0 0.02 0.02) = 0.000% HA SER 113 - HN ASP- 104 27.94 +/- 1.68 0.000% * 0.1223% (0.64 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 50 41.97 +/- 9.99 0.000% * 0.1346% (0.70 1.0 0.02 0.02) = 0.000% HA SER 113 - HN LEU 50 56.12 +/-13.18 0.000% * 0.1445% (0.75 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN ASP- 104 28.81 +/- 6.30 0.000% * 0.0244% (0.13 1.0 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 110 20.81 +/- 1.00 0.000% * 0.0068% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 104 36.71 +/- 7.80 0.000% * 0.0308% (0.16 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 110 50.05 +/-11.73 0.000% * 0.0018% (0.01 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ARG+ 110 51.29 +/-14.40 0.000% * 0.0055% (0.03 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ARG+ 110 49.22 +/-11.52 0.000% * 0.0058% (0.03 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN ARG+ 110 49.85 +/-14.19 0.000% * 0.0018% (0.01 1.0 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 110 41.65 +/- 7.93 0.000% * 0.0071% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 110 43.25 +/- 8.39 0.000% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1512 (2.65, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.567, support = 0.269, residual support = 0.18: QB ASP- 105 - HN ASP- 104 4.30 +/- 0.86 77.874% * 43.2531% (0.62 0.24 0.21) = 86.462% kept QB MET 102 - HN ASP- 104 5.80 +/- 0.33 17.191% * 30.5759% (0.22 0.47 0.02) = 13.493% kept QB ASP- 112 - HN ARG+ 110 7.45 +/- 0.68 4.397% * 0.2202% (0.04 0.02 0.02) = 0.025% HE3 LYS+ 32 - HN LEU 50 12.52 +/- 1.11 0.174% * 1.6757% (0.29 0.02 0.02) = 0.007% HB2 ASP- 75 - HN LEU 50 15.01 +/- 0.45 0.051% * 3.0670% (0.52 0.02 0.02) = 0.004% HB3 ASP- 70 - HN LEU 50 14.14 +/- 0.73 0.073% * 1.3781% (0.23 0.02 0.02) = 0.003% HB2 ASP- 75 - HN ASP- 104 37.33 +/-11.47 0.037% * 2.5961% (0.44 0.02 0.02) = 0.002% QB ASP- 112 - HN LEU 50 47.87 +/-11.74 0.008% * 4.4550% (0.76 0.02 0.02) = 0.001% QB ASP- 105 - HN ARG+ 110 13.02 +/- 0.81 0.143% * 0.2130% (0.04 0.02 0.02) = 0.001% QB ASP- 105 - HN LEU 50 32.83 +/- 7.60 0.006% * 4.3089% (0.73 0.02 0.02) = 0.001% QB MET 102 - HN LEU 50 27.27 +/- 5.23 0.013% * 1.5230% (0.26 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 104 22.83 +/- 1.39 0.005% * 3.7711% (0.64 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 104 28.83 +/- 5.10 0.002% * 1.4185% (0.24 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 104 35.66 +/- 7.67 0.002% * 1.1665% (0.20 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ARG+ 110 49.12 +/-11.11 0.014% * 0.0681% (0.01 0.02 0.02) = 0.000% QB MET 102 - HN ARG+ 110 21.16 +/- 1.31 0.008% * 0.0753% (0.01 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ARG+ 110 50.68 +/-14.17 0.001% * 0.1516% (0.03 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ARG+ 110 43.45 +/- 7.88 0.000% * 0.0828% (0.01 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.05 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1514 (2.02, 8.38, 122.86 ppm): 42 chemical-shift based assignments, quality = 0.439, support = 6.35, residual support = 67.2: HG3 GLN 49 - HN LEU 50 4.29 +/- 0.70 61.703% * 65.7782% (0.43 6.73 71.73) = 93.581% kept HG3 GLU- 60 - HN LEU 50 6.77 +/- 1.78 16.538% * 10.3534% (0.66 0.69 0.02) = 3.948% kept QG MET 102 - HN ASP- 104 5.31 +/- 0.45 18.450% * 3.7369% (0.22 0.75 0.02) = 1.590% kept HB ILE 79 - HN LEU 50 7.30 +/- 0.30 2.556% * 14.9089% (0.76 0.87 9.28) = 0.879% kept HG3 MET 46 - HN LEU 50 11.48 +/- 1.02 0.192% * 0.2371% (0.52 0.02 0.02) = 0.001% QB LYS+ 99 - HN ASP- 104 12.91 +/- 1.40 0.098% * 0.2916% (0.64 0.02 0.02) = 0.001% QB MET 18 - HN LEU 50 13.71 +/- 0.70 0.059% * 0.3266% (0.72 0.02 0.02) = 0.000% HB ILE 9 - HN LEU 50 13.03 +/- 1.42 0.115% * 0.1548% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LEU 50 15.70 +/- 0.54 0.026% * 0.2094% (0.46 0.02 0.02) = 0.000% QG MET 96 - HN ASP- 104 18.49 +/- 1.99 0.012% * 0.2233% (0.49 0.02 0.02) = 0.000% HB VAL 97 - HN ASP- 104 19.22 +/- 2.20 0.011% * 0.2441% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LEU 50 15.36 +/- 1.12 0.031% * 0.0769% (0.17 0.02 0.02) = 0.000% QB LYS+ 99 - HN LEU 50 22.43 +/- 4.62 0.007% * 0.3444% (0.76 0.02 0.02) = 0.000% HB3 MET 26 - HN LEU 50 14.63 +/- 1.17 0.043% * 0.0533% (0.12 0.02 0.02) = 0.000% HB ILE 79 - HN ASP- 104 32.00 +/- 8.19 0.007% * 0.2916% (0.64 0.02 0.02) = 0.000% QG MET 96 - HN LEU 50 20.34 +/- 3.20 0.007% * 0.2638% (0.58 0.02 0.02) = 0.000% HB VAL 114 - HN ARG+ 110 13.44 +/- 1.61 0.100% * 0.0167% (0.04 0.02 0.02) = 0.000% HB VAL 97 - HN LEU 50 22.39 +/- 4.28 0.005% * 0.2883% (0.64 0.02 0.02) = 0.000% QB MET 18 - HN ASP- 104 27.46 +/- 7.97 0.005% * 0.2764% (0.61 0.02 0.02) = 0.000% QG MET 102 - HN LEU 50 27.94 +/- 5.47 0.004% * 0.1178% (0.26 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 104 29.18 +/- 5.95 0.002% * 0.2007% (0.44 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 104 30.16 +/- 8.22 0.002% * 0.1310% (0.29 0.02 0.02) = 0.000% HG3 GLN 49 - HN ASP- 104 33.36 +/- 7.18 0.002% * 0.1654% (0.36 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ASP- 104 33.82 +/-10.68 0.003% * 0.0651% (0.14 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ASP- 104 32.90 +/- 5.89 0.001% * 0.2535% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ASP- 104 29.49 +/- 5.81 0.001% * 0.1772% (0.39 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 104 30.63 +/- 1.92 0.001% * 0.2864% (0.63 0.02 0.02) = 0.000% HB VAL 114 - HN LEU 50 58.74 +/-13.10 0.000% * 0.3384% (0.75 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ARG+ 110 46.65 +/-10.44 0.005% * 0.0148% (0.03 0.02 0.02) = 0.000% HB3 MET 26 - HN ASP- 104 31.21 +/- 6.61 0.001% * 0.0451% (0.10 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 110 20.37 +/- 1.49 0.007% * 0.0058% (0.01 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 110 28.51 +/- 1.88 0.001% * 0.0170% (0.04 0.02 0.02) = 0.000% HB ILE 79 - HN ARG+ 110 46.23 +/-11.36 0.001% * 0.0170% (0.04 0.02 0.02) = 0.000% QB MET 18 - HN ARG+ 110 39.76 +/-10.63 0.001% * 0.0161% (0.04 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 110 47.40 +/-11.21 0.001% * 0.0097% (0.02 0.02 0.02) = 0.000% QG MET 96 - HN ARG+ 110 33.43 +/- 3.00 0.000% * 0.0130% (0.03 0.02 0.02) = 0.000% HB VAL 97 - HN ARG+ 110 36.17 +/- 3.67 0.000% * 0.0143% (0.03 0.02 0.02) = 0.000% HG3 MET 46 - HN ARG+ 110 43.64 +/- 9.26 0.000% * 0.0117% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ARG+ 110 43.67 +/- 8.87 0.000% * 0.0104% (0.02 0.02 0.02) = 0.000% HB ILE 9 - HN ARG+ 110 44.29 +/-11.25 0.000% * 0.0077% (0.02 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 110 45.25 +/- 9.56 0.000% * 0.0026% (0.01 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 110 47.42 +/-13.20 0.000% * 0.0038% (0.01 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1515 (3.83, 8.38, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.442, support = 1.73, residual support = 3.14: QB SER 103 - HN ASP- 104 3.25 +/- 0.33 99.745% * 87.8906% (0.44 1.73 3.14) = 99.999% kept HA1 GLY 64 - HN LEU 50 13.84 +/- 1.27 0.023% * 1.5168% (0.66 0.02 0.02) = 0.000% HA LEU 31 - HN LEU 50 13.82 +/- 0.67 0.021% * 1.4002% (0.61 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 50 14.64 +/- 2.16 0.021% * 1.0606% (0.46 0.02 0.02) = 0.000% QB SER 113 - HN ARG+ 110 10.06 +/- 0.72 0.174% * 0.0863% (0.04 0.02 0.02) = 0.000% HD2 PRO 17 - HN ASP- 104 32.87 +/-11.98 0.005% * 0.8978% (0.39 0.02 0.02) = 0.000% QB SER 103 - HN LEU 50 29.42 +/- 6.47 0.003% * 1.2011% (0.52 0.02 0.02) = 0.000% QB SER 113 - HN LEU 50 50.67 +/-11.96 0.001% * 1.7447% (0.76 0.02 0.02) = 0.000% QB SER 113 - HN ASP- 104 25.61 +/- 1.85 0.001% * 1.4769% (0.64 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 104 30.03 +/- 5.87 0.000% * 1.1852% (0.52 0.02 0.02) = 0.000% HA1 GLY 64 - HN ASP- 104 30.96 +/- 6.63 0.000% * 1.2839% (0.56 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 110 18.54 +/- 0.85 0.003% * 0.0594% (0.03 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 110 45.36 +/- 8.42 0.000% * 0.0750% (0.03 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 110 44.32 +/- 8.98 0.000% * 0.0692% (0.03 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 110 46.69 +/-14.38 0.000% * 0.0524% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1516 (7.33, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.207, support = 5.19, residual support = 165.8: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 99.546% * 99.3149% (0.21 10.0 5.19 165.81) = 99.999% kept HN THR 14 - HD21 ASN 12 4.88 +/- 1.04 0.437% * 0.1368% (0.29 1.0 0.02 14.33) = 0.001% HN THR 41 - HD21 ASN 12 9.95 +/- 1.97 0.013% * 0.2410% (0.50 1.0 0.02 0.02) = 0.000% HN VAL 38 - HD21 ASN 12 12.12 +/- 1.92 0.002% * 0.2167% (0.45 1.0 0.02 0.02) = 0.000% QE PHE 16 - HD21 ASN 12 11.11 +/- 1.75 0.003% * 0.0907% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1517 (2.82, 7.95, 114.64 ppm): 1 chemical-shift based assignment, quality = 0.465, support = 5.29, residual support = 165.8: O HB3 ASN 12 - HD21 ASN 12 2.68 +/- 0.55 100.000% *100.0000% (0.46 10.0 5.29 165.81) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1518 (0.68, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.229, support = 7.66, residual support = 55.5: QG1 VAL 82 - HD21 ASN 12 4.36 +/- 0.95 44.753% * 74.4317% (0.27 8.52 62.08) = 71.340% kept QG2 THR 10 - HD21 ASN 12 4.21 +/- 0.92 53.163% * 25.1691% (0.14 5.53 38.97) = 28.657% kept QD1 ILE 48 - HD21 ASN 12 8.13 +/- 1.30 1.712% * 0.0740% (0.11 0.02 0.02) = 0.003% QD1 LEU 31 - HD21 ASN 12 11.58 +/- 1.62 0.111% * 0.1133% (0.17 0.02 0.02) = 0.000% QD1 ILE 79 - HD21 ASN 12 11.43 +/- 1.37 0.127% * 0.0513% (0.08 0.02 0.02) = 0.000% QD1 LEU 57 - HD21 ASN 12 12.05 +/- 2.03 0.097% * 0.0513% (0.08 0.02 0.02) = 0.000% QG2 VAL 73 - HD21 ASN 12 14.21 +/- 1.40 0.033% * 0.0582% (0.09 0.02 0.02) = 0.000% QG2 VAL 4 - HD21 ASN 12 20.85 +/- 1.48 0.003% * 0.0513% (0.08 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.04 A, kept. Peak 1519 (3.09, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 5.29, residual support = 165.8: O HB2 ASN 12 - HD21 ASN 12 3.49 +/- 0.37 99.206% * 99.8133% (0.42 10.0 5.29 165.81) = 99.999% kept HD2 ARG+ 47 - HD21 ASN 12 9.08 +/- 1.32 0.582% * 0.0725% (0.31 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD21 ASN 12 13.05 +/- 2.99 0.204% * 0.0773% (0.33 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HD21 ASN 12 18.69 +/- 2.14 0.008% * 0.0369% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.01 A, kept. Peak 1520 (7.95, 7.95, 114.64 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.14) kept Peak 1521 (2.19, 7.95, 114.64 ppm): 12 chemical-shift based assignments, quality = 0.49, support = 1.37, residual support = 4.95: QG GLU- 89 - HD21 ASN 12 8.53 +/- 3.40 59.027% * 72.4305% (0.50 1.42 5.20) = 95.171% kept HB2 GLU- 36 - HD21 ASN 12 11.63 +/- 1.95 12.912% * 11.0923% (0.23 0.48 0.02) = 3.188% kept HG3 GLU- 36 - HD21 ASN 12 12.94 +/- 1.90 6.765% * 9.1762% (0.31 0.30 0.02) = 1.382% kept QG GLU- 98 - HD21 ASN 12 19.01 +/- 5.04 5.622% * 0.8556% (0.42 0.02 0.02) = 0.107% HB ILE 48 - HD21 ASN 12 11.77 +/- 1.38 11.604% * 0.2554% (0.13 0.02 0.02) = 0.066% HG3 GLU- 19 - HD21 ASN 12 16.52 +/- 1.83 1.198% * 0.9886% (0.49 0.02 0.02) = 0.026% QG GLU- 101 - HD21 ASN 12 22.55 +/- 7.03 1.020% * 0.9187% (0.45 0.02 0.02) = 0.021% HG LEU 68 - HD21 ASN 12 18.16 +/- 1.99 0.744% * 1.0221% (0.50 0.02 0.02) = 0.017% HB2 LEU 68 - HD21 ASN 12 19.33 +/- 1.81 0.522% * 0.9886% (0.49 0.02 0.02) = 0.011% HB2 MET 26 - HD21 ASN 12 20.13 +/- 1.98 0.351% * 1.0221% (0.50 0.02 0.02) = 0.008% HG2 GLU- 3 - HD21 ASN 12 26.93 +/- 1.59 0.064% * 1.0221% (0.50 0.02 0.02) = 0.001% HG2 PRO 23 - HD21 ASN 12 22.76 +/- 1.92 0.170% * 0.2281% (0.11 0.02 0.02) = 0.001% Distance limit 5.14 A violated in 14 structures by 2.50 A, kept. Peak 1522 (4.81, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.207, support = 5.03, residual support = 165.8: HA ASN 12 - HD21 ASN 12 3.86 +/- 0.79 99.740% * 99.1397% (0.21 5.03 165.81) = 99.998% kept HA GLN 49 - HD21 ASN 12 11.73 +/- 1.27 0.260% * 0.8603% (0.45 0.02 0.02) = 0.002% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1523 (7.19, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 0.02: QD PHE 91 - HD21 ASN 12 11.02 +/- 2.57 99.977% * 38.0718% (0.38 0.02 0.02) = 99.982% kept HD1 TRP 117 - HD21 ASN 12 61.84 +/-15.00 0.011% * 48.0771% (0.49 0.02 0.02) = 0.014% HH2 TRP 117 - HD21 ASN 12 62.99 +/-17.55 0.012% * 13.8511% (0.14 0.02 0.02) = 0.004% Distance limit 4.91 A violated in 20 structures by 6.11 A, eliminated. Peak unassigned. Peak 1524 (6.91, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 2.81, residual support = 12.7: HD22 ASN 88 - HD21 ASN 12 8.30 +/- 3.96 80.422% * 98.9754% (0.42 2.82 12.67) = 99.921% kept HN GLY 59 - HD21 ASN 12 15.57 +/- 1.92 4.959% * 0.6432% (0.38 0.02 0.02) = 0.040% QD TYR 22 - HD21 ASN 12 14.59 +/- 1.62 11.101% * 0.2340% (0.14 0.02 0.02) = 0.033% QD TYR 77 - HD21 ASN 12 16.98 +/- 1.21 3.518% * 0.1474% (0.09 0.02 0.02) = 0.007% Distance limit 5.39 A violated in 12 structures by 3.31 A, kept. Peak 1525 (8.35, 7.95, 114.64 ppm): 10 chemical-shift based assignments, quality = 0.393, support = 5.65, residual support = 41.8: HN ASP- 83 - HD21 ASN 12 3.21 +/- 1.21 72.900% * 24.6692% (0.31 4.69 34.67) = 54.553% kept HN THR 11 - HD21 ASN 12 4.51 +/- 1.24 24.481% * 59.6168% (0.50 6.94 51.35) = 44.273% kept HN ASN 88 - HD21 ASN 12 7.90 +/- 2.11 2.574% * 15.0270% (0.46 1.88 12.67) = 1.173% kept HN GLU- 101 - HD21 ASN 12 24.75 +/- 6.45 0.035% * 0.1052% (0.31 0.02 0.02) = 0.000% HN GLN 56 - HD21 ASN 12 18.53 +/- 1.59 0.007% * 0.0304% (0.09 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 12 30.37 +/- 8.07 0.001% * 0.0982% (0.29 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 12 26.79 +/- 1.65 0.001% * 0.1448% (0.42 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 12 32.98 +/- 8.40 0.000% * 0.1601% (0.46 0.02 0.02) = 0.000% HN VAL 4 - HD21 ASN 12 25.23 +/- 1.62 0.001% * 0.0432% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 49.24 +/-12.34 0.000% * 0.1052% (0.31 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1526 (2.45, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 3.9, residual support = 34.7: HB3 ASP- 83 - HD21 ASN 12 4.96 +/- 1.01 91.144% * 99.2418% (0.46 3.90 34.67) = 99.985% kept QB ASP- 15 - HD21 ASN 12 9.36 +/- 1.36 7.518% * 0.1228% (0.11 0.02 0.02) = 0.010% HB3 ASP- 90 - HD21 ASN 12 12.40 +/- 3.29 1.278% * 0.3122% (0.29 0.02 0.02) = 0.004% HB3 ASP- 54 - HD21 ASN 12 23.06 +/- 2.04 0.021% * 0.2267% (0.21 0.02 0.02) = 0.000% HG3 MET 26 - HD21 ASN 12 19.49 +/- 2.23 0.039% * 0.0966% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.22 A, kept. Peak 1527 (7.09, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.191, support = 0.02, residual support = 0.02: HD22 ASN 29 - HD21 ASN 12 18.78 +/- 1.90 92.129% * 22.9898% (0.13 0.02 0.02) = 77.750% kept QD TYR 107 - HD21 ASN 12 34.71 +/- 9.15 7.871% * 77.0102% (0.42 0.02 0.02) = 22.250% kept Distance limit 5.50 A violated in 20 structures by 13.00 A, eliminated. Peak unassigned. Peak 1528 (7.80, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.284, support = 0.02, residual support = 0.02: HN SER 45 - HD21 ASN 12 9.38 +/- 1.48 70.098% * 31.9717% (0.27 0.02 0.02) = 73.695% kept HN LEU 37 - HD21 ASN 12 13.15 +/- 1.90 9.651% * 54.4991% (0.45 0.02 0.02) = 17.295% kept HN GLU- 36 - HD21 ASN 12 11.65 +/- 1.90 20.251% * 13.5292% (0.11 0.02 0.02) = 9.009% kept Distance limit 4.96 A violated in 19 structures by 3.86 A, eliminated. Peak unassigned. Peak 1529 (3.92, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.205, support = 0.416, residual support = 0.0199: QA GLY 87 - HD21 ASN 12 7.83 +/- 2.29 37.428% * 35.6536% (0.10 0.64 0.02) = 50.974% kept QA GLY 86 - HD21 ASN 12 7.19 +/- 1.12 43.489% * 20.6684% (0.40 0.09 0.02) = 34.335% kept HA GLU- 36 - HD21 ASN 12 9.78 +/- 1.89 14.847% * 25.4369% (0.11 0.41 0.02) = 14.426% kept HA VAL 38 - HD21 ASN 12 12.92 +/- 1.96 2.214% * 1.4052% (0.13 0.02 0.02) = 0.119% HA LYS+ 33 - HD21 ASN 12 13.09 +/- 1.68 1.637% * 1.1152% (0.10 0.02 0.02) = 0.070% HD3 PRO 23 - HD21 ASN 12 20.03 +/- 1.90 0.134% * 5.5855% (0.50 0.02 0.02) = 0.029% HB3 SER 27 - HD21 ASN 12 19.35 +/- 2.00 0.162% * 4.5124% (0.40 0.02 0.02) = 0.028% HA2 GLY 76 - HD21 ASN 12 21.68 +/- 1.40 0.089% * 5.6228% (0.50 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 8 structures by 0.81 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1530 (7.95, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 5.19, residual support = 165.8: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 100.000% * 99.8205% (0.23 10.0 10.00 5.19 165.81) = 100.000% kept HN TRP 117 - HD22 ASN 12 61.33 +/-14.84 0.000% * 0.1795% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1531 (8.34, 7.33, 114.54 ppm): 11 chemical-shift based assignments, quality = 0.427, support = 3.87, residual support = 35.2: T HN ASP- 83 - HD22 ASN 12 3.65 +/- 1.45 74.783% * 79.7379% (0.43 10.00 3.81 34.67) = 95.306% kept HN THR 11 - HD22 ASN 12 5.39 +/- 1.32 18.878% * 13.8177% (0.27 1.00 5.66 51.35) = 4.169% kept HN ASN 88 - HD22 ASN 12 7.75 +/- 2.17 6.049% * 5.4112% (0.39 1.00 1.50 12.67) = 0.523% kept T HN VAL 39 - HD22 ASN 12 10.76 +/- 2.42 0.253% * 0.3019% (0.16 10.00 0.02 0.11) = 0.001% T HN LEU 28 - HD22 ASN 12 19.02 +/- 2.48 0.006% * 0.3607% (0.20 10.00 0.02 0.02) = 0.000% HN GLN 56 - HD22 ASN 12 18.74 +/- 2.03 0.020% * 0.0488% (0.27 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HD22 ASN 12 25.22 +/- 6.46 0.009% * 0.0797% (0.43 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 12 27.34 +/- 2.16 0.001% * 0.0776% (0.42 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 33.42 +/- 8.27 0.000% * 0.0721% (0.39 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HD22 ASN 12 30.83 +/- 7.96 0.001% * 0.0124% (0.07 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 49.59 +/-12.31 0.000% * 0.0797% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.02 A, kept. Peak 1532 (7.33, 7.33, 114.54 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.15) kept Peak 1533 (2.83, 7.33, 114.54 ppm): 1 chemical-shift based assignment, quality = 0.266, support = 4.23, residual support = 165.8: O HB3 ASN 12 - HD22 ASN 12 3.49 +/- 0.40 100.000% *100.0000% (0.27 10.0 4.23 165.81) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1534 (0.68, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 6.11, residual support = 55.7: QG1 VAL 82 - HD22 ASN 12 4.55 +/- 0.93 53.148% * 68.2195% (0.20 6.53 62.08) = 72.344% kept QG2 THR 10 - HD22 ASN 12 4.86 +/- 1.11 44.135% * 31.3963% (0.12 4.99 38.97) = 27.648% kept QD1 ILE 48 - HD22 ASN 12 8.53 +/- 1.73 2.442% * 0.1295% (0.12 0.02 0.02) = 0.006% QD1 LEU 31 - HD22 ASN 12 12.00 +/- 2.01 0.225% * 0.1915% (0.18 0.02 0.02) = 0.001% QG2 VAL 73 - HD22 ASN 12 14.63 +/- 1.71 0.050% * 0.0631% (0.06 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.02 A, kept. Peak 1535 (8.01, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.176, support = 0.0199, residual support = 0.0199: HN ASP- 44 - HD22 ASN 12 11.30 +/- 2.21 94.477% * 4.8908% (0.15 1.00 0.02 0.02) = 61.432% kept T HN ALA 65 - HD22 ASN 12 19.81 +/- 1.99 3.878% * 69.7909% (0.21 10.00 0.02 0.02) = 35.981% kept HN ALA 24 - HD22 ASN 12 23.73 +/- 2.31 1.405% * 11.4810% (0.35 1.00 0.02 0.02) = 2.145% kept HN LYS+ 109 - HD22 ASN 12 41.56 +/-10.64 0.240% * 13.8372% (0.42 1.00 0.02 0.02) = 0.442% Distance limit 3.25 A violated in 20 structures by 7.94 A, eliminated. Peak unassigned. Peak 1536 (2.20, 7.33, 114.54 ppm): 12 chemical-shift based assignments, quality = 0.36, support = 1.47, residual support = 4.98: QG GLU- 89 - HD22 ASN 12 8.28 +/- 3.30 57.542% * 73.7211% (0.37 1.52 5.20) = 95.786% kept HG3 GLU- 36 - HD22 ASN 12 13.36 +/- 2.48 7.053% * 12.6002% (0.39 0.24 0.02) = 2.007% kept HB2 GLU- 36 - HD22 ASN 12 12.05 +/- 2.51 12.884% * 6.7968% (0.09 0.59 0.02) = 1.977% kept HG2 GLN 49 - HD22 ASN 12 10.62 +/- 2.04 14.747% * 0.3234% (0.12 0.02 0.02) = 0.108% QG GLU- 98 - HD22 ASN 12 19.44 +/- 4.94 4.960% * 0.6119% (0.23 0.02 0.02) = 0.069% HG3 GLU- 19 - HD22 ASN 12 17.11 +/- 1.95 0.829% * 0.8445% (0.32 0.02 0.02) = 0.016% HG LEU 68 - HD22 ASN 12 18.65 +/- 2.57 0.541% * 0.9715% (0.37 0.02 0.02) = 0.012% QG GLU- 101 - HD22 ASN 12 23.01 +/- 6.95 0.635% * 0.7054% (0.27 0.02 0.02) = 0.010% HB2 LEU 68 - HD22 ASN 12 19.83 +/- 2.21 0.369% * 0.8445% (0.32 0.02 0.02) = 0.007% HB2 MET 26 - HD22 ASN 12 20.65 +/- 2.47 0.261% * 0.9715% (0.37 0.02 0.02) = 0.006% HG2 PRO 23 - HD22 ASN 12 23.31 +/- 2.43 0.130% * 0.5661% (0.21 0.02 0.02) = 0.002% HG2 GLU- 3 - HD22 ASN 12 27.44 +/- 2.19 0.048% * 1.0431% (0.39 0.02 0.02) = 0.001% Distance limit 5.48 A violated in 14 structures by 2.07 A, kept. Peak 1537 (6.92, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 2.47, residual support = 12.7: HD22 ASN 88 - HD22 ASN 12 8.44 +/- 3.64 82.279% * 98.6947% (0.43 2.47 12.67) = 99.894% kept QD TYR 22 - HD22 ASN 12 15.14 +/- 2.03 10.551% * 0.5921% (0.32 0.02 0.02) = 0.077% QD TYR 77 - HD22 ASN 12 17.36 +/- 1.61 2.841% * 0.4616% (0.25 0.02 0.02) = 0.016% HN GLY 59 - HD22 ASN 12 15.86 +/- 2.34 4.328% * 0.2517% (0.14 0.02 0.02) = 0.013% Distance limit 5.04 A violated in 13 structures by 3.48 A, kept. Peak 1538 (2.44, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.351, support = 3.78, residual support = 34.7: HB3 ASP- 83 - HD22 ASN 12 4.97 +/- 1.61 99.925% * 99.5220% (0.35 3.78 34.67) = 100.000% kept HG3 MET 26 - HD22 ASN 12 19.97 +/- 2.66 0.075% * 0.4780% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.48 A, kept. Peak 1539 (4.28, 7.33, 114.54 ppm): 6 chemical-shift based assignments, quality = 0.41, support = 0.0199, residual support = 0.0199: HA LEU 35 - HD22 ASN 12 12.32 +/- 2.42 72.779% * 21.8957% (0.41 0.02 0.02) = 75.281% kept HB THR 62 - HD22 ASN 12 16.61 +/- 3.29 19.177% * 23.0952% (0.44 0.02 0.02) = 20.923% kept HA LEU 71 - HD22 ASN 12 20.72 +/- 2.45 3.955% * 9.5158% (0.18 0.02 0.02) = 1.778% kept HB2 SER 27 - HD22 ASN 12 20.60 +/- 2.54 3.611% * 9.5158% (0.18 0.02 0.02) = 1.623% kept HA LYS+ 109 - HD22 ASN 12 43.04 +/-10.85 0.292% * 15.8995% (0.30 0.02 0.02) = 0.219% HA THR 111 - HD22 ASN 12 47.92 +/-11.91 0.185% * 20.0780% (0.38 0.02 0.02) = 0.176% Distance limit 5.50 A violated in 19 structures by 6.07 A, eliminated. Peak unassigned. Peak 1540 (7.19, 7.33, 114.54 ppm): 3 chemical-shift based assignments, quality = 0.283, support = 0.02, residual support = 0.02: QD PHE 91 - HD22 ASN 12 10.91 +/- 2.51 99.982% * 35.1086% (0.28 0.02 0.02) = 99.983% kept HD1 TRP 117 - HD22 ASN 12 62.19 +/-14.93 0.010% * 54.1511% (0.44 0.02 0.02) = 0.015% HH2 TRP 117 - HD22 ASN 12 63.34 +/-17.43 0.008% * 10.7403% (0.09 0.02 0.02) = 0.003% Distance limit 4.75 A violated in 20 structures by 6.16 A, eliminated. Peak unassigned. Peak 1541 (3.08, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.437, support = 4.23, residual support = 165.8: O HB2 ASN 12 - HD22 ASN 12 3.93 +/- 0.44 98.665% * 99.7266% (0.44 10.0 4.23 165.81) = 99.999% kept HD2 ARG+ 47 - HD22 ASN 12 9.15 +/- 1.31 1.147% * 0.0896% (0.39 1.0 0.02 0.02) = 0.001% HB2 PHE 91 - HD22 ASN 12 13.03 +/- 2.93 0.165% * 0.0923% (0.40 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HD22 ASN 12 19.22 +/- 2.74 0.023% * 0.0606% (0.27 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD22 ASN 12 38.41 +/- 9.80 0.001% * 0.0308% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1542 (4.65, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.0958, support = 8.9, residual support = 54.7: O HA ARG+ 47 - HN ILE 48 2.28 +/- 0.08 92.333% * 52.5307% (0.08 10.0 9.10 56.11) = 97.403% kept HA PRO 17 - HN ILE 9 4.41 +/- 0.58 2.864% * 39.8625% (0.83 1.0 1.44 0.20) = 2.293% kept HA LEU 61 - HN ILE 48 5.43 +/- 1.35 3.040% * 4.9172% (0.07 1.0 2.08 30.62) = 0.300% HA MET 18 - HN ILE 9 4.53 +/- 0.49 1.738% * 0.1164% (0.17 1.0 0.02 37.98) = 0.004% HA ASP- 15 - HN ILE 9 11.43 +/- 0.81 0.006% * 0.4564% (0.68 1.0 0.02 0.02) = 0.000% HA ARG+ 47 - HN ILE 9 12.74 +/- 0.77 0.003% * 0.6629% (0.99 1.0 0.02 0.02) = 0.000% HA LEU 61 - HN ILE 9 15.19 +/- 1.21 0.001% * 0.5959% (0.89 1.0 0.02 0.02) = 0.000% HA SER 67 - HN ILE 9 15.84 +/- 1.35 0.001% * 0.5959% (0.89 1.0 0.02 0.02) = 0.000% HA THR 42 - HN ILE 9 14.14 +/- 0.86 0.002% * 0.1164% (0.17 1.0 0.02 0.02) = 0.000% HA SER 67 - HN ILE 48 12.94 +/- 1.23 0.004% * 0.0472% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 17 - HN ILE 48 13.41 +/- 1.35 0.003% * 0.0440% (0.07 1.0 0.02 0.02) = 0.000% HA THR 42 - HN ILE 48 12.64 +/- 0.85 0.003% * 0.0092% (0.01 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 16.77 +/- 1.63 0.001% * 0.0362% (0.05 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 16.02 +/- 0.96 0.001% * 0.0092% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1543 (6.92, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 5.98, residual support = 51.6: QD TYR 22 - HN LEU 7 3.96 +/- 0.38 98.547% * 98.9857% (0.59 5.98 51.58) = 99.996% kept QD TYR 77 - HN LEU 7 8.25 +/- 0.29 1.378% * 0.2445% (0.43 0.02 32.93) = 0.003% HN GLY 59 - HN LEU 7 13.64 +/- 1.00 0.066% * 0.2242% (0.40 0.02 0.02) = 0.000% HD22 ASN 88 - HN LEU 7 21.10 +/- 3.44 0.008% * 0.5455% (0.97 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1544 (8.52, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 8.23, residual support = 51.6: HN TYR 22 - HN LEU 7 3.75 +/- 0.30 99.658% * 99.5828% (0.55 8.23 51.58) = 100.000% kept HN LEU 68 - HN LEU 7 10.23 +/- 0.56 0.276% * 0.1189% (0.27 0.02 0.02) = 0.000% HN ASN 12 - HN LEU 7 15.10 +/- 0.51 0.028% * 0.1917% (0.43 0.02 0.02) = 0.000% HN GLU- 60 - HN LEU 7 14.53 +/- 1.47 0.038% * 0.1066% (0.24 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1545 (9.24, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.93, support = 7.21, residual support = 49.6: HN ASP- 6 - HN LEU 7 4.38 +/- 0.10 83.704% * 61.4037% (0.93 7.48 52.57) = 89.578% kept HN GLY 76 - HN LEU 7 5.87 +/- 0.42 15.558% * 38.4278% (0.89 4.90 24.21) = 10.420% kept HN HIS 80 - HN LEU 7 9.66 +/- 0.29 0.738% * 0.1685% (0.96 0.02 0.02) = 0.002% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1546 (8.87, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.435, support = 6.13, residual support = 46.4: T HN TYR 5 - HN ASP- 6 4.36 +/- 0.12 99.798% * 99.8432% (0.44 10.00 6.13 46.38) = 100.000% kept HN MET 18 - HN ASP- 6 12.39 +/- 0.64 0.202% * 0.1568% (0.68 1.00 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1547 (8.36, 8.86, 123.64 ppm): 10 chemical-shift based assignments, quality = 0.389, support = 6.5, residual support = 68.8: T HN VAL 4 - HN TYR 5 4.47 +/- 0.13 87.923% * 72.4989% (0.38 10.00 6.63 71.87) = 95.552% kept HN GLU- 3 - HN TYR 5 6.32 +/- 0.47 11.942% * 24.8388% (0.69 1.00 3.74 3.86) = 4.447% kept T HN THR 11 - HN TYR 5 17.04 +/- 0.72 0.031% * 1.9146% (0.99 10.00 0.02 0.02) = 0.001% HN LEU 50 - HN TYR 5 14.45 +/- 0.47 0.079% * 0.0382% (0.20 1.00 0.02 0.02) = 0.000% HN ASP- 83 - HN TYR 5 20.69 +/- 0.89 0.009% * 0.0866% (0.45 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN TYR 5 28.90 +/- 7.39 0.007% * 0.0866% (0.45 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN TYR 5 34.27 +/- 8.66 0.004% * 0.1403% (0.73 1.00 0.02 0.02) = 0.000% HN ASN 88 - HN TYR 5 25.66 +/- 1.09 0.003% * 0.1547% (0.80 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HN TYR 5 36.71 +/- 8.98 0.001% * 0.1547% (0.80 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN TYR 5 53.56 +/-12.09 0.000% * 0.0866% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.15, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 3.29, residual support = 3.29: HN GLY 25 - HN TYR 5 6.21 +/- 0.33 99.738% * 92.6503% (0.31 3.29 3.29) = 99.998% kept HN TYR 100 - HN TYR 5 27.39 +/- 6.49 0.115% * 1.2551% (0.69 0.02 0.02) = 0.002% HN TYR 107 - HN TYR 5 41.09 +/-10.40 0.022% * 1.4631% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HN TYR 5 26.43 +/- 5.87 0.056% * 0.4068% (0.22 0.02 0.02) = 0.000% HN MET 96 - HN TYR 5 25.19 +/- 5.42 0.049% * 0.3200% (0.18 0.02 0.02) = 0.000% HN GLY 108 - HN TYR 5 42.79 +/-10.94 0.018% * 0.4068% (0.22 0.02 0.02) = 0.000% HN SER 113 - HN TYR 5 55.14 +/-12.06 0.002% * 1.6868% (0.92 0.02 0.02) = 0.000% HN ALA 116 - HN TYR 5 64.36 +/-12.29 0.000% * 1.8111% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.71 A, kept. Peak 1549 (7.99, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 8.31, residual support = 60.5: T HN ALA 24 - HN TYR 5 4.11 +/- 0.29 99.933% * 99.7154% (0.69 10.00 8.31 60.53) = 100.000% kept HN ALA 65 - HN TYR 5 14.33 +/- 0.58 0.059% * 0.1373% (0.95 1.00 0.02 0.02) = 0.000% HD21 ASN 12 - HN TYR 5 20.84 +/- 1.61 0.007% * 0.0822% (0.57 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN TYR 5 44.74 +/-11.30 0.001% * 0.0651% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.01, 8.37, 123.75 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 4.78, residual support = 29.9: T HN ALA 24 - HN VAL 4 4.34 +/- 0.25 99.963% * 98.7752% (0.77 10.00 4.78 29.87) = 100.000% kept HN ALA 65 - HN VAL 4 16.86 +/- 0.74 0.031% * 0.0645% (0.50 1.00 0.02 0.02) = 0.000% T HN LYS+ 109 - HN VAL 4 46.65 +/-11.81 0.001% * 1.1286% (0.88 10.00 0.02 0.02) = 0.000% HN ASP- 44 - HN VAL 4 22.83 +/- 0.57 0.005% * 0.0317% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 1551 (8.10, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.608, support = 3.65, residual support = 24.4: T HN THR 2 - HN GLU- 3 4.40 +/- 0.08 83.124% * 94.8344% (0.61 10.00 3.65 24.59) = 99.204% kept HN GLY 25 - HN GLU- 3 6.00 +/- 0.73 16.567% * 3.8146% (0.13 1.00 3.65 5.51) = 0.795% kept HN LEU 71 - HN GLU- 3 12.23 +/- 0.98 0.218% * 0.0976% (0.63 1.00 0.02 0.02) = 0.000% HN GLU- 8 - HN GLU- 3 15.56 +/- 0.61 0.044% * 0.0515% (0.33 1.00 0.02 0.02) = 0.000% HN ASP- 30 - HN GLU- 3 15.67 +/- 0.59 0.042% * 0.0163% (0.11 1.00 0.02 0.02) = 0.000% T HN THR 106 - HN GLU- 3 41.18 +/- 9.97 0.001% * 1.0574% (0.68 10.00 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 3 22.60 +/- 1.29 0.005% * 0.0435% (0.28 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLU- 3 74.03 +/-13.10 0.000% * 0.0847% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 1552 (4.55, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.17, support = 2.62, residual support = 2.62: HA PRO 23 - HN GLU- 3 4.71 +/- 0.43 99.800% * 89.8432% (0.17 2.62 2.62) = 99.997% kept HA LYS+ 20 - HN GLU- 3 13.71 +/- 0.52 0.173% * 1.3393% (0.33 0.02 0.02) = 0.003% HB THR 10 - HN GLU- 3 21.44 +/- 1.10 0.012% * 2.7272% (0.68 0.02 0.02) = 0.000% HA TYR 100 - HN GLU- 3 31.48 +/- 7.39 0.005% * 2.6029% (0.65 0.02 0.02) = 0.000% HA SER 45 - HN GLU- 3 25.81 +/- 1.02 0.004% * 1.4477% (0.36 0.02 0.02) = 0.000% HA PHE 91 - HN GLU- 3 31.96 +/- 2.70 0.001% * 1.5578% (0.39 0.02 0.02) = 0.000% HA THR 41 - HN GLU- 3 27.03 +/- 1.89 0.004% * 0.4819% (0.12 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 1553 (6.91, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.791, support = 2.15, residual support = 7.5: HD22 ASN 88 - HN ASP- 83 7.33 +/- 3.47 86.556% * 98.7200% (0.79 2.15 7.50) = 99.933% kept QD TYR 22 - HN ASP- 83 14.32 +/- 1.09 7.603% * 0.3491% (0.30 0.02 0.02) = 0.031% HN GLY 59 - HN ASP- 83 15.38 +/- 1.27 3.644% * 0.7030% (0.61 0.02 0.02) = 0.030% QD TYR 77 - HN ASP- 83 17.22 +/- 0.37 2.196% * 0.2279% (0.20 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 9 structures by 2.44 A, kept. Peak 1554 (8.69, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 6.73, residual support = 15.0: HN ALA 81 - HN THR 11 3.50 +/- 0.96 99.993% * 99.6896% (0.94 6.73 15.00) = 100.000% kept HN SER 67 - HN THR 11 19.87 +/- 1.17 0.007% * 0.3104% (0.99 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.02 A, kept. Peak 1555 (8.87, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.759, support = 2.95, residual support = 7.07: HN MET 18 - HN THR 11 6.72 +/- 1.09 99.429% * 95.8652% (0.76 1.00 2.95 7.07) = 99.975% kept T HN TYR 5 - HN THR 11 17.04 +/- 0.72 0.571% * 4.1348% (0.48 10.00 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 14 structures by 1.29 A, kept. Peak 1556 (7.96, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 7.69, residual support = 165.8: T HD21 ASN 12 - HN ASN 12 4.12 +/- 0.95 100.000% * 99.8898% (0.65 10.00 7.69 165.81) = 100.000% kept HN TRP 117 - HN ASN 12 60.73 +/-15.23 0.000% * 0.1102% (0.71 1.00 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.33, 7.96, 114.55 ppm): 10 chemical-shift based assignments, quality = 0.533, support = 5.08, residual support = 37.5: HN ASP- 83 - HD21 ASN 12 3.21 +/- 1.21 72.607% * 49.9689% (0.59 4.69 34.67) = 80.921% kept HN THR 11 - HD21 ASN 12 4.51 +/- 1.24 24.408% * 33.4262% (0.27 6.94 51.35) = 18.197% kept HN ASN 88 - HD21 ASN 12 7.90 +/- 2.11 2.559% * 15.4205% (0.46 1.88 12.67) = 0.880% kept HN VAL 39 - HD21 ASN 12 10.18 +/- 1.89 0.381% * 0.1131% (0.31 0.02 0.11) = 0.001% HN GLU- 101 - HD21 ASN 12 24.75 +/- 6.45 0.033% * 0.2130% (0.59 0.02 0.02) = 0.000% HN GLN 56 - HD21 ASN 12 18.53 +/- 1.59 0.007% * 0.1643% (0.46 0.02 0.02) = 0.000% HN LEU 28 - HD21 ASN 12 18.65 +/- 2.03 0.004% * 0.1304% (0.36 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 12 26.79 +/- 1.65 0.001% * 0.1864% (0.52 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 12 32.98 +/- 8.40 0.000% * 0.1643% (0.46 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 49.24 +/-12.34 0.000% * 0.2130% (0.59 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1558 (8.33, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.426, support = 3.83, residual support = 34.9: T HN ASP- 83 - HD22 ASN 12 3.65 +/- 1.45 74.781% * 87.4235% (0.43 10.00 3.81 34.67) = 97.788% kept HN THR 11 - HD22 ASN 12 5.39 +/- 1.32 18.878% * 6.5986% (0.12 1.00 5.66 51.35) = 1.863% kept HN ASN 88 - HD22 ASN 12 7.75 +/- 2.17 6.049% * 3.8209% (0.25 1.00 1.50 12.67) = 0.346% T HN VAL 39 - HD22 ASN 12 10.76 +/- 2.42 0.253% * 0.8381% (0.42 10.00 0.02 0.11) = 0.003% T HN LEU 28 - HD22 ASN 12 19.02 +/- 2.48 0.006% * 0.9079% (0.45 10.00 0.02 0.02) = 0.000% HN GLN 56 - HD22 ASN 12 18.74 +/- 2.03 0.020% * 0.1010% (0.50 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HD22 ASN 12 25.22 +/- 6.46 0.009% * 0.0874% (0.43 1.00 0.02 0.02) = 0.000% HN MET 102 - HD22 ASN 12 26.77 +/- 6.99 0.003% * 0.0207% (0.10 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 12 27.34 +/- 2.16 0.001% * 0.0635% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 33.42 +/- 8.27 0.000% * 0.0509% (0.25 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 49.59 +/-12.31 0.000% * 0.0874% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 1 structures by 0.06 A, kept. Peak 1559 (8.48, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.293, support = 5.87, residual support = 162.3: HN ASN 12 - HD22 ASN 12 4.90 +/- 1.15 87.904% * 85.1042% (0.29 5.97 165.81) = 97.796% kept HN GLU- 89 - HD22 ASN 12 9.55 +/- 2.97 11.947% * 14.1081% (0.25 1.15 5.20) = 2.203% kept HN GLU- 60 - HD22 ASN 12 15.62 +/- 1.78 0.125% * 0.4030% (0.42 0.02 0.02) = 0.001% HN LEU 68 - HD22 ASN 12 20.74 +/- 2.44 0.024% * 0.3846% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 1560 (8.48, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.189, support = 7.59, residual support = 163.4: T HN ASN 12 - HD21 ASN 12 4.12 +/- 0.95 85.652% * 87.7965% (0.18 10.00 7.69 165.81) = 98.475% kept HN GLU- 89 - HD21 ASN 12 9.71 +/- 3.26 9.865% * 11.7800% (0.46 1.00 1.08 5.20) = 1.522% kept HN ASP- 15 - HD21 ASN 12 8.66 +/- 1.57 4.429% * 0.0563% (0.12 1.00 0.02 0.02) = 0.003% HN GLU- 60 - HD21 ASN 12 15.32 +/- 1.34 0.042% * 0.1497% (0.31 1.00 0.02 0.02) = 0.000% HN LEU 68 - HD21 ASN 12 20.29 +/- 1.93 0.008% * 0.1385% (0.29 1.00 0.02 0.02) = 0.000% HN LYS+ 69 - HD21 ASN 12 22.32 +/- 1.76 0.004% * 0.0791% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1561 (6.91, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.536, support = 2.81, residual support = 12.7: HD22 ASN 88 - HD21 ASN 12 8.30 +/- 3.96 80.422% * 99.0193% (0.54 2.82 12.67) = 99.922% kept QD TYR 22 - HD21 ASN 12 14.59 +/- 1.62 11.101% * 0.2675% (0.20 0.02 0.02) = 0.037% HN GLY 59 - HD21 ASN 12 15.57 +/- 1.92 4.959% * 0.5387% (0.41 0.02 0.02) = 0.034% QD TYR 77 - HD21 ASN 12 16.98 +/- 1.21 3.518% * 0.1746% (0.13 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 11 structures by 3.23 A, kept. Peak 1562 (6.91, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.465, support = 2.47, residual support = 12.7: HD22 ASN 88 - HD22 ASN 12 8.44 +/- 3.64 82.279% * 98.8834% (0.46 2.47 12.67) = 99.921% kept QD TYR 22 - HD22 ASN 12 15.14 +/- 2.03 10.551% * 0.3046% (0.18 0.02 0.02) = 0.039% HN GLY 59 - HD22 ASN 12 15.86 +/- 2.34 4.328% * 0.6133% (0.36 0.02 0.02) = 0.033% QD TYR 77 - HD22 ASN 12 17.36 +/- 1.61 2.841% * 0.1988% (0.12 0.02 0.02) = 0.007% Distance limit 5.11 A violated in 13 structures by 3.42 A, kept. Peak 1563 (4.80, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.118, support = 5.03, residual support = 165.8: HA ASN 12 - HD21 ASN 12 3.86 +/- 0.79 99.740% * 98.0296% (0.12 5.03 165.81) = 99.995% kept HA GLN 49 - HD21 ASN 12 11.73 +/- 1.27 0.260% * 1.9704% (0.60 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1564 (5.10, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.489, support = 2.94, residual support = 59.8: HA THR 11 - HN THR 10 5.58 +/- 0.40 89.643% * 71.1402% (0.48 3.04 61.58) = 95.523% kept HA MET 46 - HN THR 10 8.29 +/- 0.90 10.357% * 28.8598% (0.78 0.75 21.39) = 4.477% kept Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 1565 (8.57, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 4.84, residual support = 44.4: T HN GLU- 19 - HN MET 18 4.28 +/- 0.10 99.871% * 99.7704% (0.37 10.00 4.84 44.36) = 100.000% kept HN GLU- 94 - HN MET 18 19.26 +/- 4.82 0.129% * 0.2296% (0.86 1.00 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1566 (8.03, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 0.0199, residual support = 0.0199: HN ASP- 44 - HN PHE 16 16.28 +/- 1.31 19.720% * 35.0280% (0.49 0.02 0.02) = 42.879% kept HN LYS+ 92 - HN PHE 16 19.06 +/- 6.73 19.470% * 27.0084% (0.38 0.02 0.02) = 32.643% kept HN LEU 35 - HN PHE 16 14.52 +/- 0.97 40.243% * 6.9939% (0.10 0.02 0.02) = 17.471% kept HN PHE 91 - HN PHE 16 17.80 +/- 5.56 17.575% * 5.4529% (0.08 0.02 0.02) = 5.949% kept HN ALA 24 - HN PHE 16 23.66 +/- 0.55 2.462% * 4.7829% (0.07 0.02 0.02) = 0.731% kept HN LYS+ 109 - HN PHE 16 42.29 +/-13.71 0.483% * 9.8261% (0.14 0.02 0.02) = 0.295% HN VAL 114 - HN PHE 16 54.90 +/-15.15 0.048% * 10.9078% (0.15 0.02 0.02) = 0.032% Distance limit 5.18 A violated in 20 structures by 6.65 A, eliminated. Peak unassigned. Peak 1567 (7.37, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 4.75, residual support = 140.3: QE PHE 16 - HN PHE 16 4.08 +/- 0.16 98.927% * 98.9074% (0.22 4.75 140.33) = 99.996% kept HD22 ASN 12 - HN PHE 16 10.11 +/- 1.66 1.071% * 0.3822% (0.20 0.02 0.02) = 0.004% HN LYS+ 66 - HN PHE 16 25.11 +/- 1.03 0.002% * 0.7104% (0.38 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1568 (5.11, 7.32, 110.15 ppm): 2 chemical-shift based assignments, quality = 0.506, support = 4.8, residual support = 15.7: HA THR 11 - HN THR 14 3.55 +/- 0.88 99.363% * 99.3661% (0.51 4.80 15.72) = 99.996% kept HA MET 46 - HN THR 14 9.33 +/- 0.75 0.637% * 0.6339% (0.78 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1569 (8.42, 8.42, 122.01 ppm): 1 diagonal assignment: HN ALA 13 - HN ALA 13 (0.97) kept Peak 1570 (7.05, 9.35, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.523, support = 6.36, residual support = 91.0: HD22 ASN 29 - HN ASN 29 2.91 +/- 0.83 99.986% * 99.5029% (0.52 6.36 91.04) = 100.000% kept QD TYR 100 - HN ASN 29 20.94 +/- 6.43 0.014% * 0.4971% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1571 (5.19, 8.31, 122.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1572 (8.31, 8.31, 122.50 ppm): 1 diagonal assignment: HN LEU 28 - HN LEU 28 (0.46) kept Peak 1573 (8.73, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 9.77, residual support = 86.8: T HN LYS+ 20 - HN GLU- 19 4.39 +/- 0.06 99.931% * 99.9135% (0.97 10.00 9.77 86.75) = 100.000% kept HN LYS+ 32 - HN GLU- 19 14.88 +/- 0.72 0.069% * 0.0865% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.03 A, kept. Peak 1574 (8.85, 8.59, 124.22 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.84, residual support = 44.4: T HN MET 18 - HN GLU- 19 4.28 +/- 0.10 99.828% * 99.7772% (0.61 10.00 4.84 44.36) = 100.000% kept HN TYR 5 - HN GLU- 19 12.56 +/- 0.47 0.162% * 0.1427% (0.87 1.00 0.02 0.02) = 0.000% HN THR 62 - HN GLU- 19 20.59 +/- 1.93 0.010% * 0.0801% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1575 (8.58, 8.73, 125.08 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 9.77, residual support = 86.8: T HN GLU- 19 - HN LYS+ 20 4.39 +/- 0.06 99.846% * 99.8784% (0.92 10.00 9.77 86.75) = 100.000% kept HN GLU- 94 - HN LYS+ 20 21.52 +/- 4.52 0.057% * 0.0434% (0.40 1.00 0.02 0.02) = 0.000% HN LEU 61 - HN LYS+ 20 15.81 +/- 1.92 0.061% * 0.0185% (0.17 1.00 0.02 0.02) = 0.000% HN LEU 57 - HN LYS+ 20 18.72 +/- 1.37 0.019% * 0.0434% (0.40 1.00 0.02 0.02) = 0.000% HN MET 1 - HN LYS+ 20 19.32 +/- 1.74 0.017% * 0.0163% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.17 A, kept. Peak 1576 (8.50, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 0.02, residual support = 0.02: HN LEU 68 - HN LYS+ 20 12.70 +/- 0.81 48.643% * 31.8901% (0.78 0.02 0.02) = 45.678% kept HN ASN 12 - HN LYS+ 20 13.19 +/- 0.75 38.918% * 37.6737% (0.92 0.02 0.02) = 43.173% kept HN GLU- 60 - HN LYS+ 20 16.14 +/- 1.14 12.439% * 30.4361% (0.74 0.02 0.02) = 11.148% kept Distance limit 5.20 A violated in 20 structures by 6.01 A, eliminated. Peak unassigned. Peak 1577 (6.50, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.936, support = 4.21, residual support = 43.4: QE TYR 22 - HN LYS+ 20 4.54 +/- 0.51 100.000% *100.0000% (0.94 4.21 43.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1578 (5.39, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 5.14, residual support = 120.5: HA LYS+ 21 - HN LYS+ 20 4.82 +/- 0.06 97.384% * 99.7784% (0.96 5.14 120.50) = 99.994% kept HA TYR 5 - HN LYS+ 20 8.92 +/- 0.51 2.616% * 0.2216% (0.55 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1579 (6.92, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.576, support = 7.37, residual support = 81.4: QD TYR 22 - HN LYS+ 21 4.72 +/- 0.25 99.680% * 99.3477% (0.58 7.37 81.42) = 99.999% kept QD TYR 77 - HN LYS+ 21 12.71 +/- 0.25 0.272% * 0.2139% (0.46 0.02 0.02) = 0.001% HD22 ASN 88 - HN LYS+ 21 23.05 +/- 4.02 0.017% * 0.3404% (0.73 0.02 0.02) = 0.000% HN GLY 59 - HN LYS+ 21 18.47 +/- 1.05 0.032% * 0.0981% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1580 (6.50, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 8.92, residual support = 81.4: QE TYR 22 - HN LYS+ 21 5.31 +/- 0.15 100.000% *100.0000% (0.73 8.92 81.42) = 100.000% kept Distance limit 5.45 A violated in 0 structures by 0.01 A, kept. Peak 1581 (6.50, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.548, support = 7.16, residual support = 178.3: QE TYR 22 - HN TYR 22 5.45 +/- 0.13 100.000% *100.0000% (0.55 7.16 178.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1582 (6.70, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.12, residual support = 60.5: QD TYR 5 - HN ALA 24 4.45 +/- 0.27 99.961% * 99.8086% (0.44 6.12 60.53) = 100.000% kept QD PHE 51 - HN ALA 24 16.66 +/- 0.74 0.039% * 0.1914% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1583 (7.55, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.474, support = 9.3, residual support = 81.4: T HN LYS+ 21 - HN TYR 22 4.39 +/- 0.03 100.000% *100.0000% (0.47 10.00 9.30 81.42) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1584 (8.39, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.439, support = 4.78, residual support = 29.9: T HN VAL 4 - HN ALA 24 4.34 +/- 0.25 99.946% * 97.8663% (0.44 10.00 4.78 29.87) = 99.999% kept T HN LEU 50 - HN ALA 24 16.01 +/- 0.65 0.045% * 1.2114% (0.54 10.00 0.02 0.02) = 0.001% T HN ARG+ 110 - HN ALA 24 48.29 +/-11.25 0.001% * 0.7767% (0.35 10.00 0.02 0.02) = 0.000% HN GLU- 98 - HN ALA 24 26.42 +/- 6.05 0.006% * 0.0930% (0.42 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN ALA 24 34.75 +/- 8.30 0.003% * 0.0526% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1585 (8.00, 7.07, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.761, support = 6.02, residual support = 36.8: HN ALA 65 - HD22 ASN 29 4.75 +/- 0.96 99.774% * 98.6899% (0.76 1.00 6.02 36.80) = 99.999% kept HN ALA 24 - HD22 ASN 29 14.68 +/- 1.36 0.170% * 0.3780% (0.88 1.00 0.02 0.02) = 0.001% T HD21 ASN 12 - HD22 ASN 29 18.78 +/- 1.90 0.054% * 0.5832% (0.14 10.00 0.02 0.02) = 0.000% HN LYS+ 109 - HD22 ASN 29 41.08 +/- 8.68 0.002% * 0.3489% (0.81 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 1586 (8.00, 7.50, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 6.02, residual support = 36.8: HN ALA 65 - HD21 ASN 29 4.75 +/- 0.74 99.775% * 99.2106% (0.77 6.02 36.80) = 99.999% kept HN ALA 24 - HD21 ASN 29 14.39 +/- 0.92 0.185% * 0.3800% (0.88 0.02 0.02) = 0.001% HD21 ASN 12 - HD21 ASN 29 19.08 +/- 1.64 0.039% * 0.0586% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HD21 ASN 29 40.88 +/- 8.63 0.001% * 0.3508% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1587 (8.18, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.862, support = 5.27, residual support = 87.6: HN GLY 64 - HD21 ASN 29 5.57 +/- 0.99 52.717% * 61.5905% (0.87 6.03 112.60) = 76.494% kept HN LEU 31 - HD21 ASN 29 6.13 +/- 0.67 28.794% * 30.6370% (0.85 3.05 7.21) = 20.783% kept HN MET 96 - HD21 ASN 29 17.62 +/-10.74 16.847% * 6.8412% (0.84 0.69 0.02) = 2.715% kept HN LYS+ 99 - HD21 ASN 29 20.25 +/- 9.16 1.581% * 0.1869% (0.79 0.02 0.02) = 0.007% HN GLY 86 - HD21 ASN 29 18.08 +/- 1.47 0.037% * 0.2042% (0.87 0.02 0.02) = 0.000% HN GLY 87 - HD21 ASN 29 19.47 +/- 1.26 0.023% * 0.2065% (0.87 0.02 0.02) = 0.000% HN GLY 108 - HD21 ASN 29 39.09 +/- 7.84 0.001% * 0.1869% (0.79 0.02 0.02) = 0.000% HN TYR 107 - HD21 ASN 29 37.24 +/- 7.61 0.001% * 0.0643% (0.27 0.02 0.02) = 0.000% HN SER 113 - HD21 ASN 29 51.03 +/-10.09 0.000% * 0.0412% (0.17 0.02 0.02) = 0.000% HN ARG+ 115 - HD21 ASN 29 57.21 +/-10.58 0.000% * 0.0412% (0.17 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1588 (8.74, 8.07, 122.20 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 7.8, residual support = 17.7: T HN LYS+ 32 - HN ASP- 30 4.14 +/- 0.22 99.943% * 99.9012% (0.99 10.00 7.80 17.71) = 100.000% kept HN LYS+ 20 - HN ASP- 30 14.55 +/- 0.73 0.057% * 0.0988% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1589 (9.35, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 5.8, residual support = 7.21: HN ASN 29 - HN LEU 31 4.06 +/- 0.21 100.000% * 99.9536% (0.95 5.80 7.21) = 100.000% kept HN ASN 29 - HN ARG+ 115 57.88 +/-10.30 0.000% * 0.0464% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1590 (8.05, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.534, support = 7.46, residual support = 26.5: T HN ASP- 30 - HN LYS+ 32 4.14 +/- 0.22 66.457% * 59.2681% (0.42 10.00 7.80 17.71) = 75.235% kept HN LEU 35 - HN LYS+ 32 4.72 +/- 0.26 32.167% * 40.3029% (0.88 1.00 6.45 53.02) = 24.763% kept HN ASP- 44 - HN LYS+ 32 8.06 +/- 0.53 1.338% * 0.0543% (0.38 1.00 0.02 0.02) = 0.001% HN PHE 91 - HN LYS+ 32 17.62 +/- 2.23 0.017% * 0.1186% (0.84 1.00 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 32 18.17 +/- 3.21 0.016% * 0.1010% (0.71 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 32 20.93 +/- 0.69 0.004% * 0.0232% (0.16 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 32 54.20 +/-10.07 0.000% * 0.1319% (0.93 1.00 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1591 (8.18, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.689, support = 6.09, residual support = 19.4: T HN LEU 31 - HN LYS+ 33 3.91 +/- 0.24 99.202% * 99.1331% (0.69 10.00 6.09 19.42) = 99.999% kept HN GLY 64 - HN LYS+ 33 9.76 +/- 0.89 0.559% * 0.1039% (0.72 1.00 0.02 0.02) = 0.001% HN MET 96 - HN LYS+ 33 17.41 +/- 6.14 0.101% * 0.1286% (0.89 1.00 0.02 0.02) = 0.000% HN GLY 86 - HN LYS+ 33 14.19 +/- 1.60 0.067% * 0.1039% (0.72 1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN LYS+ 33 19.63 +/- 5.43 0.040% * 0.1297% (0.90 1.00 0.02 0.02) = 0.000% HN GLY 87 - HN LYS+ 33 15.99 +/- 1.50 0.030% * 0.1083% (0.75 1.00 0.02 0.02) = 0.000% HN GLY 108 - HN LYS+ 33 38.15 +/- 7.43 0.000% * 0.1297% (0.90 1.00 0.02 0.02) = 0.000% HN TYR 107 - HN LYS+ 33 36.32 +/- 6.78 0.001% * 0.0734% (0.51 1.00 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 33 50.33 +/- 9.27 0.000% * 0.0533% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 33 59.09 +/-10.53 0.000% * 0.0361% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1592 (8.73, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.74, support = 6.24, residual support = 20.6: HN LYS+ 32 - HN LYS+ 34 4.06 +/- 0.25 99.680% * 99.6311% (0.74 6.24 20.61) = 99.999% kept HN LYS+ 20 - HN LYS+ 34 10.86 +/- 0.79 0.320% * 0.3689% (0.85 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1593 (8.04, 7.33, 113.21 ppm): 6 chemical-shift based assignments, quality = 0.657, support = 2.62, residual support = 2.1: HN ASP- 44 - HN THR 41 6.05 +/- 0.62 79.528% * 56.8389% (0.66 2.70 2.37) = 86.965% kept HN LEU 35 - HN THR 41 7.93 +/- 0.46 16.222% * 41.6446% (0.63 2.09 0.26) = 12.997% kept HN LYS+ 92 - HN THR 41 16.46 +/- 3.39 2.846% * 0.5674% (0.89 0.02 0.02) = 0.031% HN PHE 91 - HN THR 41 15.48 +/- 2.60 0.944% * 0.3511% (0.55 0.02 0.02) = 0.006% HN ASP- 30 - HN THR 41 14.34 +/- 0.52 0.460% * 0.1146% (0.18 0.02 0.02) = 0.001% HN VAL 114 - HN THR 41 51.52 +/-10.42 0.001% * 0.4835% (0.76 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 1 structures by 0.46 A, kept. Peak 1594 (8.64, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.689, support = 8.0, residual support = 34.4: HN VAL 84 - HN MET 46 4.16 +/- 0.23 74.612% * 47.8065% (0.65 8.66 41.09) = 82.560% kept HN THR 85 - HN MET 46 5.43 +/- 0.30 15.692% * 42.0667% (0.97 5.11 0.78) = 15.278% kept HN VAL 82 - HN MET 46 6.00 +/- 0.39 9.268% * 10.0773% (0.34 3.46 18.47) = 2.162% kept HN LEU 61 - HN MET 46 10.58 +/- 1.34 0.428% * 0.0231% (0.14 0.02 0.02) = 0.000% HN MET 1 - HN MET 46 27.33 +/- 1.60 0.001% * 0.0263% (0.15 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1595 (8.64, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.712, support = 5.73, residual support = 46.4: HN VAL 84 - HN SER 45 4.78 +/- 0.25 55.854% * 49.9802% (0.59 6.66 56.52) = 57.828% kept HN THR 85 - HN SER 45 5.07 +/- 0.48 40.814% * 49.8735% (0.88 4.46 32.58) = 42.167% kept HN VAL 82 - HN SER 45 7.85 +/- 0.36 3.072% * 0.0791% (0.31 0.02 0.02) = 0.005% HN LEU 61 - HN SER 45 12.60 +/- 1.37 0.258% * 0.0314% (0.12 0.02 0.02) = 0.000% HN MET 1 - HN SER 45 28.32 +/- 1.66 0.001% * 0.0358% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1596 (8.63, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 0.198: HN THR 85 - HN ASP- 44 7.62 +/- 0.58 41.872% * 31.8983% (0.47 0.02 0.02) = 57.083% kept HN VAL 84 - HN ASP- 44 7.46 +/- 0.27 46.100% * 15.6652% (0.23 0.02 0.60) = 30.864% kept HN VAL 82 - HN ASP- 44 9.66 +/- 0.34 10.218% * 25.3161% (0.38 0.02 0.02) = 11.055% kept HN LEU 61 - HN ASP- 44 13.79 +/- 1.62 1.787% * 12.8827% (0.19 0.02 0.02) = 0.984% kept HN MET 1 - HN ASP- 44 26.85 +/- 1.85 0.024% * 14.2376% (0.21 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 16 structures by 1.05 A, eliminated. Peak unassigned. Peak 1597 (9.37, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.378, support = 8.02, residual support = 55.4: T HN GLN 49 - HN ILE 48 4.44 +/- 0.11 98.735% * 99.9473% (0.38 10.00 8.02 55.35) = 99.999% kept HN ASN 29 - HN ILE 48 9.47 +/- 1.00 1.265% * 0.0527% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1598 (9.11, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.932, support = 8.02, residual support = 55.4: T HN ILE 48 - HN GLN 49 4.44 +/- 0.11 98.484% * 99.9748% (0.93 10.00 8.02 55.35) = 100.000% kept HN ILE 9 - HN GLN 49 9.07 +/- 0.64 1.516% * 0.0252% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1599 (8.62, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 4.25, residual support = 4.37: HN VAL 82 - HN GLN 49 5.20 +/- 0.43 65.019% * 64.9510% (0.94 4.63 5.39) = 78.548% kept HN LEU 61 - HN GLN 49 6.33 +/- 1.32 33.350% * 34.5763% (0.82 2.84 0.63) = 21.448% kept HN LEU 57 - HN GLN 49 9.97 +/- 0.52 1.290% * 0.1588% (0.53 0.02 43.61) = 0.004% HN THR 85 - HN GLN 49 12.43 +/- 0.43 0.335% * 0.0624% (0.21 0.02 0.02) = 0.000% HN MET 1 - HN GLN 49 24.57 +/- 1.74 0.006% * 0.2515% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1600 (8.35, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.864, support = 0.0199, residual support = 0.0199: HN THR 11 - HN GLN 49 7.58 +/- 0.98 70.413% * 15.2887% (0.93 0.02 0.02) = 81.448% kept HN ASP- 83 - HN GLN 49 9.44 +/- 0.42 19.818% * 9.3559% (0.57 0.02 0.02) = 14.028% kept HN ASN 88 - HN GLN 49 13.48 +/- 1.24 2.504% * 14.2393% (0.87 0.02 0.02) = 2.697% kept HN GLN 56 - HN GLN 49 11.55 +/- 0.70 6.408% * 2.7014% (0.16 0.02 0.02) = 1.310% kept HN GLU- 3 - HN GLN 49 19.78 +/- 0.92 0.272% * 12.8842% (0.79 0.02 0.02) = 0.266% HN VAL 4 - HN GLN 49 18.29 +/- 0.63 0.403% * 3.8463% (0.23 0.02 0.02) = 0.117% HN GLU- 101 - HN GLN 49 25.84 +/- 5.19 0.099% * 9.3559% (0.57 0.02 0.02) = 0.070% HN ASP- 104 - HN GLN 49 32.08 +/- 6.93 0.048% * 8.7331% (0.53 0.02 0.02) = 0.032% HN ASP- 105 - HN GLN 49 34.76 +/- 7.34 0.021% * 14.2393% (0.87 0.02 0.02) = 0.022% HN ASP- 112 - HN GLN 49 51.55 +/-12.05 0.013% * 9.3559% (0.57 0.02 0.02) = 0.009% Distance limit 5.36 A violated in 20 structures by 1.74 A, eliminated. Peak unassigned. Peak 1601 (8.60, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.384, support = 6.23, residual support = 28.8: T HN LEU 61 - HN ILE 48 4.68 +/- 1.28 59.576% * 86.4582% (0.40 10.00 6.30 30.62) = 90.636% kept HN VAL 82 - HN ILE 48 5.11 +/- 0.46 40.189% * 13.2405% (0.22 1.00 5.61 11.49) = 9.363% kept HN LEU 57 - HN ILE 48 12.24 +/- 0.84 0.204% * 0.1191% (0.55 1.00 0.02 0.02) = 0.000% HN GLU- 19 - HN ILE 48 16.63 +/- 0.86 0.029% * 0.1008% (0.47 1.00 0.02 0.02) = 0.000% HN MET 1 - HN ILE 48 25.45 +/- 1.39 0.002% * 0.0814% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1602 (9.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 9.59, residual support = 112.0: T HN HIS 80 - HN GLN 49 2.44 +/- 0.38 99.990% * 99.8157% (0.94 10.00 9.59 112.03) = 100.000% kept HN GLY 76 - HN GLN 49 13.18 +/- 0.33 0.006% * 0.0897% (0.84 1.00 0.02 0.02) = 0.000% HN ASP- 6 - HN GLN 49 14.04 +/- 0.49 0.004% * 0.0946% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1603 (6.71, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 1.72, residual support = 8.96: QD PHE 51 - HN ASP- 55 4.93 +/- 0.53 99.812% * 98.4802% (0.63 1.72 8.96) = 99.997% kept QD TYR 5 - HN ASP- 55 14.93 +/- 1.03 0.188% * 1.5198% (0.84 0.02 0.02) = 0.003% Distance limit 5.35 A violated in 0 structures by 0.07 A, kept. Peak 1604 (8.08, 8.08, 120.25 ppm): 2 diagonal assignments: HN ASP- 54 - HN ASP- 54 (0.68) kept HN LEU 71 - HN LEU 71 (0.17) kept Peak 1605 (8.37, 8.37, 122.85 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.83) kept HN LEU 50 - HN LEU 50 (0.30) kept Peak 1606 (8.08, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 2.46, residual support = 6.17: HN ASP- 54 - HN GLN 56 2.98 +/- 0.49 99.984% * 93.0607% (0.91 1.00 2.46 6.17) = 100.000% kept T HN THR 106 - HN GLN 56 42.88 +/-12.49 0.005% * 3.4017% (0.41 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN GLN 56 15.73 +/- 1.18 0.008% * 0.5212% (0.63 1.00 0.02 0.02) = 0.000% T HN THR 2 - HN GLN 56 26.16 +/- 1.83 0.000% * 1.6892% (0.20 10.00 0.02 0.02) = 0.000% HN ASP- 30 - HN GLN 56 22.34 +/- 0.75 0.001% * 0.6076% (0.73 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN GLN 56 22.87 +/- 3.96 0.001% * 0.2588% (0.31 1.00 0.02 0.02) = 0.000% HN LEU 35 - HN GLN 56 21.55 +/- 0.77 0.001% * 0.2110% (0.25 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN GLN 56 61.33 +/-16.14 0.000% * 0.1329% (0.16 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLN 56 73.81 +/-17.19 0.000% * 0.1171% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1607 (8.55, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.578, support = 0.02, residual support = 0.02: HN TYR 22 - HN GLN 56 18.91 +/- 0.87 76.521% * 53.3284% (0.59 0.02 0.02) = 78.832% kept HN GLU- 94 - HN GLN 56 24.49 +/- 5.24 23.479% * 46.6716% (0.52 0.02 0.02) = 21.168% kept Distance limit 4.59 A violated in 20 structures by 13.29 A, eliminated. Peak unassigned. Peak 1608 (8.63, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 0.02, residual support = 0.02: HN LEU 61 - HN GLN 56 13.51 +/- 0.55 62.883% * 12.8827% (0.28 0.02 0.02) = 47.538% kept HN VAL 82 - HN GLN 56 15.55 +/- 0.71 27.524% * 25.3161% (0.56 0.02 0.02) = 40.890% kept HN THR 85 - HN GLN 56 22.56 +/- 0.96 2.990% * 31.8983% (0.70 0.02 0.02) = 5.598% kept HN VAL 84 - HN GLN 56 20.36 +/- 0.81 5.464% * 15.6652% (0.34 0.02 0.02) = 5.023% kept HN MET 1 - HN GLN 56 28.23 +/- 2.92 1.139% * 14.2376% (0.31 0.02 0.02) = 0.951% kept Distance limit 4.82 A violated in 20 structures by 7.67 A, eliminated. Peak unassigned. Peak 1609 (4.40, 7.59, 114.06 ppm): 10 chemical-shift based assignments, quality = 0.881, support = 6.31, residual support = 234.1: HA GLN 56 - HE21 GLN 56 4.48 +/- 0.51 86.898% * 98.3371% (0.88 6.31 234.10) = 99.989% kept HA LYS+ 58 - HE21 GLN 56 7.10 +/- 1.32 12.431% * 0.0617% (0.17 0.02 1.16) = 0.009% HA1 GLY 59 - HE21 GLN 56 11.23 +/- 1.40 0.570% * 0.3112% (0.88 0.02 0.02) = 0.002% HA ASP- 70 - HE21 GLN 56 17.85 +/- 2.71 0.039% * 0.2018% (0.57 0.02 0.02) = 0.000% HA SER 103 - HE21 GLN 56 39.46 +/- 9.49 0.018% * 0.1766% (0.50 0.02 0.02) = 0.000% HA TYR 107 - HE21 GLN 56 47.83 +/-13.03 0.019% * 0.1641% (0.46 0.02 0.02) = 0.000% HA ARG+ 110 - HE21 GLN 56 54.13 +/-15.26 0.022% * 0.0963% (0.27 0.02 0.02) = 0.000% HA ASP- 30 - HE21 GLN 56 26.15 +/- 1.35 0.002% * 0.1766% (0.50 0.02 0.02) = 0.000% HB THR 42 - HE21 GLN 56 28.75 +/- 0.82 0.001% * 0.2605% (0.74 0.02 0.02) = 0.000% HA SER 113 - HE21 GLN 56 61.47 +/-15.96 0.001% * 0.2142% (0.61 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.03 A, kept. Peak 1610 (4.40, 6.87, 113.96 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.11, residual support = 234.1: HA GLN 56 - HE22 GLN 56 5.45 +/- 0.52 82.733% * 97.9555% (1.00 5.11 234.10) = 99.979% kept HA LYS+ 58 - HE22 GLN 56 7.89 +/- 1.35 15.590% * 0.0759% (0.20 0.02 1.16) = 0.015% HA1 GLY 59 - HE22 GLN 56 11.96 +/- 1.39 1.014% * 0.3826% (1.00 0.02 0.02) = 0.005% HA TYR 107 - HE22 GLN 56 48.49 +/-13.25 0.215% * 0.2017% (0.53 0.02 0.02) = 0.001% HA ASP- 70 - HE22 GLN 56 18.26 +/- 2.88 0.119% * 0.2481% (0.65 0.02 0.02) = 0.000% HA ARG+ 110 - HE22 GLN 56 54.76 +/-15.57 0.249% * 0.1184% (0.31 0.02 0.02) = 0.000% HA SER 103 - HE22 GLN 56 40.21 +/- 9.50 0.064% * 0.2171% (0.57 0.02 0.02) = 0.000% HA SER 113 - HE22 GLN 56 62.12 +/-16.20 0.008% * 0.2634% (0.69 0.02 0.02) = 0.000% HA ASP- 30 - HE22 GLN 56 26.90 +/- 1.36 0.007% * 0.2171% (0.57 0.02 0.02) = 0.000% HB THR 42 - HE22 GLN 56 29.54 +/- 0.95 0.004% * 0.3203% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.17 A, kept. Peak 1611 (9.49, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.887, support = 8.3, residual support = 185.3: T HN LYS+ 58 - HN LEU 57 4.51 +/- 0.05 99.918% * 99.9658% (0.89 10.00 8.30 185.26) = 100.000% kept HN THR 10 - HN LEU 57 16.02 +/- 2.17 0.082% * 0.0342% (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 1612 (8.60, 9.49, 128.40 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 8.3, residual support = 185.3: T HN LEU 57 - HN LYS+ 58 4.51 +/- 0.05 96.837% * 99.7354% (0.92 10.00 8.30 185.26) = 99.998% kept HN LEU 61 - HN LYS+ 58 8.23 +/- 0.46 2.816% * 0.0724% (0.67 1.00 0.02 0.02) = 0.002% HN VAL 82 - HN LYS+ 58 11.89 +/- 0.70 0.310% * 0.0396% (0.37 1.00 0.02 0.02) = 0.000% HN GLU- 19 - HN LYS+ 58 17.26 +/- 1.04 0.033% * 0.0844% (0.78 1.00 0.02 0.02) = 0.000% HN MET 1 - HN LYS+ 58 24.91 +/- 2.19 0.004% * 0.0682% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1613 (8.50, 6.90, 104.17 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 4.76, residual support = 28.2: T HN GLU- 60 - HN GLY 59 3.50 +/- 0.97 99.830% * 99.7993% (0.29 10.00 4.76 28.23) = 100.000% kept HN LEU 68 - HN GLY 59 12.61 +/- 1.53 0.139% * 0.1009% (0.30 1.00 0.02 0.02) = 0.000% HN ASN 12 - HN GLY 59 15.85 +/- 1.45 0.031% * 0.0998% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1614 (8.36, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.0836, support = 4.88, residual support = 19.0: T HN LEU 50 - HN GLY 59 2.79 +/- 0.87 99.967% * 92.6673% (0.08 10.00 4.88 19.00) = 100.000% kept T HN ASN 88 - HN GLY 59 18.12 +/- 1.78 0.004% * 2.2894% (0.21 10.00 0.02 0.02) = 0.000% T HN ASP- 83 - HN GLY 59 15.38 +/- 1.27 0.006% * 1.1369% (0.10 10.00 0.02 0.02) = 0.000% HN THR 11 - HN GLY 59 13.71 +/- 1.41 0.015% * 0.3153% (0.28 1.00 0.02 0.02) = 0.000% HN VAL 4 - HN GLY 59 18.57 +/- 1.67 0.005% * 0.1622% (0.15 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 59 19.96 +/- 1.46 0.003% * 0.1887% (0.17 1.00 0.02 0.02) = 0.000% T HN ASP- 104 - HN GLY 59 35.27 +/- 7.75 0.000% * 2.7839% (0.25 10.00 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 59 29.06 +/- 5.94 0.000% * 0.1137% (0.10 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 59 37.86 +/- 8.22 0.000% * 0.2289% (0.21 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 59 54.27 +/-13.33 0.000% * 0.1137% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1615 (8.36, 9.49, 128.40 ppm): 10 chemical-shift based assignments, quality = 0.271, support = 4.45, residual support = 36.2: HN LEU 50 - HN LYS+ 58 3.09 +/- 0.58 99.963% * 81.8086% (0.27 1.00 4.45 36.22) = 99.997% kept T HN THR 11 - HN LYS+ 58 13.96 +/- 0.95 0.019% * 12.5198% (0.92 10.00 0.02 0.02) = 0.003% HN ASP- 83 - HN LYS+ 58 16.01 +/- 0.78 0.008% * 0.4515% (0.33 1.00 0.02 0.02) = 0.000% HN ASN 88 - HN LYS+ 58 18.98 +/- 1.60 0.003% * 0.9091% (0.67 1.00 0.02 0.02) = 0.000% HN VAL 4 - HN LYS+ 58 18.62 +/- 1.24 0.004% * 0.6442% (0.48 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HN LYS+ 58 20.17 +/- 1.21 0.003% * 0.7493% (0.55 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN LYS+ 58 35.92 +/- 8.47 0.000% * 1.1055% (0.82 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN LYS+ 58 29.84 +/- 6.47 0.001% * 0.4515% (0.33 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HN LYS+ 58 38.44 +/- 8.97 0.000% * 0.9091% (0.67 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN LYS+ 58 54.73 +/-13.93 0.000% * 0.4515% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.37, 8.61, 125.36 ppm): 10 chemical-shift based assignments, quality = 0.453, support = 0.0199, residual support = 1.3: HN LEU 50 - HN LEU 61 6.27 +/- 1.16 95.012% * 8.7832% (0.46 1.00 0.02 1.41) = 91.893% kept T HN ASP- 83 - HN LEU 61 13.38 +/- 1.23 1.487% * 25.7585% (0.14 10.00 0.02 0.02) = 4.218% kept HN THR 11 - HN LEU 61 12.89 +/- 1.59 2.162% * 12.1226% (0.64 1.00 0.02 0.02) = 2.886% kept HN ASN 88 - HN LEU 61 15.75 +/- 1.72 0.747% * 6.8632% (0.36 1.00 0.02 0.02) = 0.564% kept HN VAL 4 - HN LEU 61 18.99 +/- 1.58 0.171% * 12.7583% (0.67 1.00 0.02 0.02) = 0.241% HN GLU- 3 - HN LEU 61 19.89 +/- 1.79 0.130% * 5.1527% (0.27 1.00 0.02 0.02) = 0.073% HN ASP- 112 - HN LEU 61 52.13 +/-11.80 0.220% * 2.5758% (0.14 1.00 0.02 0.02) = 0.062% HN ASP- 104 - HN LEU 61 33.08 +/- 5.71 0.023% * 16.5466% (0.87 1.00 0.02 0.02) = 0.042% HN ASP- 105 - HN LEU 61 35.76 +/- 6.05 0.014% * 6.8632% (0.36 1.00 0.02 0.02) = 0.010% HN GLU- 101 - HN LEU 61 26.63 +/- 5.14 0.035% * 2.5758% (0.14 1.00 0.02 0.02) = 0.010% Distance limit 4.57 A violated in 15 structures by 1.68 A, eliminated. Peak unassigned. Peak 1617 (8.35, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.587, support = 0.0198, residual support = 0.0198: HN THR 11 - HN ASP- 63 15.92 +/- 0.98 24.144% * 15.2887% (0.73 0.02 0.02) = 35.418% kept HN ASP- 83 - HN ASP- 63 15.71 +/- 1.19 27.036% * 9.3559% (0.45 0.02 0.02) = 24.270% kept HN ASN 88 - HN ASP- 63 17.29 +/- 1.86 15.943% * 14.2393% (0.68 0.02 0.02) = 21.783% kept HN GLU- 3 - HN ASP- 63 20.06 +/- 1.04 6.467% * 12.8842% (0.61 0.02 0.02) = 7.995% kept HN GLN 56 - HN ASP- 63 17.41 +/- 1.01 15.145% * 2.7014% (0.13 0.02 0.02) = 3.926% kept HN VAL 4 - HN ASP- 63 19.71 +/- 0.69 6.833% * 3.8463% (0.18 0.02 0.02) = 2.522% kept HN GLU- 101 - HN ASP- 63 26.01 +/- 6.12 2.472% * 9.3559% (0.45 0.02 0.02) = 2.219% kept HN ASP- 112 - HN ASP- 63 51.90 +/-10.58 1.182% * 9.3559% (0.45 0.02 0.02) = 1.061% kept HN ASP- 105 - HN ASP- 63 35.34 +/- 5.84 0.296% * 14.2393% (0.68 0.02 0.02) = 0.405% HN ASP- 104 - HN ASP- 63 32.56 +/- 5.66 0.481% * 8.7331% (0.42 0.02 0.02) = 0.403% Distance limit 5.50 A violated in 20 structures by 7.01 A, eliminated. Peak unassigned. Peak 1618 (4.67, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 7.95, residual support = 196.2: O HA LEU 61 - HN LEU 61 2.72 +/- 0.26 98.879% * 99.6330% (0.67 10.0 7.95 196.19) = 99.999% kept HA ARG+ 47 - HN LEU 61 6.53 +/- 1.18 1.067% * 0.0686% (0.46 1.0 0.02 3.88) = 0.001% HA SER 67 - HN LEU 61 11.04 +/- 1.05 0.026% * 0.0996% (0.67 1.0 0.02 0.02) = 0.000% HA SER 27 - HN LEU 61 11.17 +/- 1.10 0.024% * 0.0686% (0.46 1.0 0.02 0.02) = 0.000% HA MET 18 - HN LEU 61 18.51 +/- 2.08 0.001% * 0.1044% (0.71 1.0 0.02 0.02) = 0.000% HA PRO 17 - HN LEU 61 16.32 +/- 2.37 0.003% * 0.0258% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1619 (4.49, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.6, residual support = 62.5: HA THR 62 - HN LEU 61 5.48 +/- 0.79 95.043% * 98.1253% (0.84 4.61 62.52) = 99.987% kept HA ASP- 44 - HN LEU 61 11.90 +/- 1.47 1.971% * 0.3094% (0.61 0.02 0.02) = 0.007% HA ASP- 93 - HN LEU 61 16.84 +/- 6.33 1.602% * 0.1537% (0.30 0.02 0.02) = 0.003% HA ASP- 90 - HN LEU 61 17.83 +/- 4.31 0.458% * 0.3763% (0.74 0.02 0.02) = 0.002% HA ALA 13 - HN LEU 61 17.59 +/- 2.22 0.162% * 0.4416% (0.87 0.02 0.02) = 0.001% HB THR 11 - HN LEU 61 14.74 +/- 1.51 0.469% * 0.1003% (0.20 0.02 0.02) = 0.001% HA MET 96 - HN LEU 61 20.50 +/- 6.35 0.218% * 0.2020% (0.40 0.02 0.02) = 0.000% HA THR 14 - HN LEU 61 19.17 +/- 1.59 0.077% * 0.2914% (0.57 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 2 structures by 0.36 A, kept. Peak 1620 (5.13, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 6.36, residual support = 153.5: HA PHE 51 - HN LEU 57 4.93 +/- 0.39 99.713% * 99.5130% (0.82 6.36 153.48) = 100.000% kept HA LEU 7 - HN LEU 57 14.68 +/- 0.90 0.148% * 0.1271% (0.33 0.02 0.02) = 0.000% HA THR 11 - HN LEU 57 17.15 +/- 1.28 0.063% * 0.2327% (0.61 0.02 0.02) = 0.000% HA MET 46 - HN LEU 57 16.65 +/- 0.67 0.075% * 0.1271% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1622 (7.83, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 4.69, residual support = 25.7: T HN GLY 53 - HN ASP- 54 2.77 +/- 0.38 99.989% * 99.4612% (0.63 10.00 4.69 25.67) = 100.000% kept T HN GLY 53 - HN LEU 71 13.97 +/- 1.46 0.010% * 0.5017% (0.32 10.00 0.02 0.02) = 0.000% HN VAL 97 - HN ASP- 54 29.43 +/- 5.78 0.001% * 0.0247% (0.16 1.00 0.02 0.02) = 0.000% HN VAL 97 - HN LEU 71 24.19 +/- 6.93 0.001% * 0.0125% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1624 (8.26, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.523, support = 9.44, residual support = 48.3: T HN ASP- 55 - HN ASP- 54 1.88 +/- 0.16 79.564% * 27.5418% (0.33 10.00 8.13 33.67) = 62.659% kept T HN ASP- 70 - HN LEU 71 2.42 +/- 0.08 18.317% * 71.2941% (0.85 10.00 11.65 72.89) = 37.340% kept HN ASP- 52 - HN ASP- 54 3.59 +/- 0.50 2.115% * 0.0193% (0.23 1.00 0.02 0.02) = 0.001% T HN ASP- 55 - HN LEU 71 16.71 +/- 1.33 0.000% * 0.3759% (0.45 10.00 0.02 0.02) = 0.000% T HN ASP- 70 - HN ASP- 54 17.83 +/- 1.44 0.000% * 0.5223% (0.62 10.00 0.02 0.02) = 0.000% HN ASP- 52 - HN LEU 71 13.28 +/- 0.81 0.001% * 0.0263% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 8 10.97 +/- 0.65 0.002% * 0.0059% (0.07 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN GLU- 8 13.47 +/- 1.21 0.001% * 0.0084% (0.10 1.00 0.02 0.02) = 0.000% HN ASP- 70 - HN GLU- 8 14.85 +/- 0.56 0.000% * 0.0160% (0.19 1.00 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 38.06 +/- 9.71 0.000% * 0.0212% (0.25 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 24.88 +/- 2.40 0.000% * 0.0561% (0.67 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN GLU- 8 20.44 +/- 2.32 0.000% * 0.0126% (0.15 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 25.20 +/- 3.23 0.000% * 0.0411% (0.49 1.00 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 54.75 +/-15.99 0.000% * 0.0087% (0.10 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 8 30.75 +/- 8.40 0.000% * 0.0065% (0.08 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 32.74 +/- 6.77 0.000% * 0.0290% (0.35 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 51.00 +/-11.62 0.000% * 0.0119% (0.14 1.00 0.02 0.02) = 0.000% HN THR 111 - HN GLU- 8 49.31 +/-12.74 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1625 (6.70, 8.49, 117.89 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 4.43, residual support = 57.9: QD TYR 5 - HN LEU 68 4.75 +/- 0.25 99.856% * 99.7361% (0.72 4.43 57.86) = 100.000% kept QD PHE 51 - HN LEU 68 14.32 +/- 0.90 0.144% * 0.2639% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1626 (6.44, 8.49, 117.89 ppm): 1 chemical-shift based assignment, quality = 0.931, support = 4.74, residual support = 57.9: QE TYR 5 - HN LEU 68 4.75 +/- 0.35 100.000% *100.0000% (0.93 4.74 57.86) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1627 (5.30, 8.49, 117.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1628 (6.70, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.755, support = 5.2, residual support = 30.2: QD TYR 5 - HN LYS+ 69 4.55 +/- 0.29 99.904% * 99.7750% (0.76 5.20 30.19) = 100.000% kept QD PHE 51 - HN LYS+ 69 14.71 +/- 0.56 0.096% * 0.2250% (0.44 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1629 (7.67, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 7.63, residual support = 9.57: HN GLY 72 - HN LYS+ 69 4.55 +/- 0.28 99.829% * 99.7461% (0.91 7.63 9.57) = 100.000% kept HN LYS+ 33 - HN LYS+ 69 13.37 +/- 0.76 0.171% * 0.2539% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1630 (8.68, 8.26, 123.21 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 9.74, residual support = 49.7: T HN SER 67 - HN ASP- 70 3.45 +/- 0.45 99.991% * 99.8946% (0.57 10.00 9.74 49.74) = 100.000% kept HN ALA 81 - HN ASP- 70 17.68 +/- 0.91 0.007% * 0.0698% (0.40 1.00 0.02 0.02) = 0.000% HN VAL 84 - HN ASP- 70 21.71 +/- 1.06 0.002% * 0.0355% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1631 (8.45, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.591, support = 10.4, residual support = 57.9: T HN LYS+ 69 - HN ASP- 70 2.49 +/- 0.09 99.999% * 98.4317% (0.59 10.00 10.36 57.94) = 100.000% kept T HN ASP- 15 - HN ASP- 70 27.36 +/- 0.76 0.000% * 1.0592% (0.64 10.00 0.02 0.02) = 0.000% T HN GLU- 89 - HN ASP- 70 26.48 +/- 2.49 0.000% * 0.4512% (0.27 10.00 0.02 0.02) = 0.000% HN SER 95 - HN ASP- 70 23.87 +/- 7.81 0.001% * 0.0274% (0.16 1.00 0.02 0.02) = 0.000% HN ALA 13 - HN ASP- 70 23.83 +/- 0.86 0.000% * 0.0305% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1632 (8.09, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.609, support = 11.6, residual support = 72.9: T HN LEU 71 - HN ASP- 70 2.42 +/- 0.08 99.982% * 98.6894% (0.61 10.00 11.65 72.89) = 100.000% kept T HN ASP- 54 - HN ASP- 70 17.83 +/- 1.44 0.001% * 0.9274% (0.57 10.00 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 70 11.41 +/- 0.69 0.010% * 0.0562% (0.35 1.00 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 70 12.70 +/- 1.37 0.007% * 0.0479% (0.30 1.00 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 70 25.95 +/- 3.48 0.000% * 0.1650% (0.10 10.00 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 70 39.91 +/- 8.81 0.000% * 0.0776% (0.48 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 70 72.54 +/-12.44 0.000% * 0.0365% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1633 (7.67, 8.26, 123.21 ppm): 2 chemical-shift based assignments, quality = 0.609, support = 9.02, residual support = 36.0: T HN GLY 72 - HN ASP- 70 3.99 +/- 0.13 99.953% * 99.9029% (0.61 10.00 9.02 35.95) = 100.000% kept HN LYS+ 33 - HN ASP- 70 14.47 +/- 0.79 0.047% * 0.0971% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1634 (6.44, 8.26, 123.21 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 1.5, residual support = 1.5: QE TYR 5 - HN ASP- 70 4.93 +/- 0.40 100.000% *100.0000% (0.65 1.50 1.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1635 (4.67, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.321, support = 5.66, residual support = 49.7: HA SER 67 - HN ASP- 70 4.44 +/- 0.16 95.262% * 97.8139% (0.32 5.66 49.74) = 99.974% kept HA SER 27 - HN ASP- 70 7.85 +/- 0.78 3.824% * 0.5689% (0.53 0.02 0.02) = 0.023% HA LEU 61 - HN ASP- 70 11.23 +/- 1.55 0.534% * 0.3458% (0.32 0.02 0.02) = 0.002% HA ASP- 63 - HN ASP- 70 11.62 +/- 0.80 0.334% * 0.1582% (0.15 0.02 0.02) = 0.001% HA ARG+ 47 - HN ASP- 70 16.69 +/- 0.99 0.036% * 0.1975% (0.18 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 70 21.56 +/- 0.74 0.007% * 0.6964% (0.65 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 70 26.03 +/- 2.07 0.003% * 0.2193% (0.20 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1636 (4.77, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1637 (7.15, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.412, support = 0.02, residual support = 0.02: HH2 TRP 117 - HN VAL 73 69.66 +/-14.50 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 64.16 A, eliminated. Peak unassigned. Peak 1638 (6.70, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.703, support = 3.77, residual support = 37.3: QD TYR 5 - HN VAL 73 4.64 +/- 0.57 98.961% * 99.6897% (0.70 3.77 37.29) = 99.997% kept QD PHE 51 - HN VAL 73 10.32 +/- 0.45 1.039% * 0.3103% (0.41 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1639 (6.70, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.679, support = 2.73, residual support = 8.18: QD TYR 5 - HN GLY 72 5.77 +/- 0.69 98.224% * 99.5714% (0.68 2.73 8.18) = 99.992% kept QD PHE 51 - HN GLY 72 11.92 +/- 0.50 1.776% * 0.4286% (0.40 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 3 structures by 0.35 A, kept. Peak 1640 (7.15, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.237, support = 0.02, residual support = 0.02: QD PHE 91 - HN GLY 72 20.75 +/- 3.80 98.748% * 25.5614% (0.22 0.02 0.02) = 96.439% kept HH2 TRP 117 - HN GLY 72 70.36 +/-14.26 1.252% * 74.4386% (0.65 0.02 0.02) = 3.561% kept Distance limit 5.49 A violated in 20 structures by 15.20 A, eliminated. Peak unassigned. Peak 1641 (8.26, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 10.4, residual support = 57.9: T HN ASP- 70 - HN LYS+ 69 2.49 +/- 0.09 99.997% * 99.7682% (0.99 10.00 10.36 57.94) = 100.000% kept HN ASP- 52 - HN LYS+ 69 15.14 +/- 0.71 0.002% * 0.0606% (0.60 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN LYS+ 69 18.59 +/- 1.20 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LYS+ 69 26.57 +/- 1.97 0.000% * 0.0946% (0.93 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 69 50.82 +/-11.53 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LYS+ 69 32.56 +/- 7.24 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1642 (8.10, 8.45, 118.33 ppm): 7 chemical-shift based assignments, quality = 0.811, support = 7.89, residual support = 15.4: HN LEU 71 - HN LYS+ 69 3.38 +/- 0.10 91.221% * 77.6156% (0.83 7.93 15.62) = 97.438% kept HN GLY 25 - HN LYS+ 69 5.06 +/- 0.29 8.656% * 21.5034% (0.27 6.60 5.18) = 2.562% kept HN THR 2 - HN LYS+ 69 11.25 +/- 1.13 0.091% * 0.2263% (0.95 0.02 0.02) = 0.000% HN GLU- 8 - HN LYS+ 69 13.17 +/- 0.55 0.027% * 0.1422% (0.60 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 69 17.76 +/- 1.23 0.005% * 0.0724% (0.30 0.02 0.02) = 0.000% HN THR 106 - HN LYS+ 69 39.28 +/- 8.90 0.001% * 0.2298% (0.97 0.02 0.02) = 0.000% HN LYS+ 119 - HN LYS+ 69 72.14 +/-12.46 0.000% * 0.2103% (0.89 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.69, 8.45, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 9.3, residual support = 31.5: T HN SER 67 - HN LYS+ 69 4.42 +/- 0.20 99.953% * 99.8996% (0.99 10.00 9.30 31.48) = 100.000% kept HN ALA 81 - HN LYS+ 69 16.55 +/- 0.84 0.039% * 0.0868% (0.86 1.00 0.02 0.02) = 0.000% HN VAL 84 - HN LYS+ 69 21.23 +/- 0.87 0.009% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1644 (8.69, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.937, support = 8.15, residual support = 38.1: HN SER 67 - HN LEU 68 4.52 +/- 0.17 99.882% * 99.7538% (0.94 8.15 38.11) = 100.000% kept HN ALA 81 - HN LEU 68 14.71 +/- 1.09 0.099% * 0.2129% (0.81 0.02 0.02) = 0.000% HN VAL 84 - HN LEU 68 19.08 +/- 1.03 0.020% * 0.0332% (0.13 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1645 (8.31, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.66, support = 0.0199, residual support = 0.0199: T HN GLN 56 - HN ASP- 75 14.86 +/- 0.98 6.005% * 68.1322% (0.79 10.00 0.02 0.02) = 69.992% kept HN GLU- 3 - HN ASP- 75 9.15 +/- 1.07 85.605% * 1.4285% (0.17 1.00 0.02 0.02) = 20.921% kept HN LEU 28 - HN ASP- 75 14.98 +/- 0.93 4.981% * 7.7161% (0.89 1.00 0.02 0.02) = 6.575% kept HN MET 102 - HN ASP- 75 33.35 +/- 9.31 1.155% * 5.2767% (0.61 1.00 0.02 0.02) = 1.043% kept HN VAL 39 - HN ASP- 75 21.32 +/- 0.95 0.621% * 7.9954% (0.93 1.00 0.02 0.02) = 0.850% kept HN GLU- 101 - HN ASP- 75 31.88 +/- 8.46 0.681% * 2.7824% (0.32 1.00 0.02 0.02) = 0.324% HN ASP- 83 - HN ASP- 75 23.00 +/- 0.52 0.381% * 2.7824% (0.32 1.00 0.02 0.02) = 0.181% HN SER 103 - HN ASP- 75 35.24 +/- 9.62 0.547% * 1.1039% (0.13 1.00 0.02 0.02) = 0.103% HN ASP- 112 - HN ASP- 75 56.30 +/-13.86 0.023% * 2.7824% (0.32 1.00 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 19 structures by 3.42 A, eliminated. Peak unassigned. Peak 1646 (5.40, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.871, support = 4.22, residual support = 10.3: HA TYR 5 - HN GLY 76 4.64 +/- 0.52 94.999% * 99.6748% (0.87 4.22 10.26) = 99.983% kept HA LYS+ 21 - HN GLY 76 7.68 +/- 0.47 5.001% * 0.3252% (0.60 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1647 (4.99, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.173, support = 3.47, residual support = 17.0: HA ASP- 6 - HN GLY 76 5.32 +/- 0.52 99.882% * 98.8157% (0.17 3.47 16.99) = 99.999% kept HA PHE 16 - HN GLY 76 17.03 +/- 1.37 0.118% * 1.1843% (0.36 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.14 A, kept. Peak 1648 (8.12, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.846, support = 0.0199, residual support = 0.0199: HN GLU- 8 - HN GLY 76 7.27 +/- 0.44 86.962% * 21.0415% (0.87 0.02 0.02) = 92.450% kept HN GLY 25 - HN GLY 76 12.56 +/- 0.36 3.459% * 16.8862% (0.70 0.02 0.02) = 2.951% kept HN THR 2 - HN GLY 76 14.96 +/- 1.48 1.869% * 16.8862% (0.70 0.02 0.02) = 1.595% kept HN TYR 100 - HN GLY 76 29.11 +/- 8.27 3.193% * 8.6697% (0.36 0.02 0.02) = 1.399% kept HN LEU 71 - HN GLY 76 12.28 +/- 0.43 3.999% * 6.5088% (0.27 0.02 0.02) = 1.315% kept HN THR 106 - HN GLY 76 40.43 +/-12.49 0.517% * 11.0950% (0.46 0.02 0.02) = 0.290% HN LYS+ 119 - HN GLY 76 73.45 +/-15.02 0.000% * 18.9126% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 19 structures by 1.59 A, eliminated. Peak unassigned. Peak 1649 (8.12, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.916, support = 0.02, residual support = 0.02: HN GLU- 8 - HN TYR 77 6.85 +/- 0.42 94.502% * 21.8934% (0.92 0.02 0.02) = 95.541% kept HN GLY 25 - HN TYR 77 12.71 +/- 0.42 2.498% * 23.2472% (0.98 0.02 0.02) = 2.682% kept HN TYR 100 - HN TYR 77 28.85 +/- 7.66 1.328% * 16.2913% (0.69 0.02 0.02) = 0.999% kept HN THR 2 - HN TYR 77 15.91 +/- 1.55 0.991% * 12.4779% (0.52 0.02 0.02) = 0.571% kept HN THR 106 - HN TYR 77 40.44 +/-12.14 0.679% * 6.5942% (0.28 0.02 0.02) = 0.207% HN LYS+ 119 - HN TYR 77 73.35 +/-14.89 0.000% * 15.3425% (0.65 0.02 0.02) = 0.000% HN ALA 116 - HN TYR 77 65.92 +/-14.14 0.001% * 4.1535% (0.17 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 19 structures by 1.61 A, eliminated. Peak unassigned. Peak 1650 (4.89, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.976, support = 0.02, residual support = 0.02: HA GLU- 60 - HN TYR 77 12.78 +/- 1.54 93.035% * 81.6578% (0.99 0.02 0.02) = 98.346% kept HA ASP- 83 - HN TYR 77 20.37 +/- 0.40 6.965% * 18.3422% (0.22 0.02 0.02) = 1.654% kept Distance limit 5.21 A violated in 20 structures by 7.41 A, eliminated. Peak unassigned. Peak 1651 (4.89, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.445, support = 0.02, residual support = 0.02: HA GLU- 60 - HN ARG+ 78 10.59 +/- 1.37 39.664% * 57.2600% (0.55 0.02 0.02) = 74.889% kept HA ASP- 54 - HN ARG+ 78 9.75 +/- 1.37 58.350% * 12.0057% (0.12 0.02 0.02) = 23.099% kept HA ASP- 83 - HN ARG+ 78 17.48 +/- 0.29 1.986% * 30.7343% (0.30 0.02 0.02) = 2.012% kept Distance limit 5.50 A violated in 19 structures by 3.28 A, eliminated. Peak unassigned. Peak 1652 (6.70, 8.80, 119.90 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 3.43, residual support = 48.0: QD PHE 51 - HN ARG+ 78 5.29 +/- 0.84 94.644% * 98.7420% (0.15 3.43 48.04) = 99.928% kept QD TYR 5 - HN ARG+ 78 8.91 +/- 0.32 5.356% * 1.2580% (0.32 0.02 0.02) = 0.072% Distance limit 5.50 A violated in 2 structures by 0.25 A, kept. Peak 1653 (9.18, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.591, support = 6.18, residual support = 73.7: T HN ILE 79 - HN ARG+ 78 4.36 +/- 0.07 100.000% *100.0000% (0.59 10.00 6.18 73.71) = 100.000% kept Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.82, 9.19, 127.38 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 6.18, residual support = 73.7: T HN ARG+ 78 - HN ILE 79 4.36 +/- 0.07 99.832% * 99.9051% (0.68 10.00 6.18 73.71) = 100.000% kept HN THR 62 - HN ILE 79 13.44 +/- 1.70 0.168% * 0.0949% (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 1655 (8.11, 8.80, 119.90 ppm): 8 chemical-shift based assignments, quality = 0.572, support = 3.09, residual support = 9.13: HN GLU- 8 - HN ARG+ 78 5.58 +/- 0.46 88.270% * 96.9543% (0.57 3.09 9.13) = 99.980% kept HN ASP- 54 - HN ARG+ 78 8.26 +/- 0.76 9.949% * 0.0980% (0.09 0.02 0.02) = 0.011% HN LEU 71 - HN ARG+ 78 12.25 +/- 0.68 0.932% * 0.4099% (0.37 0.02 0.02) = 0.004% HN THR 106 - HN ARG+ 78 39.77 +/-12.13 0.404% * 0.5798% (0.53 0.02 0.02) = 0.003% HN GLY 25 - HN ARG+ 78 15.60 +/- 0.57 0.209% * 0.3809% (0.35 0.02 0.02) = 0.001% HN THR 2 - HN ARG+ 78 20.02 +/- 1.51 0.055% * 0.7097% (0.65 0.02 0.02) = 0.000% HN TYR 100 - HN ARG+ 78 27.84 +/- 7.42 0.180% * 0.1433% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HN ARG+ 78 72.25 +/-15.50 0.000% * 0.7241% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.22 A, kept. Peak 1656 (7.30, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.68, support = 4.88, residual support = 52.6: HE1 HIS 80 - HN ALA 81 5.19 +/- 0.55 77.976% * 98.4053% (0.68 4.89 52.81) = 99.693% kept HN THR 14 - HN ALA 81 7.16 +/- 1.04 16.884% * 1.3552% (0.49 0.09 0.02) = 0.297% QE PHE 91 - HN ALA 81 12.57 +/- 3.91 4.853% * 0.1540% (0.26 0.02 0.02) = 0.010% HN ASP- 63 - HN ALA 81 13.83 +/- 1.01 0.286% * 0.0855% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 1657 (4.94, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 4.45, residual support = 11.5: HA ILE 48 - HN VAL 82 4.51 +/- 0.40 99.762% * 99.2569% (0.57 4.45 11.49) = 99.999% kept HA GLU- 19 - HN VAL 82 13.47 +/- 1.14 0.187% * 0.5516% (0.71 0.02 0.02) = 0.001% HA ASP- 6 - HN VAL 82 16.32 +/- 0.70 0.051% * 0.1915% (0.25 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 1 structures by 0.20 A, kept. Peak 1658 (6.70, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.432, support = 5.52, residual support = 71.9: QD TYR 5 - HN VAL 4 4.19 +/- 0.38 99.982% * 99.8346% (0.43 5.52 71.87) = 100.000% kept QD PHE 51 - HN VAL 4 17.91 +/- 0.87 0.018% * 0.1654% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1659 (8.34, 8.34, 123.76 ppm): 1 diagonal assignment: HN ASP- 83 - HN ASP- 83 (0.88) kept Peak 1660 (8.61, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 4.34, residual support = 26.0: HN VAL 82 - HN ASP- 83 4.44 +/- 0.09 99.744% * 94.1531% (0.79 1.00 4.34 25.97) = 99.992% kept T HN LEU 61 - HN ASP- 83 13.38 +/- 1.23 0.155% * 4.8249% (0.88 10.00 0.02 0.02) = 0.008% HN LEU 57 - HN ASP- 83 17.24 +/- 1.16 0.032% * 0.4039% (0.74 1.00 0.02 0.02) = 0.000% HN GLU- 19 - HN ASP- 83 15.36 +/- 1.30 0.067% * 0.1344% (0.25 1.00 0.02 0.02) = 0.000% HN MET 1 - HN ASP- 83 30.92 +/- 2.06 0.001% * 0.4836% (0.88 1.00 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1661 (8.20, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.673, support = 3.33, residual support = 7.55: T HN GLY 86 - HN VAL 84 3.89 +/- 0.39 80.508% * 85.9457% (0.67 10.00 3.33 7.72) = 96.652% kept HN GLY 87 - HN VAL 84 5.18 +/- 0.65 18.638% * 12.8580% (0.64 1.00 3.15 2.68) = 3.347% kept T HN GLY 64 - HN VAL 84 14.59 +/- 1.28 0.047% * 0.8595% (0.67 10.00 0.02 0.02) = 0.001% HN ASP- 93 - HN VAL 84 12.41 +/- 3.68 0.689% * 0.0347% (0.27 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN VAL 84 14.24 +/- 1.09 0.043% * 0.0901% (0.71 1.00 0.02 0.02) = 0.000% HN MET 96 - HN VAL 84 16.07 +/- 4.05 0.054% * 0.0504% (0.40 1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN VAL 84 19.58 +/- 4.95 0.021% * 0.0422% (0.33 1.00 0.02 0.02) = 0.000% HN GLY 108 - HN VAL 84 38.86 +/- 8.07 0.000% * 0.0422% (0.33 1.00 0.02 0.02) = 0.000% HN ARG+ 115 - HN VAL 84 55.95 +/-11.18 0.000% * 0.0773% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1662 (4.54, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 6.45, residual support = 56.5: HA SER 45 - HN VAL 84 4.29 +/- 0.22 95.002% * 98.3891% (0.86 6.45 56.52) = 99.991% kept HB THR 10 - HN VAL 84 9.56 +/- 1.41 1.904% * 0.1763% (0.50 0.02 0.29) = 0.004% HA PHE 91 - HN VAL 84 10.86 +/- 2.14 0.740% * 0.3087% (0.87 0.02 1.30) = 0.002% HA THR 41 - HN VAL 84 9.96 +/- 1.04 0.753% * 0.2015% (0.57 0.02 3.47) = 0.002% HB THR 11 - HN VAL 84 10.26 +/- 1.24 0.769% * 0.0777% (0.22 0.02 0.02) = 0.001% HA ASP- 93 - HN VAL 84 12.26 +/- 3.80 0.788% * 0.0481% (0.14 0.02 0.02) = 0.000% HA TYR 100 - HN VAL 84 22.04 +/- 4.45 0.026% * 0.2601% (0.74 0.02 0.02) = 0.000% HA LYS+ 20 - HN VAL 84 19.22 +/- 1.11 0.013% * 0.3006% (0.85 0.02 0.02) = 0.000% HA PRO 23 - HN VAL 84 22.50 +/- 0.84 0.005% * 0.2380% (0.67 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1663 (4.51, 8.65, 116.66 ppm): 11 chemical-shift based assignments, quality = 0.337, support = 5.24, residual support = 32.5: HA SER 45 - HN THR 85 4.55 +/- 0.52 85.826% * 94.7596% (0.34 5.25 32.58) = 99.909% kept HA ASP- 93 - HN THR 85 12.44 +/- 4.30 3.630% * 0.7227% (0.67 0.02 0.02) = 0.032% HA ASP- 90 - HN THR 85 9.92 +/- 2.68 5.072% * 0.3313% (0.31 0.02 0.02) = 0.021% HA THR 41 - HN THR 85 9.37 +/- 1.28 1.823% * 0.6990% (0.65 0.02 0.02) = 0.016% HB THR 11 - HN THR 85 11.70 +/- 1.75 0.908% * 0.7899% (0.74 0.02 0.02) = 0.009% HA PHE 91 - HN THR 85 10.85 +/- 2.41 1.405% * 0.3313% (0.31 0.02 0.02) = 0.006% HA THR 14 - HN THR 85 12.82 +/- 1.61 0.709% * 0.4888% (0.46 0.02 0.02) = 0.004% HA MET 96 - HN THR 85 17.03 +/- 5.08 0.370% * 0.6453% (0.60 0.02 0.02) = 0.003% HA THR 62 - HN THR 85 13.77 +/- 2.32 0.239% * 0.2241% (0.21 0.02 0.02) = 0.001% HA LYS+ 20 - HN THR 85 20.79 +/- 1.23 0.013% * 0.3923% (0.37 0.02 0.02) = 0.000% HA PRO 23 - HN THR 85 24.28 +/- 0.83 0.005% * 0.6159% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1664 (4.68, 7.62, 112.95 ppm): 7 chemical-shift based assignments, quality = 0.535, support = 3.31, residual support = 55.4: HA ASN 88 - HD21 ASN 88 4.12 +/- 0.82 99.732% * 97.0960% (0.54 3.31 55.40) = 99.999% kept HA MET 18 - HD21 ASN 88 18.76 +/- 4.75 0.068% * 0.9143% (0.84 0.02 0.02) = 0.001% HA LEU 61 - HD21 ASN 88 15.17 +/- 2.51 0.123% * 0.2152% (0.20 0.02 0.02) = 0.000% HA ASP- 63 - HD21 ASN 88 17.61 +/- 3.15 0.054% * 0.4705% (0.43 0.02 0.02) = 0.000% HA SER 27 - HD21 ASN 88 21.04 +/- 1.59 0.009% * 0.9580% (0.87 0.02 0.02) = 0.000% HA SER 67 - HD21 ASN 88 22.42 +/- 1.82 0.007% * 0.2152% (0.20 0.02 0.02) = 0.000% HA ASP- 52 - HD21 ASN 88 22.81 +/- 2.68 0.007% * 0.1308% (0.12 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1665 (4.79, 7.62, 112.95 ppm): 1 chemical-shift based assignment, quality = 0.571, support = 0.02, residual support = 0.02: HA GLN 49 - HD21 ASN 88 13.70 +/- 2.41 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.36 A violated in 20 structures by 8.34 A, eliminated. Peak unassigned. Peak 1666 (4.49, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.818, support = 1.5, residual support = 6.83: HA ALA 13 - HD21 ASN 88 9.79 +/- 4.67 28.003% * 72.3583% (0.87 2.00 9.17) = 66.376% kept HA ASP- 90 - HD21 ASN 88 6.29 +/- 2.54 57.445% * 16.6136% (0.74 0.54 2.37) = 31.263% kept HA THR 14 - HD21 ASN 88 12.61 +/- 5.33 7.740% * 9.0756% (0.57 0.38 0.18) = 2.301% kept HB THR 11 - HD21 ASN 88 11.96 +/- 4.22 3.587% * 0.1643% (0.20 0.02 0.02) = 0.019% HA ASP- 93 - HD21 ASN 88 11.08 +/- 2.95 1.778% * 0.2518% (0.30 0.02 0.02) = 0.015% HA THR 62 - HD21 ASN 88 15.05 +/- 3.41 0.571% * 0.6983% (0.84 0.02 0.02) = 0.013% HA ASP- 44 - HD21 ASN 88 12.07 +/- 1.67 0.624% * 0.5071% (0.61 0.02 0.02) = 0.010% HA MET 96 - HD21 ASN 88 16.27 +/- 3.87 0.253% * 0.3310% (0.40 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1667 (4.49, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.829, support = 2.61, residual support = 6.96: HA ALA 13 - HD22 ASN 88 9.60 +/- 4.81 27.170% * 69.8502% (0.88 3.42 9.17) = 69.293% kept HA ASP- 90 - HD22 ASN 88 6.43 +/- 2.52 53.264% * 13.0446% (0.75 0.75 2.37) = 25.369% kept HA THR 14 - HD22 ASN 88 12.33 +/- 5.55 10.874% * 10.7568% (0.58 0.80 0.18) = 4.271% kept HB THR 11 - HD22 ASN 88 11.81 +/- 4.47 5.348% * 5.3396% (0.20 1.15 0.02) = 1.043% kept HA ASP- 93 - HD22 ASN 88 11.31 +/- 3.04 2.004% * 0.1421% (0.31 0.02 0.02) = 0.010% HA ASP- 44 - HD22 ASN 88 12.25 +/- 2.07 0.609% * 0.2861% (0.62 0.02 0.02) = 0.006% HA THR 62 - HD22 ASN 88 15.43 +/- 3.40 0.317% * 0.3940% (0.85 0.02 0.02) = 0.005% HA MET 96 - HD22 ASN 88 16.28 +/- 4.08 0.415% * 0.1867% (0.40 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1668 (4.68, 6.92, 112.94 ppm): 7 chemical-shift based assignments, quality = 0.546, support = 3.31, residual support = 55.4: HA ASN 88 - HD22 ASN 88 4.64 +/- 0.57 99.584% * 97.0960% (0.55 3.31 55.40) = 99.998% kept HA MET 18 - HD22 ASN 88 18.56 +/- 5.06 0.131% * 0.9143% (0.85 0.02 0.02) = 0.001% HA ASP- 63 - HD22 ASN 88 18.02 +/- 3.10 0.095% * 0.4705% (0.44 0.02 0.02) = 0.000% HA LEU 61 - HD22 ASN 88 15.53 +/- 2.42 0.154% * 0.2152% (0.20 0.02 0.02) = 0.000% HA SER 27 - HD22 ASN 88 21.23 +/- 1.91 0.015% * 0.9580% (0.89 0.02 0.02) = 0.000% HA SER 67 - HD22 ASN 88 22.62 +/- 1.87 0.011% * 0.2152% (0.20 0.02 0.02) = 0.000% HA ASP- 52 - HD22 ASN 88 22.95 +/- 2.67 0.010% * 0.1308% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1669 (4.80, 6.92, 112.94 ppm): 1 chemical-shift based assignment, quality = 0.807, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 88 14.00 +/- 2.23 100.000% *100.0000% (0.81 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.50 A, eliminated. Peak unassigned. Peak 1670 (4.81, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.53, support = 0.02, residual support = 7.58: HA ASN 12 - HN ASN 88 9.21 +/- 2.78 86.938% * 18.2426% (0.22 0.02 12.67) = 59.761% kept HA GLN 49 - HN ASN 88 14.49 +/- 1.40 13.062% * 81.7574% (0.99 0.02 0.02) = 40.239% kept Distance limit 3.94 A violated in 19 structures by 4.94 A, eliminated. Peak unassigned. Peak 1671 (6.91, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.758, support = 3.62, residual support = 55.4: HD22 ASN 88 - HN ASN 88 4.41 +/- 1.08 99.922% * 99.2418% (0.76 3.62 55.40) = 100.000% kept HN GLY 59 - HN ASN 88 18.12 +/- 1.78 0.048% * 0.5987% (0.83 0.02 0.02) = 0.000% QD TYR 22 - HN ASN 88 18.94 +/- 1.22 0.030% * 0.1596% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1672 (7.16, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.521, support = 0.02, residual support = 0.02: QD PHE 91 - HN ASN 88 7.25 +/- 1.73 99.954% * 35.2820% (0.52 0.02 0.02) = 99.915% kept HH2 TRP 117 - HN ASN 88 61.96 +/-16.46 0.046% * 64.7180% (0.96 0.02 0.02) = 0.085% Distance limit 5.50 A violated in 15 structures by 1.96 A, eliminated. Peak unassigned. Peak 1673 (8.27, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.152, support = 4.58, residual support = 16.0: T HN ASP- 90 - HN GLU- 89 3.04 +/- 0.81 99.963% * 97.4741% (0.15 10.00 4.58 16.04) = 100.000% kept T HN ASP- 70 - HN GLU- 89 26.48 +/- 2.49 0.001% * 1.4934% (0.23 10.00 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 15 15.73 +/- 5.21 0.022% * 0.0349% (0.05 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN GLU- 89 23.07 +/- 3.45 0.002% * 0.1662% (0.26 1.00 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 15 29.20 +/-10.52 0.005% * 0.0504% (0.08 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 89 27.55 +/- 6.30 0.001% * 0.1406% (0.22 1.00 0.02 0.02) = 0.000% T HN ASP- 70 - HN ASP- 15 27.36 +/- 0.76 0.000% * 0.5352% (0.08 10.00 0.02 0.02) = 0.000% HN ASP- 55 - HN ASP- 15 22.18 +/- 2.86 0.002% * 0.0595% (0.09 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 89 21.92 +/- 3.36 0.002% * 0.0335% (0.05 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN ASP- 15 21.22 +/- 1.95 0.002% * 0.0120% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 1674 (8.14, 8.14, 121.54 ppm): 2 diagonal assignments: HN TYR 100 - HN TYR 100 (0.37) kept HN TYR 107 - HN TYR 107 (0.27) kept Peak 1675 (4.54, 8.14, 121.54 ppm): 14 chemical-shift based assignments, quality = 0.424, support = 4.26, residual support = 52.0: O HA TYR 100 - HN TYR 100 2.71 +/- 0.23 99.981% * 99.0662% (0.42 10.0 4.26 51.95) = 100.000% kept HA PHE 91 - HN TYR 100 18.72 +/- 4.45 0.004% * 0.0835% (0.36 1.0 0.02 0.02) = 0.000% HA THR 41 - HN TYR 100 20.42 +/- 6.06 0.007% * 0.0375% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 100 25.69 +/- 6.71 0.003% * 0.0764% (0.33 1.0 0.02 0.02) = 0.000% HA SER 45 - HN TYR 100 20.18 +/- 6.04 0.003% * 0.0800% (0.34 1.0 0.02 0.02) = 0.000% HB THR 10 - HN TYR 100 22.38 +/- 5.27 0.001% * 0.0835% (0.36 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 107 21.19 +/- 1.75 0.001% * 0.1021% (0.44 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 100 27.46 +/- 6.48 0.000% * 0.0487% (0.21 1.0 0.02 0.02) = 0.000% HA THR 41 - HN TYR 107 34.34 +/- 8.50 0.000% * 0.0387% (0.17 1.0 0.02 0.02) = 0.000% HB THR 10 - HN TYR 107 37.67 +/- 9.26 0.000% * 0.0861% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 107 39.09 +/-10.46 0.000% * 0.0787% (0.34 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 107 36.06 +/- 6.08 0.000% * 0.0861% (0.37 1.0 0.02 0.02) = 0.000% HA SER 45 - HN TYR 107 36.27 +/- 6.51 0.000% * 0.0825% (0.35 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 107 40.89 +/- 9.88 0.000% * 0.0501% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.78, 8.14, 121.54 ppm): 2 chemical-shift based assignments, quality = 0.0662, support = 0.02, residual support = 0.02: HA GLN 49 - HN TYR 100 25.11 +/- 4.56 87.766% * 49.2433% (0.07 0.02 0.02) = 87.437% kept HA GLN 49 - HN TYR 107 40.59 +/- 9.21 12.234% * 50.7567% (0.07 0.02 0.02) = 12.563% kept Distance limit 5.50 A violated in 20 structures by 18.92 A, eliminated. Peak unassigned. Peak 1677 (7.04, 8.14, 121.54 ppm): 4 chemical-shift based assignments, quality = 0.242, support = 4.27, residual support = 52.0: QD TYR 100 - HN TYR 100 3.24 +/- 0.85 99.970% * 99.0592% (0.24 4.27 51.95) = 100.000% kept HD22 ASN 29 - HN TYR 100 22.14 +/- 8.36 0.022% * 0.2278% (0.12 0.02 0.02) = 0.000% QD TYR 100 - HN TYR 107 18.79 +/- 2.00 0.008% * 0.4781% (0.25 0.02 0.02) = 0.000% HD22 ASN 29 - HN TYR 107 37.48 +/- 7.53 0.000% * 0.2348% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1678 (8.10, 8.35, 121.42 ppm): 7 chemical-shift based assignments, quality = 0.365, support = 3.04, residual support = 11.8: T HN THR 106 - HN ASP- 105 3.98 +/- 0.18 99.953% * 98.9478% (0.36 10.00 3.04 11.85) = 100.000% kept HN ASP- 54 - HN ASP- 105 42.10 +/-11.96 0.044% * 0.0634% (0.23 1.00 0.02 0.02) = 0.000% T HN THR 2 - HN ASP- 105 40.99 +/- 9.75 0.000% * 0.7596% (0.28 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 105 37.46 +/- 7.69 0.001% * 0.1044% (0.38 1.00 0.02 0.02) = 0.000% HN GLU- 8 - HN ASP- 105 35.48 +/- 9.68 0.001% * 0.0323% (0.12 1.00 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 105 32.46 +/- 6.55 0.001% * 0.0291% (0.11 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 105 40.46 +/- 5.06 0.000% * 0.0634% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1679 (7.30, 8.18, 110.29 ppm): 4 chemical-shift based assignments, quality = 0.432, support = 0.02, residual support = 0.02: HN THR 14 - HN GLY 108 39.10 +/-12.23 25.348% * 31.2312% (0.45 0.02 0.02) = 33.262% kept HE1 HIS 80 - HN GLY 108 40.86 +/-12.04 18.220% * 43.1050% (0.63 0.02 0.02) = 32.997% kept QE PHE 91 - HN GLY 108 34.70 +/- 6.00 38.961% * 16.5046% (0.24 0.02 0.02) = 27.018% kept HN ASP- 63 - HN GLY 108 41.97 +/- 7.49 17.471% * 9.1591% (0.13 0.02 0.02) = 6.723% kept Distance limit 5.50 A violated in 20 structures by 23.56 A, eliminated. Peak unassigned. Peak 1680 (7.10, 8.18, 110.29 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 4.38, residual support = 18.3: QD TYR 107 - HN GLY 108 3.54 +/- 0.65 100.000% *100.0000% (0.42 4.38 18.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1681 (8.40, 8.40, 122.50 ppm): 2 diagonal assignments: HN ARG+ 110 - HN ARG+ 110 (0.97) kept HN LEU 50 - HN LEU 50 (0.12) kept Peak 1682 (7.99, 8.40, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.673, support = 1.6, residual support = 4.2: T HN LYS+ 109 - HN ARG+ 110 4.36 +/- 0.00 99.630% * 97.3806% (0.67 10.00 1.60 4.20) = 100.000% kept T HN ALA 24 - HN LEU 50 16.01 +/- 0.65 0.042% * 0.4143% (0.23 10.00 0.02 0.02) = 0.000% HN ALA 65 - HN LEU 50 13.19 +/- 1.35 0.171% * 0.0461% (0.26 1.00 0.02 0.02) = 0.000% T HN LYS+ 109 - HN LEU 50 44.87 +/-11.54 0.010% * 0.3174% (0.18 10.00 0.02 0.02) = 0.000% HD21 ASN 12 - HN LEU 50 13.43 +/- 1.35 0.145% * 0.0158% (0.09 1.00 0.02 0.02) = 0.000% T HN ALA 24 - HN ARG+ 110 48.29 +/-11.25 0.001% * 1.5887% (0.88 10.00 0.02 0.02) = 0.000% HN ALA 65 - HN ARG+ 110 45.88 +/- 9.18 0.001% * 0.1768% (0.98 1.00 0.02 0.02) = 0.000% HD21 ASN 12 - HN ARG+ 110 44.23 +/-11.15 0.000% * 0.0604% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1683 (7.31, 8.40, 122.50 ppm): 6 chemical-shift based assignments, quality = 0.123, support = 0.0199, residual support = 7.07: HE1 HIS 80 - HN LEU 50 9.55 +/- 1.40 90.394% * 5.5786% (0.11 0.02 8.43) = 83.836% kept HN THR 14 - HN LEU 50 15.10 +/- 1.22 7.378% * 11.3343% (0.21 0.02 0.02) = 13.902% kept HN THR 41 - HN LEU 50 18.85 +/- 0.85 2.002% * 3.7728% (0.07 0.02 0.02) = 1.256% kept HN THR 14 - HN ARG+ 110 43.90 +/-12.47 0.077% * 43.4584% (0.82 0.02 0.02) = 0.555% kept HE1 HIS 80 - HN ARG+ 110 45.64 +/-12.52 0.080% * 21.3898% (0.40 0.02 0.02) = 0.284% HN THR 41 - HN ARG+ 110 41.72 +/- 9.16 0.070% * 14.4660% (0.27 0.02 0.02) = 0.168% Distance limit 5.44 A violated in 20 structures by 3.95 A, eliminated. Peak unassigned. Peak 1684 (8.11, 8.11, 123.66 ppm): 1 diagonal assignment: HN LYS+ 119 - HN LYS+ 119 (0.96) kept Peak 1685 (8.20, 8.20, 123.95 ppm): 2 diagonal assignments: HN ARG+ 115 - HN ARG+ 115 (0.44) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 1686 (8.07, 8.07, 121.86 ppm): 2 diagonal assignments: HN VAL 114 - HN VAL 114 (0.33) kept HN ASP- 30 - HN ASP- 30 (0.20) kept Peak 1687 (4.77, 8.07, 121.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1688 (4.38, 8.07, 121.86 ppm): 16 chemical-shift based assignments, quality = 0.192, support = 3.99, residual support = 47.1: O HA ASP- 30 - HN ASP- 30 2.83 +/- 0.02 99.850% * 98.0901% (0.19 10.0 3.99 47.09) = 100.000% kept HA ARG+ 110 - HN VAL 114 11.87 +/- 0.94 0.025% * 0.2725% (0.53 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 30 9.27 +/- 0.86 0.095% * 0.0231% (0.05 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 30 13.69 +/- 0.75 0.008% * 0.0930% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN ASP- 30 13.08 +/- 0.40 0.010% * 0.0629% (0.12 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 30 14.30 +/- 2.19 0.009% * 0.0354% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 30 17.99 +/- 1.51 0.002% * 0.0957% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 58 - HN VAL 114 60.65 +/-14.63 0.000% * 0.2538% (0.50 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN VAL 114 60.33 +/-12.45 0.000% * 0.2466% (0.48 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 30 22.36 +/- 0.96 0.000% * 0.0389% (0.08 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN VAL 114 60.77 +/-16.11 0.000% * 0.1032% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN VAL 114 59.09 +/-13.20 0.000% * 0.0938% (0.18 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN VAL 114 53.37 +/- 9.73 0.000% * 0.2601% (0.51 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 30 45.05 +/- 8.87 0.000% * 0.1028% (0.20 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN VAL 114 58.07 +/-11.32 0.000% * 0.0612% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN VAL 114 58.73 +/-12.00 0.000% * 0.1668% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1689 (1.81, 9.47, 119.43 ppm): 6 chemical-shift based assignments, quality = 0.752, support = 1.98, residual support = 3.55: HB2 LEU 35 - HN THR 10 3.93 +/- 1.88 58.469% * 34.0936% (0.75 1.72 2.90) = 54.126% kept HG LEU 35 - HN THR 10 4.48 +/- 1.37 32.781% * 47.5425% (0.75 2.40 2.90) = 42.317% kept HB3 MET 46 - HN THR 10 6.57 +/- 1.18 7.300% * 17.9145% (0.90 0.75 21.39) = 3.551% kept HG2 LYS+ 32 - HN THR 10 9.02 +/- 1.31 0.824% * 0.1765% (0.33 0.02 0.57) = 0.004% HB2 LEU 50 - HN THR 10 11.03 +/- 1.38 0.604% * 0.1290% (0.24 0.02 0.02) = 0.002% QB GLU- 3 - HN THR 10 17.38 +/- 0.88 0.023% * 0.1439% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.06 A, kept. Peak 1690 (2.59, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.692, support = 1.87, residual support = 14.6: QG MET 18 - HN THR 10 7.16 +/- 0.62 46.647% * 58.3729% (0.51 2.52 19.97) = 61.203% kept HB3 HIS 80 - HN THR 10 7.20 +/- 1.69 46.019% * 37.4012% (0.97 0.85 6.04) = 38.687% kept HB3 TYR 5 - HN THR 10 12.71 +/- 0.64 1.919% * 0.8316% (0.92 0.02 0.02) = 0.036% QB ASN 29 - HN THR 10 12.15 +/- 1.17 2.844% * 0.5332% (0.59 0.02 0.02) = 0.034% HB3 ASP- 6 - HN THR 10 12.76 +/- 0.43 1.556% * 0.6038% (0.67 0.02 0.02) = 0.021% HB3 ASP- 93 - HN THR 10 16.63 +/- 3.24 0.451% * 0.8771% (0.97 0.02 0.02) = 0.009% HB3 ASP- 75 - HN THR 10 16.28 +/- 0.73 0.376% * 0.8115% (0.90 0.02 0.02) = 0.007% QE LYS+ 99 - HN THR 10 20.66 +/- 4.82 0.188% * 0.5687% (0.63 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 12 structures by 0.91 A, kept. Peak 1691 (1.34, 9.13, 124.51 ppm): 24 chemical-shift based assignments, quality = 0.674, support = 3.76, residual support = 32.9: HB2 LYS+ 20 - HN ILE 9 4.89 +/- 0.88 17.425% * 38.8643% (0.99 2.87 26.00) = 56.857% kept HG3 ARG+ 47 - HN ILE 48 4.03 +/- 0.59 45.880% * 6.3108% (0.06 7.33 56.11) = 24.308% kept HG2 LYS+ 20 - HN ILE 9 5.23 +/- 0.95 13.260% * 7.2473% (0.41 1.30 26.00) = 8.068% kept HB3 LEU 35 - HN ILE 9 6.99 +/- 0.73 2.399% * 20.6331% (0.83 1.82 1.23) = 4.156% kept QG2 THR 10 - HN ILE 9 6.38 +/- 0.45 2.857% * 15.0284% (0.29 3.77 62.77) = 3.605% kept HB3 LEU 7 - HN ILE 9 6.28 +/- 0.37 3.236% * 10.0417% (0.56 1.31 0.91) = 2.728% kept QG2 THR 10 - HN ILE 48 6.96 +/- 1.35 7.153% * 0.4515% (0.02 1.43 0.27) = 0.271% HB3 LEU 28 - HN ILE 48 8.41 +/- 1.39 1.732% * 0.0215% (0.08 0.02 0.02) = 0.003% HG LEU 28 - HN ILE 48 6.77 +/- 1.49 5.174% * 0.0038% (0.01 0.02 0.02) = 0.002% HG3 ARG+ 47 - HN ILE 9 13.44 +/- 0.91 0.035% * 0.2174% (0.80 0.02 0.02) = 0.001% HB3 LEU 35 - HN ILE 48 9.01 +/- 0.63 0.423% * 0.0180% (0.07 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ILE 9 13.75 +/- 0.64 0.029% * 0.1663% (0.61 0.02 0.02) = 0.000% HB3 LEU 28 - HN ILE 9 14.91 +/- 0.74 0.018% * 0.2709% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 9 14.98 +/- 0.87 0.018% * 0.1322% (0.48 0.02 0.02) = 0.000% HB3 LEU 7 - HN ILE 48 11.00 +/- 0.57 0.130% * 0.0122% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 11.03 +/- 0.93 0.108% * 0.0132% (0.05 0.02 0.02) = 0.000% HG LEU 28 - HN ILE 9 13.94 +/- 1.49 0.028% * 0.0475% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ILE 48 13.81 +/- 0.94 0.028% * 0.0215% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 48 12.78 +/- 0.80 0.046% * 0.0105% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ILE 48 14.49 +/- 0.96 0.021% * 0.0088% (0.03 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 9 38.78 +/-10.43 0.000% * 0.2174% (0.80 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 48 38.76 +/- 8.31 0.001% * 0.0172% (0.06 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 9 65.47 +/-13.80 0.000% * 0.2268% (0.83 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 64.63 +/-13.00 0.000% * 0.0180% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1692 (1.13, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 3.71, residual support = 17.2: HB3 LYS+ 20 - HN LEU 7 5.55 +/- 0.45 53.516% * 51.9499% (0.93 3.39 17.61) = 74.340% kept HG3 LYS+ 20 - HN LEU 7 6.48 +/- 0.58 23.067% * 35.0677% (0.40 5.37 17.61) = 21.630% kept HG3 ARG+ 78 - HN LEU 7 7.35 +/- 0.80 12.743% * 11.6179% (0.93 0.76 8.19) = 3.959% kept HB3 LEU 68 - HN LEU 7 8.17 +/- 0.59 5.581% * 0.3065% (0.93 0.02 0.02) = 0.046% QG2 THR 2 - HN LEU 7 11.18 +/- 0.94 0.883% * 0.3175% (0.97 0.02 0.02) = 0.007% QG2 THR 10 - HN LEU 7 10.78 +/- 0.51 1.009% * 0.2767% (0.84 0.02 0.02) = 0.007% QG2 THR 11 - HN LEU 7 9.65 +/- 1.09 2.223% * 0.0980% (0.30 0.02 0.02) = 0.006% QG2 THR 14 - HN LEU 7 11.86 +/- 0.88 0.572% * 0.3168% (0.97 0.02 0.02) = 0.005% HG3 LYS+ 32 - HN LEU 7 12.80 +/- 0.93 0.407% * 0.0490% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1693 (1.50, 9.24, 123.98 ppm): 8 chemical-shift based assignments, quality = 0.501, support = 2.83, residual support = 43.9: QD LYS+ 21 - HN ASP- 6 4.77 +/- 1.02 75.939% * 65.0591% (0.54 2.77 43.94) = 87.301% kept HB2 LYS+ 21 - HN ASP- 6 6.48 +/- 0.72 22.884% * 31.3674% (0.22 3.25 43.94) = 12.684% kept HG12 ILE 9 - HN ASP- 6 11.26 +/- 0.87 0.674% * 0.7595% (0.88 0.02 0.02) = 0.009% HB3 LYS+ 58 - HN ASP- 6 12.85 +/- 1.29 0.355% * 0.6633% (0.76 0.02 0.02) = 0.004% QD LYS+ 32 - HN ASP- 6 15.88 +/- 0.89 0.081% * 0.6472% (0.75 0.02 0.02) = 0.001% QG LYS+ 33 - HN ASP- 6 17.48 +/- 0.82 0.044% * 0.5922% (0.68 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN ASP- 6 19.58 +/- 0.64 0.022% * 0.6721% (0.78 0.02 0.02) = 0.000% QD LYS+ 118 - HN ASP- 6 65.07 +/-12.52 0.000% * 0.2392% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1694 (1.89, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 5.83, residual support = 39.6: HG3 GLU- 3 - HN VAL 4 4.04 +/- 0.74 98.587% * 98.0770% (0.88 5.83 39.58) = 99.998% kept HB2 LYS+ 69 - HN VAL 4 8.87 +/- 0.73 1.311% * 0.1048% (0.27 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN VAL 4 16.14 +/- 0.89 0.033% * 0.1787% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN VAL 4 18.05 +/- 0.66 0.016% * 0.2595% (0.68 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 4 17.27 +/- 1.84 0.027% * 0.0944% (0.25 0.02 0.02) = 0.000% QB GLU- 101 - HN VAL 4 28.56 +/- 7.71 0.005% * 0.3212% (0.84 0.02 0.02) = 0.000% HB VAL 39 - HN VAL 4 21.71 +/- 1.28 0.005% * 0.2595% (0.68 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 4 26.12 +/- 6.17 0.004% * 0.2060% (0.54 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 4 25.06 +/- 4.57 0.004% * 0.1396% (0.36 0.02 0.02) = 0.000% QB GLU- 89 - HN VAL 4 27.86 +/- 2.67 0.001% * 0.2836% (0.74 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 4 22.57 +/- 1.21 0.005% * 0.0756% (0.20 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.07 A, kept. Peak 1695 (2.20, 8.37, 123.75 ppm): 12 chemical-shift based assignments, quality = 0.738, support = 4.86, residual support = 39.4: HG2 GLU- 3 - HN VAL 4 4.29 +/- 0.61 89.310% * 80.6119% (0.74 4.90 39.58) = 98.652% kept HG2 PRO 23 - HN VAL 4 7.12 +/- 0.60 5.695% * 17.0252% (0.50 1.53 29.36) = 1.329% kept HB2 LEU 68 - HN VAL 4 8.22 +/- 0.65 2.262% * 0.2547% (0.57 0.02 0.02) = 0.008% HB2 MET 26 - HN VAL 4 8.90 +/- 0.33 1.315% * 0.3008% (0.68 0.02 0.02) = 0.005% HG LEU 68 - HN VAL 4 9.21 +/- 0.76 1.301% * 0.3008% (0.68 0.02 0.02) = 0.005% HG3 GLU- 19 - HN VAL 4 14.28 +/- 0.62 0.078% * 0.2547% (0.57 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 4 21.60 +/- 0.99 0.006% * 0.3724% (0.84 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 4 26.22 +/- 6.16 0.007% * 0.1765% (0.40 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 4 28.69 +/- 7.47 0.005% * 0.2071% (0.47 0.02 0.02) = 0.000% HG2 GLN 49 - HN VAL 4 21.09 +/- 1.05 0.008% * 0.1343% (0.30 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 4 27.28 +/- 2.77 0.002% * 0.3008% (0.68 0.02 0.02) = 0.000% HB2 GLU- 36 - HN VAL 4 20.50 +/- 0.56 0.009% * 0.0607% (0.14 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.16 A, kept. Peak 1696 (4.17, 8.35, 109.39 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 1.4, residual support = 15.7: HB THR 14 - HN THR 11 5.07 +/- 1.46 89.221% * 91.9078% (0.89 1.40 15.72) = 99.834% kept HA GLU- 89 - HN THR 11 12.69 +/- 3.75 6.593% * 1.3811% (0.94 0.02 0.02) = 0.111% HA VAL 84 - HN THR 11 9.59 +/- 1.03 2.896% * 1.0602% (0.72 0.02 0.02) = 0.037% HA LEU 37 - HN THR 11 12.21 +/- 0.86 0.654% * 1.3811% (0.94 0.02 0.02) = 0.011% HA THR 85 - HN THR 11 12.67 +/- 1.00 0.488% * 0.8856% (0.60 0.02 0.02) = 0.005% HA GLU- 98 - HN THR 11 21.21 +/- 4.13 0.065% * 1.1691% (0.80 0.02 0.02) = 0.001% HA1 GLY 76 - HN THR 11 17.18 +/- 0.69 0.075% * 0.4980% (0.34 0.02 0.02) = 0.000% HA THR 2 - HN THR 11 24.77 +/- 0.89 0.009% * 0.4506% (0.31 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 11 65.10 +/-14.53 0.000% * 1.2665% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.30 A, kept. Peak 1697 (1.86, 8.50, 116.80 ppm): 12 chemical-shift based assignments, quality = 0.77, support = 4.56, residual support = 61.9: HB VAL 82 - HN ASN 12 5.56 +/- 1.16 52.296% * 96.9670% (0.77 4.57 62.08) = 99.764% kept HG3 PRO 17 - HN ASN 12 8.90 +/- 2.45 13.753% * 0.4385% (0.80 0.02 0.02) = 0.119% HB VAL 39 - HN ASN 12 7.19 +/- 2.19 26.575% * 0.1668% (0.30 0.02 0.11) = 0.087% QB LYS+ 32 - HN ASN 12 10.20 +/- 1.42 1.340% * 0.4241% (0.77 0.02 0.02) = 0.011% QB GLU- 89 - HN ASN 12 11.81 +/- 4.05 4.013% * 0.1359% (0.25 0.02 5.20) = 0.011% QB GLU- 98 - HN ASN 12 18.49 +/- 5.23 0.656% * 0.2380% (0.43 0.02 0.02) = 0.003% QB GLU- 60 - HN ASN 12 13.41 +/- 2.63 0.328% * 0.4084% (0.74 0.02 0.02) = 0.003% QB GLU- 101 - HN ASN 12 22.10 +/- 7.37 0.562% * 0.0856% (0.16 0.02 0.02) = 0.001% HB2 LEU 50 - HN ASN 12 14.85 +/- 1.21 0.191% * 0.1509% (0.27 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN ASN 12 18.02 +/- 1.32 0.052% * 0.4846% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASN 12 13.73 +/- 1.63 0.226% * 0.1088% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASN 12 24.23 +/- 0.91 0.007% * 0.3915% (0.71 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 5 structures by 0.44 A, kept. Peak 1698 (2.18, 8.50, 116.80 ppm): 11 chemical-shift based assignments, quality = 0.759, support = 0.02, residual support = 2.77: QG GLU- 89 - HN ASN 12 10.55 +/- 4.23 44.313% * 10.2760% (0.84 0.02 5.20) = 53.043% kept HB2 GLU- 36 - HN ASN 12 11.78 +/- 2.08 16.527% * 7.4619% (0.61 0.02 0.02) = 14.366% kept HG3 GLU- 19 - HN ASN 12 14.48 +/- 1.58 5.925% * 10.7669% (0.88 0.02 0.02) = 7.432% kept HB ILE 48 - HN ASN 12 12.51 +/- 1.38 12.504% * 4.8702% (0.40 0.02 0.02) = 7.094% kept QG GLU- 98 - HN ASN 12 18.85 +/- 5.61 5.302% * 10.6479% (0.87 0.02 0.02) = 6.576% kept HG3 GLU- 36 - HN ASN 12 12.87 +/- 2.16 9.955% * 4.0770% (0.33 0.02 0.02) = 4.728% kept QG GLU- 101 - HN ASN 12 22.18 +/- 7.77 2.426% * 10.8389% (0.89 0.02 0.02) = 3.063% kept HG LEU 68 - HN ASN 12 17.75 +/- 1.46 1.264% * 10.2760% (0.84 0.02 0.02) = 1.513% kept HB2 LEU 68 - HN ASN 12 18.80 +/- 0.87 1.015% * 10.7669% (0.88 0.02 0.02) = 1.272% kept HB2 MET 26 - HN ASN 12 19.65 +/- 1.38 0.639% * 10.2760% (0.84 0.02 0.02) = 0.765% kept HG2 GLU- 3 - HN ASN 12 26.12 +/- 1.17 0.131% * 9.7423% (0.80 0.02 0.02) = 0.149% Distance limit 5.50 A violated in 15 structures by 2.42 A, eliminated. Peak unassigned. Peak 1699 (2.43, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.611, support = 2.78, residual support = 34.7: HB3 ASP- 83 - HN ASN 12 6.72 +/- 2.04 99.626% * 99.1325% (0.61 2.78 34.67) = 99.997% kept HG3 MET 26 - HN ASN 12 19.29 +/- 1.66 0.374% * 0.8675% (0.74 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 12 structures by 1.68 A, kept. Peak 1700 (2.44, 7.96, 114.55 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.9, residual support = 34.7: HB3 ASP- 83 - HD21 ASN 12 4.96 +/- 1.01 98.370% * 99.6090% (0.57 3.90 34.67) = 99.998% kept HB3 ASP- 90 - HD21 ASN 12 12.40 +/- 3.29 1.585% * 0.1069% (0.12 0.02 0.02) = 0.002% HG3 MET 26 - HD21 ASN 12 19.49 +/- 2.23 0.045% * 0.2841% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.22 A, kept. Peak 1701 (2.18, 7.96, 114.55 ppm): 11 chemical-shift based assignments, quality = 0.553, support = 1.35, residual support = 4.87: QG GLU- 89 - HD21 ASN 12 8.53 +/- 3.40 59.085% * 69.5631% (0.57 1.42 5.20) = 93.684% kept HB2 GLU- 36 - HD21 ASN 12 11.63 +/- 1.95 12.950% * 17.2163% (0.41 0.48 0.02) = 5.082% kept HG3 GLU- 36 - HD21 ASN 12 12.94 +/- 1.90 6.787% * 5.7520% (0.22 0.30 0.02) = 0.890% kept QG GLU- 98 - HD21 ASN 12 19.01 +/- 5.04 5.624% * 1.0171% (0.59 0.02 0.02) = 0.130% HB ILE 48 - HD21 ASN 12 11.77 +/- 1.38 11.642% * 0.4652% (0.27 0.02 0.02) = 0.123% HG3 GLU- 19 - HD21 ASN 12 16.52 +/- 1.83 1.202% * 1.0285% (0.59 0.02 0.02) = 0.028% QG GLU- 101 - HD21 ASN 12 22.55 +/- 7.03 1.023% * 1.0354% (0.60 0.02 0.02) = 0.024% HG LEU 68 - HD21 ASN 12 18.16 +/- 1.99 0.747% * 0.9816% (0.57 0.02 0.02) = 0.017% HB2 LEU 68 - HD21 ASN 12 19.33 +/- 1.81 0.524% * 1.0285% (0.59 0.02 0.02) = 0.012% HB2 MET 26 - HD21 ASN 12 20.13 +/- 1.98 0.352% * 0.9816% (0.57 0.02 0.02) = 0.008% HG2 GLU- 3 - HD21 ASN 12 26.93 +/- 1.59 0.065% * 0.9306% (0.54 0.02 0.02) = 0.001% Distance limit 5.07 A violated in 14 structures by 2.56 A, kept. Peak 1702 (1.86, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.519, support = 5.68, residual support = 62.1: HB VAL 82 - HD21 ASN 12 4.01 +/- 1.54 82.175% * 97.5441% (0.52 5.68 62.08) = 99.966% kept HB VAL 39 - HD21 ASN 12 7.91 +/- 1.92 11.686% * 0.1350% (0.20 0.02 0.11) = 0.020% QB LYS+ 32 - HD21 ASN 12 9.82 +/- 1.89 1.009% * 0.3434% (0.52 0.02 0.02) = 0.004% QB GLU- 89 - HD21 ASN 12 9.95 +/- 3.11 2.863% * 0.1101% (0.17 0.02 5.20) = 0.004% QB GLU- 98 - HD21 ASN 12 18.66 +/- 4.84 1.220% * 0.1927% (0.29 0.02 0.02) = 0.003% HG3 PRO 17 - HD21 ASN 12 11.35 +/- 1.60 0.345% * 0.3550% (0.54 0.02 0.02) = 0.002% QB GLU- 60 - HD21 ASN 12 12.77 +/- 2.20 0.317% * 0.3307% (0.50 0.02 0.02) = 0.001% HG2 LYS+ 32 - HD21 ASN 12 13.28 +/- 2.04 0.162% * 0.0881% (0.13 0.02 0.02) = 0.000% QB GLU- 101 - HD21 ASN 12 22.55 +/- 6.60 0.159% * 0.0693% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 58 - HD21 ASN 12 18.22 +/- 1.51 0.016% * 0.3924% (0.59 0.02 0.02) = 0.000% HB2 LEU 50 - HD21 ASN 12 15.03 +/- 1.74 0.045% * 0.1222% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 69 - HD21 ASN 12 24.55 +/- 1.74 0.003% * 0.3170% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.22 A, kept. Peak 1703 (1.43, 7.96, 114.55 ppm): 9 chemical-shift based assignments, quality = 0.557, support = 5.55, residual support = 36.1: QB ALA 13 - HD21 ASN 12 3.69 +/- 1.42 63.039% * 85.8959% (0.60 5.55 35.90) = 92.086% kept QG2 THR 10 - HD21 ASN 12 4.21 +/- 0.92 36.524% * 12.7394% (0.09 5.53 38.97) = 7.913% kept HG13 ILE 9 - HD21 ASN 12 11.56 +/- 2.03 0.320% * 0.1390% (0.27 0.02 0.02) = 0.001% HG2 ARG+ 78 - HD21 ASN 12 13.52 +/- 1.84 0.079% * 0.1058% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD21 ASN 12 17.16 +/- 1.40 0.013% * 0.3032% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD21 ASN 12 18.29 +/- 1.71 0.011% * 0.3073% (0.59 0.02 0.02) = 0.000% QB ALA 65 - HD21 ASN 12 17.95 +/- 1.69 0.007% * 0.1755% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD21 ASN 12 21.78 +/- 2.61 0.004% * 0.2862% (0.55 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD21 ASN 12 22.48 +/- 1.57 0.002% * 0.0478% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1704 (0.84, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.43, support = 5.4, residual support = 38.0: QG2 THR 10 - HD21 ASN 12 4.21 +/- 0.92 66.436% * 73.2183% (0.43 5.53 38.97) = 97.392% kept QG2 VAL 84 - HD21 ASN 12 6.79 +/- 0.95 6.758% * 13.0550% (0.55 0.76 0.02) = 1.767% kept QG1 VAL 84 - HD21 ASN 12 7.98 +/- 1.21 2.954% * 11.2589% (0.59 0.61 0.02) = 0.666% kept QG2 VAL 39 - HD21 ASN 12 5.65 +/- 1.64 18.772% * 0.3712% (0.60 0.02 0.11) = 0.140% QG2 ILE 9 - HD21 ASN 12 8.10 +/- 1.52 3.770% * 0.3704% (0.60 0.02 0.02) = 0.028% QG2 ILE 79 - HD21 ASN 12 9.37 +/- 1.30 0.610% * 0.3329% (0.54 0.02 0.02) = 0.004% QD1 ILE 9 - HD21 ASN 12 10.28 +/- 1.49 0.446% * 0.3582% (0.58 0.02 0.02) = 0.003% QD2 LEU 37 - HD21 ASN 12 12.71 +/- 1.82 0.103% * 0.2550% (0.41 0.02 0.02) = 0.001% QD1 LEU 68 - HD21 ASN 12 15.37 +/- 1.49 0.033% * 0.2837% (0.46 0.02 0.02) = 0.000% QD1 LEU 50 - HD21 ASN 12 14.55 +/- 1.25 0.048% * 0.1393% (0.22 0.02 0.02) = 0.000% QD1 LEU 7 - HD21 ASN 12 13.82 +/- 1.33 0.061% * 0.0735% (0.12 0.02 0.02) = 0.000% HG LEU 71 - HD21 ASN 12 19.53 +/- 2.06 0.009% * 0.2837% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1705 (1.43, 7.34, 114.66 ppm): 9 chemical-shift based assignments, quality = 0.481, support = 4.49, residual support = 36.1: QB ALA 13 - HD22 ASN 12 4.10 +/- 1.78 64.627% * 84.2258% (0.52 4.44 35.90) = 91.772% kept QG2 THR 10 - HD22 ASN 12 4.86 +/- 1.11 34.597% * 14.1015% (0.08 4.99 38.97) = 8.225% kept HG13 ILE 9 - HD22 ASN 12 12.27 +/- 2.29 0.383% * 0.1704% (0.23 0.02 0.02) = 0.001% HG2 ARG+ 78 - HD22 ASN 12 14.07 +/- 2.04 0.277% * 0.1296% (0.18 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD22 ASN 12 17.49 +/- 1.84 0.047% * 0.3716% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD22 ASN 12 18.58 +/- 2.08 0.037% * 0.3766% (0.51 0.02 0.02) = 0.000% QB ALA 65 - HD22 ASN 12 18.20 +/- 1.74 0.017% * 0.2151% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD22 ASN 12 22.12 +/- 3.01 0.009% * 0.3508% (0.48 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD22 ASN 12 22.96 +/- 1.89 0.005% * 0.0586% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1706 (1.85, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.518, support = 4.59, residual support = 62.1: HB VAL 82 - HD22 ASN 12 4.54 +/- 1.25 79.413% * 97.6286% (0.52 4.59 62.08) = 99.972% kept HB VAL 39 - HD22 ASN 12 8.54 +/- 2.39 13.812% * 0.0576% (0.07 0.02 0.11) = 0.010% QB LYS+ 32 - HD22 ASN 12 10.21 +/- 2.35 1.709% * 0.4256% (0.52 0.02 0.02) = 0.009% HG3 PRO 17 - HD22 ASN 12 11.98 +/- 1.62 0.417% * 0.4247% (0.52 0.02 0.02) = 0.002% HB2 LEU 35 - HD22 ASN 12 10.43 +/- 2.33 2.133% * 0.0657% (0.08 0.02 0.02) = 0.002% QB GLU- 60 - HD22 ASN 12 13.04 +/- 2.51 0.493% * 0.2239% (0.27 0.02 0.02) = 0.001% QB GLU- 98 - HD22 ASN 12 19.08 +/- 4.85 1.049% * 0.0948% (0.12 0.02 0.02) = 0.001% HG2 LYS+ 32 - HD22 ASN 12 13.68 +/- 2.55 0.244% * 0.2072% (0.25 0.02 0.02) = 0.001% HG LEU 35 - HD22 ASN 12 11.99 +/- 2.40 0.632% * 0.0657% (0.08 0.02 0.02) = 0.001% HB2 LEU 50 - HD22 ASN 12 15.40 +/- 2.13 0.070% * 0.2582% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 58 - HD22 ASN 12 18.56 +/- 1.97 0.024% * 0.3408% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 69 - HD22 ASN 12 24.99 +/- 2.19 0.004% * 0.2072% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.14 A, kept. Peak 1707 (2.18, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.48, support = 1.45, residual support = 4.86: QG GLU- 89 - HD22 ASN 12 8.28 +/- 3.30 63.056% * 69.1569% (0.49 1.52 5.20) = 93.529% kept HB2 GLU- 36 - HD22 ASN 12 12.05 +/- 2.51 13.259% * 19.5416% (0.36 0.59 0.02) = 5.557% kept HG3 GLU- 36 - HD22 ASN 12 13.36 +/- 2.48 7.157% * 4.3677% (0.19 0.24 0.02) = 0.670% kept QG GLU- 98 - HD22 ASN 12 19.44 +/- 4.94 5.136% * 0.9443% (0.51 0.02 0.02) = 0.104% HB ILE 48 - HD22 ASN 12 12.13 +/- 1.79 8.251% * 0.4319% (0.23 0.02 0.02) = 0.076% HG3 GLU- 19 - HD22 ASN 12 17.11 +/- 1.95 0.946% * 0.9548% (0.51 0.02 0.02) = 0.019% QG GLU- 101 - HD22 ASN 12 23.01 +/- 6.95 0.841% * 0.9612% (0.52 0.02 0.02) = 0.017% HG LEU 68 - HD22 ASN 12 18.65 +/- 2.57 0.604% * 0.9113% (0.49 0.02 0.02) = 0.012% HB2 LEU 68 - HD22 ASN 12 19.83 +/- 2.21 0.411% * 0.9548% (0.51 0.02 0.02) = 0.008% HB2 MET 26 - HD22 ASN 12 20.65 +/- 2.47 0.284% * 0.9113% (0.49 0.02 0.02) = 0.006% HG2 GLU- 3 - HD22 ASN 12 27.44 +/- 2.19 0.055% * 0.8640% (0.46 0.02 0.02) = 0.001% Distance limit 5.30 A violated in 14 structures by 2.20 A, kept. Peak 1708 (4.51, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.457, support = 5.06, residual support = 46.4: HB THR 11 - HD21 ASN 12 5.63 +/- 0.89 28.779% * 78.0085% (0.57 5.63 51.35) = 70.997% kept HA ALA 13 - HD21 ASN 12 4.85 +/- 1.30 53.915% * 15.8782% (0.17 3.90 35.90) = 27.072% kept HA THR 14 - HD21 ASN 12 6.99 +/- 1.75 12.911% * 4.6800% (0.54 0.36 14.33) = 1.911% kept HA THR 41 - HD21 ASN 12 10.64 +/- 2.12 2.125% * 0.1659% (0.34 0.02 0.02) = 0.011% HA ASP- 90 - HD21 ASN 12 12.62 +/- 2.79 0.514% * 0.2128% (0.43 0.02 0.02) = 0.003% HA SER 45 - HD21 ASN 12 10.39 +/- 1.25 1.022% * 0.0580% (0.12 0.02 0.02) = 0.002% HA ASP- 93 - HD21 ASN 12 15.16 +/- 2.61 0.160% * 0.2924% (0.60 0.02 0.02) = 0.001% HA THR 62 - HD21 ASN 12 16.22 +/- 2.51 0.114% * 0.1659% (0.34 0.02 0.02) = 0.001% HA MET 96 - HD21 ASN 12 19.49 +/- 4.09 0.059% * 0.2904% (0.59 0.02 0.02) = 0.001% HA PHE 91 - HD21 ASN 12 13.65 +/- 2.57 0.328% * 0.0513% (0.10 0.02 0.02) = 0.001% HA LYS+ 20 - HD21 ASN 12 16.75 +/- 1.76 0.064% * 0.0652% (0.13 0.02 0.02) = 0.000% HA PRO 23 - HD21 ASN 12 22.43 +/- 1.77 0.008% * 0.1314% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1709 (4.30, 7.96, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.577, support = 4.26, residual support = 62.1: HA VAL 82 - HD21 ASN 12 3.04 +/- 1.19 99.970% * 98.4097% (0.58 4.26 62.08) = 100.000% kept HA SER 95 - HD21 ASN 12 18.84 +/- 2.85 0.012% * 0.2708% (0.34 0.02 0.02) = 0.000% HA ASP- 55 - HD21 ASN 12 18.22 +/- 2.55 0.010% * 0.2901% (0.36 0.02 0.02) = 0.000% HB2 SER 27 - HD21 ASN 12 20.23 +/- 2.09 0.004% * 0.3995% (0.50 0.02 0.02) = 0.000% HA ASP- 75 - HD21 ASN 12 20.94 +/- 1.33 0.003% * 0.1795% (0.22 0.02 0.02) = 0.000% HA LYS+ 109 - HD21 ASN 12 42.68 +/-10.91 0.000% * 0.2708% (0.34 0.02 0.02) = 0.000% HA THR 111 - HD21 ASN 12 47.56 +/-11.97 0.000% * 0.1795% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1710 (3.92, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.317, support = 0.461, residual support = 0.02: QA GLY 87 - HD21 ASN 12 7.83 +/- 2.29 38.143% * 44.0620% (0.22 0.64 0.02) = 57.747% kept QA GLY 86 - HD21 ASN 12 7.19 +/- 1.12 45.359% * 16.2326% (0.58 0.09 0.02) = 25.299% kept HA GLU- 36 - HD21 ASN 12 9.78 +/- 1.89 16.080% * 30.6086% (0.25 0.41 0.02) = 16.912% kept HD3 PRO 23 - HD21 ASN 12 20.03 +/- 1.90 0.145% * 3.5440% (0.58 0.02 0.02) = 0.018% HB3 SER 27 - HD21 ASN 12 19.35 +/- 2.00 0.176% * 2.0791% (0.34 0.02 0.02) = 0.013% HA2 GLY 76 - HD21 ASN 12 21.68 +/- 1.40 0.097% * 3.4738% (0.57 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 8 structures by 0.81 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1711 (4.81, 8.42, 122.01 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 4.1, residual support = 35.9: O HA ASN 12 - HN ALA 13 3.47 +/- 0.17 99.956% * 99.7823% (0.40 10.0 4.10 35.90) = 100.000% kept HA GLN 49 - HN ALA 13 12.96 +/- 1.39 0.044% * 0.2177% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1712 (4.50, 8.42, 122.01 ppm): 10 chemical-shift based assignments, quality = 0.56, support = 3.68, residual support = 23.8: O HA ALA 13 - HN ALA 13 2.83 +/- 0.21 83.525% * 62.8483% (0.55 10.0 3.67 23.97) = 94.897% kept HB THR 11 - HN ALA 13 4.53 +/- 0.79 11.344% * 15.6617% (0.66 1.0 4.11 9.65) = 3.212% kept HA THR 14 - HN ALA 13 4.67 +/- 0.33 4.978% * 21.0138% (0.97 1.0 3.79 41.51) = 1.891% kept HA ASP- 90 - HN ALA 13 13.59 +/- 3.75 0.033% * 0.1071% (0.93 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 13 15.45 +/- 3.24 0.030% * 0.0927% (0.81 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ALA 13 9.99 +/- 1.62 0.072% * 0.0309% (0.27 1.0 0.02 0.41) = 0.000% HA MET 96 - HN ALA 13 19.45 +/- 4.11 0.004% * 0.1025% (0.89 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 13 12.60 +/- 0.76 0.012% * 0.0247% (0.22 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 17.78 +/- 2.57 0.002% * 0.0963% (0.84 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 22.01 +/- 0.75 0.000% * 0.0220% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1714 (0.87, 8.42, 122.01 ppm): 11 chemical-shift based assignments, quality = 0.735, support = 3.98, residual support = 19.4: QG2 THR 10 - HN ALA 13 3.92 +/- 1.39 58.794% * 91.0161% (0.75 4.11 20.18) = 96.099% kept QG2 VAL 39 - HN ALA 13 4.46 +/- 1.29 36.527% * 5.9232% (0.27 0.75 0.97) = 3.885% kept QG2 VAL 38 - HN ALA 13 8.04 +/- 1.64 2.711% * 0.1753% (0.30 0.02 0.02) = 0.009% QG2 ILE 9 - HN ALA 13 7.14 +/- 1.26 1.321% * 0.1753% (0.30 0.02 0.02) = 0.004% QD1 ILE 9 - HN ALA 13 9.42 +/- 0.81 0.275% * 0.2336% (0.40 0.02 0.02) = 0.001% QG1 VAL 84 - HN ALA 13 9.52 +/- 0.88 0.239% * 0.1938% (0.33 0.02 0.02) = 0.001% QD2 LEU 37 - HN ALA 13 11.51 +/- 1.43 0.093% * 0.4342% (0.74 0.02 0.02) = 0.001% QD1 LEU 7 - HN ALA 13 13.58 +/- 0.64 0.019% * 0.5568% (0.95 0.02 0.02) = 0.000% QD1 LEU 50 - HN ALA 13 15.04 +/- 1.04 0.010% * 0.5568% (0.95 0.02 0.02) = 0.000% QD1 LEU 68 - HN ALA 13 15.27 +/- 0.74 0.011% * 0.3902% (0.66 0.02 0.02) = 0.000% QG1 VAL 114 - HN ALA 13 44.75 +/-11.49 0.000% * 0.3446% (0.59 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1715 (0.69, 8.42, 122.01 ppm): 6 chemical-shift based assignments, quality = 0.482, support = 3.9, residual support = 14.3: QG2 THR 10 - HN ALA 13 3.92 +/- 1.39 85.120% * 27.3038% (0.29 4.11 20.18) = 69.384% kept QG1 VAL 82 - HN ALA 13 5.98 +/- 1.15 14.292% * 71.7476% (0.92 3.43 1.12) = 30.612% kept QD1 ILE 79 - HN ALA 13 11.80 +/- 0.82 0.306% * 0.2327% (0.51 0.02 0.02) = 0.002% QD1 LEU 57 - HN ALA 13 13.32 +/- 1.80 0.167% * 0.2327% (0.51 0.02 0.02) = 0.001% QG2 VAL 73 - HN ALA 13 14.35 +/- 0.81 0.098% * 0.2504% (0.55 0.02 0.02) = 0.001% QG2 VAL 4 - HN ALA 13 20.21 +/- 0.71 0.017% * 0.2327% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1716 (3.09, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 4.22, residual support = 14.3: HB2 ASN 12 - HN THR 14 5.51 +/- 0.32 93.078% * 99.1212% (0.75 4.22 14.33) = 99.973% kept HB2 PHE 91 - HN THR 14 14.82 +/- 4.69 5.793% * 0.3640% (0.58 0.02 0.02) = 0.023% HD2 ARG+ 47 - HN THR 14 12.65 +/- 1.51 1.045% * 0.3412% (0.54 0.02 0.02) = 0.004% HE2 LYS+ 34 - HN THR 14 18.13 +/- 1.25 0.084% * 0.1736% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 1717 (2.81, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.862, support = 4.22, residual support = 14.3: HB3 ASN 12 - HN THR 14 5.24 +/- 0.46 100.000% *100.0000% (0.86 4.22 14.33) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 1718 (3.88, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.78, support = 0.731, residual support = 0.761: HA VAL 39 - HN ALA 13 6.85 +/- 1.83 54.391% * 45.2907% (0.81 0.75 0.97) = 63.179% kept HB THR 41 - HN ALA 13 7.92 +/- 2.72 35.810% * 39.2262% (0.74 0.71 0.41) = 36.026% kept HA VAL 38 - HN ALA 13 11.03 +/- 1.88 2.824% * 7.7870% (0.51 0.20 0.02) = 0.564% kept HB3 SER 45 - HN ALA 13 11.11 +/- 0.69 4.611% * 1.4427% (0.97 0.02 0.02) = 0.171% HA LYS+ 33 - HN ALA 13 13.03 +/- 0.74 1.401% * 0.8770% (0.59 0.02 0.02) = 0.032% QB SER 95 - HN ALA 13 16.44 +/- 2.16 0.742% * 1.1050% (0.74 0.02 0.02) = 0.021% HA LEU 68 - HN ALA 13 19.49 +/- 0.83 0.155% * 1.4427% (0.97 0.02 0.02) = 0.006% HB3 SER 67 - HN ALA 13 23.82 +/- 0.92 0.046% * 1.4331% (0.96 0.02 0.02) = 0.002% HA1 GLY 108 - HN ALA 13 40.05 +/-11.52 0.021% * 1.3954% (0.93 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 10 structures by 0.99 A, kept. Peak 1719 (3.86, 7.63, 118.84 ppm): 10 chemical-shift based assignments, quality = 0.3, support = 6.31, residual support = 153.3: HD2 PRO 17 - HN PHE 16 4.68 +/- 0.15 91.787% * 84.0179% (0.30 6.38 155.38) = 98.682% kept HA VAL 39 - HN PHE 16 8.23 +/- 2.11 7.429% * 13.8209% (0.43 0.73 0.02) = 1.314% kept HB THR 41 - HN PHE 16 11.67 +/- 1.61 0.541% * 0.4006% (0.45 0.02 0.02) = 0.003% QB SER 95 - HN PHE 16 18.95 +/- 4.79 0.096% * 0.4006% (0.45 0.02 0.02) = 0.000% QB SER 103 - HN PHE 16 27.08 +/- 9.96 0.087% * 0.2283% (0.26 0.02 0.02) = 0.000% HB3 SER 45 - HN PHE 16 17.33 +/- 1.13 0.038% * 0.2112% (0.24 0.02 0.02) = 0.000% HA LEU 68 - HN PHE 16 21.56 +/- 1.04 0.010% * 0.2112% (0.24 0.02 0.02) = 0.000% HB3 SER 67 - HN PHE 16 26.22 +/- 0.86 0.003% * 0.2632% (0.30 0.02 0.02) = 0.000% HA1 GLY 64 - HN PHE 16 23.88 +/- 1.41 0.005% * 0.1480% (0.17 0.02 0.02) = 0.000% HA1 GLY 108 - HN PHE 16 41.71 +/-13.88 0.002% * 0.2981% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1720 (3.57, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.11, support = 6.38, residual support = 155.4: HD3 PRO 17 - HN PHE 16 4.95 +/- 0.09 99.984% * 98.2365% (0.11 6.38 155.38) = 100.000% kept HA2 GLY 25 - HN PHE 16 26.32 +/- 0.41 0.004% * 1.3792% (0.49 0.02 0.02) = 0.000% HA ALA 24 - HN PHE 16 22.66 +/- 0.61 0.011% * 0.3843% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1721 (5.00, 8.44, 121.67 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 3.33, residual support = 52.4: HA PHE 16 - HN ASP- 15 5.06 +/- 0.20 94.552% * 99.4393% (0.20 3.33 52.40) = 99.968% kept HA PHE 16 - HN ALA 13 8.45 +/- 0.80 5.448% * 0.5607% (0.18 0.02 0.02) = 0.032% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1722 (2.84, 8.59, 124.22 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HB3 ASN 12 - HN GLU- 19 14.72 +/- 1.36 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.22 A, eliminated. Peak unassigned. Peak 1723 (1.34, 8.59, 124.22 ppm): 12 chemical-shift based assignments, quality = 0.779, support = 5.08, residual support = 86.0: HB2 LYS+ 20 - HN GLU- 19 6.02 +/- 0.43 41.105% * 49.4698% (0.84 5.29 86.75) = 51.711% kept HG2 LYS+ 20 - HN GLU- 19 5.90 +/- 0.44 46.838% * 39.7716% (0.73 4.89 86.75) = 47.372% kept QG2 THR 10 - HN GLU- 19 9.63 +/- 1.23 3.724% * 9.4946% (0.31 2.72 0.02) = 0.899% kept HB3 LEU 35 - HN GLU- 19 10.90 +/- 1.14 1.320% * 0.2234% (1.00 0.02 0.02) = 0.007% HB3 LEU 7 - HN GLU- 19 8.93 +/- 0.62 4.189% * 0.0622% (0.28 0.02 0.02) = 0.007% HB3 LYS+ 21 - HN GLU- 19 9.63 +/- 0.64 2.559% * 0.0443% (0.20 0.02 4.49) = 0.003% HG3 LYS+ 58 - HN GLU- 19 17.71 +/- 1.36 0.067% * 0.1792% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 19 16.81 +/- 1.08 0.091% * 0.1266% (0.57 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLU- 19 18.90 +/- 0.88 0.043% * 0.1870% (0.84 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 19 17.95 +/- 1.08 0.061% * 0.1090% (0.49 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 19 39.88 +/-11.34 0.002% * 0.1090% (0.49 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLU- 19 66.58 +/-14.33 0.000% * 0.2234% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1724 (1.94, 8.59, 124.22 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 7.08, residual support = 108.5: O HB3 GLU- 19 - HN GLU- 19 2.54 +/- 0.16 99.356% * 99.6727% (0.80 10.0 7.08 108.51) = 100.000% kept QB GLU- 94 - HN GLU- 19 20.07 +/- 5.83 0.634% * 0.0218% (0.18 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN GLU- 19 14.42 +/- 1.19 0.004% * 0.0705% (0.57 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 19 17.66 +/- 1.04 0.001% * 0.1234% (0.99 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 19 15.50 +/- 1.10 0.002% * 0.0346% (0.28 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 19 16.02 +/- 0.16 0.002% * 0.0346% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 19 20.72 +/- 2.15 0.000% * 0.0425% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1725 (2.01, 8.59, 124.22 ppm): 14 chemical-shift based assignments, quality = 0.578, support = 6.72, residual support = 92.0: O HB2 GLU- 19 - HN GLU- 19 3.58 +/- 0.04 47.344% * 68.2103% (0.57 10.0 7.04 108.51) = 74.958% kept QB MET 18 - HN GLU- 19 3.57 +/- 0.22 47.959% * 21.6362% (0.61 1.0 5.92 44.36) = 24.085% kept HB ILE 9 - HN GLU- 19 5.94 +/- 1.39 4.442% * 9.2675% (0.84 1.0 1.84 0.02) = 0.956% kept HB ILE 79 - HN GLU- 19 9.56 +/- 0.73 0.150% * 0.0921% (0.76 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 19 12.82 +/- 0.97 0.025% * 0.1140% (0.95 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLU- 19 22.52 +/- 7.19 0.021% * 0.0921% (0.76 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN GLU- 19 14.69 +/- 1.21 0.011% * 0.1181% (0.98 1.0 0.02 0.02) = 0.000% QG MET 96 - HN GLU- 19 21.46 +/- 6.09 0.017% * 0.0452% (0.38 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN GLU- 19 23.95 +/- 6.86 0.012% * 0.0540% (0.45 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 19 15.86 +/- 0.64 0.006% * 0.0540% (0.45 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN GLU- 19 19.58 +/- 2.26 0.002% * 0.1194% (0.99 1.0 0.02 0.02) = 0.000% QG MET 102 - HN GLU- 19 26.76 +/- 8.51 0.002% * 0.0875% (0.73 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLU- 19 15.88 +/- 1.03 0.007% * 0.0268% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 19 57.47 +/-13.70 0.000% * 0.0828% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1726 (1.67, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.42, residual support = 17.6: HB2 LEU 7 - HN LYS+ 20 4.76 +/- 0.39 83.785% * 31.1334% (0.51 1.22 17.61) = 70.925% kept HG LEU 7 - HN LYS+ 20 6.39 +/- 0.67 16.056% * 66.5962% (0.70 1.90 17.61) = 29.072% kept QD LYS+ 99 - HN LYS+ 20 22.02 +/- 6.17 0.115% * 0.8670% (0.87 0.02 0.02) = 0.003% QD LYS+ 92 - HN LYS+ 20 21.59 +/- 3.78 0.045% * 0.1693% (0.17 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 20 60.71 +/-12.22 0.000% * 0.7741% (0.78 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 20 64.33 +/-13.07 0.000% * 0.2688% (0.27 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 20 67.67 +/-13.29 0.000% * 0.1913% (0.19 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.06 A, kept. Peak 1727 (2.58, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 3.64, residual support = 8.3: QG MET 18 - HN LYS+ 20 6.21 +/- 0.43 48.317% * 88.5845% (0.97 3.78 8.80) = 93.615% kept HB3 ASP- 6 - HN LYS+ 20 6.41 +/- 0.50 41.276% * 6.3270% (0.15 1.75 1.15) = 5.712% kept HB3 TYR 5 - HN LYS+ 20 8.58 +/- 0.51 7.081% * 4.2521% (0.74 0.24 0.02) = 0.659% kept HB3 HIS 80 - HN LYS+ 20 11.06 +/- 0.68 1.513% * 0.2469% (0.51 0.02 0.02) = 0.008% HB3 ASP- 75 - HN LYS+ 20 10.92 +/- 0.72 1.637% * 0.1601% (0.33 0.02 0.02) = 0.006% HB3 ASP- 93 - HN LYS+ 20 21.75 +/- 4.28 0.079% * 0.2846% (0.59 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 20 17.73 +/- 1.35 0.098% * 0.1448% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1728 (2.88, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.692, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN LYS+ 20 16.15 +/- 1.16 39.017% * 35.6518% (0.81 0.02 0.02) = 58.771% kept HE3 LYS+ 33 - HN LYS+ 20 15.97 +/- 0.86 42.394% * 11.8674% (0.27 0.02 0.02) = 21.256% kept HB3 TYR 100 - HN LYS+ 20 26.10 +/- 6.82 8.813% * 41.8377% (0.95 0.02 0.02) = 15.577% kept HB2 ASP- 54 - HN LYS+ 20 21.17 +/- 2.00 9.776% * 10.6431% (0.24 0.02 0.02) = 4.396% kept Distance limit 5.50 A violated in 20 structures by 8.11 A, eliminated. Peak unassigned. Peak 1729 (2.79, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 1.04, residual support = 1.15: HB2 ASP- 6 - HN LYS+ 20 6.78 +/- 0.82 95.046% * 97.4393% (0.70 1.05 1.15) = 99.970% kept QB ASN 88 - HN LYS+ 20 17.90 +/- 2.50 0.617% * 1.7636% (0.67 0.02 0.02) = 0.012% HB3 ASN 12 - HN LYS+ 20 15.05 +/- 1.48 2.050% * 0.4496% (0.17 0.02 0.02) = 0.010% HG2 GLU- 36 - HN LYS+ 20 13.43 +/- 1.13 2.286% * 0.3475% (0.13 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 13 structures by 1.31 A, kept. Peak 1730 (0.87, 7.55, 120.06 ppm): 11 chemical-shift based assignments, quality = 0.545, support = 3.73, residual support = 18.0: QD1 LEU 7 - HN LYS+ 21 6.39 +/- 0.54 18.740% * 66.5417% (0.74 4.53 33.04) = 52.783% kept QD1 ILE 9 - HN LYS+ 21 5.30 +/- 0.63 54.587% * 18.4607% (0.31 3.00 1.31) = 42.655% kept QD1 LEU 68 - HN LYS+ 21 7.36 +/- 0.46 7.714% * 13.6882% (0.52 1.33 0.02) = 4.470% kept QG2 VAL 38 - HN LYS+ 21 7.34 +/- 0.99 10.264% * 0.0925% (0.23 0.02 0.02) = 0.040% QD2 LEU 37 - HN LYS+ 21 9.48 +/- 1.34 2.296% * 0.2292% (0.58 0.02 0.02) = 0.022% QG2 ILE 9 - HN LYS+ 21 8.02 +/- 0.74 5.387% * 0.0925% (0.23 0.02 1.31) = 0.021% QD1 LEU 50 - HN LYS+ 21 12.56 +/- 0.80 0.303% * 0.2939% (0.74 0.02 0.02) = 0.004% QG2 THR 10 - HN LYS+ 21 12.31 +/- 0.66 0.363% * 0.2336% (0.59 0.02 0.02) = 0.004% QG2 VAL 39 - HN LYS+ 21 12.70 +/- 0.89 0.319% * 0.0834% (0.21 0.02 0.02) = 0.001% QG1 VAL 84 - HN LYS+ 21 19.08 +/- 0.84 0.026% * 0.1023% (0.26 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 21 47.71 +/-10.36 0.000% * 0.1819% (0.46 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.03 A, kept. Peak 1731 (0.64, 7.55, 120.06 ppm): 5 chemical-shift based assignments, quality = 0.576, support = 4.96, residual support = 57.1: QG1 VAL 4 - HN LYS+ 21 4.94 +/- 0.43 93.603% * 98.9036% (0.58 4.96 57.16) = 99.978% kept QD1 LEU 31 - HN LYS+ 21 9.05 +/- 0.98 3.824% * 0.3376% (0.49 0.02 0.02) = 0.014% QD1 ILE 48 - HN LYS+ 21 11.34 +/- 1.08 0.882% * 0.4179% (0.60 0.02 0.02) = 0.004% QB ALA 24 - HN LYS+ 21 10.34 +/- 0.19 1.205% * 0.2340% (0.34 0.02 0.02) = 0.003% QG2 THR 10 - HN LYS+ 21 12.31 +/- 0.66 0.486% * 0.1070% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1732 (1.84, 9.35, 118.89 ppm): 9 chemical-shift based assignments, quality = 0.935, support = 1.9, residual support = 6.92: HG2 LYS+ 32 - HN ASN 29 4.68 +/- 0.25 77.701% * 63.8203% (0.99 1.92 6.92) = 88.125% kept QB LYS+ 32 - HN ASN 29 5.97 +/- 0.46 19.986% * 33.3856% (0.56 1.76 6.92) = 11.858% kept HG LEU 35 - HN ASN 29 10.44 +/- 1.06 0.786% * 0.4599% (0.68 0.02 0.02) = 0.006% HB2 LEU 35 - HN ASN 29 10.97 +/- 0.94 0.635% * 0.4599% (0.68 0.02 0.02) = 0.005% HB3 MET 46 - HN ASN 29 10.90 +/- 0.66 0.574% * 0.3259% (0.48 0.02 0.02) = 0.003% HB2 LEU 50 - HN ASN 29 13.06 +/- 1.14 0.189% * 0.6681% (0.99 0.02 0.02) = 0.002% HB VAL 82 - HN ASN 29 16.05 +/- 1.25 0.056% * 0.3791% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASN 29 15.67 +/- 1.32 0.061% * 0.1491% (0.22 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASN 29 20.80 +/- 1.54 0.012% * 0.3523% (0.52 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.94, 8.31, 122.50 ppm): 10 chemical-shift based assignments, quality = 0.33, support = 1.93, residual support = 2.69: HB2 ASP- 30 - HN LEU 28 5.21 +/- 0.67 48.347% * 21.8844% (0.19 1.93 3.44) = 50.365% kept HG2 MET 26 - HN LEU 28 6.84 +/- 0.96 13.469% * 67.5415% (0.52 2.17 0.82) = 43.303% kept HB2 ASP- 63 - HN LEU 28 5.92 +/- 1.22 30.278% * 3.7973% (0.19 0.34 11.03) = 5.473% kept HB2 ASP- 70 - HN LEU 28 7.69 +/- 0.98 5.866% * 2.7970% (0.19 0.25 0.02) = 0.781% kept HE2 LYS+ 33 - HN LEU 28 9.24 +/- 1.18 1.946% * 0.8126% (0.67 0.02 0.02) = 0.075% HE3 LYS+ 58 - HN LEU 28 16.01 +/- 1.36 0.057% * 0.8126% (0.67 0.02 0.02) = 0.002% HB2 PHE 51 - HN LEU 28 18.11 +/- 1.43 0.029% * 0.7704% (0.64 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LEU 28 23.84 +/- 1.36 0.005% * 0.5268% (0.44 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 28 24.44 +/- 0.97 0.004% * 0.3056% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 28 40.14 +/- 7.77 0.001% * 0.7518% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1734 (0.85, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.667, support = 2.97, residual support = 2.91: QD1 LEU 68 - HN SER 27 5.43 +/- 0.80 74.029% * 83.1275% (0.67 3.00 2.95) = 98.634% kept HG LEU 71 - HN SER 27 8.27 +/- 0.38 6.240% * 12.5060% (0.31 0.99 0.02) = 1.251% kept QD1 LEU 7 - HN SER 27 8.13 +/- 0.74 8.533% * 0.2535% (0.31 0.02 0.02) = 0.035% QG2 ILE 79 - HN SER 27 9.23 +/- 0.78 3.793% * 0.3429% (0.42 0.02 0.02) = 0.021% QD1 ILE 9 - HN SER 27 10.10 +/- 0.68 2.250% * 0.5456% (0.66 0.02 0.02) = 0.020% QG2 ILE 9 - HN SER 27 11.01 +/- 1.25 1.724% * 0.5070% (0.62 0.02 0.02) = 0.014% QD2 LEU 37 - HN SER 27 11.52 +/- 1.56 1.371% * 0.5348% (0.65 0.02 0.02) = 0.012% QD1 LEU 50 - HN SER 27 11.61 +/- 0.70 0.887% * 0.3884% (0.47 0.02 0.02) = 0.006% QG2 THR 10 - HN SER 27 13.30 +/- 1.13 0.471% * 0.4162% (0.51 0.02 0.02) = 0.003% QG2 VAL 39 - HN SER 27 14.13 +/- 0.82 0.284% * 0.4904% (0.60 0.02 0.02) = 0.002% QG2 VAL 84 - HN SER 27 14.29 +/- 0.59 0.254% * 0.3657% (0.44 0.02 0.02) = 0.001% QG1 VAL 84 - HN SER 27 15.23 +/- 0.95 0.165% * 0.5219% (0.63 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.21 A, kept. Peak 1735 (0.63, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 0.0199, residual support = 0.0199: QB ALA 24 - HN SER 27 7.86 +/- 0.45 28.987% * 39.0475% (0.68 0.02 0.02) = 51.777% kept QG1 VAL 4 - HN SER 27 8.80 +/- 0.44 14.889% * 36.3672% (0.63 0.02 0.02) = 24.770% kept QD1 LEU 35 - HN SER 27 7.52 +/- 0.60 37.624% * 9.8235% (0.17 0.02 0.02) = 16.907% kept QD1 ILE 48 - HN SER 27 8.81 +/- 1.14 17.131% * 7.7964% (0.14 0.02 0.02) = 6.110% kept QG2 THR 10 - HN SER 27 13.30 +/- 1.13 1.369% * 6.9653% (0.12 0.02 0.02) = 0.436% Distance limit 5.50 A violated in 7 structures by 0.83 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1736 (1.12, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.494, support = 3.36, residual support = 45.7: HB3 LEU 68 - HN MET 26 5.42 +/- 0.95 79.542% * 85.7450% (0.49 3.44 46.91) = 97.353% kept QG2 THR 2 - HN MET 26 8.60 +/- 1.69 17.123% * 10.7390% (0.59 0.36 0.02) = 2.625% kept HB3 LYS+ 20 - HN MET 26 11.25 +/- 0.37 1.122% * 0.6624% (0.65 0.02 0.02) = 0.011% HG3 LYS+ 32 - HN MET 26 11.01 +/- 0.43 1.251% * 0.2576% (0.25 0.02 0.02) = 0.005% HG3 LYS+ 20 - HN MET 26 13.87 +/- 0.43 0.323% * 0.4984% (0.49 0.02 0.02) = 0.002% QG2 THR 10 - HN MET 26 15.07 +/- 0.99 0.261% * 0.6096% (0.60 0.02 0.02) = 0.002% QG2 THR 11 - HN MET 26 15.69 +/- 0.93 0.176% * 0.4163% (0.41 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN MET 26 16.32 +/- 0.66 0.130% * 0.4984% (0.49 0.02 0.02) = 0.001% QG2 THR 14 - HN MET 26 18.13 +/- 1.01 0.072% * 0.5733% (0.57 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.12 A, kept. Peak 1737 (1.54, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.744, support = 2.69, residual support = 5.18: HB3 LYS+ 69 - HN GLY 25 5.45 +/- 0.73 71.074% * 80.2689% (0.77 2.78 5.18) = 93.636% kept QD LYS+ 69 - HN GLY 25 6.72 +/- 0.87 23.740% * 16.2285% (0.32 1.38 5.18) = 6.323% kept HG2 LYS+ 66 - HN GLY 25 10.08 +/- 0.86 1.810% * 0.6766% (0.91 0.02 0.02) = 0.020% QD LYS+ 21 - HN GLY 25 9.54 +/- 0.83 2.482% * 0.3360% (0.45 0.02 0.02) = 0.014% HD3 LYS+ 20 - HN GLY 25 14.02 +/- 0.98 0.245% * 0.6372% (0.85 0.02 0.02) = 0.003% HG LEU 61 - HN GLY 25 15.51 +/- 2.11 0.209% * 0.6372% (0.85 0.02 0.02) = 0.002% QD LYS+ 32 - HN GLY 25 12.99 +/- 0.49 0.343% * 0.1919% (0.26 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN GLY 25 16.23 +/- 1.39 0.097% * 0.4708% (0.63 0.02 0.02) = 0.001% QD LYS+ 118 - HN GLY 25 63.91 +/-11.11 0.000% * 0.5528% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1738 (1.12, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.68, support = 5.45, residual support = 18.5: HB3 LEU 68 - HN GLY 25 5.26 +/- 1.01 73.003% * 81.7798% (0.67 5.77 19.75) = 93.434% kept QG2 THR 2 - HN GLY 25 7.02 +/- 1.56 25.848% * 16.2192% (0.80 0.96 0.11) = 6.561% kept HB3 LYS+ 20 - HN GLY 25 12.24 +/- 0.49 0.454% * 0.3770% (0.89 0.02 0.02) = 0.003% HG3 LYS+ 32 - HN GLY 25 12.93 +/- 0.58 0.296% * 0.1466% (0.35 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN GLY 25 14.84 +/- 0.58 0.140% * 0.2836% (0.67 0.02 0.02) = 0.001% QG2 THR 10 - HN GLY 25 16.37 +/- 1.00 0.089% * 0.3470% (0.82 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN GLY 25 16.63 +/- 0.59 0.072% * 0.2836% (0.67 0.02 0.02) = 0.000% QG2 THR 11 - HN GLY 25 16.75 +/- 0.99 0.068% * 0.2369% (0.56 0.02 0.02) = 0.000% QG2 THR 14 - HN GLY 25 19.26 +/- 0.96 0.030% * 0.3263% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.06 A, kept. Peak 1739 (1.34, 8.13, 131.91 ppm): 12 chemical-shift based assignments, quality = 0.789, support = 0.0199, residual support = 0.0199: HB3 LEU 28 - HN GLY 25 10.20 +/- 0.73 38.275% * 12.7713% (0.92 0.02 0.02) = 54.558% kept HB2 LYS+ 20 - HN GLY 25 12.68 +/- 0.60 10.284% * 12.7713% (0.92 0.02 0.02) = 14.659% kept HB3 LEU 7 - HN GLY 25 11.93 +/- 0.62 15.128% * 7.2466% (0.52 0.02 0.02) = 12.235% kept HB3 LEU 35 - HN GLY 25 14.70 +/- 0.78 4.312% * 10.6912% (0.77 0.02 0.02) = 5.145% kept HG LEU 28 - HN GLY 25 11.48 +/- 0.78 19.200% * 2.2416% (0.16 0.02 0.02) = 4.803% kept HG2 LYS+ 20 - HN GLY 25 14.36 +/- 0.64 4.833% * 5.2621% (0.38 0.02 0.02) = 2.838% kept HB3 LYS+ 58 - HN GLY 25 16.23 +/- 1.39 2.535% * 7.8381% (0.57 0.02 0.02) = 2.218% kept HG3 LYS+ 58 - HN GLY 25 16.46 +/- 1.04 2.238% * 6.2303% (0.45 0.02 0.02) = 1.556% kept QG2 THR 10 - HN GLY 25 16.37 +/- 1.00 2.302% * 3.7578% (0.27 0.02 0.02) = 0.966% kept HG3 ARG+ 47 - HN GLY 25 20.23 +/- 0.94 0.621% * 10.2492% (0.74 0.02 0.02) = 0.711% kept QG LYS+ 109 - HN GLY 25 40.70 +/-10.46 0.271% * 10.2492% (0.74 0.02 0.02) = 0.310% QG LYS+ 120 - HN GLY 25 68.55 +/-11.32 0.001% * 10.6912% (0.77 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 3.12 A, eliminated. Peak unassigned. Peak 1740 (0.86, 8.13, 131.91 ppm): 13 chemical-shift based assignments, quality = 0.875, support = 7.16, residual support = 19.7: QD1 LEU 68 - HN GLY 25 4.32 +/- 0.47 91.999% * 97.9320% (0.88 7.16 19.75) = 99.983% kept QD1 LEU 7 - HN GLY 25 7.18 +/- 0.46 5.088% * 0.2210% (0.71 0.02 0.02) = 0.012% QD1 LEU 50 - HN GLY 25 10.80 +/- 0.58 0.468% * 0.2736% (0.88 0.02 0.02) = 0.001% QD1 ILE 9 - HN GLY 25 11.30 +/- 0.88 0.357% * 0.2100% (0.67 0.02 0.02) = 0.001% HG LEU 71 - HN GLY 25 9.01 +/- 0.38 1.286% * 0.0572% (0.18 0.02 0.02) = 0.001% QG2 ILE 79 - HN GLY 25 10.82 +/- 0.69 0.460% * 0.0893% (0.29 0.02 0.02) = 0.000% QG2 ILE 9 - HN GLY 25 13.36 +/- 1.70 0.175% * 0.1754% (0.56 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 25 14.74 +/- 1.48 0.078% * 0.2835% (0.91 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 25 16.37 +/- 1.00 0.039% * 0.2192% (0.70 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLY 25 17.75 +/- 0.88 0.022% * 0.1637% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLY 25 19.70 +/- 0.79 0.012% * 0.1871% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLY 25 18.45 +/- 0.55 0.017% * 0.0987% (0.32 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 25 49.00 +/- 9.45 0.000% * 0.0893% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1741 (0.87, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.395, support = 4.2, residual support = 50.0: QD1 LEU 68 - HN ALA 24 3.80 +/- 0.55 92.703% * 96.1594% (0.39 4.20 50.03) = 99.949% kept QD1 LEU 7 - HN ALA 24 6.09 +/- 0.44 6.423% * 0.6538% (0.56 0.02 0.02) = 0.047% QD1 LEU 50 - HN ALA 24 9.97 +/- 0.75 0.376% * 0.6538% (0.56 0.02 0.02) = 0.003% QD1 ILE 9 - HN ALA 24 10.65 +/- 0.79 0.259% * 0.2742% (0.24 0.02 0.02) = 0.001% QG2 ILE 9 - HN ALA 24 13.03 +/- 1.48 0.124% * 0.2059% (0.18 0.02 0.02) = 0.000% QD2 LEU 37 - HN ALA 24 15.02 +/- 1.23 0.039% * 0.5098% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 16.21 +/- 1.03 0.020% * 0.5197% (0.45 0.02 0.02) = 0.000% QG2 VAL 38 - HN ALA 24 14.31 +/- 0.77 0.040% * 0.2059% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HN ALA 24 17.79 +/- 0.66 0.011% * 0.1855% (0.16 0.02 0.02) = 0.000% QG1 VAL 84 - HN ALA 24 20.29 +/- 0.98 0.005% * 0.2275% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN ALA 24 49.62 +/- 9.74 0.000% * 0.4046% (0.35 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1742 (1.55, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.56, support = 2.65, residual support = 43.5: HB3 LYS+ 69 - HN ALA 24 5.03 +/- 0.78 75.834% * 74.0767% (0.57 2.75 43.51) = 93.110% kept QD LYS+ 69 - HN ALA 24 6.71 +/- 0.89 17.557% * 23.6161% (0.37 1.35 43.51) = 6.872% kept QD LYS+ 21 - HN ALA 24 7.83 +/- 0.77 5.436% * 0.1204% (0.13 0.02 0.02) = 0.011% HG2 LYS+ 66 - HN ALA 24 11.24 +/- 0.98 0.550% * 0.4132% (0.44 0.02 0.02) = 0.004% HD3 LYS+ 20 - HN ALA 24 13.33 +/- 0.73 0.201% * 0.5359% (0.57 0.02 0.02) = 0.002% HG LEU 61 - HN ALA 24 15.98 +/- 2.23 0.102% * 0.5359% (0.57 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ALA 24 15.25 +/- 1.39 0.088% * 0.3437% (0.37 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN ALA 24 12.89 +/- 0.79 0.232% * 0.0947% (0.10 0.02 0.02) = 0.000% QD LYS+ 118 - HN ALA 24 64.60 +/-11.27 0.000% * 0.2632% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1743 (2.21, 8.00, 125.97 ppm): 13 chemical-shift based assignments, quality = 0.315, support = 4.62, residual support = 39.5: HG2 GLU- 3 - HN ALA 24 4.62 +/- 1.13 40.744% * 23.2387% (0.30 4.98 41.75) = 46.685% kept HG2 PRO 23 - HN ALA 24 5.49 +/- 0.10 11.819% * 31.8688% (0.50 4.14 22.67) = 18.572% kept HG LEU 68 - HN ALA 24 5.87 +/- 1.12 15.085% * 19.8419% (0.26 4.99 50.03) = 14.758% kept HB2 LEU 68 - HN ALA 24 5.20 +/- 0.66 18.879% * 14.1326% (0.20 4.67 50.03) = 13.155% kept HB2 MET 26 - HN ALA 24 5.36 +/- 0.24 13.406% * 10.3334% (0.26 2.60 27.10) = 6.830% kept HG3 GLU- 19 - HN ALA 24 15.15 +/- 0.52 0.024% * 0.0605% (0.20 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ALA 24 19.27 +/- 1.00 0.007% * 0.1739% (0.56 0.02 0.02) = 0.000% HG2 GLN 49 - HN ALA 24 18.78 +/- 0.92 0.008% * 0.1148% (0.37 0.02 0.02) = 0.000% QG GLU- 98 - HN ALA 24 24.16 +/- 5.69 0.008% * 0.0351% (0.11 0.02 0.02) = 0.000% QG GLU- 94 - HN ALA 24 23.33 +/- 4.93 0.006% * 0.0493% (0.16 0.02 0.02) = 0.000% HG2 MET 46 - HN ALA 24 18.41 +/- 1.54 0.009% * 0.0274% (0.09 0.02 0.02) = 0.000% QG GLU- 101 - HN ALA 24 26.78 +/- 6.69 0.003% * 0.0442% (0.14 0.02 0.02) = 0.000% QG GLU- 89 - HN ALA 24 25.00 +/- 2.51 0.002% * 0.0795% (0.26 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1744 (4.09, 8.00, 125.97 ppm): 6 chemical-shift based assignments, quality = 0.531, support = 3.26, residual support = 26.0: HA1 GLY 25 - HN ALA 24 5.09 +/- 0.13 99.770% * 98.1760% (0.53 3.26 26.02) = 100.000% kept HA LYS+ 34 - HN ALA 24 14.29 +/- 0.46 0.209% * 0.0884% (0.08 0.02 0.02) = 0.000% HB2 SER 45 - HN ALA 24 23.32 +/- 0.58 0.011% * 0.4223% (0.37 0.02 0.02) = 0.000% HA THR 106 - HN ALA 24 39.99 +/- 9.71 0.005% * 0.5453% (0.48 0.02 0.02) = 0.000% HB THR 106 - HN ALA 24 40.63 +/- 9.77 0.005% * 0.2227% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN ALA 24 75.72 +/-12.86 0.000% * 0.5453% (0.48 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1745 (4.71, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.509, support = 0.02, residual support = 0.02: HA ASP- 52 - HN TYR 22 15.64 +/- 0.87 68.637% * 47.2731% (0.56 0.02 0.02) = 78.648% kept HA ASP- 63 - HN TYR 22 18.55 +/- 0.41 25.040% * 29.2518% (0.34 0.02 0.02) = 17.754% kept HA ASN 88 - HN TYR 22 24.12 +/- 2.30 6.324% * 23.4751% (0.28 0.02 0.02) = 3.598% kept Distance limit 5.50 A violated in 20 structures by 9.16 A, eliminated. Peak unassigned. Peak 1746 (4.52, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.528, support = 4.14, residual support = 91.4: HA PRO 23 - HN TYR 22 4.98 +/- 0.06 70.195% * 50.9279% (0.56 3.98 110.27) = 71.828% kept HA LYS+ 20 - HN TYR 22 5.76 +/- 0.12 29.397% * 47.6941% (0.45 4.56 43.42) = 28.171% kept HB THR 11 - HN TYR 22 15.90 +/- 0.77 0.070% * 0.1996% (0.43 0.02 0.02) = 0.000% HB THR 10 - HN TYR 22 13.26 +/- 0.77 0.212% * 0.0354% (0.08 0.02 0.02) = 0.000% HA THR 41 - HN TYR 22 19.60 +/- 1.82 0.025% * 0.2612% (0.57 0.02 0.02) = 0.000% HA SER 45 - HN TYR 22 19.50 +/- 0.91 0.020% * 0.1996% (0.43 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 22 27.02 +/- 6.70 0.029% * 0.0806% (0.18 0.02 0.02) = 0.000% HA THR 14 - HN TYR 22 18.91 +/- 0.57 0.024% * 0.0806% (0.18 0.02 0.02) = 0.000% HA ASP- 93 - HN TYR 22 23.66 +/- 3.81 0.010% * 0.1584% (0.34 0.02 0.02) = 0.000% HA MET 96 - HN TYR 22 24.63 +/- 4.69 0.009% * 0.1271% (0.28 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 22 25.44 +/- 2.65 0.005% * 0.1897% (0.41 0.02 0.02) = 0.000% HA ASP- 90 - HN TYR 22 26.25 +/- 2.14 0.004% * 0.0457% (0.10 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1747 (4.36, 8.54, 121.66 ppm): 10 chemical-shift based assignments, quality = 0.509, support = 4.18, residual support = 33.0: HA VAL 4 - HN TYR 22 4.67 +/- 0.43 97.300% * 97.9127% (0.51 4.18 32.97) = 99.992% kept HB2 SER 67 - HN TYR 22 10.58 +/- 0.71 0.916% * 0.5046% (0.55 0.02 0.02) = 0.005% HA LYS+ 69 - HN TYR 22 10.41 +/- 0.39 0.887% * 0.1304% (0.14 0.02 0.02) = 0.001% HA ALA 65 - HN TYR 22 14.81 +/- 1.21 0.112% * 0.3996% (0.43 0.02 0.02) = 0.000% HA ASP- 30 - HN TYR 22 12.51 +/- 0.43 0.313% * 0.1035% (0.11 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 22 13.98 +/- 0.58 0.161% * 0.1962% (0.21 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 22 14.49 +/- 0.69 0.123% * 0.1614% (0.18 0.02 0.02) = 0.000% HA LYS+ 58 - HN TYR 22 16.66 +/- 1.39 0.065% * 0.2960% (0.32 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 22 14.45 +/- 0.31 0.124% * 0.0807% (0.09 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 22 47.66 +/-11.42 0.000% * 0.2150% (0.23 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.03 A, kept. Peak 1748 (4.04, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 6.51, residual support = 110.3: HD2 PRO 23 - HN TYR 22 4.60 +/- 0.10 99.970% * 99.6201% (0.55 6.51 110.27) = 100.000% kept HA1 GLY 40 - HN TYR 22 18.15 +/- 0.85 0.028% * 0.1670% (0.30 0.02 0.02) = 0.000% HB THR 106 - HN TYR 22 39.01 +/- 9.61 0.002% * 0.0707% (0.13 0.02 0.02) = 0.000% HA VAL 114 - HN TYR 22 58.44 +/-11.86 0.000% * 0.1423% (0.25 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.76, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.299, support = 2.63, residual support = 20.0: HB2 TYR 5 - HN TYR 22 4.85 +/- 0.68 72.518% * 52.5211% (0.32 2.50 23.23) = 75.011% kept HB2 ASP- 6 - HN TYR 22 5.81 +/- 0.48 27.338% * 46.4097% (0.23 3.04 10.34) = 24.988% kept HG2 GLU- 36 - HN TYR 22 14.61 +/- 0.97 0.126% * 0.7362% (0.56 0.02 0.02) = 0.002% QB ASN 88 - HN TYR 22 20.49 +/- 1.73 0.017% * 0.3330% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1750 (2.59, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.511, support = 2.61, residual support = 21.0: HB3 TYR 5 - HN TYR 22 4.82 +/- 0.55 75.326% * 51.8539% (0.54 2.52 23.23) = 82.597% kept HB3 ASP- 6 - HN TYR 22 6.27 +/- 0.28 17.794% * 46.1004% (0.39 3.08 10.34) = 17.347% kept HB3 ASP- 75 - HN TYR 22 7.57 +/- 0.57 5.924% * 0.4019% (0.52 0.02 0.02) = 0.050% QG MET 18 - HN TYR 22 10.98 +/- 0.46 0.616% * 0.2291% (0.30 0.02 0.02) = 0.003% HB3 HIS 80 - HN TYR 22 14.07 +/- 0.54 0.140% * 0.4344% (0.57 0.02 0.02) = 0.001% QB ASN 29 - HN TYR 22 13.91 +/- 0.47 0.142% * 0.2641% (0.34 0.02 0.02) = 0.001% QE LYS+ 99 - HN TYR 22 23.57 +/- 6.08 0.048% * 0.2817% (0.37 0.02 0.02) = 0.000% HB3 ASP- 93 - HN TYR 22 23.76 +/- 4.38 0.009% * 0.4344% (0.57 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.04 A, kept. Peak 1751 (1.13, 8.54, 121.66 ppm): 9 chemical-shift based assignments, quality = 0.536, support = 5.2, residual support = 42.7: HB3 LYS+ 20 - HN TYR 22 5.32 +/- 0.23 68.577% * 70.7720% (0.55 5.35 43.42) = 94.330% kept HG3 LYS+ 20 - HN TYR 22 7.52 +/- 0.17 8.748% * 21.8350% (0.23 3.87 43.42) = 3.713% kept HB3 LEU 68 - HN TYR 22 6.83 +/- 0.40 15.951% * 6.2142% (0.55 0.47 5.84) = 1.927% kept QG2 THR 2 - HN TYR 22 9.02 +/- 1.07 3.830% * 0.2744% (0.57 0.02 0.02) = 0.020% HG3 ARG+ 78 - HN TYR 22 10.81 +/- 0.73 1.104% * 0.2648% (0.55 0.02 0.02) = 0.006% QG2 THR 10 - HN TYR 22 12.40 +/- 0.59 0.443% * 0.2390% (0.49 0.02 0.02) = 0.002% QG2 THR 14 - HN TYR 22 13.78 +/- 0.76 0.241% * 0.2737% (0.57 0.02 0.02) = 0.001% QG2 THR 11 - HN TYR 22 11.70 +/- 0.73 0.656% * 0.0847% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN TYR 22 12.49 +/- 0.75 0.450% * 0.0423% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1752 (0.99, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.525, support = 4.81, residual support = 65.7: QG1 VAL 38 - HN LEU 37 4.12 +/- 0.41 41.753% * 43.6489% (0.53 5.74 113.81) = 57.169% kept QG2 VAL 43 - HN LEU 37 4.20 +/- 0.34 37.702% * 28.9771% (0.49 4.10 1.55) = 34.270% kept QG1 VAL 43 - HN LEU 37 4.93 +/- 0.64 16.769% * 13.9442% (0.64 1.51 1.55) = 7.335% kept QG2 THR 41 - HN LEU 37 6.80 +/- 0.94 2.986% * 13.0153% (0.86 1.05 0.16) = 1.219% kept QG2 THR 10 - HN LEU 37 8.58 +/- 1.63 0.768% * 0.2666% (0.92 0.02 0.02) = 0.006% QG2 THR 62 - HN LEU 37 15.75 +/- 1.79 0.020% * 0.0471% (0.16 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 37 29.63 +/- 6.44 0.002% * 0.1009% (0.35 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1753 (0.59, 7.78, 122.88 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 7.94, residual support = 81.7: QD1 LEU 35 - HN GLU- 36 4.67 +/- 0.32 98.745% * 99.6289% (0.39 7.94 81.68) = 99.995% kept QD2 LEU 68 - HN GLU- 36 9.85 +/- 0.49 1.255% * 0.3711% (0.57 0.02 0.02) = 0.005% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1754 (0.91, 8.06, 118.07 ppm): 7 chemical-shift based assignments, quality = 0.838, support = 2.27, residual support = 23.1: QG1 VAL 39 - HN LEU 35 5.39 +/- 0.61 44.050% * 42.1376% (0.98 2.39 26.32) = 64.174% kept QG2 VAL 38 - HN LEU 35 6.01 +/- 0.42 21.748% * 24.1246% (0.49 2.75 33.06) = 18.140% kept QD1 LEU 37 - HN LEU 35 6.05 +/- 0.54 22.731% * 14.1878% (0.57 1.39 0.17) = 11.150% kept QG2 THR 10 - HN LEU 35 7.39 +/- 1.22 10.047% * 18.7644% (0.88 1.19 2.90) = 6.518% kept QG1 VAL 73 - HN LEU 35 9.94 +/- 0.82 1.258% * 0.3528% (0.98 0.02 0.02) = 0.015% QG1 VAL 97 - HN LEU 35 16.22 +/- 3.99 0.166% * 0.3528% (0.98 0.02 0.02) = 0.002% QG1 VAL 114 - HN LEU 35 45.01 +/- 8.39 0.000% * 0.0801% (0.22 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.01 A, kept. Peak 1755 (0.98, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.818, support = 6.32, residual support = 8.91: QG2 VAL 43 - HN LEU 35 2.96 +/- 0.56 73.597% * 71.6703% (0.84 6.49 8.75) = 96.652% kept QG1 VAL 43 - HN LEU 35 4.16 +/- 1.04 17.010% * 7.4448% (0.38 1.50 8.75) = 2.320% kept QG1 VAL 38 - HN LEU 35 4.77 +/- 0.48 8.269% * 5.0886% (0.28 1.38 33.06) = 0.771% kept QG2 THR 10 - HN LEU 35 7.39 +/- 1.22 0.899% * 15.4934% (0.99 1.19 2.90) = 0.255% QG2 THR 41 - HN LEU 35 8.11 +/- 0.58 0.224% * 0.2621% (0.99 0.02 0.26) = 0.001% QG2 THR 106 - HN LEU 35 30.46 +/- 6.21 0.000% * 0.0408% (0.15 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1756 (1.34, 8.06, 118.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 9.15, residual support = 242.3: O HB3 LEU 35 - HN LEU 35 2.71 +/- 0.52 98.126% * 97.1930% (0.84 10.0 9.15 242.30) = 99.983% kept QG2 THR 10 - HN LEU 35 7.39 +/- 1.22 0.774% * 2.0293% (0.29 1.0 1.19 2.90) = 0.016% HB2 LYS+ 20 - HN LEU 35 7.45 +/- 0.66 0.408% * 0.1161% (1.00 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LEU 35 7.16 +/- 0.82 0.507% * 0.0478% (0.41 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HN LEU 35 10.72 +/- 0.46 0.049% * 0.1161% (1.00 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 35 10.67 +/- 1.09 0.059% * 0.0659% (0.57 1.0 0.02 0.02) = 0.000% HG LEU 28 - HN LEU 35 10.10 +/- 0.83 0.060% * 0.0204% (0.18 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 35 13.27 +/- 0.57 0.013% * 0.0932% (0.80 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 35 17.12 +/- 1.21 0.003% * 0.0713% (0.61 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 35 18.55 +/- 0.77 0.002% * 0.0566% (0.49 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 35 36.75 +/- 8.01 0.000% * 0.0932% (0.80 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 35 63.56 +/-11.77 0.000% * 0.0972% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1757 (1.61, 8.06, 118.07 ppm): 13 chemical-shift based assignments, quality = 0.493, support = 6.9, residual support = 86.3: HD3 LYS+ 34 - HN LEU 35 5.29 +/- 0.83 47.386% * 32.3192% (0.49 7.32 99.58) = 53.175% kept HG2 LYS+ 34 - HN LEU 35 5.49 +/- 0.15 31.883% * 28.6455% (0.41 7.68 99.58) = 31.711% kept HD3 LYS+ 33 - HN LEU 35 6.76 +/- 1.06 15.363% * 24.1154% (0.65 4.11 13.86) = 12.864% kept HB3 LEU 37 - HN LEU 35 7.57 +/- 0.36 4.513% * 14.3448% (0.90 1.76 0.17) = 2.248% kept HB VAL 73 - HN LEU 35 12.58 +/- 0.81 0.224% * 0.1246% (0.69 0.02 0.02) = 0.001% HB3 GLN 49 - HN LEU 35 13.49 +/- 0.69 0.148% * 0.1100% (0.61 0.02 0.02) = 0.001% QD LYS+ 66 - HN LEU 35 14.66 +/- 1.39 0.129% * 0.1174% (0.65 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN LEU 35 12.58 +/- 0.59 0.233% * 0.0452% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 35 17.12 +/- 1.21 0.036% * 0.0531% (0.29 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 35 17.40 +/- 2.78 0.065% * 0.0280% (0.15 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 35 19.10 +/- 0.53 0.018% * 0.0404% (0.22 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 35 51.00 +/- 9.19 0.000% * 0.0318% (0.18 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 35 64.53 +/-11.85 0.000% * 0.0246% (0.14 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.07 A, kept. Peak 1758 (1.97, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 4.87, residual support = 43.0: HB2 LYS+ 33 - HN LEU 35 4.99 +/- 0.27 61.374% * 39.1692% (0.99 3.68 13.86) = 57.027% kept HB3 GLU- 36 - HN LEU 35 5.64 +/- 0.22 30.081% * 60.1907% (0.87 6.46 81.68) = 42.951% kept HB2 MET 46 - HN LEU 35 7.74 +/- 0.66 5.215% * 0.1216% (0.57 0.02 0.02) = 0.015% HB3 MET 26 - HN LEU 35 8.66 +/- 0.52 2.452% * 0.0733% (0.34 0.02 0.02) = 0.004% HG3 PRO 23 - HN LEU 35 11.02 +/- 0.54 0.568% * 0.1864% (0.87 0.02 0.02) = 0.003% HG2 PRO 17 - HN LEU 35 14.73 +/- 1.07 0.101% * 0.1720% (0.80 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LEU 35 13.18 +/- 0.73 0.194% * 0.0536% (0.25 0.02 0.02) = 0.000% QG MET 102 - HN LEU 35 22.98 +/- 4.83 0.014% * 0.0331% (0.15 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 1 structures by 0.62 A, kept. Peak 1759 (2.76, 8.06, 118.07 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.28, residual support = 81.7: HG2 GLU- 36 - HN LEU 35 4.88 +/- 0.68 99.089% * 99.3941% (0.92 6.29 81.68) = 99.998% kept QB ASN 88 - HN LEU 35 14.02 +/- 1.77 0.389% * 0.2618% (0.76 0.02 0.02) = 0.001% HB2 ASP- 6 - HN LEU 35 15.00 +/- 0.72 0.160% * 0.2488% (0.73 0.02 0.02) = 0.000% HB2 TYR 5 - HN LEU 35 13.17 +/- 0.95 0.361% * 0.0953% (0.28 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.05 A, kept. Peak 1760 (3.07, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 7.96, residual support = 240.1: HE2 LYS+ 34 - HN LYS+ 34 5.17 +/- 0.35 99.382% * 99.0312% (0.79 7.96 240.12) = 99.998% kept HB2 ASN 12 - HN LYS+ 34 15.43 +/- 1.97 0.395% * 0.2488% (0.79 0.02 0.02) = 0.001% HD2 ARG+ 47 - HN LYS+ 34 15.50 +/- 0.96 0.162% * 0.2768% (0.88 0.02 0.02) = 0.000% HB2 PHE 91 - HN LYS+ 34 18.73 +/- 2.33 0.059% * 0.2750% (0.88 0.02 0.02) = 0.000% HB2 TYR 107 - HN LYS+ 34 36.57 +/- 7.23 0.002% * 0.1683% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1761 (2.51, 7.73, 118.92 ppm): 4 chemical-shift based assignments, quality = 0.883, support = 1.46, residual support = 5.59: HB3 ASP- 30 - HN LYS+ 34 5.56 +/- 0.63 98.643% * 97.8239% (0.88 1.46 5.59) = 99.988% kept HB3 ASP- 63 - HN LYS+ 34 14.24 +/- 1.21 0.498% * 1.3393% (0.88 0.02 0.02) = 0.007% QB MET 96 - HN LYS+ 34 16.63 +/- 4.09 0.708% * 0.6018% (0.40 0.02 0.02) = 0.004% QB ASP- 15 - HN LYS+ 34 17.19 +/- 1.18 0.150% * 0.2351% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.30 A, kept. Peak 1762 (2.62, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.6, support = 5.78, residual support = 39.8: HE3 LYS+ 32 - HN LYS+ 33 4.82 +/- 0.45 50.324% * 72.6493% (0.55 7.15 53.42) = 74.248% kept QB ASN 29 - HN LYS+ 33 4.83 +/- 0.22 48.808% * 25.9773% (0.75 1.86 0.53) = 25.749% kept QE LYS+ 99 - HN LYS+ 33 19.09 +/- 5.99 0.364% * 0.2684% (0.72 0.02 0.02) = 0.002% HB3 ASP- 93 - HN LYS+ 33 16.73 +/- 6.06 0.211% * 0.0836% (0.22 0.02 0.02) = 0.000% HB3 ASP- 70 - HN LYS+ 33 15.28 +/- 1.01 0.059% * 0.2302% (0.62 0.02 0.02) = 0.000% HB3 HIS 80 - HN LYS+ 33 14.37 +/- 0.80 0.073% * 0.1034% (0.28 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LYS+ 33 16.88 +/- 0.87 0.029% * 0.2561% (0.69 0.02 0.02) = 0.000% HB3 TYR 5 - HN LYS+ 33 13.86 +/- 1.14 0.100% * 0.0517% (0.14 0.02 0.02) = 0.000% HB3 ASP- 75 - HN LYS+ 33 18.15 +/- 1.12 0.019% * 0.1631% (0.44 0.02 0.02) = 0.000% QB MET 102 - HN LYS+ 33 22.22 +/- 5.18 0.014% * 0.2168% (0.58 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1763 (2.62, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.626, support = 7.14, residual support = 123.9: HE3 LYS+ 32 - HN LYS+ 32 4.98 +/- 0.40 56.493% * 65.2443% (0.57 8.64 169.02) = 72.175% kept QB ASN 29 - HN LYS+ 32 5.23 +/- 0.15 42.117% * 33.7355% (0.78 3.24 6.92) = 27.822% kept HB3 ASP- 70 - HN LYS+ 32 13.23 +/- 1.09 0.228% * 0.1710% (0.64 0.02 0.02) = 0.001% QE LYS+ 99 - HN LYS+ 32 19.77 +/- 5.48 0.119% * 0.1994% (0.75 0.02 0.02) = 0.000% HB3 ASP- 93 - HN LYS+ 32 16.95 +/- 5.82 0.277% * 0.0621% (0.23 0.02 0.02) = 0.000% HB3 HIS 80 - HN LYS+ 32 12.73 +/- 0.79 0.211% * 0.0768% (0.29 0.02 0.02) = 0.000% HB3 TYR 5 - HN LYS+ 32 11.85 +/- 1.12 0.410% * 0.0384% (0.14 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LYS+ 32 15.25 +/- 0.84 0.076% * 0.1903% (0.71 0.02 0.02) = 0.000% HB3 ASP- 75 - HN LYS+ 32 16.20 +/- 1.13 0.057% * 0.1212% (0.45 0.02 0.02) = 0.000% QB MET 102 - HN LYS+ 32 23.00 +/- 4.77 0.011% * 0.1611% (0.60 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1764 (0.65, 7.67, 117.33 ppm): 5 chemical-shift based assignments, quality = 0.841, support = 4.29, residual support = 16.1: QD1 LEU 31 - HN LYS+ 33 4.66 +/- 0.83 70.608% * 60.9235% (0.83 4.67 19.42) = 82.449% kept QD1 ILE 48 - HN LYS+ 33 5.79 +/- 0.84 25.379% * 35.6326% (0.89 2.54 0.58) = 17.333% kept QG2 THR 10 - HN LYS+ 33 8.95 +/- 1.33 3.472% * 3.2613% (0.20 1.05 0.52) = 0.217% QG1 VAL 4 - HN LYS+ 33 11.65 +/- 0.50 0.300% * 0.1267% (0.40 0.02 0.02) = 0.001% QB ALA 24 - HN LYS+ 33 12.16 +/- 0.87 0.240% * 0.0559% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1765 (1.30, 7.67, 117.33 ppm): 11 chemical-shift based assignments, quality = 0.724, support = 4.04, residual support = 18.5: HB3 LEU 31 - HN LYS+ 33 5.61 +/- 0.39 63.993% * 79.5616% (0.72 4.23 19.42) = 94.854% kept HG12 ILE 48 - HN LYS+ 33 6.71 +/- 0.71 25.761% * 8.2513% (0.88 0.36 0.58) = 3.960% kept QG2 THR 10 - HN LYS+ 33 8.95 +/- 1.33 6.210% * 10.1222% (0.37 1.05 0.52) = 1.171% kept HG13 ILE 79 - HN LYS+ 33 11.71 +/- 1.16 0.929% * 0.2105% (0.40 0.02 0.02) = 0.004% QG LYS+ 21 - HN LYS+ 33 13.58 +/- 0.85 0.337% * 0.4335% (0.83 0.02 0.02) = 0.003% QG LYS+ 99 - HN LYS+ 33 18.60 +/- 5.56 0.649% * 0.2105% (0.40 0.02 0.02) = 0.003% HG2 LYS+ 20 - HN LYS+ 33 10.61 +/- 0.86 1.547% * 0.0822% (0.16 0.02 0.02) = 0.002% QG LYS+ 92 - HN LYS+ 33 16.89 +/- 3.73 0.269% * 0.4655% (0.89 0.02 0.02) = 0.002% HB3 LYS+ 21 - HN LYS+ 33 14.49 +/- 0.73 0.220% * 0.3226% (0.62 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 33 17.12 +/- 1.16 0.085% * 0.1637% (0.31 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 33 50.05 +/- 8.85 0.000% * 0.1763% (0.34 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.03 A, kept. Peak 1766 (0.34, 8.74, 117.35 ppm): 1 chemical-shift based assignment, quality = 0.926, support = 8.96, residual support = 153.2: QD2 LEU 31 - HN LYS+ 32 3.55 +/- 0.40 100.000% *100.0000% (0.93 8.96 153.23) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1767 (5.20, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.212, support = 0.02, residual support = 0.02: HA LEU 50 - HN LEU 31 13.41 +/- 0.76 99.848% * 88.1411% (0.21 0.02 0.02) = 99.980% kept HA LEU 50 - HN ARG+ 115 61.08 +/-13.69 0.152% * 11.8589% (0.03 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 20 structures by 7.91 A, eliminated. Peak unassigned. Peak 1768 (3.58, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.653, support = 0.0199, residual support = 0.0199: HA ALA 24 - HN LEU 31 8.61 +/- 0.88 64.068% * 26.4284% (0.54 0.02 0.02) = 54.877% kept HA2 GLY 25 - HN LEU 31 9.51 +/- 0.36 35.400% * 38.9909% (0.80 0.02 0.02) = 44.736% kept HD3 PRO 17 - HN LEU 31 19.53 +/- 0.89 0.524% * 22.7219% (0.46 0.02 0.02) = 0.386% HA2 GLY 25 - HN ARG+ 115 61.54 +/-11.28 0.002% * 5.2460% (0.11 0.02 0.02) = 0.000% HA ALA 24 - HN ARG+ 115 61.49 +/-11.40 0.003% * 3.5558% (0.07 0.02 0.02) = 0.000% HD3 PRO 17 - HN ARG+ 115 59.66 +/-15.45 0.003% * 3.0571% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 2.47 A, eliminated. Peak unassigned. Peak 1769 (1.63, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.982, support = 0.797, residual support = 10.8: HD3 LYS+ 33 - HN ASP- 30 6.11 +/- 1.18 52.202% * 30.0643% (0.99 0.77 15.30) = 53.473% kept HD3 LYS+ 34 - HN ASP- 30 7.13 +/- 1.47 29.094% * 31.2209% (0.99 0.79 5.59) = 30.949% kept HG2 LYS+ 34 - HN ASP- 30 7.67 +/- 0.88 13.041% * 34.9256% (0.96 0.91 5.59) = 15.518% kept HB VAL 73 - HN ASP- 30 11.10 +/- 0.91 1.220% * 0.7772% (0.98 0.02 0.02) = 0.032% QD LYS+ 66 - HN ASP- 30 9.64 +/- 0.81 2.513% * 0.1073% (0.13 0.02 0.02) = 0.009% HB2 ARG+ 47 - HN ASP- 30 14.04 +/- 1.04 0.275% * 0.6623% (0.83 0.02 0.02) = 0.006% HB2 LEU 7 - HN ASP- 30 12.21 +/- 0.78 0.601% * 0.2204% (0.28 0.02 0.02) = 0.005% QD LYS+ 92 - HN ASP- 30 18.65 +/- 4.24 0.163% * 0.5446% (0.68 0.02 0.02) = 0.003% HB3 LEU 37 - HN ASP- 30 13.55 +/- 0.46 0.315% * 0.2447% (0.31 0.02 0.02) = 0.003% HG LEU 7 - HN ASP- 30 12.84 +/- 1.05 0.493% * 0.1223% (0.15 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN ASP- 30 16.94 +/- 1.09 0.082% * 0.1803% (0.23 0.02 0.02) = 0.001% QD LYS+ 119 - HN ASP- 30 62.10 +/-10.65 0.000% * 0.4171% (0.52 0.02 0.02) = 0.000% QD LYS+ 120 - HN ASP- 30 65.49 +/-11.14 0.000% * 0.5129% (0.64 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.04 A, kept. Peak 1770 (0.62, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.51, support = 0.589, residual support = 0.566: QD1 LEU 35 - HN ASP- 30 7.08 +/- 0.38 28.004% * 89.0671% (0.52 0.61 0.59) = 95.737% kept QD2 LEU 68 - HN ASP- 30 5.97 +/- 0.98 66.521% * 1.3741% (0.25 0.02 0.02) = 3.509% kept QB ALA 24 - HN ASP- 30 10.29 +/- 0.67 2.552% * 5.0871% (0.92 0.02 0.02) = 0.498% QG1 VAL 4 - HN ASP- 30 11.32 +/- 0.43 1.519% * 3.5649% (0.64 0.02 0.02) = 0.208% QG2 THR 10 - HN ASP- 30 11.92 +/- 1.29 1.404% * 0.9068% (0.16 0.02 0.02) = 0.049% Distance limit 5.50 A violated in 0 structures by 0.29 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1771 (2.55, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.53, residual support = 33.0: HB3 ASP- 44 - HN MET 46 5.40 +/- 0.26 97.372% * 99.4142% (1.00 4.53 33.04) = 99.994% kept HB2 ASP- 90 - HN MET 46 12.78 +/- 2.25 1.095% * 0.3819% (0.87 0.02 0.02) = 0.004% QB MET 96 - HN MET 46 14.37 +/- 4.10 1.064% * 0.0679% (0.15 0.02 0.02) = 0.001% QG MET 18 - HN MET 46 13.53 +/- 0.91 0.470% * 0.1359% (0.31 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1772 (2.67, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 5.62, residual support = 33.0: HB2 ASP- 44 - HN MET 46 5.44 +/- 0.14 93.793% * 98.9400% (0.57 5.62 33.04) = 99.993% kept HB2 ASP- 93 - HN MET 46 13.47 +/- 5.13 6.175% * 0.1090% (0.18 0.02 0.02) = 0.007% HB2 ASP- 75 - HN MET 46 22.85 +/- 0.60 0.017% * 0.5399% (0.87 0.02 0.02) = 0.000% QB ASP- 105 - HN MET 46 27.96 +/- 5.13 0.013% * 0.1552% (0.25 0.02 0.02) = 0.000% QB ASP- 112 - HN MET 46 43.71 +/- 8.31 0.001% * 0.2559% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1773 (2.99, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 1.54, residual support = 20.2: HE2 LYS+ 32 - HN MET 46 4.02 +/- 0.86 94.788% * 14.8210% (0.92 0.75 5.15) = 78.357% kept HD3 ARG+ 47 - HN MET 46 8.26 +/- 0.96 4.604% * 84.2526% (0.90 4.39 74.53) = 21.634% kept HB3 PHE 91 - HN MET 46 11.83 +/- 2.79 0.572% * 0.2597% (0.61 0.02 0.02) = 0.008% HB2 TYR 100 - HN MET 46 22.18 +/- 5.05 0.026% * 0.2424% (0.57 0.02 0.02) = 0.000% HB2 ASP- 52 - HN MET 46 19.82 +/- 0.49 0.010% * 0.4244% (0.99 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.01 A, kept. Peak 1774 (3.04, 9.06, 127.03 ppm): 3 chemical-shift based assignments, quality = 0.258, support = 0.02, residual support = 0.02: HE2 LYS+ 58 - HN ARG+ 47 17.21 +/- 1.04 45.434% * 40.4213% (0.32 0.02 0.02) = 63.317% kept HE2 LYS+ 34 - HN ARG+ 47 16.72 +/- 0.93 53.688% * 19.1574% (0.15 0.02 0.02) = 35.460% kept HB2 TYR 107 - HN ARG+ 47 38.18 +/- 7.70 0.877% * 40.4213% (0.32 0.02 0.02) = 1.223% kept Distance limit 5.48 A violated in 20 structures by 9.52 A, eliminated. Peak unassigned. Peak 1775 (1.79, 7.78, 115.55 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN SER 45 11.24 +/- 2.06 80.183% * 19.9036% (0.63 0.02 0.02) = 75.704% kept HD2 LYS+ 20 - HN SER 45 17.11 +/- 1.11 10.100% * 25.1344% (0.79 0.02 0.02) = 12.042% kept HB3 LYS+ 66 - HN SER 45 17.16 +/- 2.11 7.773% * 25.9863% (0.82 0.02 0.02) = 9.581% kept QB GLU- 3 - HN SER 45 21.76 +/- 0.63 1.945% * 28.9757% (0.91 0.02 0.02) = 2.673% kept Distance limit 4.73 A violated in 20 structures by 6.00 A, eliminated. Peak unassigned. Peak 1776 (1.80, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.398, support = 4.61, residual support = 32.3: HB3 MET 46 - HN ASP- 44 5.03 +/- 0.41 86.884% * 81.5088% (0.40 4.68 33.04) = 97.878% kept HB2 LEU 35 - HN ASP- 44 7.62 +/- 0.57 8.698% * 17.5459% (0.28 1.45 0.02) = 2.109% kept HG LEU 35 - HN ASP- 44 9.12 +/- 0.79 3.333% * 0.2414% (0.28 0.02 0.02) = 0.011% HB2 LEU 61 - HN ASP- 44 12.34 +/- 2.11 0.876% * 0.0831% (0.10 0.02 0.02) = 0.001% HD2 LYS+ 20 - HN ASP- 44 15.80 +/- 1.16 0.105% * 0.1497% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 44 17.07 +/- 1.75 0.085% * 0.1662% (0.19 0.02 0.02) = 0.000% QB GLU- 3 - HN ASP- 44 20.83 +/- 0.63 0.018% * 0.3049% (0.35 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.08 A, kept. Peak 1777 (2.70, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 6.91, residual support = 49.8: HB2 ASP- 44 - HN SER 45 3.86 +/- 0.17 99.114% * 99.4650% (0.79 6.91 49.75) = 99.997% kept HB2 ASP- 93 - HN SER 45 13.44 +/- 5.14 0.880% * 0.3203% (0.88 0.02 0.02) = 0.003% HB3 PHE 51 - HN SER 45 19.96 +/- 0.52 0.005% * 0.2147% (0.59 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1778 (2.55, 8.90, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 4.16, residual support = 75.2: HB3 ASP- 44 - HN VAL 43 5.60 +/- 0.40 98.919% * 99.2150% (0.46 4.16 75.17) = 99.996% kept HB2 ASP- 90 - HN VAL 43 15.38 +/- 2.07 0.423% * 0.5708% (0.56 0.02 0.02) = 0.002% QB MET 96 - HN VAL 43 15.01 +/- 3.46 0.658% * 0.2142% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.22 A, kept. Peak 1779 (1.97, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.556, support = 4.25, residual support = 51.1: HB3 GLU- 36 - HN VAL 43 1.86 +/- 0.25 99.733% * 98.3787% (0.56 4.25 51.15) = 99.999% kept HB2 MET 46 - HN VAL 43 5.95 +/- 0.83 0.199% * 0.4018% (0.48 0.02 34.88) = 0.001% HB2 LYS+ 33 - HN VAL 43 7.31 +/- 0.88 0.066% * 0.4276% (0.51 0.02 3.38) = 0.000% HG3 PRO 23 - HN VAL 43 16.71 +/- 0.79 0.000% * 0.4632% (0.56 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 43 16.37 +/- 1.28 0.000% * 0.2255% (0.27 0.02 0.02) = 0.000% HB2 LEU 71 - HN VAL 43 17.43 +/- 1.18 0.000% * 0.1031% (0.12 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1780 (1.97, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 6.37, residual support = 31.3: HB3 GLU- 36 - HN THR 42 3.23 +/- 0.75 98.119% * 98.9126% (0.89 6.37 31.32) = 99.995% kept HB2 MET 46 - HN THR 42 7.84 +/- 1.00 1.645% * 0.2695% (0.77 0.02 0.02) = 0.005% HB2 LYS+ 33 - HN THR 42 9.40 +/- 0.85 0.222% * 0.2868% (0.82 0.02 0.02) = 0.001% HG3 PRO 23 - HN THR 42 19.04 +/- 1.08 0.003% * 0.3107% (0.89 0.02 0.02) = 0.000% HG2 PRO 17 - HN THR 42 17.57 +/- 1.45 0.007% * 0.1512% (0.43 0.02 0.02) = 0.000% HB2 LEU 71 - HN THR 42 20.24 +/- 1.02 0.003% * 0.0692% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1781 (2.74, 7.71, 110.13 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 6.54, residual support = 31.3: HG2 GLU- 36 - HN THR 42 5.38 +/- 0.55 99.945% * 99.1750% (0.40 6.54 31.32) = 100.000% kept HB2 TYR 5 - HN THR 42 21.03 +/- 1.12 0.033% * 0.6745% (0.88 0.02 0.02) = 0.000% HB3 PHE 51 - HN THR 42 22.61 +/- 1.13 0.022% * 0.1505% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.18 A, kept. Peak 1782 (2.76, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 5.39, residual support = 23.5: HG2 GLU- 36 - HN THR 41 5.40 +/- 0.89 95.465% * 99.2948% (0.84 5.40 23.51) = 99.986% kept QB ASN 88 - HN THR 41 11.72 +/- 2.66 4.451% * 0.3047% (0.70 0.02 0.02) = 0.014% HB2 ASP- 6 - HN THR 41 20.87 +/- 1.25 0.037% * 0.2896% (0.66 0.02 0.02) = 0.000% HB2 TYR 5 - HN THR 41 20.24 +/- 0.91 0.046% * 0.1109% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.31 A, kept. Peak 1783 (2.41, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.555, support = 0.02, residual support = 0.02: HG3 MET 26 - HN THR 41 16.09 +/- 1.16 95.190% * 48.3894% (0.55 0.02 0.02) = 94.886% kept HB3 ASP- 55 - HN THR 41 27.31 +/- 1.87 4.810% * 51.6106% (0.59 0.02 0.02) = 5.114% kept Distance limit 5.50 A violated in 20 structures by 10.45 A, eliminated. Peak unassigned. Peak 1784 (1.36, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.221, support = 5.64, residual support = 31.9: HB3 LEU 35 - HN VAL 38 5.22 +/- 0.28 78.630% * 76.4987% (0.22 5.80 33.06) = 96.363% kept QG2 THR 10 - HN VAL 38 7.66 +/- 1.40 12.894% * 17.1679% (0.23 1.25 0.02) = 3.546% kept HB2 LYS+ 20 - HN VAL 38 8.07 +/- 1.08 7.720% * 0.6414% (0.54 0.02 0.02) = 0.079% HB3 LEU 7 - HN VAL 38 13.22 +/- 1.25 0.347% * 1.0575% (0.89 0.02 0.02) = 0.006% HG LEU 28 - HN VAL 38 14.85 +/- 0.92 0.167% * 0.7679% (0.64 0.02 0.02) = 0.002% HG3 ARG+ 47 - HN VAL 38 15.97 +/- 0.69 0.100% * 0.9762% (0.82 0.02 0.02) = 0.002% HB3 LEU 28 - HN VAL 38 15.56 +/- 0.50 0.115% * 0.6414% (0.54 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN VAL 38 20.46 +/- 1.36 0.023% * 0.7453% (0.63 0.02 0.02) = 0.000% QG LYS+ 109 - HN VAL 38 36.24 +/- 8.58 0.003% * 0.9762% (0.82 0.02 0.02) = 0.000% QG LYS+ 119 - HN VAL 38 59.97 +/-12.68 0.000% * 0.2637% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 38 62.81 +/-12.51 0.000% * 0.2637% (0.22 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.02 A, kept. Peak 1785 (4.27, 8.31, 116.54 ppm): 8 chemical-shift based assignments, quality = 0.953, support = 6.22, residual support = 26.3: HA LEU 35 - HN VAL 39 4.33 +/- 0.34 99.743% * 98.8094% (0.95 6.22 26.32) = 100.000% kept HB THR 62 - HN VAL 39 19.05 +/- 3.25 0.032% * 0.3294% (0.99 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 39 18.37 +/- 4.55 0.138% * 0.0508% (0.15 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 39 16.47 +/- 0.43 0.037% * 0.1236% (0.37 0.02 0.02) = 0.000% HA MET 26 - HN VAL 39 16.36 +/- 0.65 0.039% * 0.0508% (0.15 0.02 0.02) = 0.000% HA LEU 71 - HN VAL 39 20.76 +/- 0.79 0.009% * 0.1477% (0.44 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 39 40.75 +/- 9.47 0.001% * 0.2131% (0.64 0.02 0.02) = 0.000% HA THR 111 - HN VAL 39 45.96 +/-10.16 0.000% * 0.2751% (0.82 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.03 A, kept. Peak 1786 (1.05, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.378, support = 2.13, residual support = 20.5: QB ALA 81 - HN ILE 48 4.94 +/- 0.81 73.518% * 21.3727% (0.31 2.23 27.64) = 73.221% kept QG2 THR 10 - HN ILE 48 6.96 +/- 1.35 15.870% * 25.6169% (0.57 1.43 0.27) = 18.945% kept HB3 LEU 50 - HN ILE 48 8.24 +/- 0.59 3.143% * 52.6533% (0.57 2.95 2.43) = 7.711% kept QD2 LEU 71 - HN ILE 48 7.58 +/- 1.17 7.470% * 0.3571% (0.57 0.02 0.02) = 0.124% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.60, 9.38, 126.12 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 6.08, residual support = 112.0: HB3 HIS 80 - HN GLN 49 4.47 +/- 0.43 98.718% * 97.9594% (0.84 6.08 112.03) = 99.997% kept QB ASN 29 - HN GLN 49 11.74 +/- 1.05 0.382% * 0.3220% (0.84 0.02 0.02) = 0.001% HB3 TYR 5 - HN GLN 49 12.19 +/- 0.69 0.292% * 0.2467% (0.65 0.02 0.02) = 0.001% HB3 ASP- 6 - HN GLN 49 13.96 +/- 0.49 0.125% * 0.3397% (0.89 0.02 0.02) = 0.000% HB3 ASP- 93 - HN GLN 49 16.83 +/- 3.94 0.100% * 0.2999% (0.79 0.02 0.02) = 0.000% HB3 ASP- 75 - HN GLN 49 15.77 +/- 0.49 0.060% * 0.3559% (0.93 0.02 0.02) = 0.000% QG MET 18 - HN GLN 49 12.51 +/- 0.90 0.229% * 0.0895% (0.23 0.02 0.02) = 0.000% QE LYS+ 99 - HN GLN 49 21.82 +/- 4.88 0.020% * 0.3315% (0.87 0.02 0.02) = 0.000% HB3 ASP- 70 - HN GLN 49 15.45 +/- 0.96 0.074% * 0.0554% (0.15 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1788 (2.64, 9.11, 125.01 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 1.63, residual support = 13.1: HE3 LYS+ 32 - HN ILE 48 6.08 +/- 1.07 98.872% * 95.0576% (0.47 1.63 13.13) = 99.988% kept HB3 ASP- 70 - HN ILE 48 15.04 +/- 1.03 0.822% * 1.0582% (0.42 0.02 0.02) = 0.009% QB MET 102 - HN ILE 48 24.32 +/- 4.13 0.072% * 1.1137% (0.45 0.02 0.02) = 0.001% HB2 ASP- 75 - HN ILE 48 19.15 +/- 0.55 0.182% * 0.4052% (0.16 0.02 0.02) = 0.001% QB ASP- 112 - HN ILE 48 45.60 +/- 9.61 0.033% * 1.0582% (0.42 0.02 0.02) = 0.000% QB ASP- 105 - HN ILE 48 30.23 +/- 5.23 0.019% * 1.3070% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.71 A, kept. Peak 1789 (1.84, 9.38, 126.12 ppm): 11 chemical-shift based assignments, quality = 0.767, support = 4.82, residual support = 57.6: HB2 LEU 50 - HN GLN 49 5.57 +/- 0.60 27.084% * 56.4577% (0.84 5.68 71.73) = 78.879% kept QB GLU- 60 - HN GLN 49 5.37 +/- 1.93 50.746% * 4.1506% (0.23 1.50 5.95) = 10.865% kept HB VAL 82 - HN GLN 49 7.04 +/- 1.04 7.234% * 19.6976% (0.82 2.05 5.39) = 7.351% kept QB LYS+ 32 - HN GLN 49 6.89 +/- 0.90 6.866% * 5.2005% (0.82 0.54 0.02) = 1.842% kept HB3 MET 46 - HN GLN 49 8.17 +/- 0.56 2.251% * 5.2400% (0.21 2.12 0.02) = 0.608% kept HG2 LYS+ 32 - HN GLN 49 9.58 +/- 1.15 0.952% * 8.7451% (0.75 0.99 0.02) = 0.429% HB2 LYS+ 58 - HN GLN 49 9.01 +/- 0.87 1.543% * 0.1078% (0.46 0.02 0.02) = 0.009% HG LEU 35 - HN GLN 49 8.92 +/- 0.97 1.472% * 0.0832% (0.35 0.02 0.02) = 0.006% HB2 LEU 35 - HN GLN 49 9.00 +/- 0.58 1.315% * 0.0832% (0.35 0.02 0.02) = 0.006% HG3 PRO 17 - HN GLN 49 11.15 +/- 2.00 0.494% * 0.1851% (0.79 0.02 0.02) = 0.005% HB2 LYS+ 69 - HN GLN 49 15.94 +/- 0.70 0.043% * 0.0493% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1790 (1.05, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 6.02, residual support = 39.7: QB ALA 81 - HN GLN 49 4.34 +/- 0.45 63.229% * 28.9801% (0.49 5.69 19.85) = 57.951% kept HB3 LEU 50 - HN GLN 49 5.50 +/- 0.72 18.979% * 65.4217% (0.92 6.89 71.73) = 39.268% kept QG2 THR 10 - HN GLN 49 6.29 +/- 1.27 16.203% * 5.4084% (0.92 0.57 0.02) = 2.771% kept QD2 LEU 71 - HN GLN 49 8.37 +/- 1.13 1.588% * 0.1898% (0.92 0.02 0.02) = 0.010% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1791 (0.14, 9.38, 126.12 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 3.9, residual support = 43.6: QD2 LEU 57 - HN GLN 49 4.81 +/- 0.69 100.000% *100.0000% (0.61 3.90 43.61) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1793 (1.27, 8.38, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.576, support = 7.33, residual support = 132.1: HG LEU 50 - HN LEU 50 4.61 +/- 0.13 36.343% * 69.4298% (0.73 7.18 173.04) = 70.435% kept HB3 LYS+ 58 - HN LEU 50 4.32 +/- 0.64 54.442% * 18.2112% (0.17 8.13 36.22) = 27.675% kept HG13 ILE 79 - HN LEU 50 6.29 +/- 0.63 6.695% * 10.0426% (0.61 1.25 9.28) = 1.877% kept QG2 THR 10 - HN LEU 50 9.66 +/- 1.37 0.594% * 0.5045% (0.37 0.10 0.02) = 0.008% HB3 LEU 61 - HN LEU 50 8.63 +/- 1.06 1.324% * 0.0683% (0.26 0.02 1.41) = 0.003% HG LEU 31 - HN LEU 50 10.55 +/- 0.83 0.267% * 0.1673% (0.64 0.02 0.02) = 0.001% QG LYS+ 99 - HN ASP- 104 12.11 +/- 1.32 0.132% * 0.1357% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 50 12.29 +/- 0.99 0.110% * 0.0898% (0.34 0.02 0.02) = 0.000% HG LEU 50 - HN ASP- 104 35.10 +/- 9.33 0.014% * 0.1636% (0.62 0.02 0.02) = 0.000% QG LYS+ 21 - HN LEU 50 15.57 +/- 0.60 0.024% * 0.0618% (0.23 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 50 23.21 +/- 4.85 0.009% * 0.1604% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 25.03 +/- 6.13 0.006% * 0.0827% (0.31 0.02 0.02) = 0.000% HG13 ILE 79 - HN ASP- 104 33.17 +/- 8.31 0.003% * 0.1357% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 36.19 +/- 8.99 0.008% * 0.0379% (0.14 0.02 0.02) = 0.000% QG LYS+ 21 - HN ASP- 104 30.50 +/- 8.41 0.004% * 0.0523% (0.20 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 110 16.94 +/- 1.46 0.018% * 0.0086% (0.03 0.02 0.02) = 0.000% HG LEU 31 - HN ASP- 104 31.00 +/- 6.19 0.001% * 0.1416% (0.54 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 104 30.66 +/- 3.04 0.001% * 0.1470% (0.56 0.02 0.02) = 0.000% HB3 LEU 31 - HN ASP- 104 30.90 +/- 6.01 0.001% * 0.0760% (0.29 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 50 53.73 +/-11.61 0.000% * 0.1737% (0.66 0.02 0.02) = 0.000% HB3 LEU 61 - HN ASP- 104 32.65 +/- 5.75 0.000% * 0.0578% (0.22 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 110 48.91 +/-12.94 0.001% * 0.0096% (0.04 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 110 27.63 +/- 1.87 0.001% * 0.0079% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 49.75 +/-13.14 0.003% * 0.0022% (0.01 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 110 47.29 +/-11.77 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 37.01 +/- 8.67 0.000% * 0.0048% (0.02 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 110 45.37 +/- 9.61 0.000% * 0.0083% (0.03 0.02 0.02) = 0.000% HB3 LEU 61 - HN ARG+ 110 46.79 +/- 9.59 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 110 42.32 +/-10.89 0.000% * 0.0031% (0.01 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 110 45.21 +/- 9.26 0.000% * 0.0044% (0.02 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1794 (1.39, 8.38, 122.86 ppm): 24 chemical-shift based assignments, quality = 0.651, support = 8.01, residual support = 36.2: HB3 LYS+ 58 - HN LEU 50 4.32 +/- 0.64 72.261% * 89.9671% (0.67 8.13 36.22) = 96.925% kept HG2 LYS+ 58 - HN LEU 50 5.43 +/- 0.96 25.557% * 8.0561% (0.12 4.15 36.22) = 3.070% kept QG2 THR 10 - HN LEU 50 9.66 +/- 1.37 0.697% * 0.2554% (0.15 0.10 0.02) = 0.003% QB ALA 65 - HN LEU 50 12.77 +/- 2.27 0.477% * 0.1528% (0.46 0.02 0.02) = 0.001% HG LEU 28 - HN LEU 50 9.86 +/- 1.72 0.630% * 0.0859% (0.26 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN LEU 50 11.67 +/- 0.85 0.177% * 0.2497% (0.75 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN LEU 50 12.47 +/- 1.67 0.134% * 0.0628% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASP- 104 37.57 +/-10.15 0.013% * 0.2114% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 36.19 +/- 8.99 0.010% * 0.1873% (0.57 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 25.03 +/- 6.13 0.009% * 0.0419% (0.13 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 104 26.23 +/- 6.23 0.003% * 0.1293% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 104 37.56 +/- 8.91 0.010% * 0.0329% (0.10 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 104 40.26 +/- 6.41 0.000% * 0.1781% (0.54 0.02 0.02) = 0.000% HG LEU 28 - HN ASP- 104 31.43 +/- 5.53 0.001% * 0.0727% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 49.75 +/-13.14 0.003% * 0.0109% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 104 34.37 +/- 7.22 0.001% * 0.0532% (0.16 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ARG+ 110 50.95 +/-13.62 0.002% * 0.0123% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ARG+ 110 50.80 +/-13.61 0.010% * 0.0019% (0.01 0.02 0.02) = 0.000% QG LYS+ 119 - HN ARG+ 110 27.21 +/- 3.03 0.002% * 0.0104% (0.03 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 50 64.56 +/-13.79 0.000% * 0.2104% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ARG+ 110 48.32 +/-10.46 0.002% * 0.0031% (0.01 0.02 0.02) = 0.000% QB ALA 65 - HN ARG+ 110 37.97 +/- 8.01 0.001% * 0.0076% (0.02 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 37.01 +/- 8.67 0.001% * 0.0024% (0.01 0.02 0.02) = 0.000% HG LEU 28 - HN ARG+ 110 45.68 +/- 9.05 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1795 (9.78, 9.78, 127.35 ppm): 1 diagonal assignment: HN PHE 51 - HN PHE 51 (0.35) kept Peak 1796 (9.43, 9.78, 127.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1797 (8.79, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.24, support = 8.28, residual support = 48.0: T HN ARG+ 78 - HN PHE 51 3.18 +/- 0.44 100.000% *100.0000% (0.24 10.00 8.28 48.04) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1798 (8.36, 9.78, 127.35 ppm): 10 chemical-shift based assignments, quality = 0.157, support = 7.11, residual support = 106.1: HN LEU 50 - HN PHE 51 4.31 +/- 0.14 99.579% * 97.3146% (0.16 7.11 106.10) = 99.998% kept HN THR 11 - HN PHE 51 12.05 +/- 0.93 0.225% * 0.4892% (0.28 0.02 0.02) = 0.001% HN ASP- 104 - HN PHE 51 35.16 +/- 9.79 0.047% * 0.5896% (0.34 0.02 0.02) = 0.000% HN VAL 4 - HN PHE 51 16.95 +/- 0.89 0.030% * 0.4197% (0.24 0.02 0.02) = 0.000% HN ASP- 83 - HN PHE 51 15.09 +/- 0.53 0.056% * 0.1209% (0.07 0.02 0.02) = 0.000% HN ASN 88 - HN PHE 51 19.08 +/- 1.35 0.015% * 0.2974% (0.17 0.02 0.02) = 0.000% HN GLU- 3 - HN PHE 51 18.80 +/- 1.34 0.018% * 0.2293% (0.13 0.02 0.02) = 0.000% HN GLU- 101 - HN PHE 51 29.27 +/- 7.68 0.022% * 0.1209% (0.07 0.02 0.02) = 0.000% HN ASP- 105 - HN PHE 51 37.65 +/-10.20 0.007% * 0.2974% (0.17 0.02 0.02) = 0.000% HN ASP- 112 - HN PHE 51 54.18 +/-14.21 0.001% * 0.1209% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1799 (8.22, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.184, support = 6.17, residual support = 42.9: T HN ASP- 52 - HN PHE 51 4.32 +/- 0.12 99.974% * 99.5063% (0.18 10.00 6.17 42.94) = 100.000% kept HN ASP- 93 - HN PHE 51 22.01 +/- 3.50 0.010% * 0.1825% (0.34 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN PHE 51 20.25 +/- 2.63 0.014% * 0.0374% (0.07 1.00 0.02 0.02) = 0.000% HN THR 111 - HN PHE 51 51.07 +/-13.91 0.002% * 0.1514% (0.28 1.00 0.02 0.02) = 0.000% HN ARG+ 115 - HN PHE 51 61.90 +/-14.45 0.000% * 0.1224% (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 1800 (6.96, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.157, support = 7.07, residual support = 17.8: QD TYR 77 - HN PHE 51 4.18 +/- 0.73 99.716% * 99.8056% (0.16 7.07 17.75) = 99.999% kept QD TYR 22 - HN PHE 51 11.82 +/- 0.80 0.284% * 0.1944% (0.11 0.02 0.02) = 0.001% Distance limit 5.28 A violated in 0 structures by 0.03 A, kept. Peak 1801 (6.71, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 7.48, residual support = 160.4: QD PHE 51 - HN PHE 51 3.03 +/- 0.41 99.919% * 99.5922% (0.20 7.48 160.38) = 100.000% kept QD TYR 5 - HN PHE 51 10.42 +/- 0.71 0.081% * 0.4078% (0.30 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1802 (5.22, 9.78, 127.35 ppm): 3 chemical-shift based assignments, quality = 0.331, support = 7.11, residual support = 106.1: O HA LEU 50 - HN PHE 51 2.21 +/- 0.03 99.986% * 99.9317% (0.33 10.0 7.11 106.10) = 100.000% kept HA ALA 81 - HN PHE 51 9.90 +/- 0.43 0.013% * 0.0474% (0.16 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN PHE 51 15.36 +/- 0.75 0.001% * 0.0209% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.85, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.349, support = 2.54, residual support = 20.3: HA ILE 79 - HN PHE 51 4.24 +/- 0.56 97.870% * 97.8292% (0.35 2.54 20.26) = 99.985% kept HA ASP- 54 - HN PHE 51 9.13 +/- 1.04 1.616% * 0.7136% (0.32 0.02 0.02) = 0.012% HA THR 10 - HN PHE 51 11.18 +/- 0.89 0.369% * 0.6705% (0.30 0.02 0.02) = 0.003% HA ASN 12 - HN PHE 51 14.32 +/- 1.16 0.104% * 0.3178% (0.14 0.02 0.02) = 0.000% HA ASP- 83 - HN PHE 51 16.06 +/- 0.43 0.041% * 0.4689% (0.21 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1804 (5.13, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.28, support = 7.04, residual support = 160.4: O HA PHE 51 - HN PHE 51 2.93 +/- 0.00 99.678% * 99.7992% (0.28 10.0 7.04 160.38) = 100.000% kept HA LEU 7 - HN PHE 51 7.85 +/- 0.54 0.302% * 0.0311% (0.09 1.0 0.02 0.02) = 0.000% HA THR 11 - HN PHE 51 13.18 +/- 1.15 0.014% * 0.1041% (0.29 1.0 0.02 0.02) = 0.000% HA MET 46 - HN PHE 51 14.75 +/- 0.34 0.006% * 0.0656% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1805 (3.41, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.131, support = 4.88, residual support = 153.5: HA LEU 57 - HN PHE 51 5.01 +/- 0.36 100.000% *100.0000% (0.13 4.88 153.48) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1806 (3.31, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.318, support = 3.19, residual support = 18.6: QB TYR 77 - HN PHE 51 4.35 +/- 0.46 81.913% * 55.3818% (0.32 3.25 17.75) = 85.428% kept HB2 HIS 80 - HN PHE 51 5.86 +/- 0.62 17.530% * 44.1357% (0.29 2.86 23.68) = 14.570% kept HD2 ARG+ 74 - HN PHE 51 12.33 +/- 0.98 0.179% * 0.3565% (0.34 0.02 0.02) = 0.001% HA ARG+ 74 - HN PHE 51 10.74 +/- 0.47 0.378% * 0.1260% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1807 (2.96, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.267, support = 7.18, residual support = 160.4: O HB2 PHE 51 - HN PHE 51 2.93 +/- 0.61 99.324% * 99.4096% (0.27 10.0 7.18 160.38) = 99.999% kept HE3 LYS+ 58 - HN PHE 51 7.92 +/- 0.81 0.470% * 0.0684% (0.18 1.0 0.02 80.67) = 0.000% HB2 ASP- 55 - HN PHE 51 9.42 +/- 0.89 0.186% * 0.1289% (0.35 1.0 0.02 8.96) = 0.000% HG2 MET 26 - HN PHE 51 16.12 +/- 1.21 0.007% * 0.1230% (0.33 1.0 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN PHE 51 15.63 +/- 1.26 0.007% * 0.0290% (0.08 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN PHE 51 19.82 +/- 3.63 0.003% * 0.0684% (0.18 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 51 43.58 +/-12.12 0.001% * 0.1042% (0.28 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 51 19.60 +/- 1.27 0.002% * 0.0684% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1808 (2.71, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.347, support = 7.04, residual support = 160.4: O HB3 PHE 51 - HN PHE 51 3.17 +/- 0.55 99.883% * 99.8737% (0.35 10.0 7.04 160.38) = 100.000% kept HB2 TYR 5 - HN PHE 51 10.64 +/- 0.80 0.111% * 0.0251% (0.09 1.0 0.02 0.02) = 0.000% HB2 ASP- 93 - HN PHE 51 21.71 +/- 4.05 0.004% * 0.0732% (0.25 1.0 0.02 0.02) = 0.000% HB2 ASP- 44 - HN PHE 51 20.45 +/- 0.60 0.002% * 0.0280% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1809 (1.79, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN PHE 51 11.97 +/- 1.27 61.798% * 19.9036% (0.24 0.02 0.02) = 54.755% kept HB3 LYS+ 66 - HN PHE 51 15.57 +/- 2.36 16.889% * 25.9863% (0.31 0.02 0.02) = 19.537% kept QB GLU- 3 - HN PHE 51 16.10 +/- 0.71 10.876% * 28.9757% (0.35 0.02 0.02) = 14.029% kept HD2 LYS+ 20 - HN PHE 51 16.33 +/- 1.16 10.437% * 25.1344% (0.30 0.02 0.02) = 11.678% kept Distance limit 4.88 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 1810 (0.72, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.21, support = 4.86, residual support = 29.3: QD1 ILE 79 - HN PHE 51 4.97 +/- 1.08 61.277% * 46.5065% (0.21 5.23 20.26) = 85.337% kept QD1 LEU 57 - HN PHE 51 7.18 +/- 0.70 7.260% * 36.0704% (0.21 4.06 153.48) = 7.841% kept QG2 ILE 48 - HN PHE 51 6.76 +/- 0.51 10.654% * 10.6851% (0.17 1.50 0.02) = 3.409% kept QG2 VAL 73 - HN PHE 51 6.46 +/- 1.11 18.265% * 6.2259% (0.20 0.75 0.02) = 3.405% kept QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.911% * 0.1103% (0.13 0.02 0.02) = 0.003% QD2 LEU 35 - HN PHE 51 11.13 +/- 0.78 0.537% * 0.1660% (0.20 0.02 0.02) = 0.003% QG1 VAL 82 - HN PHE 51 10.32 +/- 0.72 1.010% * 0.0580% (0.07 0.02 0.02) = 0.002% QG2 VAL 4 - HN PHE 51 14.91 +/- 0.74 0.086% * 0.1779% (0.21 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.02 A, kept. Peak 1811 (0.86, 9.78, 127.35 ppm): 13 chemical-shift based assignments, quality = 0.323, support = 8.08, residual support = 103.0: QD1 LEU 50 - HN PHE 51 4.29 +/- 0.53 80.113% * 80.4776% (0.33 8.17 106.10) = 96.400% kept QG2 ILE 79 - HN PHE 51 6.07 +/- 0.57 13.251% * 18.0974% (0.11 5.63 20.26) = 3.585% kept QD1 LEU 7 - HN PHE 51 7.86 +/- 0.77 2.777% * 0.1592% (0.27 0.02 0.02) = 0.007% QD1 ILE 9 - HN PHE 51 9.59 +/- 1.34 1.306% * 0.1512% (0.25 0.02 0.02) = 0.003% QG2 ILE 9 - HN PHE 51 10.61 +/- 1.83 0.957% * 0.1263% (0.21 0.02 0.02) = 0.002% QD1 LEU 68 - HN PHE 51 10.13 +/- 0.87 0.551% * 0.1970% (0.33 0.02 0.02) = 0.002% QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.616% * 0.1579% (0.26 0.02 0.02) = 0.001% QG2 VAL 84 - HN PHE 51 13.16 +/- 0.93 0.130% * 0.0710% (0.12 0.02 0.02) = 0.000% QG2 VAL 39 - HN PHE 51 14.40 +/- 1.01 0.074% * 0.1179% (0.20 0.02 0.02) = 0.000% QG1 VAL 84 - HN PHE 51 15.05 +/- 0.77 0.054% * 0.1347% (0.23 0.02 0.02) = 0.000% HG LEU 71 - HN PHE 51 12.47 +/- 1.20 0.148% * 0.0412% (0.07 0.02 0.02) = 0.000% QD2 LEU 37 - HN PHE 51 17.52 +/- 1.24 0.023% * 0.2042% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HN PHE 51 49.53 +/-12.28 0.000% * 0.0643% (0.11 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1812 (1.25, 9.78, 127.35 ppm): 9 chemical-shift based assignments, quality = 0.19, support = 8.55, residual support = 104.5: HG LEU 50 - HN PHE 51 3.02 +/- 0.49 81.263% * 73.1964% (0.20 8.55 106.10) = 94.544% kept HB3 LYS+ 58 - HN PHE 51 4.11 +/- 0.39 15.750% * 20.8863% (0.06 8.78 80.67) = 5.229% kept HG13 ILE 79 - HN PHE 51 5.70 +/- 0.80 2.836% * 5.0252% (0.05 2.46 20.26) = 0.226% QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.089% * 0.1646% (0.19 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 51 11.68 +/- 0.96 0.032% * 0.2310% (0.27 0.02 0.02) = 0.000% HB3 LEU 61 - HN PHE 51 12.45 +/- 1.15 0.022% * 0.2996% (0.35 0.02 0.02) = 0.000% QG2 THR 85 - HN PHE 51 17.54 +/- 0.76 0.003% * 0.1031% (0.12 0.02 0.02) = 0.000% QG LYS+ 99 - HN PHE 51 24.36 +/- 6.20 0.005% * 0.0409% (0.05 0.02 0.02) = 0.000% QB ALA 116 - HN PHE 51 54.57 +/-12.36 0.000% * 0.0529% (0.06 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1813 (1.37, 9.78, 127.35 ppm): 10 chemical-shift based assignments, quality = 0.262, support = 8.78, residual support = 80.7: HB3 LYS+ 58 - HN PHE 51 4.11 +/- 0.39 92.004% * 98.5951% (0.26 8.78 80.67) = 99.980% kept HB3 LEU 7 - HN PHE 51 7.02 +/- 0.87 6.052% * 0.2599% (0.30 0.02 0.02) = 0.017% HG3 ARG+ 47 - HN PHE 51 11.05 +/- 1.20 0.342% * 0.1938% (0.23 0.02 0.02) = 0.001% QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.658% * 0.0730% (0.09 0.02 0.02) = 0.001% HG LEU 28 - HN PHE 51 12.80 +/- 1.81 0.164% * 0.2892% (0.34 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN PHE 51 9.90 +/- 1.00 0.599% * 0.0525% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN PHE 51 13.49 +/- 1.14 0.099% * 0.0925% (0.11 0.02 0.02) = 0.000% HB3 LEU 28 - HN PHE 51 13.79 +/- 0.99 0.075% * 0.0925% (0.11 0.02 0.02) = 0.000% QG LYS+ 109 - HN PHE 51 41.88 +/-11.86 0.006% * 0.1938% (0.23 0.02 0.02) = 0.000% QG LYS+ 119 - HN PHE 51 65.57 +/-14.54 0.000% * 0.1577% (0.18 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.01 A, kept. Peak 1814 (1.07, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.24, support = 7.1, residual support = 106.1: HB3 LEU 50 - HN PHE 51 4.31 +/- 0.19 97.176% * 98.8457% (0.24 7.11 106.10) = 99.990% kept QB ALA 81 - HN PHE 51 9.00 +/- 0.41 1.241% * 0.4041% (0.35 0.02 0.02) = 0.005% QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.715% * 0.3918% (0.34 0.02 0.02) = 0.003% QD2 LEU 71 - HN PHE 51 9.98 +/- 1.10 0.769% * 0.2782% (0.24 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN PHE 51 13.91 +/- 1.12 0.098% * 0.0802% (0.07 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1815 (0.87, 8.24, 118.83 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.23, residual support = 6.62: QD1 LEU 50 - HN ASP- 52 5.10 +/- 0.57 96.061% * 97.4336% (0.98 4.23 6.63) = 99.986% kept QD1 LEU 7 - HN ASP- 52 10.43 +/- 0.59 1.716% * 0.4603% (0.98 0.02 0.02) = 0.008% QD1 LEU 68 - HN ASP- 52 12.47 +/- 0.82 0.544% * 0.3226% (0.69 0.02 0.02) = 0.002% QG2 THR 10 - HN ASP- 52 13.77 +/- 1.57 0.417% * 0.3659% (0.78 0.02 0.02) = 0.002% QD1 ILE 9 - HN ASP- 52 12.93 +/- 1.26 0.548% * 0.1931% (0.41 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASP- 52 14.08 +/- 1.81 0.462% * 0.1450% (0.31 0.02 0.02) = 0.001% QG2 VAL 38 - HN ASP- 52 17.14 +/- 0.97 0.085% * 0.1450% (0.31 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 52 17.54 +/- 0.74 0.074% * 0.1602% (0.34 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 52 20.94 +/- 1.27 0.025% * 0.3589% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 52 17.82 +/- 0.93 0.066% * 0.1306% (0.28 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASP- 52 51.30 +/-13.22 0.001% * 0.2849% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1816 (0.72, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.605, support = 5.89, residual support = 18.9: QD1 LEU 57 - HN ASP- 52 7.64 +/- 0.76 34.935% * 82.0294% (0.61 6.75 22.22) = 85.166% kept QD1 ILE 79 - HN ASP- 52 7.84 +/- 0.97 32.069% * 13.1993% (0.61 1.09 0.14) = 12.580% kept QG2 VAL 73 - HN ASP- 52 8.64 +/- 0.93 18.911% * 3.8765% (0.57 0.34 0.02) = 2.179% kept QG2 ILE 48 - HN ASP- 52 9.47 +/- 0.65 10.196% * 0.1950% (0.49 0.02 0.02) = 0.059% QG2 THR 10 - HN ASP- 52 13.77 +/- 1.57 1.246% * 0.1507% (0.38 0.02 0.02) = 0.006% QD2 LEU 35 - HN ASP- 52 14.47 +/- 0.75 0.767% * 0.2269% (0.57 0.02 0.02) = 0.005% QG1 VAL 82 - HN ASP- 52 12.96 +/- 0.62 1.545% * 0.0793% (0.20 0.02 0.02) = 0.004% QG2 VAL 4 - HN ASP- 52 16.65 +/- 0.72 0.330% * 0.2430% (0.61 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 14 structures by 0.99 A, kept. Peak 1817 (0.84, 7.83, 105.77 ppm): 12 chemical-shift based assignments, quality = 0.289, support = 0.745, residual support = 0.741: QD1 LEU 50 - HN GLY 53 6.01 +/- 0.94 89.524% * 61.2530% (0.29 0.75 0.75) = 99.404% kept QG2 ILE 79 - HN GLY 53 10.62 +/- 0.63 3.818% * 3.9040% (0.70 0.02 0.02) = 0.270% QD1 ILE 9 - HN GLY 53 14.14 +/- 1.29 0.972% * 4.2010% (0.75 0.02 0.02) = 0.074% QG2 ILE 9 - HN GLY 53 15.33 +/- 1.85 0.682% * 4.3434% (0.77 0.02 0.02) = 0.054% QD1 LEU 68 - HN GLY 53 13.40 +/- 1.08 0.835% * 3.3267% (0.59 0.02 0.02) = 0.050% QG2 THR 10 - HN GLY 53 14.95 +/- 1.74 0.772% * 3.1076% (0.55 0.02 0.02) = 0.044% QD1 LEU 7 - HN GLY 53 11.44 +/- 0.75 2.423% * 0.8615% (0.15 0.02 0.02) = 0.038% HG LEU 71 - HN GLY 53 15.01 +/- 1.49 0.409% * 3.3267% (0.59 0.02 0.02) = 0.025% QG2 VAL 84 - HN GLY 53 16.75 +/- 0.84 0.266% * 4.0184% (0.72 0.02 0.02) = 0.019% QG1 VAL 84 - HN GLY 53 18.60 +/- 0.88 0.127% * 4.3145% (0.77 0.02 0.02) = 0.010% QG2 VAL 39 - HN GLY 53 19.08 +/- 0.97 0.122% * 4.3531% (0.78 0.02 0.02) = 0.010% QD2 LEU 37 - HN GLY 53 22.17 +/- 1.35 0.050% * 2.9902% (0.53 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 9 structures by 0.71 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1818 (2.46, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.471, support = 3.11, residual support = 25.7: HB3 ASP- 54 - HN GLY 53 5.33 +/- 0.21 99.914% * 98.0192% (0.47 3.11 25.67) = 100.000% kept QB ASP- 15 - HN GLY 53 20.44 +/- 2.70 0.053% * 0.3905% (0.29 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLY 53 22.63 +/- 0.99 0.018% * 0.7952% (0.59 0.02 0.02) = 0.000% HB3 ASP- 90 - HN GLY 53 25.20 +/- 3.72 0.015% * 0.7952% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1819 (3.33, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.657, support = 0.02, residual support = 12.3: QB TYR 77 - HN GLY 53 7.23 +/- 0.76 84.718% * 30.4977% (0.67 0.02 13.69) = 89.913% kept HA ARG+ 74 - HN GLY 53 12.41 +/- 1.13 3.427% * 30.4977% (0.67 0.02 0.02) = 3.637% kept HB2 HIS 80 - HN GLY 53 10.92 +/- 0.75 8.578% * 10.8517% (0.24 0.02 0.02) = 3.239% kept HD2 ARG+ 74 - HN GLY 53 12.83 +/- 1.50 3.277% * 28.1529% (0.62 0.02 0.02) = 3.211% kept Distance limit 5.50 A violated in 16 structures by 1.52 A, eliminated. Peak unassigned. Peak 1820 (3.76, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 4.39, residual support = 25.7: O HA2 GLY 53 - HN ASP- 54 3.34 +/- 0.27 99.974% * 99.8821% (0.70 10.0 4.39 25.67) = 100.000% kept HA2 GLY 53 - HN LEU 71 14.79 +/- 2.26 0.025% * 0.0504% (0.36 1.0 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 24.66 +/- 0.69 0.001% * 0.0226% (0.16 1.0 0.02 0.02) = 0.000% HA2 GLY 40 - HN ASP- 54 28.95 +/- 1.52 0.000% * 0.0449% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1821 (4.84, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.457, support = 4.46, residual support = 42.5: O HA ASP- 54 - HN ASP- 54 2.50 +/- 0.19 99.966% * 99.2872% (0.46 10.0 4.46 42.48) = 100.000% kept HA ILE 79 - HN ASP- 54 11.38 +/- 0.71 0.014% * 0.1282% (0.59 1.0 0.02 0.02) = 0.000% HA ILE 79 - HN LEU 71 11.12 +/- 0.63 0.015% * 0.0647% (0.30 1.0 0.02 0.02) = 0.000% HA THR 10 - HN ASP- 54 17.83 +/- 1.26 0.001% * 0.1535% (0.71 1.0 0.02 0.02) = 0.000% HA THR 10 - HN LEU 71 16.87 +/- 1.25 0.001% * 0.0774% (0.36 1.0 0.02 0.02) = 0.000% HA ASN 12 - HN ASP- 54 19.95 +/- 1.98 0.001% * 0.1114% (0.51 1.0 0.02 0.02) = 0.000% HA ASP- 54 - HN LEU 71 17.83 +/- 1.43 0.001% * 0.0501% (0.23 1.0 0.02 0.02) = 0.000% HA ASN 12 - HN LEU 71 22.14 +/- 0.99 0.000% * 0.0562% (0.26 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 54 22.41 +/- 0.87 0.000% * 0.0474% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 71 19.94 +/- 1.01 0.000% * 0.0239% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1822 (2.71, 8.28, 118.51 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 2.31, residual support = 8.96: HB3 PHE 51 - HN ASP- 55 4.90 +/- 1.16 99.811% * 98.9172% (0.86 2.31 8.96) = 100.000% kept HB2 TYR 5 - HN ASP- 55 15.96 +/- 1.37 0.167% * 0.2154% (0.22 0.02 0.02) = 0.000% HB2 ASP- 93 - HN ASP- 55 26.12 +/- 5.04 0.015% * 0.6272% (0.63 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 55 26.87 +/- 0.85 0.007% * 0.2402% (0.24 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 4 structures by 0.59 A, kept. Peak 1823 (2.09, 8.28, 118.51 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 5.29, residual support = 13.6: HG3 GLN 56 - HN ASP- 55 3.92 +/- 0.66 87.001% * 80.0579% (0.82 5.32 13.62) = 96.541% kept HB2 GLN 56 - HN ASP- 55 5.57 +/- 0.43 12.980% * 19.2269% (0.24 4.35 13.62) = 3.459% kept HB2 LEU 28 - HN ASP- 55 20.66 +/- 0.98 0.006% * 0.2759% (0.75 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 55 22.52 +/- 1.49 0.003% * 0.2430% (0.66 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 55 20.13 +/- 0.98 0.007% * 0.0982% (0.27 0.02 0.02) = 0.000% HB VAL 38 - HN ASP- 55 23.16 +/- 1.25 0.003% * 0.0982% (0.27 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1824 (1.92, 8.28, 118.51 ppm): 8 chemical-shift based assignments, quality = 0.859, support = 4.41, residual support = 13.6: HB3 GLN 56 - HN ASP- 55 4.47 +/- 0.60 99.687% * 98.2418% (0.86 4.41 13.62) = 99.999% kept QB GLU- 94 - HN ASP- 55 23.56 +/- 5.01 0.054% * 0.4336% (0.84 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 55 15.45 +/- 1.41 0.105% * 0.1532% (0.30 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 55 18.30 +/- 2.29 0.032% * 0.2906% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 55 20.71 +/- 1.91 0.018% * 0.4029% (0.78 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 55 30.80 +/- 8.48 0.085% * 0.0693% (0.13 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 55 21.18 +/- 1.57 0.016% * 0.1000% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 55 25.20 +/- 0.75 0.004% * 0.3086% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1825 (1.58, 8.32, 117.31 ppm): 10 chemical-shift based assignments, quality = 0.827, support = 4.08, residual support = 55.4: HB2 LEU 57 - HN GLN 56 6.49 +/- 0.21 20.664% * 78.1491% (0.85 5.71 83.48) = 65.849% kept QD LYS+ 58 - HN GLN 56 6.01 +/- 1.81 44.873% * 14.0053% (0.91 0.95 1.16) = 25.626% kept HB3 LYS+ 58 - HN GLN 56 6.15 +/- 0.33 32.307% * 6.4604% (0.41 0.96 1.16) = 8.511% kept HB3 GLN 49 - HN GLN 56 9.99 +/- 1.07 1.802% * 0.1560% (0.48 0.02 0.02) = 0.011% HG2 ARG+ 47 - HN GLN 56 14.71 +/- 1.80 0.148% * 0.2940% (0.91 0.02 0.02) = 0.002% QD LYS+ 66 - HN GLN 56 15.96 +/- 1.56 0.124% * 0.1444% (0.45 0.02 0.02) = 0.001% QD LYS+ 69 - HN GLN 56 16.84 +/- 1.20 0.069% * 0.1444% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLN 56 24.90 +/- 1.33 0.007% * 0.2862% (0.88 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLN 56 58.08 +/-14.41 0.004% * 0.2862% (0.88 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLN 56 28.21 +/- 1.18 0.003% * 0.0740% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1826 (1.39, 8.32, 117.31 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 0.963, residual support = 1.16: HB3 LYS+ 58 - HN GLN 56 6.15 +/- 0.33 96.940% * 92.9128% (0.80 0.96 1.16) = 99.954% kept HB2 ARG+ 74 - HN GLN 56 13.01 +/- 1.17 1.418% * 2.1643% (0.90 0.02 0.02) = 0.034% QG2 THR 10 - HN GLN 56 14.52 +/- 1.85 0.955% * 0.4373% (0.18 0.02 0.02) = 0.005% QB ALA 65 - HN GLN 56 18.46 +/- 2.37 0.273% * 1.2501% (0.52 0.02 0.02) = 0.004% HG LEU 28 - HN GLN 56 17.31 +/- 1.52 0.229% * 0.8287% (0.34 0.02 0.02) = 0.002% HG3 LYS+ 66 - HN GLN 56 18.09 +/- 1.81 0.183% * 0.4916% (0.20 0.02 0.02) = 0.001% QG LYS+ 119 - HN GLN 56 67.40 +/-15.81 0.001% * 1.9153% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.65 A, kept. Peak 1827 (2.30, 6.87, 113.96 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.68, residual support = 234.1: O HG2 GLN 56 - HE22 GLN 56 4.03 +/- 0.19 100.000% *100.0000% (0.98 10.0 4.68 234.10) = 100.000% kept Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1828 (2.43, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 0.02, residual support = 0.02: HB3 ASP- 83 - HN GLN 56 21.61 +/- 0.95 55.442% * 45.1266% (0.63 0.02 0.02) = 50.575% kept HG3 MET 26 - HN GLN 56 22.44 +/- 1.43 44.558% * 54.8734% (0.77 0.02 0.02) = 49.425% kept Distance limit 4.51 A violated in 20 structures by 14.97 A, eliminated. Peak unassigned. Peak 1829 (1.55, 8.83, 113.53 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 6.81, residual support = 62.5: HG LEU 61 - HN THR 62 4.23 +/- 0.80 86.838% * 98.2215% (0.71 6.81 62.52) = 99.981% kept HG2 LYS+ 66 - HN THR 62 8.37 +/- 1.54 6.169% * 0.1614% (0.40 0.02 0.02) = 0.012% HG2 ARG+ 47 - HN THR 62 7.34 +/- 0.98 5.566% * 0.0802% (0.20 0.02 0.02) = 0.005% QD LYS+ 58 - HN THR 62 11.03 +/- 1.80 0.841% * 0.0898% (0.22 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN THR 62 11.92 +/- 1.18 0.326% * 0.2121% (0.52 0.02 0.02) = 0.001% QD LYS+ 69 - HN THR 62 13.72 +/- 1.08 0.121% * 0.3324% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN THR 62 15.21 +/- 1.16 0.066% * 0.3230% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN THR 62 15.88 +/- 1.76 0.053% * 0.1480% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 62 19.54 +/- 1.77 0.014% * 0.2883% (0.71 0.02 0.02) = 0.000% QB ARG+ 115 - HN THR 62 53.42 +/-11.10 0.007% * 0.0631% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN THR 62 61.34 +/-12.32 0.000% * 0.0802% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1830 (1.16, 9.49, 128.40 ppm): 9 chemical-shift based assignments, quality = 0.847, support = 9.49, residual support = 185.3: HB3 LEU 57 - HN LYS+ 58 4.32 +/- 0.09 97.303% * 99.0620% (0.85 9.49 185.26) = 99.997% kept HG2 ARG+ 74 - HN LYS+ 58 11.78 +/- 1.65 0.395% * 0.2386% (0.97 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 58 11.79 +/- 1.54 0.352% * 0.1907% (0.77 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN LYS+ 58 9.30 +/- 0.73 1.109% * 0.0371% (0.15 0.02 0.02) = 0.000% HG13 ILE 48 - HN LYS+ 58 10.58 +/- 0.95 0.530% * 0.0422% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - HN LYS+ 58 43.77 +/-11.74 0.091% * 0.2359% (0.96 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 58 12.42 +/- 1.32 0.210% * 0.0371% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HN LYS+ 58 19.80 +/- 0.67 0.011% * 0.0743% (0.30 0.02 0.02) = 0.000% QG LYS+ 118 - HN LYS+ 58 63.99 +/-13.44 0.000% * 0.0821% (0.33 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1831 (4.84, 6.90, 104.17 ppm): 5 chemical-shift based assignments, quality = 0.25, support = 0.02, residual support = 0.02: HA ILE 79 - HN GLY 59 6.63 +/- 0.76 92.859% * 23.7497% (0.25 0.02 0.02) = 93.734% kept HA ASP- 54 - HN GLY 59 11.62 +/- 0.45 3.916% * 18.3938% (0.19 0.02 0.02) = 3.061% kept HA THR 10 - HN GLY 59 12.85 +/- 1.50 2.045% * 28.4336% (0.30 0.02 0.02) = 2.471% kept HA ASN 12 - HN GLY 59 15.92 +/- 1.28 0.580% * 20.6470% (0.22 0.02 0.02) = 0.509% kept HA ASP- 83 - HN GLY 59 15.65 +/- 1.19 0.600% * 8.7759% (0.09 0.02 0.02) = 0.224% Distance limit 5.50 A violated in 13 structures by 1.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1832 (1.39, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.727, support = 1.04, residual support = 0.806: HB2 ARG+ 74 - HN GLY 72 6.51 +/- 1.06 28.557% * 55.9488% (0.87 1.17 0.84) = 74.803% kept HG3 LYS+ 66 - HN GLY 72 5.86 +/- 1.38 55.955% * 5.9220% (0.20 0.54 1.15) = 15.514% kept QB ALA 65 - HN GLY 72 9.38 +/- 1.48 6.524% * 25.4617% (0.50 0.92 0.02) = 7.778% kept HG LEU 28 - HN GLY 72 9.34 +/- 1.38 3.340% * 10.7688% (0.33 0.59 0.02) = 1.684% kept HB3 LYS+ 58 - HN GLY 72 8.65 +/- 1.15 5.495% * 0.8555% (0.78 0.02 0.02) = 0.220% QG2 THR 10 - HN GLY 72 15.35 +/- 1.39 0.129% * 0.1939% (0.18 0.02 0.02) = 0.001% QG LYS+ 119 - HN GLY 72 66.65 +/-12.10 0.000% * 0.8492% (0.77 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.01 A, kept. Peak 1833 (1.26, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.841, support = 2.72, residual support = 5.16: HG LEU 50 - HN GLY 72 8.08 +/- 0.67 30.117% * 75.7760% (0.89 3.00 6.09) = 84.120% kept HG13 ILE 79 - HN GLY 72 8.67 +/- 0.57 18.957% * 22.1491% (0.61 1.27 0.26) = 15.477% kept HG LEU 31 - HN GLY 72 9.65 +/- 1.10 11.827% * 0.4677% (0.82 0.02 0.02) = 0.204% HB3 LYS+ 58 - HN GLY 72 8.65 +/- 1.15 25.049% * 0.1077% (0.19 0.02 0.02) = 0.099% HB3 LEU 61 - HN GLY 72 11.39 +/- 1.82 5.411% * 0.2271% (0.40 0.02 0.02) = 0.045% HB3 LEU 31 - HN GLY 72 10.59 +/- 0.89 6.239% * 0.1728% (0.30 0.02 0.02) = 0.040% QG2 THR 10 - HN GLY 72 15.35 +/- 1.39 0.726% * 0.2514% (0.44 0.02 0.02) = 0.007% QG LYS+ 21 - HN GLY 72 13.19 +/- 0.63 1.561% * 0.1128% (0.20 0.02 0.02) = 0.006% QG LYS+ 99 - HN GLY 72 24.83 +/- 5.54 0.109% * 0.3480% (0.61 0.02 0.02) = 0.001% QB ALA 116 - HN GLY 72 55.28 +/-10.61 0.003% * 0.3872% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 19 structures by 1.90 A, eliminated. Peak unassigned. Peak 1834 (2.52, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.231, support = 4.67, residual support = 16.4: HB3 ASP- 63 - HN ALA 65 4.46 +/- 0.76 88.070% * 88.8067% (0.23 4.72 16.61) = 98.904% kept HB3 ASP- 30 - HN ALA 65 8.17 +/- 1.38 8.162% * 10.2930% (0.27 0.47 0.02) = 1.062% kept QB MET 96 - HN ALA 65 17.27 +/- 8.55 3.753% * 0.7014% (0.43 0.02 0.02) = 0.033% HB2 ASP- 90 - HN ALA 65 21.86 +/- 4.02 0.015% * 0.1989% (0.12 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1835 (0.51, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.423, support = 4.44, residual support = 4.44: QD1 LEU 28 - HN ALA 65 3.40 +/- 0.62 100.000% *100.0000% (0.42 4.44 4.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1836 (0.84, 7.99, 118.10 ppm): 12 chemical-shift based assignments, quality = 0.334, support = 1.71, residual support = 2.21: HG LEU 71 - HN ALA 65 5.20 +/- 0.73 87.002% * 88.4787% (0.33 1.71 2.22) = 99.839% kept QD1 LEU 68 - HN ALA 65 8.68 +/- 0.79 4.704% * 1.0344% (0.33 0.02 0.02) = 0.063% QG2 ILE 79 - HN ALA 65 9.77 +/- 0.88 2.281% * 1.2139% (0.39 0.02 0.02) = 0.036% QG2 VAL 84 - HN ALA 65 12.34 +/- 0.92 0.661% * 1.2494% (0.40 0.02 0.02) = 0.011% QG2 ILE 9 - HN ALA 65 13.45 +/- 1.93 0.597% * 1.3505% (0.44 0.02 0.02) = 0.010% QD1 LEU 50 - HN ALA 65 10.47 +/- 0.96 1.479% * 0.5080% (0.16 0.02 0.02) = 0.010% QG1 VAL 84 - HN ALA 65 13.18 +/- 1.09 0.490% * 1.3415% (0.43 0.02 0.02) = 0.009% QD1 ILE 9 - HN ALA 65 13.09 +/- 1.14 0.465% * 1.3062% (0.42 0.02 0.02) = 0.008% QD1 LEU 7 - HN ALA 65 10.48 +/- 0.86 1.611% * 0.2679% (0.09 0.02 0.02) = 0.006% QG2 THR 10 - HN ALA 65 13.95 +/- 1.31 0.384% * 0.9663% (0.31 0.02 0.02) = 0.005% QG2 VAL 39 - HN ALA 65 15.79 +/- 1.17 0.145% * 1.3535% (0.44 0.02 0.02) = 0.003% QD2 LEU 37 - HN ALA 65 15.72 +/- 1.65 0.180% * 0.9297% (0.30 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 1 structures by 0.16 A, kept. Peak 1837 (3.84, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.347, support = 4.3, residual support = 21.8: O HA1 GLY 64 - HN GLY 64 2.81 +/- 0.16 96.042% * 98.2165% (0.35 10.0 4.30 21.77) = 99.998% kept QB SER 95 - HN GLY 64 15.74 +/- 9.99 3.584% * 0.0363% (0.13 1.0 0.02 0.14) = 0.001% HB THR 41 - HN GLY 86 8.99 +/- 2.23 0.237% * 0.0942% (0.33 1.0 0.02 0.02) = 0.000% QB SER 95 - HN GLY 86 15.13 +/- 3.77 0.059% * 0.0942% (0.33 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 86 11.88 +/- 1.51 0.027% * 0.0768% (0.27 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN GLY 64 10.53 +/- 0.77 0.041% * 0.0296% (0.10 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 86 16.99 +/- 1.66 0.003% * 0.2756% (0.97 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN GLY 86 17.33 +/- 1.31 0.002% * 0.2550% (0.90 1.0 0.02 0.02) = 0.000% QB SER 103 - HN GLY 86 24.77 +/- 5.65 0.001% * 0.2756% (0.97 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN GLY 86 17.52 +/- 1.56 0.002% * 0.0768% (0.27 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 64 23.16 +/- 2.15 0.000% * 0.1062% (0.37 1.0 0.02 0.02) = 0.000% HB THR 41 - HN GLY 64 19.60 +/- 0.83 0.001% * 0.0363% (0.13 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 64 19.94 +/- 1.25 0.001% * 0.0296% (0.10 1.0 0.02 0.02) = 0.000% QB SER 103 - HN GLY 64 27.31 +/- 5.31 0.000% * 0.1062% (0.37 1.0 0.02 0.02) = 0.000% QB SER 113 - HN GLY 64 49.11 +/- 9.86 0.000% * 0.0645% (0.23 1.0 0.02 0.02) = 0.000% QB SER 113 - HN GLY 86 46.28 +/-10.00 0.000% * 0.1676% (0.59 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 86 40.27 +/- 8.82 0.000% * 0.0426% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 64 42.69 +/- 7.58 0.000% * 0.0164% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1838 (0.13, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.45, residual support = 22.2: QD2 LEU 57 - HN ASP- 52 6.07 +/- 0.81 100.000% *100.0000% (0.99 7.45 22.22) = 100.000% kept Distance limit 5.50 A violated in 7 structures by 0.68 A, kept. Peak 1839 (3.52, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 3.5, residual support = 7.76: HA2 GLY 64 - HN LYS+ 66 4.05 +/- 0.43 100.000% *100.0000% (0.91 3.50 7.76) = 100.000% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1840 (0.51, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.954, support = 3.17, residual support = 6.87: QD1 LEU 28 - HN LYS+ 66 3.81 +/- 0.86 100.000% *100.0000% (0.95 3.17 6.87) = 100.000% kept Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1841 (1.06, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.474, support = 9.43, residual support = 28.8: QD2 LEU 71 - HN SER 67 4.33 +/- 0.91 99.407% * 99.3853% (0.47 9.43 28.78) = 99.999% kept HB3 LEU 50 - HN SER 67 11.97 +/- 1.11 0.303% * 0.2109% (0.47 0.02 0.02) = 0.001% QB ALA 81 - HN SER 67 13.23 +/- 1.27 0.201% * 0.1862% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 16.01 +/- 1.39 0.090% * 0.2176% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1842 (0.83, 8.69, 114.78 ppm): 11 chemical-shift based assignments, quality = 0.472, support = 8.77, residual support = 28.8: HG LEU 71 - HN SER 67 3.61 +/- 0.84 94.927% * 86.5610% (0.47 8.79 28.78) = 99.401% kept QD1 LEU 68 - HN SER 67 6.88 +/- 0.49 3.988% * 12.3775% (0.10 6.01 38.11) = 0.597% kept QD2 LEU 61 - HN SER 67 10.21 +/- 1.63 0.585% * 0.1348% (0.32 0.02 0.02) = 0.001% QG2 ILE 79 - HN SER 67 10.38 +/- 0.89 0.277% * 0.1740% (0.42 0.02 0.02) = 0.001% QG2 ILE 9 - HN SER 67 14.54 +/- 2.07 0.062% * 0.1096% (0.26 0.02 0.02) = 0.000% QD1 ILE 9 - HN SER 67 13.28 +/- 1.21 0.072% * 0.0856% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 16.01 +/- 1.39 0.027% * 0.1393% (0.34 0.02 0.02) = 0.000% QG2 VAL 84 - HN SER 67 15.88 +/- 1.00 0.021% * 0.1668% (0.40 0.02 0.02) = 0.000% QG1 VAL 84 - HN SER 67 16.97 +/- 1.11 0.014% * 0.1014% (0.24 0.02 0.02) = 0.000% QG2 VAL 39 - HN SER 67 18.12 +/- 0.90 0.010% * 0.1179% (0.28 0.02 0.02) = 0.000% QD2 LEU 37 - HN SER 67 17.10 +/- 1.65 0.017% * 0.0321% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1843 (0.60, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.413, support = 4.85, residual support = 37.3: QD2 LEU 68 - HN SER 67 5.05 +/- 0.37 70.167% * 94.2424% (0.42 4.94 38.11) = 97.756% kept QB ALA 24 - HN SER 67 5.99 +/- 0.71 28.914% * 5.2372% (0.17 0.67 0.54) = 2.239% kept QD1 LEU 35 - HN SER 67 11.04 +/- 1.03 0.832% * 0.4556% (0.50 0.02 0.02) = 0.006% QG2 THR 10 - HN SER 67 16.01 +/- 1.39 0.086% * 0.0648% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1844 (2.93, 8.49, 117.89 ppm): 11 chemical-shift based assignments, quality = 0.478, support = 3.14, residual support = 27.4: HB2 ASP- 70 - HN LEU 68 6.10 +/- 0.31 38.947% * 51.6785% (0.53 3.00 9.64) = 52.243% kept HG2 MET 26 - HN LEU 68 6.10 +/- 1.09 40.821% * 44.9214% (0.42 3.30 46.91) = 47.598% kept HB2 ASP- 30 - HN LEU 68 7.92 +/- 0.83 9.510% * 0.3440% (0.53 0.02 0.02) = 0.085% HB2 ASP- 63 - HN LEU 68 9.45 +/- 1.41 3.750% * 0.3440% (0.53 0.02 0.02) = 0.033% HD3 ARG+ 74 - HN LEU 68 8.93 +/- 1.37 6.111% * 0.1875% (0.29 0.02 0.02) = 0.030% HE2 LYS+ 33 - HN LEU 68 13.73 +/- 1.27 0.365% * 0.5449% (0.84 0.02 0.02) = 0.005% HE3 LYS+ 58 - HN LEU 68 13.60 +/- 1.41 0.318% * 0.5449% (0.84 0.02 0.02) = 0.005% HB2 PHE 51 - HN LEU 68 16.06 +/- 1.41 0.139% * 0.4173% (0.64 0.02 0.02) = 0.002% HB3 PHE 16 - HN LEU 68 23.50 +/- 1.36 0.012% * 0.4173% (0.64 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LEU 68 21.60 +/- 1.54 0.021% * 0.2072% (0.32 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 68 41.53 +/- 9.26 0.005% * 0.3930% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 1845 (1.79, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.842, support = 2.33, residual support = 2.88: HB3 LYS+ 66 - HN LEU 68 6.61 +/- 0.48 54.449% * 97.6308% (0.84 2.35 2.91) = 99.232% kept QB GLU- 3 - HN LEU 68 7.09 +/- 1.02 41.377% * 0.9275% (0.94 0.02 0.02) = 0.716% kept HB2 LEU 61 - HN LEU 68 11.11 +/- 1.53 3.695% * 0.6371% (0.64 0.02 0.02) = 0.044% HD2 LYS+ 20 - HN LEU 68 14.73 +/- 0.97 0.479% * 0.8045% (0.81 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 1 structures by 0.43 A, kept. Peak 1846 (1.92, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.407, support = 3.41, residual support = 35.4: HB2 LEU 71 - HN LEU 68 4.71 +/- 0.57 81.298% * 31.1509% (0.32 3.52 41.96) = 83.217% kept HB2 LYS+ 66 - HN LEU 68 7.34 +/- 0.50 7.608% * 66.9446% (0.84 2.87 2.91) = 16.736% kept HG3 GLU- 3 - HN LEU 68 7.55 +/- 1.53 10.515% * 0.1156% (0.21 0.02 0.02) = 0.040% HB3 LYS+ 33 - HN LEU 68 11.83 +/- 0.86 0.408% * 0.3568% (0.64 0.02 0.02) = 0.005% QB GLU- 94 - HN LEU 68 19.55 +/- 5.41 0.083% * 0.5012% (0.91 0.02 0.02) = 0.001% HB3 GLU- 19 - HN LEU 68 16.53 +/- 0.92 0.050% * 0.3360% (0.61 0.02 0.02) = 0.001% HB3 GLN 56 - HN LEU 68 18.50 +/- 1.36 0.026% * 0.5148% (0.93 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 68 24.81 +/- 6.32 0.013% * 0.0801% (0.14 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.01 A, kept. Peak 1847 (1.57, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.537, support = 3.93, residual support = 44.5: QD LYS+ 69 - HN LEU 68 6.23 +/- 0.58 24.156% * 65.4380% (0.75 4.40 46.60) = 54.327% kept HB3 LYS+ 69 - HN LEU 68 5.19 +/- 0.39 61.460% * 19.3851% (0.29 3.38 46.60) = 40.946% kept QD LYS+ 66 - HN LEU 68 6.99 +/- 0.41 10.322% * 13.2586% (0.21 3.21 2.91) = 4.703% kept QD LYS+ 58 - HN LEU 68 11.66 +/- 1.51 0.673% * 0.3102% (0.78 0.02 0.02) = 0.007% HG LEU 61 - HN LEU 68 11.26 +/- 2.25 2.117% * 0.0827% (0.21 0.02 0.02) = 0.006% HG3 LYS+ 34 - HN LEU 68 12.07 +/- 1.10 0.471% * 0.3584% (0.91 0.02 0.02) = 0.006% HB3 LYS+ 58 - HN LEU 68 12.48 +/- 1.40 0.362% * 0.1845% (0.47 0.02 0.02) = 0.002% HG2 ARG+ 47 - HN LEU 68 15.39 +/- 0.81 0.094% * 0.2974% (0.75 0.02 0.02) = 0.001% HB2 LEU 57 - HN LEU 68 16.54 +/- 1.42 0.062% * 0.2402% (0.61 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN LEU 68 14.29 +/- 0.99 0.153% * 0.0827% (0.21 0.02 0.02) = 0.000% HB3 GLN 49 - HN LEU 68 14.77 +/- 1.01 0.129% * 0.0926% (0.23 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 68 54.93 +/- 9.86 0.000% * 0.2697% (0.68 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1848 (4.67, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 5.8, residual support = 31.5: HA SER 67 - HN LYS+ 69 3.76 +/- 0.12 97.469% * 98.7458% (0.76 5.80 31.48) = 99.994% kept HA SER 27 - HN LYS+ 69 7.35 +/- 0.77 2.360% * 0.2344% (0.52 0.02 0.02) = 0.006% HA LEU 61 - HN LYS+ 69 11.69 +/- 1.53 0.146% * 0.3405% (0.76 0.02 0.02) = 0.001% HA ARG+ 47 - HN LYS+ 69 16.45 +/- 0.79 0.015% * 0.2344% (0.52 0.02 0.02) = 0.000% HA MET 18 - HN LYS+ 69 19.59 +/- 0.68 0.005% * 0.3568% (0.79 0.02 0.02) = 0.000% HA PRO 17 - HN LYS+ 69 19.86 +/- 0.94 0.005% * 0.0882% (0.20 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1849 (5.30, 8.45, 118.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1850 (1.42, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.652, support = 4.0, residual support = 13.6: HG3 LYS+ 66 - HN ASP- 70 4.14 +/- 1.38 88.372% * 82.7816% (0.65 4.06 13.87) = 97.978% kept QB ALA 65 - HN ASP- 70 7.75 +/- 0.98 9.529% * 15.7998% (0.57 0.89 0.02) = 2.016% kept HB2 ARG+ 74 - HN ASP- 70 9.00 +/- 1.18 1.682% * 0.1543% (0.25 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN ASP- 70 12.36 +/- 1.23 0.212% * 0.3943% (0.63 0.02 0.02) = 0.001% HG2 LYS+ 58 - HN ASP- 70 13.04 +/- 1.13 0.138% * 0.3795% (0.61 0.02 0.02) = 0.001% HG13 ILE 9 - HN ASP- 70 17.00 +/- 1.62 0.035% * 0.0814% (0.13 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 70 20.95 +/- 0.73 0.007% * 0.3434% (0.55 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 16.69 +/- 1.36 0.025% * 0.0658% (0.11 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 1 structures by 0.13 A, kept. Peak 1851 (1.25, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.559, support = 0.0199, residual support = 0.0199: HG LEU 31 - HN ASP- 70 9.78 +/- 1.05 40.892% * 21.3988% (0.65 0.02 0.02) = 55.833% kept HG LEU 50 - HN ASP- 70 11.55 +/- 0.74 14.354% * 18.9369% (0.57 0.02 0.02) = 17.344% kept HB3 LEU 61 - HN ASP- 70 12.47 +/- 1.67 12.097% * 17.4810% (0.53 0.02 0.02) = 13.493% kept HG13 ILE 79 - HN ASP- 70 11.07 +/- 0.76 18.683% * 7.4468% (0.22 0.02 0.02) = 8.877% kept HB3 LYS+ 58 - HN ASP- 70 12.36 +/- 1.23 11.382% * 3.9717% (0.12 0.02 0.02) = 2.885% kept QG2 THR 10 - HN ASP- 70 16.69 +/- 1.36 1.777% * 11.3886% (0.34 0.02 0.02) = 1.291% kept QG LYS+ 99 - HN ASP- 70 24.63 +/- 6.19 0.423% * 7.4468% (0.22 0.02 0.02) = 0.201% QG2 THR 85 - HN ASP- 70 21.08 +/- 1.11 0.385% * 2.9545% (0.09 0.02 0.02) = 0.073% QB ALA 116 - HN ASP- 70 55.02 +/-10.00 0.008% * 8.9750% (0.27 0.02 0.02) = 0.004% Distance limit 4.34 A violated in 20 structures by 3.93 A, eliminated. Peak unassigned. Peak 1852 (1.08, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.247, support = 7.51, residual support = 72.9: QD2 LEU 71 - HN ASP- 70 5.20 +/- 0.71 97.652% * 97.8477% (0.25 7.52 72.89) = 99.992% kept HB3 LEU 50 - HN ASP- 70 11.12 +/- 0.62 1.208% * 0.2604% (0.25 0.02 0.02) = 0.003% QB ALA 81 - HN ASP- 70 13.92 +/- 0.96 0.338% * 0.6222% (0.59 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN ASP- 70 12.84 +/- 0.83 0.520% * 0.3111% (0.30 0.02 0.02) = 0.002% QG2 THR 10 - HN ASP- 70 16.69 +/- 1.36 0.136% * 0.6641% (0.63 0.02 0.02) = 0.001% QG2 THR 11 - HN ASP- 70 17.55 +/- 1.00 0.087% * 0.1730% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASP- 70 18.48 +/- 0.79 0.060% * 0.1215% (0.12 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.11 A, kept. Peak 1853 (0.85, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.351, support = 7.24, residual support = 62.8: HG LEU 71 - HN ASP- 70 4.56 +/- 0.52 81.640% * 40.8301% (0.30 7.68 72.89) = 84.068% kept QD1 LEU 68 - HN ASP- 70 6.60 +/- 0.38 10.999% * 57.3380% (0.65 4.93 9.64) = 15.905% kept QD1 LEU 50 - HN ASP- 70 7.94 +/- 0.40 3.577% * 0.1629% (0.45 0.02 0.02) = 0.015% QD1 LEU 7 - HN ASP- 70 8.34 +/- 0.50 2.722% * 0.1063% (0.30 0.02 0.02) = 0.007% QG2 ILE 79 - HN ASP- 70 10.48 +/- 0.58 0.631% * 0.1439% (0.40 0.02 0.02) = 0.002% QD1 ILE 9 - HN ASP- 70 13.35 +/- 1.09 0.175% * 0.2289% (0.64 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASP- 70 15.00 +/- 2.07 0.113% * 0.2127% (0.59 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 70 16.69 +/- 1.36 0.047% * 0.1746% (0.49 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 70 18.25 +/- 1.51 0.028% * 0.2244% (0.62 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 70 17.22 +/- 0.89 0.031% * 0.1534% (0.43 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 70 18.52 +/- 1.19 0.020% * 0.2190% (0.61 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 70 19.12 +/- 0.73 0.017% * 0.2058% (0.57 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.02 A, kept. Peak 1854 (0.63, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 5.22, residual support = 8.02: QB ALA 24 - HN ASP- 70 4.33 +/- 0.47 98.607% * 99.4059% (0.65 5.22 8.02) = 99.997% kept QG1 VAL 4 - HN ASP- 70 10.31 +/- 0.34 0.654% * 0.3545% (0.61 0.02 0.02) = 0.002% QD1 ILE 48 - HN ASP- 70 11.47 +/- 0.95 0.420% * 0.0760% (0.13 0.02 0.02) = 0.000% QD1 LEU 35 - HN ASP- 70 11.77 +/- 0.77 0.280% * 0.0958% (0.16 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 16.69 +/- 1.36 0.039% * 0.0679% (0.12 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.01 A, kept. Peak 1855 (3.59, 8.26, 123.21 ppm): 4 chemical-shift based assignments, quality = 0.568, support = 2.81, residual support = 7.86: HA ALA 24 - HN ASP- 70 5.59 +/- 0.28 83.487% * 90.1243% (0.57 2.85 8.02) = 98.093% kept HA2 GLY 25 - HN ASP- 70 7.43 +/- 0.62 16.167% * 9.0438% (0.35 0.47 0.02) = 1.906% kept HA LYS+ 32 - HN ASP- 70 14.26 +/- 0.96 0.330% * 0.2485% (0.22 0.02 0.02) = 0.001% HD3 PRO 17 - HN ASP- 70 24.08 +/- 1.67 0.015% * 0.5834% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1856 (2.63, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 5.1, residual support = 57.9: HB3 ASP- 70 - HN LYS+ 69 4.86 +/- 0.45 97.345% * 98.4399% (0.95 5.10 57.94) = 99.997% kept HB3 ASP- 75 - HN LYS+ 69 9.74 +/- 0.61 1.689% * 0.0792% (0.20 0.02 0.02) = 0.001% QB ASN 29 - HN LYS+ 69 11.96 +/- 0.69 0.527% * 0.1949% (0.48 0.02 0.02) = 0.001% HB3 ASP- 6 - HN LYS+ 69 13.09 +/- 0.41 0.280% * 0.1646% (0.41 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN LYS+ 69 15.37 +/- 0.58 0.113% * 0.3696% (0.91 0.02 0.02) = 0.000% QE LYS+ 99 - HN LYS+ 69 24.58 +/- 6.59 0.029% * 0.1795% (0.44 0.02 0.02) = 0.000% QB MET 102 - HN LYS+ 69 27.75 +/- 6.37 0.011% * 0.3787% (0.93 0.02 0.02) = 0.000% QB ASP- 105 - HN LYS+ 69 33.02 +/- 7.13 0.004% * 0.1236% (0.30 0.02 0.02) = 0.000% QB ASP- 112 - HN LYS+ 69 48.70 +/-10.30 0.002% * 0.0701% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1857 (1.25, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 0.02, residual support = 0.02: HG LEU 31 - HN LYS+ 69 8.28 +/- 1.09 55.556% * 21.3988% (0.97 0.02 0.02) = 71.021% kept HG LEU 50 - HN LYS+ 69 10.93 +/- 0.71 10.510% * 18.9369% (0.86 0.02 0.02) = 11.890% kept HG13 ILE 79 - HN LYS+ 69 9.79 +/- 0.71 20.695% * 7.4468% (0.34 0.02 0.02) = 9.207% kept HB3 LEU 61 - HN LYS+ 69 12.95 +/- 1.57 5.086% * 17.4810% (0.79 0.02 0.02) = 5.311% kept HB3 LYS+ 58 - HN LYS+ 69 12.29 +/- 1.27 6.301% * 3.9717% (0.18 0.02 0.02) = 1.495% kept QG2 THR 10 - HN LYS+ 69 15.75 +/- 1.22 1.330% * 11.3886% (0.52 0.02 0.02) = 0.905% kept QG LYS+ 99 - HN LYS+ 69 24.14 +/- 6.03 0.290% * 7.4468% (0.34 0.02 0.02) = 0.129% QG2 THR 85 - HN LYS+ 69 20.60 +/- 0.97 0.229% * 2.9545% (0.13 0.02 0.02) = 0.040% QB ALA 116 - HN LYS+ 69 54.66 +/- 9.96 0.003% * 8.9750% (0.41 0.02 0.02) = 0.002% Distance limit 4.32 A violated in 20 structures by 3.05 A, eliminated. Peak unassigned. Peak 1858 (1.40, 7.70, 120.47 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 4.15, residual support = 8.11: HB2 ARG+ 74 - HN VAL 73 5.92 +/- 0.86 41.956% * 97.2503% (0.87 4.19 8.17) = 99.169% kept HG3 LYS+ 66 - HN VAL 73 6.97 +/- 1.14 19.366% * 1.1439% (0.45 0.10 0.02) = 0.538% kept HB3 LYS+ 58 - HN VAL 73 7.26 +/- 1.23 16.098% * 0.4453% (0.83 0.02 0.02) = 0.174% QB ALA 65 - HN VAL 73 9.70 +/- 1.98 7.543% * 0.4260% (0.80 0.02 0.02) = 0.078% HG2 LYS+ 58 - HN VAL 73 8.27 +/- 0.99 5.702% * 0.1675% (0.31 0.02 0.02) = 0.023% HG LEU 28 - HN VAL 73 8.52 +/- 1.54 8.958% * 0.0758% (0.14 0.02 0.02) = 0.016% QG2 THR 10 - HN VAL 73 13.54 +/- 1.24 0.324% * 0.0907% (0.17 0.02 0.02) = 0.001% QB ALA 13 - HN VAL 73 17.86 +/- 0.84 0.051% * 0.1225% (0.23 0.02 0.02) = 0.000% QG LYS+ 119 - HN VAL 73 66.06 +/-12.29 0.000% * 0.2780% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.23 A, kept. Peak 1859 (1.27, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.807, support = 1.57, residual support = 5.95: HG LEU 50 - HN VAL 73 6.11 +/- 0.70 36.783% * 50.1291% (0.77 1.70 7.75) = 58.858% kept HG13 ILE 79 - HN VAL 73 6.31 +/- 0.48 27.623% * 46.3157% (0.87 1.39 3.41) = 40.838% kept HG LEU 31 - HN VAL 73 8.02 +/- 1.05 8.764% * 0.4562% (0.59 0.02 0.02) = 0.128% HB3 LYS+ 58 - HN VAL 73 7.26 +/- 1.23 18.641% * 0.1712% (0.22 0.02 0.02) = 0.102% HB3 LEU 31 - HN VAL 73 9.24 +/- 0.74 3.130% * 0.4562% (0.59 0.02 0.02) = 0.046% HG12 ILE 48 - HN VAL 73 9.88 +/- 1.05 2.230% * 0.1395% (0.18 0.02 0.02) = 0.010% HB3 LEU 61 - HN VAL 73 10.65 +/- 1.66 1.754% * 0.1395% (0.18 0.02 0.02) = 0.008% QG LYS+ 21 - HN VAL 73 11.85 +/- 0.67 0.657% * 0.3432% (0.45 0.02 0.02) = 0.007% QG2 THR 10 - HN VAL 73 13.54 +/- 1.24 0.347% * 0.3342% (0.44 0.02 0.02) = 0.004% QG LYS+ 99 - HN VAL 73 23.98 +/- 5.35 0.038% * 0.6670% (0.87 0.02 0.02) = 0.001% QG LYS+ 92 - HN VAL 73 22.09 +/- 3.60 0.034% * 0.1570% (0.20 0.02 0.02) = 0.000% QB ALA 116 - HN VAL 73 54.77 +/-10.60 0.000% * 0.6912% (0.90 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 2 structures by 0.43 A, kept. Peak 1860 (3.13, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 4.05, residual support = 18.4: HA VAL 73 - HN GLY 72 5.00 +/- 0.15 99.990% * 98.9698% (0.40 4.05 18.40) = 100.000% kept HB2 PHE 16 - HN GLY 72 23.70 +/- 1.72 0.010% * 1.0302% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1861 (2.91, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.779, support = 6.31, residual support = 33.6: HB2 ASP- 70 - HN GLY 72 5.15 +/- 0.19 73.593% * 80.6594% (0.77 6.68 35.95) = 93.277% kept HD3 ARG+ 74 - HN GLY 72 6.66 +/- 1.21 23.587% * 18.1099% (0.89 1.30 0.84) = 6.712% kept HB2 ASP- 63 - HN GLY 72 9.73 +/- 1.55 2.387% * 0.2417% (0.77 0.02 0.02) = 0.009% HB2 ASP- 30 - HN GLY 72 13.35 +/- 0.98 0.267% * 0.2417% (0.77 0.02 0.02) = 0.001% HB2 ASP- 54 - HN GLY 72 16.57 +/- 1.87 0.091% * 0.2499% (0.80 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLY 72 17.02 +/- 1.27 0.063% * 0.2417% (0.77 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 72 24.68 +/- 1.62 0.007% * 0.2129% (0.68 0.02 0.02) = 0.000% HB3 TYR 100 - HN GLY 72 29.00 +/- 6.22 0.007% * 0.0430% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1862 (2.64, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 6.16, residual support = 36.0: HB3 ASP- 70 - HN GLY 72 5.37 +/- 0.26 98.477% * 98.4741% (0.65 6.16 35.95) = 99.998% kept HB2 ASP- 75 - HN GLY 72 11.24 +/- 0.60 1.310% * 0.1224% (0.25 0.02 0.02) = 0.002% HE3 LYS+ 32 - HN GLY 72 15.78 +/- 0.95 0.168% * 0.3525% (0.71 0.02 0.02) = 0.001% QB MET 102 - HN GLY 72 28.62 +/- 6.05 0.019% * 0.3365% (0.68 0.02 0.02) = 0.000% QB ASP- 105 - HN GLY 72 33.97 +/- 7.47 0.013% * 0.3948% (0.80 0.02 0.02) = 0.000% QB ASP- 112 - HN GLY 72 49.36 +/-11.15 0.013% * 0.3197% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1863 (2.64, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.668, support = 8.07, residual support = 72.9: HB3 ASP- 70 - HN LEU 71 3.78 +/- 0.25 99.362% * 97.5096% (0.67 8.07 72.89) = 99.999% kept QB ASP- 105 - HN ASP- 54 37.48 +/-11.06 0.100% * 0.2188% (0.60 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN LEU 71 14.61 +/- 0.77 0.032% * 0.2666% (0.74 0.02 0.02) = 0.000% HB2 ASP- 75 - HN LEU 71 12.48 +/- 0.54 0.084% * 0.0926% (0.26 0.02 0.02) = 0.000% HB2 ASP- 75 - HN GLU- 8 10.43 +/- 0.71 0.260% * 0.0208% (0.06 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLU- 8 13.34 +/- 1.34 0.062% * 0.0599% (0.17 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 54 32.74 +/- 7.78 0.014% * 0.1864% (0.52 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 54 14.80 +/- 0.91 0.030% * 0.0678% (0.19 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 54 18.87 +/- 1.75 0.008% * 0.1771% (0.49 0.02 0.02) = 0.000% QB MET 102 - HN GLU- 8 26.23 +/- 7.16 0.020% * 0.0572% (0.16 0.02 0.02) = 0.000% HB3 ASP- 70 - HN GLU- 8 16.78 +/- 0.58 0.014% * 0.0543% (0.15 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 54 51.75 +/-14.68 0.004% * 0.1771% (0.49 0.02 0.02) = 0.000% QB MET 102 - HN LEU 71 27.84 +/- 5.94 0.002% * 0.2545% (0.70 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 54 21.95 +/- 1.13 0.003% * 0.1953% (0.54 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 71 48.80 +/-10.50 0.002% * 0.2418% (0.67 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 71 33.30 +/- 6.82 0.001% * 0.2986% (0.83 0.02 0.02) = 0.000% QB ASP- 105 - HN GLU- 8 31.59 +/- 8.85 0.002% * 0.0671% (0.19 0.02 0.02) = 0.000% QB ASP- 112 - HN GLU- 8 47.14 +/-11.61 0.000% * 0.0543% (0.15 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1864 (3.87, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.744, support = 7.81, residual support = 12.3: HA LEU 68 - HN GLY 72 4.16 +/- 0.27 94.406% * 77.9157% (0.74 7.90 12.45) = 98.483% kept HB3 SER 67 - HN GLY 72 7.07 +/- 0.86 5.470% * 20.7112% (0.82 1.90 0.02) = 1.517% kept QB SER 95 - HN GLY 72 20.68 +/- 7.25 0.062% * 0.2314% (0.87 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 72 45.57 +/-10.96 0.018% * 0.2278% (0.86 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 72 17.69 +/- 1.14 0.018% * 0.0729% (0.27 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 72 21.94 +/- 0.91 0.005% * 0.1972% (0.74 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 72 22.55 +/- 0.93 0.004% * 0.2355% (0.89 0.02 0.02) = 0.000% HB THR 41 - HN GLY 72 24.27 +/- 1.35 0.003% * 0.2314% (0.87 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 72 21.60 +/- 1.84 0.006% * 0.0656% (0.25 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 72 22.18 +/- 0.91 0.004% * 0.0589% (0.22 0.02 0.02) = 0.000% QB SER 103 - HN GLY 72 30.84 +/- 6.61 0.005% * 0.0526% (0.20 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1865 (2.20, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.461, support = 4.41, residual support = 9.63: HB2 LEU 68 - HN ASP- 70 5.97 +/- 0.19 57.754% * 38.8943% (0.43 3.91 9.64) = 55.473% kept HG LEU 68 - HN ASP- 70 6.77 +/- 0.69 30.378% * 59.2622% (0.50 5.04 9.64) = 44.458% kept HB2 MET 26 - HN ASP- 70 8.91 +/- 0.63 5.551% * 0.2351% (0.50 0.02 0.02) = 0.032% HG2 GLU- 3 - HN ASP- 70 9.45 +/- 1.36 4.993% * 0.2570% (0.55 0.02 0.02) = 0.032% HG2 PRO 23 - HN ASP- 70 11.80 +/- 0.44 0.961% * 0.1742% (0.37 0.02 0.02) = 0.004% HG2 GLN 49 - HN ASP- 70 16.47 +/- 1.27 0.143% * 0.1049% (0.22 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 70 19.53 +/- 1.10 0.050% * 0.1990% (0.43 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 70 21.44 +/- 0.97 0.027% * 0.2910% (0.62 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 70 23.86 +/- 5.61 0.055% * 0.1379% (0.30 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 70 23.42 +/- 2.84 0.020% * 0.2351% (0.50 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 70 26.85 +/- 6.08 0.017% * 0.1619% (0.35 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 70 19.32 +/- 0.68 0.051% * 0.0475% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1866 (1.39, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.855, support = 3.27, residual support = 3.38: HB2 ARG+ 74 - HN GLY 76 5.92 +/- 0.38 94.849% * 94.6275% (0.86 3.27 3.38) = 99.839% kept HB3 LYS+ 58 - HN GLY 76 10.59 +/- 1.02 3.489% * 4.0577% (0.76 0.16 0.02) = 0.157% QB ALA 65 - HN GLY 76 16.44 +/- 2.12 0.436% * 0.3338% (0.49 0.02 0.02) = 0.002% HG LEU 28 - HN GLY 76 15.73 +/- 1.55 0.319% * 0.2213% (0.33 0.02 0.02) = 0.001% QG2 THR 10 - HN GLY 76 14.18 +/- 0.83 0.591% * 0.1168% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN GLY 76 15.63 +/- 1.01 0.316% * 0.1313% (0.19 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 76 67.21 +/-13.98 0.000% * 0.5115% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.44 A, kept. Peak 1867 (1.39, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 3.61, residual support = 38.5: HB2 ARG+ 74 - HN TYR 77 4.81 +/- 0.55 93.573% * 85.2491% (0.98 3.64 38.64) = 99.051% kept HB3 LYS+ 58 - HN TYR 77 8.23 +/- 1.10 5.577% * 13.6853% (0.87 0.66 21.91) = 0.948% kept QB ALA 65 - HN TYR 77 15.46 +/- 2.24 0.236% * 0.2706% (0.56 0.02 0.02) = 0.001% HG LEU 28 - HN TYR 77 14.37 +/- 1.60 0.175% * 0.1794% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 77 13.51 +/- 0.97 0.260% * 0.0947% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN TYR 77 14.29 +/- 1.06 0.179% * 0.1064% (0.22 0.02 0.02) = 0.000% QG LYS+ 119 - HN TYR 77 67.10 +/-13.86 0.000% * 0.4146% (0.87 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.05 A, kept. Peak 1868 (1.66, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.945, support = 3.83, residual support = 32.9: HG LEU 7 - HN TYR 77 5.02 +/- 0.68 83.204% * 52.8584% (0.96 3.82 32.93) = 86.039% kept HB2 LEU 7 - HN TYR 77 6.69 +/- 0.52 15.494% * 46.0391% (0.83 3.85 32.93) = 13.955% kept QD LYS+ 99 - HN TYR 77 25.13 +/- 7.23 1.158% * 0.2860% (1.00 0.02 0.02) = 0.006% HB2 ARG+ 47 - HN TYR 77 17.70 +/- 0.77 0.057% * 0.0797% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN TYR 77 16.61 +/- 0.87 0.076% * 0.0442% (0.15 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 77 24.32 +/- 3.07 0.011% * 0.1178% (0.41 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 77 64.06 +/-12.97 0.000% * 0.2841% (0.99 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 77 67.58 +/-13.53 0.000% * 0.1623% (0.56 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 77 71.02 +/-13.66 0.000% * 0.1285% (0.45 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.11 A, kept. Peak 1869 (0.36, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 3.64, residual support = 38.6: HB3 ARG+ 74 - HN TYR 77 5.00 +/- 0.43 97.347% * 99.8537% (0.83 3.64 38.64) = 99.996% kept QD2 LEU 31 - HN TYR 77 9.38 +/- 0.56 2.653% * 0.1463% (0.22 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1870 (2.76, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 2.11, residual support = 2.59: HB2 ASP- 6 - HN TYR 77 6.37 +/- 0.77 26.754% * 79.9234% (0.41 3.11 4.13) = 61.510% kept HB2 TYR 5 - HN TYR 77 5.24 +/- 0.74 73.196% * 18.2797% (0.56 0.52 0.14) = 38.489% kept HG2 GLU- 36 - HN TYR 77 20.68 +/- 0.89 0.025% * 1.2372% (0.99 0.02 0.02) = 0.001% QB ASN 88 - HN TYR 77 20.75 +/- 1.57 0.026% * 0.5597% (0.45 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.14 A, kept. Peak 1871 (2.64, 7.61, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.277, support = 3.26, residual support = 7.77: HB2 ASP- 75 - HN TYR 77 5.06 +/- 0.09 98.344% * 92.0613% (0.28 3.27 7.77) = 99.972% kept QB MET 102 - HN TYR 77 28.95 +/- 8.55 1.370% * 1.5500% (0.76 0.02 0.02) = 0.023% HB3 ASP- 70 - HN TYR 77 14.26 +/- 0.65 0.206% * 1.4728% (0.72 0.02 0.02) = 0.003% HE3 LYS+ 32 - HN TYR 77 17.87 +/- 1.10 0.055% * 1.6241% (0.80 0.02 0.02) = 0.001% QB ASP- 105 - HN TYR 77 34.15 +/-10.10 0.025% * 1.8190% (0.89 0.02 0.02) = 0.000% QB ASP- 112 - HN TYR 77 49.60 +/-12.54 0.001% * 1.4728% (0.72 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.01 A, kept. Peak 1872 (3.11, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 0.02, residual support = 3.41: HA VAL 73 - HN ILE 79 6.83 +/- 0.49 100.000% *100.0000% (0.82 0.02 3.41) = 100.000% kept Distance limit 5.50 A violated in 17 structures by 1.34 A, eliminated. Peak unassigned. Peak 1873 (2.74, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.751, support = 0.02, residual support = 3.98: HB2 TYR 5 - HN ILE 79 7.87 +/- 0.37 47.226% * 59.7922% (0.89 0.02 0.02) = 79.778% kept HB3 PHE 51 - HN ILE 79 7.83 +/- 1.22 51.909% * 13.3414% (0.20 0.02 20.26) = 19.566% kept HG2 GLU- 36 - HN ILE 79 15.77 +/- 1.08 0.865% * 26.8664% (0.40 0.02 0.02) = 0.656% kept Distance limit 5.50 A violated in 17 structures by 1.35 A, eliminated. Peak unassigned. Peak 1874 (2.02, 9.24, 128.32 ppm): 14 chemical-shift based assignments, quality = 0.613, support = 7.93, residual support = 65.3: HB ILE 79 - HN HIS 80 4.43 +/- 0.22 52.376% * 80.3208% (0.66 8.66 56.76) = 84.605% kept HG3 GLN 49 - HN HIS 80 4.66 +/- 0.81 42.128% * 18.1535% (0.33 3.94 112.03) = 15.380% kept HG3 GLU- 60 - HN HIS 80 8.77 +/- 2.15 1.881% * 0.1747% (0.63 0.02 0.02) = 0.007% HB ILE 9 - HN HIS 80 8.85 +/- 1.38 1.732% * 0.0996% (0.36 0.02 0.02) = 0.003% HG3 MET 46 - HN HIS 80 8.87 +/- 0.76 1.037% * 0.1446% (0.52 0.02 0.02) = 0.003% QB MET 18 - HN HIS 80 9.90 +/- 0.75 0.466% * 0.1697% (0.61 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN HIS 80 13.09 +/- 0.61 0.083% * 0.1300% (0.47 0.02 0.02) = 0.000% HB2 GLU- 19 - HN HIS 80 12.01 +/- 1.10 0.161% * 0.0526% (0.19 0.02 0.02) = 0.000% QB LYS+ 99 - HN HIS 80 21.04 +/- 4.85 0.027% * 0.1855% (0.66 0.02 0.02) = 0.000% HB3 MET 26 - HN HIS 80 13.59 +/- 1.05 0.071% * 0.0375% (0.13 0.02 0.02) = 0.000% HB VAL 97 - HN HIS 80 21.12 +/- 4.08 0.017% * 0.1446% (0.52 0.02 0.02) = 0.000% QG MET 96 - HN HIS 80 19.17 +/- 2.88 0.013% * 0.1300% (0.47 0.02 0.02) = 0.000% QG MET 102 - HN HIS 80 26.38 +/- 5.98 0.007% * 0.0778% (0.28 0.02 0.02) = 0.000% HB VAL 114 - HN HIS 80 57.42 +/-12.78 0.000% * 0.1790% (0.64 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1875 (1.80, 9.24, 128.32 ppm): 7 chemical-shift based assignments, quality = 0.229, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN HIS 80 9.51 +/- 1.23 24.322% * 11.9058% (0.25 0.02 0.02) = 31.226% kept HB3 MET 46 - HN HIS 80 9.67 +/- 0.63 18.746% * 10.8208% (0.23 0.02 0.02) = 21.874% kept HG LEU 35 - HN HIS 80 9.05 +/- 1.05 28.890% * 6.2779% (0.13 0.02 0.02) = 19.558% kept HB2 LEU 35 - HN HIS 80 9.37 +/- 0.69 22.334% * 6.2779% (0.13 0.02 0.02) = 15.119% kept HB3 LYS+ 66 - HN HIS 80 14.65 +/- 2.55 2.905% * 19.2407% (0.41 0.02 0.02) = 6.027% kept HD2 LYS+ 20 - HN HIS 80 13.95 +/- 0.94 2.060% * 17.9599% (0.38 0.02 0.02) = 3.990% kept QB GLU- 3 - HN HIS 80 16.62 +/- 0.62 0.743% * 27.5171% (0.59 0.02 0.02) = 2.206% kept Distance limit 5.50 A violated in 20 structures by 1.70 A, eliminated. Peak unassigned. Peak 1876 (1.60, 9.24, 128.32 ppm): 13 chemical-shift based assignments, quality = 0.608, support = 6.01, residual support = 112.0: HB3 GLN 49 - HN HIS 80 3.63 +/- 0.60 93.982% * 98.1485% (0.61 6.01 112.03) = 99.991% kept HB3 LYS+ 58 - HN HIS 80 7.42 +/- 0.58 2.041% * 0.1199% (0.22 0.02 0.02) = 0.003% HG2 ARG+ 47 - HN HIS 80 7.78 +/- 1.21 1.866% * 0.1242% (0.23 0.02 0.02) = 0.003% HB2 LEU 57 - HN HIS 80 9.03 +/- 1.10 0.703% * 0.1772% (0.33 0.02 0.02) = 0.001% HB VAL 73 - HN HIS 80 9.29 +/- 0.68 0.553% * 0.1366% (0.25 0.02 0.02) = 0.001% QD LYS+ 58 - HN HIS 80 8.98 +/- 0.63 0.669% * 0.1123% (0.21 0.02 0.02) = 0.001% QD LYS+ 66 - HN HIS 80 13.11 +/- 1.72 0.076% * 0.3360% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN HIS 80 15.57 +/- 1.97 0.033% * 0.1242% (0.23 0.02 0.02) = 0.000% HB3 LEU 37 - HN HIS 80 18.02 +/- 0.88 0.009% * 0.3632% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN HIS 80 15.77 +/- 0.97 0.021% * 0.0810% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN HIS 80 15.39 +/- 0.90 0.024% * 0.0637% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN HIS 80 15.17 +/- 0.74 0.024% * 0.0637% (0.12 0.02 0.02) = 0.000% QB ARG+ 115 - HN HIS 80 53.90 +/-11.83 0.000% * 0.1496% (0.28 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1877 (1.44, 9.24, 128.32 ppm): 7 chemical-shift based assignments, quality = 0.352, support = 4.98, residual support = 34.2: HG12 ILE 79 - HN HIS 80 5.05 +/- 0.63 55.149% * 46.2137% (0.17 6.92 56.76) = 59.788% kept HG2 ARG+ 78 - HN HIS 80 6.01 +/- 1.53 32.888% * 51.9588% (0.63 2.10 0.76) = 40.087% kept HB3 LYS+ 58 - HN HIS 80 7.42 +/- 0.58 5.626% * 0.5346% (0.68 0.02 0.02) = 0.071% HG13 ILE 9 - HN HIS 80 9.33 +/- 1.41 2.332% * 0.5249% (0.66 0.02 0.02) = 0.029% HG2 LYS+ 58 - HN HIS 80 8.78 +/- 1.09 2.970% * 0.2606% (0.33 0.02 0.02) = 0.018% QB ALA 13 - HN HIS 80 10.61 +/- 1.24 0.900% * 0.3248% (0.41 0.02 1.78) = 0.007% HG3 LYS+ 66 - HN HIS 80 14.28 +/- 1.66 0.135% * 0.1826% (0.23 0.02 0.02) = 0.001% Distance limit 5.15 A violated in 0 structures by 0.02 A, kept. Peak 1878 (1.09, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.404, support = 3.52, residual support = 30.5: QB ALA 81 - HN HIS 80 4.93 +/- 0.21 57.141% * 26.6455% (0.21 4.76 52.81) = 50.345% kept QG2 THR 10 - HN HIS 80 6.61 +/- 1.32 21.163% * 37.5109% (0.63 2.21 6.04) = 26.249% kept QG2 THR 11 - HN HIS 80 6.92 +/- 1.71 20.119% * 35.1605% (0.57 2.32 10.06) = 23.390% kept HG3 LYS+ 32 - HN HIS 80 10.08 +/- 1.20 0.989% * 0.3559% (0.66 0.02 0.02) = 0.012% HG3 LYS+ 20 - HN HIS 80 11.97 +/- 1.20 0.324% * 0.2637% (0.49 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN HIS 80 12.16 +/- 0.72 0.265% * 0.0636% (0.12 0.02 0.02) = 0.001% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1879 (2.26, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 4.01, residual support = 17.8: HB2 GLN 49 - HN ALA 81 6.00 +/- 0.92 31.946% * 93.5531% (0.91 4.32 19.85) = 89.736% kept HG2 MET 46 - HN ALA 81 5.13 +/- 0.66 65.883% * 5.1750% (0.16 1.32 0.28) = 10.237% kept HG2 GLU- 19 - HN ALA 81 11.03 +/- 1.30 0.954% * 0.3753% (0.79 0.02 0.02) = 0.011% HB VAL 84 - HN ALA 81 10.97 +/- 0.43 0.681% * 0.4483% (0.94 0.02 0.02) = 0.009% HB3 TYR 22 - HN ALA 81 11.51 +/- 0.83 0.536% * 0.4483% (0.94 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1880 (2.02, 8.69, 131.78 ppm): 14 chemical-shift based assignments, quality = 0.736, support = 3.55, residual support = 13.2: HB ILE 79 - HN ALA 81 6.17 +/- 0.38 19.590% * 56.1852% (0.92 4.41 18.47) = 53.002% kept HB ILE 9 - HN ALA 81 6.36 +/- 1.49 23.468% * 24.0413% (0.49 3.51 4.43) = 27.169% kept HG3 GLN 49 - HN ALA 81 6.83 +/- 1.19 19.558% * 11.6611% (0.46 1.84 19.85) = 10.982% kept HG3 MET 46 - HN ALA 81 6.08 +/- 0.93 28.626% * 6.3502% (0.72 0.64 0.28) = 8.754% kept QB MET 18 - HN ALA 81 7.46 +/- 0.96 6.556% * 0.2334% (0.84 0.02 0.02) = 0.074% HG3 GLU- 60 - HN ALA 81 10.96 +/- 2.20 1.056% * 0.2402% (0.87 0.02 0.02) = 0.012% HB3 LYS+ 34 - HN ALA 81 11.78 +/- 1.02 0.369% * 0.1788% (0.65 0.02 0.02) = 0.003% HB2 GLU- 19 - HN ALA 81 11.81 +/- 1.13 0.422% * 0.0724% (0.26 0.02 0.02) = 0.001% QB LYS+ 99 - HN ALA 81 19.76 +/- 4.78 0.074% * 0.2551% (0.92 0.02 0.02) = 0.001% QG MET 96 - HN ALA 81 17.79 +/- 3.09 0.083% * 0.1788% (0.65 0.02 0.02) = 0.001% HB VAL 97 - HN ALA 81 19.76 +/- 4.03 0.051% * 0.1989% (0.72 0.02 0.02) = 0.000% HB3 MET 26 - HN ALA 81 14.26 +/- 1.39 0.128% * 0.0515% (0.19 0.02 0.02) = 0.000% QG MET 102 - HN ALA 81 24.91 +/- 5.90 0.019% * 0.1070% (0.39 0.02 0.02) = 0.000% HB VAL 114 - HN ALA 81 55.84 +/-12.40 0.000% * 0.2462% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1881 (1.84, 8.69, 131.78 ppm): 9 chemical-shift based assignments, quality = 0.528, support = 2.58, residual support = 21.1: HB VAL 82 - HN ALA 81 5.39 +/- 0.65 43.386% * 68.5048% (0.53 2.73 22.66) = 93.058% kept HB3 MET 46 - HN ALA 81 6.77 +/- 0.63 11.364% * 14.7003% (0.46 0.68 0.28) = 5.230% kept HB2 LEU 50 - HN ALA 81 9.35 +/- 1.01 2.236% * 13.5311% (0.94 0.31 0.02) = 0.947% kept HB2 LEU 35 - HN ALA 81 6.70 +/- 0.94 14.011% * 0.6092% (0.65 0.02 0.02) = 0.267% HG LEU 35 - HN ALA 81 7.22 +/- 1.58 11.752% * 0.6092% (0.65 0.02 0.02) = 0.224% QB LYS+ 32 - HN ALA 81 7.17 +/- 1.21 9.110% * 0.5021% (0.53 0.02 0.02) = 0.143% HG3 PRO 17 - HN ALA 81 8.07 +/- 1.57 6.861% * 0.4666% (0.49 0.02 0.02) = 0.100% HG2 LYS+ 32 - HN ALA 81 10.26 +/- 1.43 1.031% * 0.8791% (0.93 0.02 0.02) = 0.028% HB2 LYS+ 58 - HN ALA 81 12.80 +/- 0.82 0.248% * 0.1975% (0.21 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1882 (1.43, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.155, support = 9.37, residual support = 49.3: QG2 THR 10 - HN ALA 81 3.50 +/- 0.97 93.474% * 31.5787% (0.13 9.72 51.57) = 95.366% kept HG13 ILE 9 - HN ALA 81 7.22 +/- 1.25 2.341% * 43.9588% (0.72 2.44 4.43) = 3.324% kept HG2 ARG+ 78 - HN ALA 81 8.09 +/- 1.38 1.737% * 22.7606% (0.61 1.49 0.02) = 1.277% kept QB ALA 13 - HN ALA 81 7.33 +/- 0.91 2.175% * 0.4224% (0.84 0.02 0.02) = 0.030% HB3 LYS+ 58 - HN ALA 81 11.78 +/- 0.56 0.132% * 0.4668% (0.93 0.02 0.02) = 0.002% HG2 LYS+ 58 - HN ALA 81 13.14 +/- 1.05 0.067% * 0.3772% (0.75 0.02 0.02) = 0.001% QB ALA 65 - HN ALA 81 14.82 +/- 2.19 0.054% * 0.1310% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ALA 81 16.86 +/- 1.76 0.020% * 0.3047% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1883 (1.27, 8.69, 131.78 ppm): 12 chemical-shift based assignments, quality = 0.452, support = 9.64, residual support = 51.1: QG2 THR 10 - HN ALA 81 3.50 +/- 0.97 95.202% * 52.7204% (0.45 9.72 51.57) = 98.574% kept HG13 ILE 79 - HN ALA 81 7.86 +/- 0.48 1.571% * 46.0431% (0.89 4.25 18.47) = 1.421% kept HG12 ILE 48 - HN ALA 81 7.51 +/- 0.42 1.795% * 0.0453% (0.19 0.02 27.64) = 0.002% HG LEU 50 - HN ALA 81 10.17 +/- 0.64 0.377% * 0.1911% (0.79 0.02 0.02) = 0.001% HG LEU 31 - HN ALA 81 9.77 +/- 1.29 0.394% * 0.1480% (0.61 0.02 0.02) = 0.001% HB3 LEU 31 - HN ALA 81 11.19 +/- 1.60 0.216% * 0.1480% (0.61 0.02 0.02) = 0.001% HB3 LEU 61 - HN ALA 81 11.77 +/- 1.48 0.208% * 0.0453% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 81 11.78 +/- 0.56 0.138% * 0.0556% (0.23 0.02 0.02) = 0.000% QG LYS+ 21 - HN ALA 81 14.00 +/- 0.94 0.049% * 0.1114% (0.46 0.02 0.02) = 0.000% QG LYS+ 99 - HN ALA 81 20.52 +/- 5.03 0.011% * 0.2165% (0.89 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 81 15.78 +/- 2.81 0.040% * 0.0509% (0.21 0.02 0.02) = 0.000% QB ALA 116 - HN ALA 81 51.32 +/-11.17 0.000% * 0.2243% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1884 (2.22, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.63, support = 4.28, residual support = 17.5: HG2 MET 46 - HN VAL 82 3.30 +/- 0.76 92.221% * 50.2322% (0.61 4.39 18.47) = 92.494% kept HG2 GLN 49 - HN VAL 82 6.29 +/- 1.40 7.665% * 49.0405% (0.88 2.97 5.39) = 7.505% kept QG GLU- 94 - HN VAL 82 14.96 +/- 2.72 0.057% * 0.2890% (0.77 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 82 12.61 +/- 0.48 0.054% * 0.1494% (0.40 0.02 0.02) = 0.000% HG2 PRO 23 - HN VAL 82 19.73 +/- 0.93 0.003% * 0.2890% (0.77 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1885 (1.48, 8.62, 118.62 ppm): 6 chemical-shift based assignments, quality = 0.502, support = 4.98, residual support = 44.1: HB3 ARG+ 47 - HN VAL 82 3.40 +/- 0.85 98.395% * 97.4994% (0.50 4.98 44.13) = 99.994% kept HG12 ILE 9 - HN VAL 82 11.03 +/- 1.54 0.947% * 0.2596% (0.33 0.02 0.02) = 0.003% HG12 ILE 79 - HN VAL 82 10.22 +/- 0.54 0.480% * 0.4196% (0.54 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN VAL 82 13.13 +/- 0.68 0.079% * 0.6558% (0.84 0.02 0.02) = 0.001% QG LYS+ 33 - HN VAL 82 11.79 +/- 0.90 0.085% * 0.4752% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN VAL 82 18.74 +/- 1.01 0.014% * 0.6903% (0.89 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 1 structures by 0.07 A, kept. Peak 1886 (2.00, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 4.2, residual support = 41.1: HG3 MET 46 - HN VAL 84 5.04 +/- 1.03 95.301% * 95.6383% (0.57 4.20 41.09) = 99.982% kept HG3 GLU- 60 - HN VAL 84 11.75 +/- 2.52 2.195% * 0.3156% (0.40 0.02 0.02) = 0.008% HB ILE 9 - HN VAL 84 13.15 +/- 1.49 0.682% * 0.6106% (0.76 0.02 0.02) = 0.005% HB3 LYS+ 34 - HN VAL 84 14.70 +/- 0.90 0.277% * 0.5111% (0.64 0.02 0.02) = 0.002% HB2 LYS+ 33 - HN VAL 84 13.18 +/- 1.04 0.566% * 0.1567% (0.20 0.02 0.02) = 0.001% HG2 PRO 17 - HN VAL 84 16.85 +/- 1.62 0.157% * 0.4553% (0.57 0.02 0.02) = 0.001% HB3 MET 26 - HN VAL 84 17.78 +/- 1.04 0.087% * 0.6977% (0.87 0.02 0.02) = 0.001% QB LYS+ 99 - HN VAL 84 18.13 +/- 4.87 0.363% * 0.1233% (0.15 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 84 14.04 +/- 0.43 0.295% * 0.1233% (0.15 0.02 0.02) = 0.000% QG MET 102 - HN VAL 84 23.33 +/- 5.15 0.041% * 0.6658% (0.83 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 84 20.30 +/- 1.08 0.038% * 0.7023% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Peak 1887 (1.84, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.437, support = 5.57, residual support = 37.4: HB3 MET 46 - HN VAL 84 4.80 +/- 0.50 75.451% * 62.7004% (0.43 5.92 41.09) = 88.657% kept HB VAL 82 - HN VAL 84 6.30 +/- 0.45 17.107% * 35.2631% (0.50 2.86 8.34) = 11.305% kept QB LYS+ 32 - HN VAL 84 7.77 +/- 1.09 5.349% * 0.2465% (0.50 0.02 0.02) = 0.025% HG2 LYS+ 32 - HN VAL 84 10.49 +/- 0.98 0.771% * 0.4315% (0.87 0.02 0.02) = 0.006% HB2 LEU 35 - HN VAL 84 10.38 +/- 0.70 0.792% * 0.2991% (0.61 0.02 0.02) = 0.004% HG LEU 35 - HN VAL 84 11.97 +/- 1.00 0.364% * 0.2991% (0.61 0.02 0.02) = 0.002% HB2 LEU 50 - HN VAL 84 15.35 +/- 0.70 0.077% * 0.4344% (0.88 0.02 0.02) = 0.001% HG3 PRO 17 - HN VAL 84 16.19 +/- 1.32 0.062% * 0.2291% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 84 18.56 +/- 1.13 0.027% * 0.0969% (0.20 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1888 (4.19, 8.21, 110.69 ppm): 12 chemical-shift based assignments, quality = 0.154, support = 4.4, residual support = 46.5: O HA THR 85 - HN GLY 86 3.45 +/- 0.12 63.234% * 95.6871% (0.16 10.0 4.40 47.35) = 97.743% kept HA VAL 84 - HN GLY 86 3.85 +/- 0.44 35.995% * 3.8807% (0.03 1.0 4.62 7.72) = 2.257% kept HA GLU- 89 - HN GLY 86 8.51 +/- 1.17 0.475% * 0.0360% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 86 11.92 +/- 2.44 0.074% * 0.0360% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 86 19.78 +/- 5.59 0.112% * 0.0214% (0.04 1.0 0.02 0.02) = 0.000% HB THR 14 - HN GLY 86 12.42 +/- 1.46 0.063% * 0.0296% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 86 20.81 +/- 6.09 0.027% * 0.0360% (0.06 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 86 14.21 +/- 1.52 0.019% * 0.0360% (0.06 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLY 86 26.25 +/- 0.79 0.000% * 0.0885% (0.15 1.0 0.02 0.02) = 0.000% HA THR 2 - HN GLY 86 31.61 +/- 1.44 0.000% * 0.0860% (0.14 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLY 86 33.59 +/- 1.95 0.000% * 0.0360% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 86 63.41 +/-13.65 0.000% * 0.0267% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1889 (4.77, 8.21, 110.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1890 (1.22, 8.21, 110.69 ppm): 3 chemical-shift based assignments, quality = 0.156, support = 5.17, residual support = 47.3: QG2 THR 85 - HN GLY 86 2.71 +/- 0.61 98.958% * 99.6289% (0.16 5.17 47.35) = 99.998% kept QG2 THR 10 - HN GLY 86 7.72 +/- 1.28 1.016% * 0.2385% (0.10 0.02 0.02) = 0.002% HB3 LEU 61 - HN GLY 86 15.02 +/- 2.38 0.026% * 0.1326% (0.05 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1891 (3.92, 8.21, 110.69 ppm): 6 chemical-shift based assignments, quality = 0.152, support = 2.54, residual support = 5.6: O QA GLY 86 - HN GLY 86 2.24 +/- 0.04 97.833% * 99.6630% (0.15 10.0 2.54 5.60) = 99.999% kept QA GLY 87 - HN GLY 86 4.28 +/- 0.21 2.153% * 0.0388% (0.06 1.0 0.02 0.57) = 0.001% HA GLU- 36 - HN GLY 86 10.55 +/- 1.52 0.014% * 0.0425% (0.06 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 86 19.37 +/- 1.31 0.000% * 0.0585% (0.09 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 86 22.55 +/- 1.48 0.000% * 0.0997% (0.15 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 86 26.91 +/- 0.85 0.000% * 0.0977% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1892 (8.64, 8.21, 110.69 ppm): 5 chemical-shift based assignments, quality = 0.134, support = 5.47, residual support = 45.8: T HN THR 85 - HN GLY 86 2.45 +/- 0.23 93.326% * 64.0103% (0.14 10.00 5.56 47.35) = 96.184% kept T HN VAL 84 - HN GLY 86 3.89 +/- 0.39 6.599% * 35.9190% (0.08 10.00 3.33 7.72) = 3.816% kept HN VAL 82 - HN GLY 86 8.39 +/- 0.44 0.072% * 0.0359% (0.08 1.00 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 86 15.54 +/- 1.51 0.003% * 0.0164% (0.04 1.00 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 34.01 +/- 2.15 0.000% * 0.0184% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1893 (2.19, 8.34, 118.89 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 2.18, residual support = 14.5: QG GLU- 89 - HN ASN 88 4.95 +/- 0.47 97.303% * 93.0928% (0.97 2.18 14.50) = 99.982% kept QG GLU- 98 - HN ASN 88 17.64 +/- 4.85 1.873% * 0.6646% (0.76 0.02 0.02) = 0.014% QG GLU- 101 - HN ASN 88 21.65 +/- 5.98 0.130% * 0.7264% (0.83 0.02 0.02) = 0.001% HG3 GLU- 36 - HN ASN 88 15.46 +/- 2.01 0.136% * 0.5974% (0.68 0.02 0.02) = 0.001% HB2 GLU- 36 - HN ASN 88 14.05 +/- 1.77 0.246% * 0.3264% (0.37 0.02 0.02) = 0.001% HB ILE 48 - HN ASN 88 13.99 +/- 0.93 0.259% * 0.1721% (0.20 0.02 0.02) = 0.000% HG LEU 68 - HN ASN 88 21.90 +/- 1.27 0.016% * 0.8525% (0.97 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASN 88 22.79 +/- 2.51 0.013% * 0.8028% (0.92 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASN 88 23.22 +/- 1.06 0.011% * 0.8028% (0.92 0.02 0.02) = 0.000% HB2 MET 26 - HN ASN 88 23.70 +/- 1.02 0.009% * 0.8525% (0.97 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASN 88 31.12 +/- 1.29 0.002% * 0.8678% (0.99 0.02 0.02) = 0.000% HG2 PRO 23 - HN ASN 88 26.89 +/- 1.38 0.004% * 0.2418% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1894 (1.23, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.912, support = 0.24, residual support = 0.166: QG2 THR 85 - HN ASN 88 5.83 +/- 0.49 81.851% * 88.6319% (0.92 0.24 0.17) = 98.845% kept QG2 THR 10 - HN ASN 88 8.59 +/- 1.70 17.715% * 4.6775% (0.59 0.02 0.02) = 1.129% kept HB3 LEU 61 - HN ASN 88 15.43 +/- 2.61 0.354% * 5.1233% (0.64 0.02 0.02) = 0.025% HG LEU 31 - HN ASN 88 18.71 +/- 1.58 0.081% * 1.5673% (0.20 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1895 (1.43, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.8, support = 4.26, residual support = 9.08: QB ALA 13 - HD22 ASN 88 7.43 +/- 4.16 63.655% * 96.0321% (0.81 4.30 9.17) = 99.016% kept QG2 THR 10 - HD22 ASN 88 8.28 +/- 3.32 31.061% * 1.9129% (0.12 0.56 0.02) = 0.962% kept QB ALA 65 - HD22 ASN 88 17.51 +/- 2.28 2.890% * 0.1384% (0.25 0.02 0.02) = 0.006% HG13 ILE 9 - HD22 ASN 88 16.21 +/- 4.00 0.686% * 0.3805% (0.69 0.02 0.02) = 0.004% HB3 LYS+ 58 - HD22 ASN 88 19.87 +/- 2.39 0.517% * 0.4934% (0.89 0.02 0.02) = 0.004% HG2 LYS+ 58 - HD22 ASN 88 20.90 +/- 2.31 0.464% * 0.3986% (0.72 0.02 0.02) = 0.003% HG2 ARG+ 78 - HD22 ASN 88 18.49 +/- 3.83 0.371% * 0.3221% (0.58 0.02 0.02) = 0.002% HG3 LYS+ 66 - HD22 ASN 88 22.51 +/- 2.37 0.357% * 0.3221% (0.58 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 9 structures by 1.95 A, kept. Peak 1896 (1.98, 8.25, 120.77 ppm): 10 chemical-shift based assignments, quality = 0.424, support = 0.02, residual support = 0.02: HB2 MET 46 - HN ASP- 90 11.72 +/- 1.59 62.441% * 5.3430% (0.25 0.02 0.02) = 45.916% kept HB3 GLU- 36 - HN ASP- 90 15.72 +/- 1.84 13.202% * 10.8798% (0.50 0.02 0.02) = 19.767% kept HG2 PRO 17 - HN ASP- 90 19.47 +/- 4.27 4.885% * 19.0469% (0.88 0.02 0.02) = 12.806% kept HB2 LYS+ 33 - HN ASP- 90 19.59 +/- 1.78 3.249% * 15.3877% (0.71 0.02 0.02) = 6.881% kept QG MET 102 - HN ASP- 90 23.22 +/- 5.14 5.621% * 7.2123% (0.33 0.02 0.02) = 5.580% kept HB ILE 9 - HN ASP- 90 18.07 +/- 3.48 6.583% * 5.3430% (0.25 0.02 0.02) = 4.841% kept HB3 MET 26 - HN ASP- 90 23.80 +/- 1.69 0.944% * 12.4315% (0.57 0.02 0.02) = 1.614% kept HB2 GLU- 19 - HN ASP- 90 24.57 +/- 3.46 0.819% * 10.1105% (0.47 0.02 0.02) = 1.139% kept HB3 LYS+ 34 - HN ASP- 90 21.04 +/- 1.69 1.859% * 3.3655% (0.16 0.02 0.02) = 0.861% kept HG3 PRO 23 - HN ASP- 90 27.38 +/- 1.63 0.397% * 10.8798% (0.50 0.02 0.02) = 0.595% kept Distance limit 4.58 A violated in 20 structures by 6.10 A, eliminated. Peak unassigned. Peak 1897 (1.85, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.791, support = 0.0198, residual support = 0.0198: HB VAL 82 - HN ASP- 90 10.38 +/- 2.76 48.230% * 15.2178% (0.89 0.02 0.02) = 67.178% kept QB LYS+ 32 - HN ASP- 90 13.88 +/- 1.53 8.872% * 15.2178% (0.89 0.02 0.02) = 12.358% kept QB GLU- 60 - HN ASP- 90 15.43 +/- 4.42 10.609% * 8.0064% (0.47 0.02 0.02) = 7.774% kept QB GLU- 98 - HN ASP- 90 15.94 +/- 4.17 12.658% * 3.3880% (0.20 0.02 0.02) = 3.925% kept HG3 PRO 17 - HN ASP- 90 18.74 +/- 4.18 2.079% * 15.1841% (0.89 0.02 0.02) = 2.890% kept HG2 LYS+ 32 - HN ASP- 90 17.17 +/- 1.76 2.985% * 7.4073% (0.43 0.02 0.02) = 2.024% kept HB VAL 39 - HN ASP- 90 14.73 +/- 2.84 8.959% * 2.0595% (0.12 0.02 0.02) = 1.689% kept HB2 LEU 50 - HN ASP- 90 19.63 +/- 2.39 0.858% * 9.2301% (0.54 0.02 0.02) = 0.725% kept HB2 LEU 35 - HN ASP- 90 16.59 +/- 1.99 2.695% * 2.3480% (0.14 0.02 0.02) = 0.579% kept HB2 LYS+ 58 - HN ASP- 90 22.35 +/- 3.21 0.408% * 12.1855% (0.71 0.02 0.02) = 0.455% HG LEU 35 - HN ASP- 90 18.04 +/- 2.11 1.541% * 2.3480% (0.14 0.02 0.02) = 0.331% HB2 LYS+ 69 - HN ASP- 90 28.73 +/- 2.07 0.106% * 7.4073% (0.43 0.02 0.02) = 0.072% Distance limit 4.54 A violated in 20 structures by 4.09 A, eliminated. Peak unassigned. Peak 1898 (2.77, 8.25, 120.77 ppm): 3 chemical-shift based assignments, quality = 0.87, support = 1.85, residual support = 2.37: QB ASN 88 - HN ASP- 90 4.52 +/- 0.75 99.896% * 98.2547% (0.87 1.85 2.37) = 99.999% kept HG2 GLU- 36 - HN ASP- 90 17.96 +/- 2.32 0.100% * 0.7004% (0.57 0.02 0.02) = 0.001% HB2 ASP- 6 - HN ASP- 90 27.57 +/- 2.55 0.004% * 1.0449% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1899 (3.92, 8.25, 120.77 ppm): 6 chemical-shift based assignments, quality = 0.372, support = 1.19, residual support = 0.9: QA GLY 87 - HN ASP- 90 5.32 +/- 0.94 83.441% * 64.8442% (0.33 1.27 0.97) = 92.498% kept QA GLY 86 - HN ASP- 90 7.47 +/- 0.85 16.060% * 27.2869% (0.86 0.21 0.02) = 7.492% kept HA GLU- 36 - HN ASP- 90 15.45 +/- 2.17 0.460% * 1.1200% (0.36 0.02 0.02) = 0.009% HB3 SER 27 - HN ASP- 90 22.47 +/- 2.07 0.025% * 1.5424% (0.50 0.02 0.02) = 0.001% HD3 PRO 23 - HN ASP- 90 25.71 +/- 1.67 0.009% * 2.6293% (0.86 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 90 28.13 +/- 2.42 0.005% * 2.5772% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 1900 (2.71, 8.24, 122.29 ppm): 3 chemical-shift based assignments, quality = 0.505, support = 3.02, residual support = 27.0: O HB2 ASP- 93 - HN ASP- 93 2.83 +/- 0.35 99.822% * 99.8459% (0.51 10.0 3.02 26.98) = 100.000% kept HB2 ASP- 44 - HN ASP- 93 14.52 +/- 5.75 0.177% * 0.0586% (0.30 1.0 0.02 0.02) = 0.000% HB3 PHE 51 - HN ASP- 93 22.96 +/- 3.96 0.001% * 0.0955% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1901 (2.58, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.318, support = 3.02, residual support = 27.0: O HB3 ASP- 93 - HN ASP- 93 3.30 +/- 0.35 99.706% * 99.4928% (0.32 10.0 3.02 26.98) = 100.000% kept QG MET 18 - HN ASP- 93 19.06 +/- 4.60 0.073% * 0.1637% (0.52 1.0 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ASP- 93 14.52 +/- 5.80 0.212% * 0.0506% (0.16 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 93 18.28 +/- 3.13 0.007% * 0.0863% (0.28 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 93 25.54 +/- 3.85 0.001% * 0.1254% (0.40 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASP- 93 29.09 +/- 3.61 0.000% * 0.0560% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 93 26.91 +/- 3.68 0.001% * 0.0253% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1902 (1.29, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.419, support = 2.49, residual support = 4.8: QG LYS+ 92 - HN ASP- 93 4.12 +/- 0.43 99.221% * 94.0297% (0.42 2.49 4.80) = 99.995% kept HG12 ILE 48 - HN ASP- 93 16.70 +/- 5.13 0.382% * 0.7211% (0.40 0.02 0.02) = 0.003% QG2 THR 10 - HN ASP- 93 12.81 +/- 2.27 0.232% * 0.4062% (0.23 0.02 0.02) = 0.001% QG LYS+ 99 - HN ASP- 93 15.14 +/- 2.75 0.111% * 0.7211% (0.40 0.02 0.02) = 0.001% HB3 LEU 31 - HN ASP- 93 20.52 +/- 4.03 0.021% * 0.9352% (0.52 0.02 0.02) = 0.000% HG13 ILE 79 - HN ASP- 93 21.18 +/- 3.25 0.011% * 0.7211% (0.40 0.02 0.02) = 0.000% QG LYS+ 21 - HN ASP- 93 24.66 +/- 3.74 0.005% * 0.9352% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 93 22.87 +/- 4.13 0.007% * 0.2932% (0.16 0.02 0.02) = 0.000% HG LEU 50 - HN ASP- 93 22.55 +/- 3.47 0.007% * 0.2353% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ASP- 93 27.26 +/- 3.85 0.003% * 0.3541% (0.20 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 93 48.01 +/- 6.74 0.000% * 0.6481% (0.36 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1903 (1.68, 8.24, 122.29 ppm): 4 chemical-shift based assignments, quality = 0.3, support = 0.02, residual support = 0.02: QD LYS+ 99 - HN ASP- 93 14.73 +/- 3.08 78.725% * 34.5848% (0.32 0.02 0.02) = 87.621% kept HG LEU 7 - HN ASP- 93 23.38 +/- 3.49 8.734% * 23.4419% (0.22 0.02 0.02) = 6.589% kept HB2 LEU 7 - HN ASP- 93 21.80 +/- 3.17 12.422% * 14.2183% (0.13 0.02 0.02) = 5.684% kept QB LYS+ 118 - HN ASP- 93 55.23 +/- 8.18 0.119% * 27.7550% (0.25 0.02 0.02) = 0.106% Distance limit 4.34 A violated in 20 structures by 9.64 A, eliminated. Peak unassigned. Peak 1904 (1.96, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.455, support = 0.02, residual support = 0.02: HB2 MET 46 - HN ASP- 93 14.14 +/- 2.72 41.431% * 23.1815% (0.52 0.02 0.02) = 55.269% kept HB3 GLU- 36 - HN ASP- 93 16.31 +/- 3.71 21.157% * 20.1083% (0.45 0.02 0.02) = 24.481% kept HB2 LYS+ 33 - HN ASP- 93 18.71 +/- 5.50 12.224% * 14.9962% (0.34 0.02 0.02) = 10.549% kept HG2 PRO 17 - HN ASP- 93 20.91 +/- 5.34 16.592% * 5.1610% (0.12 0.02 0.02) = 4.928% kept HB2 LEU 71 - HN ASP- 93 22.18 +/- 5.35 4.041% * 11.2836% (0.25 0.02 0.02) = 2.624% kept HB3 GLU- 19 - HN ASP- 93 24.69 +/- 5.06 3.630% * 5.1610% (0.12 0.02 0.02) = 1.078% kept HG3 PRO 23 - HN ASP- 93 26.11 +/- 4.55 0.926% * 20.1083% (0.45 0.02 0.02) = 1.071% kept Distance limit 5.50 A violated in 20 structures by 6.11 A, eliminated. Peak unassigned. Peak 1905 (2.24, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 2.74, residual support = 10.8: QG GLU- 94 - HN GLU- 94 3.55 +/- 0.66 99.689% * 97.8446% (0.77 2.74 10.75) = 99.999% kept HG2 MET 46 - HN GLU- 94 14.77 +/- 3.16 0.064% * 0.8061% (0.87 0.02 0.02) = 0.001% HB VAL 84 - HN GLU- 94 13.60 +/- 4.41 0.199% * 0.2286% (0.25 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLU- 94 17.29 +/- 3.59 0.025% * 0.4003% (0.43 0.02 0.02) = 0.000% HB2 GLN 49 - HN GLU- 94 17.68 +/- 3.43 0.016% * 0.3086% (0.33 0.02 0.02) = 0.000% HB3 TYR 22 - HN GLU- 94 21.71 +/- 4.15 0.005% * 0.1831% (0.20 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLU- 94 25.10 +/- 5.03 0.002% * 0.2286% (0.25 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1906 (2.08, 8.56, 123.00 ppm): 6 chemical-shift based assignments, quality = 0.657, support = 0.02, residual support = 0.02: HB VAL 43 - HN GLU- 94 14.86 +/- 3.64 28.184% * 24.4288% (0.87 0.02 0.02) = 39.655% kept HB2 LEU 28 - HN GLU- 94 17.00 +/- 7.89 37.489% * 14.1098% (0.50 0.02 0.02) = 30.466% kept HB VAL 38 - HN GLU- 94 18.37 +/- 3.93 16.409% * 15.1161% (0.54 0.02 0.02) = 14.286% kept HB2 GLN 56 - HN GLU- 94 24.14 +/- 5.74 7.945% * 14.1098% (0.50 0.02 0.02) = 6.457% kept HB2 LEU 31 - HN GLU- 94 18.17 +/- 5.34 6.033% * 15.1161% (0.54 0.02 0.02) = 5.252% kept HG3 GLN 56 - HN GLU- 94 25.49 +/- 5.59 3.939% * 17.1193% (0.61 0.02 0.02) = 3.884% kept Distance limit 4.45 A violated in 20 structures by 6.48 A, eliminated. Peak unassigned. Peak 1907 (2.71, 8.56, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.854, support = 4.39, residual support = 25.9: HB2 ASP- 93 - HN GLU- 94 3.93 +/- 0.40 98.411% * 99.3020% (0.85 4.39 25.93) = 99.996% kept HB2 ASP- 44 - HN GLU- 94 14.11 +/- 6.28 1.560% * 0.2653% (0.50 0.02 0.02) = 0.004% HB3 PHE 51 - HN GLU- 94 22.50 +/- 4.76 0.029% * 0.4326% (0.82 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1908 (2.59, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.789, support = 3.35, residual support = 9.49: HB3 ASP- 93 - HN SER 95 4.42 +/- 1.02 77.960% * 97.2016% (0.79 3.35 9.50) = 99.941% kept QB ASN 29 - HN SER 95 14.07 +/- 8.72 21.610% * 0.1998% (0.27 0.02 0.02) = 0.057% QE LYS+ 99 - HN SER 95 13.43 +/- 1.70 0.295% * 0.2208% (0.30 0.02 0.02) = 0.001% QG MET 18 - HN SER 95 19.07 +/- 4.81 0.094% * 0.5407% (0.74 0.02 0.02) = 0.001% HB3 HIS 80 - HN SER 95 19.08 +/- 3.27 0.029% * 0.5407% (0.74 0.02 0.02) = 0.000% HB3 TYR 5 - HN SER 95 24.04 +/- 5.17 0.006% * 0.6346% (0.86 0.02 0.02) = 0.000% HB3 ASP- 75 - HN SER 95 27.40 +/- 5.15 0.002% * 0.4188% (0.57 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 95 25.64 +/- 4.87 0.004% * 0.2430% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1909 (2.58, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.537, support = 4.39, residual support = 25.9: HB3 ASP- 93 - HN GLU- 94 3.50 +/- 0.39 98.388% * 97.7315% (0.54 4.39 25.93) = 99.989% kept QG MET 18 - HN GLU- 94 18.53 +/- 5.29 1.376% * 0.7320% (0.88 0.02 0.02) = 0.010% HB3 ASP- 44 - HN GLU- 94 14.10 +/- 6.27 0.203% * 0.2264% (0.27 0.02 0.02) = 0.000% HB3 HIS 80 - HN GLU- 94 18.13 +/- 3.54 0.029% * 0.3860% (0.47 0.02 0.02) = 0.000% HB3 TYR 5 - HN GLU- 94 23.85 +/- 4.61 0.002% * 0.5606% (0.68 0.02 0.02) = 0.000% HB3 ASP- 75 - HN GLU- 94 27.30 +/- 4.62 0.001% * 0.2502% (0.30 0.02 0.02) = 0.000% HB3 ASP- 6 - HN GLU- 94 25.42 +/- 4.66 0.002% * 0.1132% (0.14 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1910 (4.51, 8.42, 116.59 ppm): 12 chemical-shift based assignments, quality = 0.878, support = 3.03, residual support = 9.34: HA ASP- 93 - HN SER 95 4.18 +/- 0.60 64.413% * 70.3138% (0.88 3.35 9.50) = 84.008% kept HA MET 96 - HN SER 95 4.82 +/- 0.53 31.238% * 27.5728% (0.87 1.32 8.49) = 15.976% kept HA THR 62 - HN SER 95 17.10 +/- 9.27 3.121% * 0.2382% (0.50 0.02 0.02) = 0.014% HA SER 45 - HN SER 95 13.98 +/- 6.22 0.520% * 0.0833% (0.17 0.02 0.02) = 0.001% HA PHE 91 - HN SER 95 9.83 +/- 1.20 0.438% * 0.0737% (0.15 0.02 0.02) = 0.001% HA THR 41 - HN SER 95 17.13 +/- 5.23 0.101% * 0.2382% (0.50 0.02 0.02) = 0.000% HA ASP- 90 - HN SER 95 13.01 +/- 1.27 0.074% * 0.3055% (0.64 0.02 0.02) = 0.000% HA THR 14 - HN SER 95 19.24 +/- 4.82 0.025% * 0.3773% (0.79 0.02 0.02) = 0.000% HB THR 11 - HN SER 95 18.32 +/- 2.99 0.021% * 0.3980% (0.83 0.02 0.02) = 0.000% HA ALA 13 - HN SER 95 18.00 +/- 3.79 0.032% * 0.1170% (0.24 0.02 0.02) = 0.000% HA LYS+ 20 - HN SER 95 23.15 +/- 4.65 0.013% * 0.0937% (0.20 0.02 0.02) = 0.000% HA PRO 23 - HN SER 95 25.10 +/- 5.76 0.004% * 0.1886% (0.39 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1912 (1.69, 8.38, 124.36 ppm): 7 chemical-shift based assignments, quality = 0.17, support = 0.02, residual support = 0.02: QB LYS+ 92 - HN GLU- 98 11.65 +/- 2.64 66.500% * 17.6272% (0.18 0.02 0.02) = 81.085% kept HD2 LYS+ 33 - HN GLU- 98 17.94 +/- 7.03 25.476% * 6.6157% (0.07 0.02 0.02) = 11.658% kept HB VAL 4 - HN GLU- 98 27.77 +/- 5.99 2.166% * 20.8705% (0.22 0.02 0.02) = 3.126% kept HG LEU 37 - HN GLU- 98 20.77 +/- 4.43 5.109% * 8.4853% (0.09 0.02 0.02) = 2.999% kept QD LYS+ 109 - HN GLU- 98 28.34 +/- 2.95 0.698% * 22.5585% (0.24 0.02 0.02) = 1.089% kept QB LYS+ 119 - HN GLU- 98 51.37 +/- 7.00 0.030% * 11.9214% (0.12 0.02 0.02) = 0.024% QB LYS+ 120 - HN GLU- 98 54.33 +/- 6.96 0.022% * 11.9214% (0.12 0.02 0.02) = 0.018% Distance limit 5.30 A violated in 19 structures by 5.10 A, eliminated. Peak unassigned. Peak 1913 (3.00, 8.14, 121.54 ppm): 12 chemical-shift based assignments, quality = 0.383, support = 3.89, residual support = 52.0: O HB2 TYR 100 - HN TYR 100 3.33 +/- 0.45 99.841% * 99.2056% (0.38 10.0 3.89 51.95) = 100.000% kept HB3 PHE 91 - HN TYR 100 18.59 +/- 4.53 0.109% * 0.0308% (0.12 1.0 0.02 0.02) = 0.000% HB2 ASP- 52 - HN TYR 107 44.47 +/-13.33 0.023% * 0.1023% (0.39 1.0 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN TYR 100 20.55 +/- 5.29 0.012% * 0.0671% (0.26 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HN TYR 107 20.43 +/- 1.92 0.004% * 0.1023% (0.39 1.0 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN TYR 100 23.72 +/- 4.63 0.002% * 0.1096% (0.42 1.0 0.02 0.02) = 0.000% HB2 ASP- 52 - HN TYR 100 30.49 +/- 7.06 0.002% * 0.0992% (0.38 1.0 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 107 45.28 +/-11.76 0.005% * 0.0352% (0.14 1.0 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 100 31.08 +/- 6.13 0.001% * 0.0341% (0.13 1.0 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN TYR 107 39.41 +/- 7.83 0.000% * 0.1130% (0.44 1.0 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN TYR 107 36.39 +/- 6.41 0.000% * 0.0692% (0.27 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 36.18 +/- 6.39 0.000% * 0.0317% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1914 (1.66, 8.14, 121.54 ppm): 18 chemical-shift based assignments, quality = 0.426, support = 1.78, residual support = 6.57: QD LYS+ 99 - HN TYR 100 3.84 +/- 0.48 99.878% * 89.4346% (0.43 1.78 6.57) = 99.999% kept QD LYS+ 92 - HN TYR 100 16.88 +/- 3.47 0.070% * 0.4148% (0.18 0.02 0.02) = 0.000% QD LYS+ 99 - HN TYR 107 20.77 +/- 2.68 0.008% * 1.0378% (0.44 0.02 0.02) = 0.000% HB2 LEU 7 - HN TYR 100 25.11 +/- 5.96 0.008% * 0.8429% (0.36 0.02 0.02) = 0.000% HG LEU 7 - HN TYR 100 26.28 +/- 6.11 0.005% * 0.9738% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 100 22.93 +/- 4.74 0.013% * 0.2806% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN TYR 100 22.88 +/- 5.95 0.013% * 0.1557% (0.07 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 107 30.54 +/- 2.44 0.001% * 1.0309% (0.44 0.02 0.02) = 0.000% HG LEU 7 - HN TYR 107 40.82 +/-10.41 0.001% * 1.0038% (0.43 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 107 34.05 +/- 4.59 0.001% * 0.5889% (0.25 0.02 0.02) = 0.000% HB2 LEU 7 - HN TYR 107 39.82 +/- 9.99 0.000% * 0.8688% (0.37 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 107 32.58 +/- 4.24 0.000% * 0.4276% (0.18 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 107 38.08 +/- 4.10 0.000% * 0.4663% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN TYR 107 36.92 +/- 7.78 0.001% * 0.1605% (0.07 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 107 38.75 +/- 7.55 0.000% * 0.2892% (0.12 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 100 47.47 +/- 4.04 0.000% * 1.0002% (0.42 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 100 50.23 +/- 7.03 0.000% * 0.5713% (0.24 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 100 53.83 +/- 6.74 0.000% * 0.4524% (0.19 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1915 (3.01, 8.34, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.839, support = 4.04, residual support = 16.8: HB2 TYR 100 - HN GLU- 101 3.37 +/- 0.67 99.492% * 98.4661% (0.84 4.04 16.78) = 100.000% kept HE2 LYS+ 32 - HN LEU 28 9.03 +/- 0.35 0.420% * 0.0122% (0.02 0.02 7.62) = 0.000% HE2 LYS+ 32 - HN GLU- 101 22.35 +/- 4.88 0.008% * 0.1508% (0.26 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN LEU 28 14.42 +/- 1.41 0.031% * 0.0316% (0.05 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN GLU- 101 25.68 +/- 4.44 0.002% * 0.3912% (0.67 0.02 0.02) = 0.000% HB2 ASP- 52 - HN GLU- 101 32.12 +/- 8.19 0.003% * 0.2963% (0.51 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN ASP- 112 56.80 +/-15.10 0.010% * 0.0490% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN LEU 28 15.93 +/- 1.55 0.016% * 0.0239% (0.04 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LEU 28 17.00 +/- 1.07 0.011% * 0.0239% (0.04 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN GLU- 101 32.79 +/- 6.85 0.001% * 0.2963% (0.51 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 28 25.12 +/- 6.80 0.004% * 0.0393% (0.07 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 112 50.95 +/-11.64 0.000% * 0.0647% (0.11 0.02 0.02) = 0.000% HB2 ASP- 52 - HN ASP- 112 56.50 +/-15.19 0.000% * 0.0490% (0.08 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 112 34.80 +/- 2.58 0.000% * 0.0807% (0.14 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 112 48.63 +/- 9.14 0.000% * 0.0249% (0.04 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1916 (2.87, 8.34, 122.86 ppm): 6 chemical-shift based assignments, quality = 0.611, support = 4.04, residual support = 16.8: HB3 TYR 100 - HN GLU- 101 4.11 +/- 0.41 99.865% * 99.0379% (0.61 4.04 16.78) = 99.999% kept HB2 ASP- 83 - HN GLU- 101 23.11 +/- 5.73 0.105% * 0.6752% (0.84 0.02 0.02) = 0.001% HB2 ASP- 83 - HN LEU 28 17.78 +/- 1.31 0.019% * 0.0545% (0.07 0.02 0.02) = 0.000% HB3 TYR 100 - HN LEU 28 24.41 +/- 6.94 0.010% * 0.0396% (0.05 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 112 35.72 +/- 2.35 0.000% * 0.0811% (0.10 0.02 0.02) = 0.000% HB2 ASP- 83 - HN ASP- 112 48.47 +/-10.88 0.000% * 0.1117% (0.14 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1917 (1.89, 8.34, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.824, support = 3.55, residual support = 16.5: O QB GLU- 101 - HN GLU- 101 2.33 +/- 0.17 98.823% * 99.1997% (0.82 10.0 3.55 16.55) = 100.000% kept QB GLU- 98 - HN GLU- 101 7.03 +/- 0.87 0.167% * 0.0908% (0.75 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 28 5.52 +/- 0.63 0.853% * 0.0020% (0.02 1.0 0.02 6.87) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.07 +/- 0.29 0.060% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 10.04 +/- 1.55 0.039% * 0.0046% (0.04 1.0 0.02 0.17) = 0.000% QB GLU- 89 - HN GLU- 101 20.98 +/- 5.22 0.001% * 0.1010% (0.84 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 28 9.69 +/- 0.89 0.026% * 0.0050% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 22.59 +/- 5.50 0.001% * 0.0992% (0.82 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 19.32 +/- 6.50 0.005% * 0.0073% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 22.26 +/- 6.25 0.001% * 0.0454% (0.38 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 28 12.90 +/- 1.66 0.005% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 101 16.05 +/- 2.11 0.001% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 28 16.76 +/- 6.74 0.011% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 24.40 +/- 4.74 0.000% * 0.0573% (0.48 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 16.18 +/- 0.64 0.001% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 46.56 +/-11.29 0.001% * 0.0095% (0.08 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 14.12 +/- 1.31 0.002% * 0.0025% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 101 31.59 +/- 7.84 0.000% * 0.0934% (0.78 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 30.39 +/- 7.32 0.000% * 0.0614% (0.51 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 27.17 +/- 7.19 0.000% * 0.0252% (0.21 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 22.97 +/- 5.76 0.000% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 19.61 +/- 2.40 0.000% * 0.0082% (0.07 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 30.67 +/- 6.71 0.000% * 0.0312% (0.26 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 28.84 +/- 2.15 0.000% * 0.0164% (0.14 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 55.45 +/-13.96 0.000% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 53.07 +/-11.21 0.000% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 55.05 +/-12.16 0.000% * 0.0102% (0.08 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 34.99 +/- 2.58 0.000% * 0.0150% (0.12 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 43.86 +/- 9.17 0.000% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 47.78 +/-10.37 0.000% * 0.0164% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 55.78 +/-12.68 0.000% * 0.0155% (0.13 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 112 41.67 +/- 5.67 0.000% * 0.0029% (0.02 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 48.34 +/- 9.15 0.000% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1918 (2.17, 8.34, 122.86 ppm): 33 chemical-shift based assignments, quality = 0.754, support = 3.55, residual support = 16.5: QG GLU- 101 - HN GLU- 101 3.37 +/- 0.66 90.076% * 94.6195% (0.75 3.55 16.55) = 99.977% kept QG GLU- 98 - HN GLU- 101 6.86 +/- 1.31 3.078% * 0.5629% (0.80 0.02 0.02) = 0.020% HG LEU 68 - HN LEU 28 7.14 +/- 1.38 3.530% * 0.0330% (0.05 0.02 0.02) = 0.001% HB2 MET 26 - HN LEU 28 6.99 +/- 0.31 1.706% * 0.0330% (0.05 0.02 0.82) = 0.001% HB2 LEU 68 - HN LEU 28 8.33 +/- 1.16 0.842% * 0.0385% (0.05 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 101 21.33 +/- 5.72 0.048% * 0.4087% (0.58 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 28 8.51 +/- 1.17 0.510% * 0.0367% (0.05 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 101 28.76 +/- 9.89 0.011% * 0.4764% (0.67 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 101 21.83 +/- 5.22 0.009% * 0.5629% (0.80 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 28 19.64 +/- 5.84 0.053% * 0.0454% (0.06 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LEU 28 12.55 +/- 0.38 0.050% * 0.0454% (0.06 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 101 26.24 +/- 6.62 0.003% * 0.4087% (0.58 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 28 14.01 +/- 1.75 0.040% * 0.0291% (0.04 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 101 21.88 +/- 5.65 0.010% * 0.0918% (0.13 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 101 25.10 +/- 4.43 0.001% * 0.4547% (0.64 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 101 26.78 +/- 6.47 0.001% * 0.4087% (0.58 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 101 27.83 +/- 6.59 0.001% * 0.4764% (0.67 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 101 32.41 +/- 8.12 0.000% * 0.3609% (0.51 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 28 19.24 +/- 2.09 0.004% * 0.0330% (0.05 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 28 19.22 +/- 0.87 0.004% * 0.0385% (0.05 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 28 14.77 +/- 0.64 0.018% * 0.0074% (0.01 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 28 22.97 +/- 5.21 0.003% * 0.0431% (0.06 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 112 29.00 +/- 2.14 0.000% * 0.0883% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 112 34.89 +/- 2.66 0.000% * 0.0931% (0.13 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 112 50.98 +/-10.85 0.000% * 0.0752% (0.11 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 112 43.97 +/-10.12 0.000% * 0.0676% (0.10 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 112 53.15 +/-11.79 0.000% * 0.0788% (0.11 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 112 52.42 +/-11.17 0.000% * 0.0676% (0.10 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 112 47.48 +/- 9.07 0.000% * 0.0931% (0.13 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 112 53.47 +/-13.66 0.000% * 0.0788% (0.11 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 112 51.34 +/-10.64 0.000% * 0.0676% (0.10 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 112 56.31 +/-12.75 0.000% * 0.0597% (0.08 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 112 47.14 +/- 9.27 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1919 (2.17, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.429, support = 2.91, residual support = 8.55: QG GLU- 101 - HN MET 102 3.16 +/- 0.73 98.442% * 94.5912% (0.43 2.92 8.55) = 99.988% kept QG GLU- 98 - HN MET 102 8.82 +/- 1.77 1.518% * 0.7349% (0.49 0.02 0.02) = 0.012% HB2 GLU- 36 - HN MET 102 23.30 +/- 5.55 0.010% * 1.0487% (0.69 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 102 30.30 +/-10.27 0.014% * 0.5208% (0.34 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 102 23.11 +/- 5.64 0.006% * 0.4015% (0.27 0.02 0.02) = 0.000% HB2 LEU 68 - HN MET 102 29.49 +/- 6.83 0.003% * 0.5208% (0.34 0.02 0.02) = 0.000% HG LEU 68 - HN MET 102 28.51 +/- 6.55 0.003% * 0.4015% (0.27 0.02 0.02) = 0.000% HB ILE 48 - HN MET 102 27.00 +/- 4.52 0.001% * 1.0487% (0.69 0.02 0.02) = 0.000% HB2 MET 26 - HN MET 102 27.80 +/- 6.36 0.001% * 0.4015% (0.27 0.02 0.02) = 0.000% HG2 GLU- 3 - HN MET 102 33.78 +/- 8.47 0.001% * 0.3302% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1920 (1.89, 8.31, 121.80 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.02, residual support = 8.55: QB GLU- 101 - HN MET 102 3.20 +/- 0.35 99.647% * 96.1578% (0.67 3.02 8.55) = 99.998% kept QB GLU- 98 - HN MET 102 9.03 +/- 1.44 0.333% * 0.4083% (0.43 0.02 0.02) = 0.001% QB GLU- 89 - HN MET 102 22.85 +/- 5.01 0.005% * 0.5622% (0.59 0.02 0.02) = 0.000% HB VAL 39 - HN MET 102 23.96 +/- 6.33 0.005% * 0.5144% (0.54 0.02 0.02) = 0.000% QB GLU- 94 - HN MET 102 17.82 +/- 2.33 0.005% * 0.2767% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN MET 102 23.87 +/- 5.97 0.003% * 0.5144% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN MET 102 28.98 +/- 6.79 0.000% * 0.3542% (0.37 0.02 0.02) = 0.000% HG3 GLU- 3 - HN MET 102 33.01 +/- 8.23 0.000% * 0.6672% (0.70 0.02 0.02) = 0.000% QB GLU- 60 - HN MET 102 26.01 +/- 4.84 0.001% * 0.1872% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN MET 102 32.01 +/- 7.35 0.000% * 0.2078% (0.22 0.02 0.02) = 0.000% HB3 GLN 56 - HN MET 102 35.67 +/- 7.65 0.000% * 0.1499% (0.16 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1921 (2.02, 8.31, 121.80 ppm): 14 chemical-shift based assignments, quality = 0.29, support = 1.46, residual support = 3.53: QG MET 102 - HN MET 102 3.34 +/- 0.89 98.436% * 76.7172% (0.29 1.46 3.53) = 99.950% kept QB LYS+ 99 - HN MET 102 7.74 +/- 0.96 1.361% * 2.5031% (0.69 0.02 0.02) = 0.045% QG MET 96 - HN MET 102 13.58 +/- 1.67 0.093% * 1.7541% (0.49 0.02 0.02) = 0.002% HB VAL 97 - HN MET 102 13.41 +/- 1.51 0.065% * 1.9516% (0.54 0.02 0.02) = 0.002% HB ILE 79 - HN MET 102 27.76 +/- 7.10 0.008% * 2.5031% (0.69 0.02 0.02) = 0.000% QB MET 18 - HN MET 102 24.02 +/- 7.32 0.006% * 2.2902% (0.63 0.02 0.02) = 0.000% HG3 MET 46 - HN MET 102 24.76 +/- 5.38 0.007% * 1.9516% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 102 29.97 +/-10.11 0.014% * 0.7100% (0.20 0.02 0.02) = 0.000% HB ILE 9 - HN MET 102 26.07 +/- 7.49 0.004% * 1.3435% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 102 25.40 +/- 5.26 0.002% * 1.7541% (0.49 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 102 28.45 +/- 5.35 0.001% * 2.3573% (0.65 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 102 28.94 +/- 5.72 0.001% * 1.2430% (0.34 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 102 27.07 +/- 6.04 0.002% * 0.5054% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HN MET 102 36.34 +/- 2.37 0.000% * 2.4157% (0.67 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1922 (2.52, 8.31, 121.80 ppm): 4 chemical-shift based assignments, quality = 0.66, support = 0.02, residual support = 0.02: QB MET 96 - HN MET 102 13.98 +/- 1.56 81.052% * 40.9973% (0.69 0.02 0.02) = 90.942% kept HB3 ASP- 30 - HN MET 102 25.51 +/- 6.40 6.778% * 25.3684% (0.43 0.02 0.02) = 4.706% kept HB2 ASP- 90 - HN MET 102 24.41 +/- 5.53 10.483% * 11.6290% (0.20 0.02 0.02) = 3.336% kept HB3 ASP- 63 - HN MET 102 28.99 +/- 6.04 1.687% * 22.0053% (0.37 0.02 0.02) = 1.016% kept Distance limit 5.00 A violated in 20 structures by 8.33 A, eliminated. Peak unassigned. Peak 1923 (7.31, 8.17, 122.08 ppm): 12 chemical-shift based assignments, quality = 0.412, support = 0.0199, residual support = 0.0199: HN THR 14 - HN MET 96 19.36 +/- 4.39 11.543% * 39.5056% (0.73 0.02 0.02) = 36.958% kept HN THR 41 - HN MET 96 17.60 +/- 4.15 22.691% * 16.0618% (0.30 0.02 0.02) = 29.538% kept HE1 HIS 80 - HN MET 96 19.31 +/- 3.93 14.928% * 13.2088% (0.24 0.02 0.02) = 15.981% kept HN VAL 38 - HN MET 96 19.20 +/- 3.56 13.655% * 6.6032% (0.12 0.02 0.02) = 7.308% kept HN THR 14 - HN LYS+ 99 22.13 +/- 6.05 6.077% * 7.8076% (0.14 0.02 0.02) = 3.845% kept HN THR 41 - HN LYS+ 99 19.46 +/- 5.05 14.565% * 3.1743% (0.06 0.02 0.02) = 3.747% kept HE1 HIS 80 - HN LYS+ 99 22.58 +/- 5.64 6.615% * 2.6105% (0.05 0.02 0.02) = 1.400% kept HN VAL 38 - HN LYS+ 99 20.67 +/- 4.28 8.248% * 1.3050% (0.02 0.02 0.02) = 0.872% kept HN THR 14 - HN TYR 107 37.26 +/-11.34 0.456% * 5.0959% (0.09 0.02 0.02) = 0.188% HN THR 41 - HN TYR 107 34.85 +/- 8.24 0.463% * 2.0718% (0.04 0.02 0.02) = 0.078% HE1 HIS 80 - HN TYR 107 38.96 +/-11.05 0.455% * 1.7038% (0.03 0.02 0.02) = 0.063% HN VAL 38 - HN TYR 107 35.62 +/- 8.33 0.305% * 0.8518% (0.02 0.02 0.02) = 0.021% Distance limit 5.37 A violated in 20 structures by 7.29 A, eliminated. Peak unassigned. Peak 1924 (3.78, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 2.58, residual support = 9.16: O HA2 GLY 108 - HN GLY 108 2.52 +/- 0.31 99.938% * 99.8920% (0.42 10.0 2.58 9.16) = 100.000% kept HA2 GLY 53 - HN GLY 108 48.92 +/-14.83 0.062% * 0.1080% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1925 (3.87, 8.18, 110.29 ppm): 11 chemical-shift based assignments, quality = 0.833, support = 2.58, residual support = 9.16: O HA1 GLY 108 - HN GLY 108 2.70 +/- 0.21 99.991% * 99.3197% (0.83 10.0 2.58 9.16) = 100.000% kept QB SER 103 - HN GLY 108 13.58 +/- 1.06 0.008% * 0.0229% (0.19 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN GLY 108 42.36 +/- 9.78 0.000% * 0.0860% (0.72 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 108 42.85 +/- 9.28 0.000% * 0.0950% (0.80 1.0 0.02 0.02) = 0.000% HB THR 41 - HN GLY 108 37.25 +/- 9.25 0.000% * 0.1009% (0.85 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 108 37.64 +/-10.31 0.000% * 0.1027% (0.86 1.0 0.02 0.02) = 0.000% QB SER 95 - HN GLY 108 31.67 +/- 3.66 0.000% * 0.1009% (0.85 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 108 38.23 +/- 7.48 0.000% * 0.0860% (0.72 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 108 41.80 +/-14.21 0.000% * 0.0286% (0.24 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 108 37.65 +/-10.19 0.000% * 0.0257% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 108 37.40 +/- 7.47 0.000% * 0.0318% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1926 (3.07, 8.18, 110.29 ppm): 5 chemical-shift based assignments, quality = 0.523, support = 4.18, residual support = 18.3: HB2 TYR 107 - HN GLY 108 3.97 +/- 0.51 99.996% * 97.1021% (0.52 4.18 18.27) = 100.000% kept HB2 ASN 12 - HN GLY 108 39.06 +/-11.56 0.003% * 0.6871% (0.77 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN GLY 108 41.32 +/- 9.06 0.001% * 0.7644% (0.86 0.02 0.02) = 0.000% HB2 PHE 91 - HN GLY 108 38.46 +/- 6.65 0.000% * 0.7593% (0.86 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN GLY 108 37.93 +/- 8.06 0.000% * 0.6871% (0.77 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1927 (2.96, 8.18, 110.29 ppm): 8 chemical-shift based assignments, quality = 0.691, support = 4.07, residual support = 18.3: HB3 TYR 107 - HN GLY 108 3.21 +/- 0.83 99.991% * 97.3130% (0.69 4.07 18.27) = 100.000% kept HE3 LYS+ 58 - HN GLY 108 47.11 +/-12.74 0.007% * 0.3140% (0.45 0.02 0.02) = 0.000% HB2 PHE 51 - HN GLY 108 44.72 +/-13.63 0.001% * 0.4561% (0.66 0.02 0.02) = 0.000% HB2 ASP- 55 - HN GLY 108 48.29 +/-15.08 0.000% * 0.5915% (0.86 0.02 0.02) = 0.000% HB3 PHE 91 - HN GLY 108 38.40 +/- 6.93 0.000% * 0.3140% (0.45 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 108 37.24 +/- 7.87 0.000% * 0.3140% (0.45 0.02 0.02) = 0.000% HG2 MET 26 - HN GLY 108 39.83 +/- 8.32 0.000% * 0.5645% (0.82 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN GLY 108 38.26 +/- 7.16 0.000% * 0.1329% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1928 (3.06, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.296, support = 3.53, residual support = 77.7: O HB2 TYR 107 - HN TYR 107 2.38 +/- 0.35 99.982% * 99.1778% (0.30 10.0 3.53 77.65) = 100.000% kept HB2 PHE 91 - HN MET 96 11.17 +/- 1.78 0.015% * 0.0898% (0.27 1.0 0.02 0.59) = 0.000% HE2 LYS+ 34 - HN MET 96 21.04 +/- 5.53 0.001% * 0.1119% (0.33 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN MET 96 18.20 +/- 4.38 0.001% * 0.0937% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HN MET 96 18.76 +/- 3.89 0.001% * 0.0680% (0.20 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HN MET 96 32.10 +/- 2.72 0.000% * 0.1006% (0.30 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 36.26 +/- 7.56 0.000% * 0.1103% (0.33 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 37.18 +/-10.66 0.000% * 0.0671% (0.20 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 36.24 +/- 6.15 0.000% * 0.0886% (0.26 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 39.40 +/- 8.01 0.000% * 0.0924% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1930 (3.87, 8.00, 120.83 ppm): 11 chemical-shift based assignments, quality = 0.462, support = 2.24, residual support = 4.48: O HA1 GLY 108 - HN LYS+ 109 2.44 +/- 0.24 99.996% * 99.3197% (0.46 10.0 2.24 4.48) = 100.000% kept HA LEU 68 - HN LYS+ 109 44.15 +/-10.46 0.001% * 0.0860% (0.40 1.0 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 109 15.29 +/- 0.96 0.003% * 0.0229% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 109 44.66 +/-10.14 0.000% * 0.0950% (0.44 1.0 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 109 33.11 +/- 3.97 0.000% * 0.1009% (0.47 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 109 39.55 +/-10.29 0.000% * 0.1027% (0.48 1.0 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 109 39.14 +/- 9.27 0.000% * 0.1009% (0.47 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 109 39.92 +/- 7.82 0.000% * 0.0860% (0.40 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 109 39.63 +/-10.32 0.000% * 0.0257% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 109 39.33 +/- 7.90 0.000% * 0.0318% (0.15 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 109 43.62 +/-13.93 0.000% * 0.0286% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1931 (3.78, 8.00, 120.83 ppm): 2 chemical-shift based assignments, quality = 0.233, support = 2.24, residual support = 4.48: O HA2 GLY 108 - HN LYS+ 109 3.47 +/- 0.31 99.970% * 99.8920% (0.23 10.0 2.24 4.48) = 100.000% kept HA2 GLY 53 - HN LYS+ 109 50.45 +/-15.24 0.030% * 0.1080% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1932 (1.71, 8.00, 120.83 ppm): 7 chemical-shift based assignments, quality = 0.478, support = 1.8, residual support = 6.87: QD LYS+ 109 - HN LYS+ 109 3.57 +/- 0.37 99.998% * 94.5751% (0.48 1.80 6.87) = 100.000% kept HG LEU 37 - HN LYS+ 109 39.03 +/- 9.58 0.001% * 0.8062% (0.37 0.02 0.02) = 0.000% QB LYS+ 119 - HN LYS+ 109 28.67 +/- 3.80 0.000% * 0.9151% (0.42 0.02 0.02) = 0.000% QB LYS+ 92 - HN LYS+ 109 34.82 +/- 4.87 0.000% * 1.0181% (0.46 0.02 0.02) = 0.000% QB LYS+ 120 - HN LYS+ 109 32.35 +/- 3.39 0.000% * 0.9151% (0.42 0.02 0.02) = 0.000% HB VAL 4 - HN LYS+ 109 45.37 +/-11.47 0.000% * 1.0456% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 109 39.20 +/- 8.35 0.000% * 0.7247% (0.33 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1933 (1.79, 8.00, 120.83 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 0.02, residual support = 0.02: QB GLU- 3 - HN LYS+ 109 41.66 +/-10.53 27.115% * 28.9757% (0.48 0.02 0.02) = 31.128% kept HD2 LYS+ 20 - HN LYS+ 109 42.16 +/-11.46 31.222% * 25.1344% (0.42 0.02 0.02) = 31.091% kept HB3 LYS+ 66 - HN LYS+ 109 44.50 +/- 9.96 20.443% * 25.9863% (0.43 0.02 0.02) = 21.047% kept HB2 LEU 61 - HN LYS+ 109 43.40 +/- 9.02 21.221% * 19.9036% (0.33 0.02 0.02) = 16.734% kept Distance limit 4.46 A violated in 20 structures by 28.16 A, eliminated. Peak unassigned. Peak 1934 (1.13, 8.23, 115.00 ppm): 9 chemical-shift based assignments, quality = 0.155, support = 1.27, residual support = 2.54: QG2 THR 111 - HN THR 111 2.80 +/- 0.49 100.000% * 66.2936% (0.16 1.27 2.54) = 100.000% kept QG2 THR 14 - HN THR 111 38.72 +/-11.09 0.000% * 5.3532% (0.80 0.02 0.02) = 0.000% HB3 LEU 68 - HN THR 111 49.99 +/-11.53 0.000% * 5.7605% (0.86 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 111 38.96 +/- 9.08 0.000% * 5.0935% (0.76 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN THR 111 49.91 +/-13.95 0.000% * 5.7605% (0.86 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN THR 111 53.92 +/-13.84 0.000% * 1.1813% (0.18 0.02 0.02) = 0.000% QG2 THR 2 - HN THR 111 44.85 +/-10.81 0.000% * 5.1777% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 111 47.49 +/-11.49 0.000% * 4.3344% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 111 47.69 +/-11.73 0.000% * 1.0454% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1935 (2.50, 8.07, 121.86 ppm): 12 chemical-shift based assignments, quality = 0.162, support = 4.06, residual support = 47.1: O HB3 ASP- 30 - HN ASP- 30 2.85 +/- 0.59 99.819% * 98.8834% (0.16 10.0 4.06 47.09) = 100.000% kept HB3 ASP- 63 - HN ASP- 30 9.68 +/- 1.01 0.118% * 0.1071% (0.18 1.0 0.02 0.02) = 0.000% QB MET 96 - HN ASP- 30 16.44 +/- 6.94 0.060% * 0.0216% (0.04 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 30 21.27 +/- 0.85 0.001% * 0.0554% (0.09 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 30 21.51 +/- 2.62 0.002% * 0.0191% (0.03 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HN VAL 114 57.28 +/-11.53 0.000% * 0.2841% (0.47 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 30 25.95 +/- 1.00 0.000% * 0.0308% (0.05 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN VAL 114 48.98 +/-14.32 0.000% * 0.1468% (0.24 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN VAL 114 64.29 +/-16.89 0.000% * 0.0817% (0.13 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HN VAL 114 54.22 +/-10.03 0.000% * 0.2622% (0.43 1.0 0.02 0.02) = 0.000% QB MET 96 - HN VAL 114 42.92 +/- 4.26 0.000% * 0.0574% (0.09 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN VAL 114 52.93 +/-10.05 0.000% * 0.0505% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1936 (2.61, 8.07, 121.86 ppm): 20 chemical-shift based assignments, quality = 0.202, support = 5.38, residual support = 39.9: QB ASN 29 - HN ASP- 30 3.34 +/- 0.31 98.857% * 82.3506% (0.20 5.39 39.91) = 99.874% kept HE3 LYS+ 32 - HN ASP- 30 7.44 +/- 0.43 0.930% * 10.9968% (0.06 2.33 17.71) = 0.125% HB3 ASP- 93 - HN ASP- 30 18.39 +/- 7.44 0.073% * 0.1612% (0.11 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 30 19.97 +/- 6.92 0.026% * 0.3037% (0.20 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 30 11.85 +/- 0.88 0.061% * 0.1150% (0.08 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 30 13.33 +/- 1.02 0.031% * 0.1150% (0.08 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 30 17.66 +/- 0.65 0.005% * 0.3004% (0.20 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 30 16.45 +/- 0.91 0.008% * 0.1859% (0.12 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASP- 30 17.51 +/- 0.83 0.006% * 0.2454% (0.16 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 30 23.09 +/- 6.04 0.003% * 0.1045% (0.07 0.02 0.02) = 0.000% QB MET 102 - HN VAL 114 31.00 +/- 2.06 0.000% * 0.2772% (0.18 0.02 0.02) = 0.000% QE LYS+ 99 - HN VAL 114 37.67 +/- 3.03 0.000% * 0.8054% (0.53 0.02 0.02) = 0.000% QB ASN 29 - HN VAL 114 47.86 +/- 8.85 0.000% * 0.8108% (0.54 0.02 0.02) = 0.000% HB3 ASP- 70 - HN VAL 114 59.34 +/-12.06 0.000% * 0.3050% (0.20 0.02 0.02) = 0.000% HB3 HIS 80 - HN VAL 114 56.40 +/-14.16 0.000% * 0.4929% (0.33 0.02 0.02) = 0.000% HB3 ASP- 6 - HN VAL 114 59.16 +/-14.08 0.000% * 0.7965% (0.53 0.02 0.02) = 0.000% HB3 ASP- 93 - HN VAL 114 51.14 +/- 6.97 0.000% * 0.4275% (0.28 0.02 0.02) = 0.000% HB3 ASP- 75 - HN VAL 114 60.91 +/-13.73 0.000% * 0.6507% (0.43 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN VAL 114 53.26 +/-10.04 0.000% * 0.2508% (0.17 0.02 0.02) = 0.000% HB3 TYR 5 - HN VAL 114 58.86 +/-12.39 0.000% * 0.3050% (0.20 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1937 (2.03, 8.07, 121.86 ppm): 24 chemical-shift based assignments, quality = 0.527, support = 2.0, residual support = 4.49: O HB VAL 114 - HN VAL 114 3.32 +/- 0.38 96.592% * 98.9184% (0.53 10.0 2.00 4.49) = 99.999% kept HB VAL 97 - HN ASP- 30 19.02 +/- 7.88 1.057% * 0.0373% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ASP- 30 6.79 +/- 0.54 1.762% * 0.0143% (0.08 1.0 0.02 5.59) = 0.000% QG MET 96 - HN ASP- 30 16.95 +/- 6.93 0.147% * 0.0360% (0.19 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 30 11.31 +/- 2.43 0.193% * 0.0171% (0.09 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN ASP- 30 18.69 +/- 6.35 0.073% * 0.0360% (0.19 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN ASP- 30 12.07 +/- 0.88 0.051% * 0.0360% (0.19 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ASP- 30 12.21 +/- 0.98 0.057% * 0.0246% (0.13 1.0 0.02 0.02) = 0.000% QB MET 18 - HN ASP- 30 14.40 +/- 0.69 0.018% * 0.0380% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN ASP- 30 15.78 +/- 1.56 0.013% * 0.0305% (0.16 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 30 13.81 +/- 1.44 0.032% * 0.0095% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN VAL 114 56.19 +/-12.99 0.002% * 0.0653% (0.35 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 114 57.06 +/-13.26 0.000% * 0.0808% (0.43 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ASP- 30 23.74 +/- 5.92 0.002% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 114 56.50 +/-12.34 0.000% * 0.0955% (0.51 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 114 38.21 +/- 2.35 0.000% * 0.0955% (0.51 1.0 0.02 0.02) = 0.000% QB MET 18 - HN VAL 114 48.76 +/-11.43 0.000% * 0.1007% (0.54 1.0 0.02 0.02) = 0.000% QG MET 102 - HN VAL 114 30.30 +/- 2.09 0.000% * 0.0177% (0.09 1.0 0.02 0.02) = 0.000% QG MET 96 - HN VAL 114 42.35 +/- 4.05 0.000% * 0.0955% (0.51 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN VAL 114 53.36 +/-11.27 0.000% * 0.0453% (0.24 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 114 46.46 +/- 4.80 0.000% * 0.0990% (0.53 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 55.24 +/- 9.65 0.000% * 0.0373% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 114 53.89 +/-10.06 0.000% * 0.0379% (0.20 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 114 54.41 +/-12.27 0.000% * 0.0252% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1938 (6.70, 9.78, 127.15 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 7.48, residual support = 160.4: QD PHE 51 - HN PHE 51 3.03 +/- 0.41 99.919% * 99.5623% (0.43 7.48 160.38) = 100.000% kept QD TYR 5 - HN PHE 51 10.42 +/- 0.71 0.081% * 0.4377% (0.70 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1939 (8.80, 9.78, 127.15 ppm): 1 chemical-shift based assignment, quality = 0.735, support = 8.28, residual support = 48.0: T HN ARG+ 78 - HN PHE 51 3.18 +/- 0.44 100.000% *100.0000% (0.73 10.00 8.28 48.04) = 100.000% kept Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1940 (8.36, 9.78, 127.15 ppm): 10 chemical-shift based assignments, quality = 0.245, support = 7.11, residual support = 106.1: HN LEU 50 - HN PHE 51 4.31 +/- 0.14 99.579% * 94.9704% (0.24 7.11 106.10) = 99.997% kept HN THR 11 - HN PHE 51 12.05 +/- 0.93 0.225% * 0.9095% (0.83 0.02 0.02) = 0.002% HN ASP- 104 - HN PHE 51 35.16 +/- 9.79 0.047% * 0.8031% (0.73 0.02 0.02) = 0.000% HN ASP- 83 - HN PHE 51 15.09 +/- 0.53 0.056% * 0.3280% (0.30 0.02 0.02) = 0.000% HN VAL 4 - HN PHE 51 16.95 +/- 0.89 0.030% * 0.4680% (0.43 0.02 0.02) = 0.000% HN ASN 88 - HN PHE 51 19.08 +/- 1.35 0.015% * 0.6604% (0.60 0.02 0.02) = 0.000% HN GLU- 3 - HN PHE 51 18.80 +/- 1.34 0.018% * 0.5443% (0.50 0.02 0.02) = 0.000% HN GLU- 101 - HN PHE 51 29.27 +/- 7.68 0.022% * 0.3280% (0.30 0.02 0.02) = 0.000% HN ASP- 105 - HN PHE 51 37.65 +/-10.20 0.007% * 0.6604% (0.60 0.02 0.02) = 0.000% HN ASP- 112 - HN PHE 51 54.18 +/-14.21 0.001% * 0.3280% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1941 (6.98, 9.78, 127.15 ppm): 1 chemical-shift based assignment, quality = 0.705, support = 0.02, residual support = 23.7: HD2 HIS 80 - HN PHE 51 8.35 +/- 0.72 100.000% *100.0000% (0.70 0.02 23.68) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.85 A, eliminated. Peak unassigned. Peak 1942 (5.23, 9.78, 127.15 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 7.11, residual support = 106.1: O HA LEU 50 - HN PHE 51 2.21 +/- 0.03 99.986% * 99.8937% (0.88 10.0 7.11 106.10) = 100.000% kept HA ALA 81 - HN PHE 51 9.90 +/- 0.43 0.013% * 0.0688% (0.60 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN PHE 51 15.36 +/- 0.75 0.001% * 0.0376% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1944 (5.13, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.735, support = 7.04, residual support = 160.4: O HA PHE 51 - HN PHE 51 2.93 +/- 0.00 99.678% * 99.8129% (0.73 10.0 7.04 160.38) = 100.000% kept HA LEU 7 - HN PHE 51 7.85 +/- 0.54 0.302% * 0.0332% (0.24 1.0 0.02 0.02) = 0.000% HA THR 11 - HN PHE 51 13.18 +/- 1.15 0.014% * 0.0957% (0.70 1.0 0.02 0.02) = 0.000% HA MET 46 - HN PHE 51 14.75 +/- 0.34 0.006% * 0.0582% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1945 (4.85, 9.78, 127.15 ppm): 5 chemical-shift based assignments, quality = 0.878, support = 2.54, residual support = 20.3: HA ILE 79 - HN PHE 51 4.24 +/- 0.56 97.870% * 97.8401% (0.88 2.54 20.26) = 99.985% kept HA ASP- 54 - HN PHE 51 9.13 +/- 1.04 1.616% * 0.7461% (0.85 0.02 0.02) = 0.013% HA THR 10 - HN PHE 51 11.18 +/- 0.89 0.369% * 0.6191% (0.70 0.02 0.02) = 0.002% HA ASN 12 - HN PHE 51 14.32 +/- 1.16 0.104% * 0.2637% (0.30 0.02 0.02) = 0.000% HA ASP- 83 - HN PHE 51 16.06 +/- 0.43 0.041% * 0.5311% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1946 (3.41, 9.78, 127.15 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 4.88, residual support = 153.5: HA LEU 57 - HN PHE 51 5.01 +/- 0.36 100.000% *100.0000% (0.33 4.88 153.48) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1947 (3.32, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.2, residual support = 18.5: QB TYR 77 - HN PHE 51 4.35 +/- 0.46 81.913% * 60.1844% (0.86 3.25 17.75) = 87.745% kept HB2 HIS 80 - HN PHE 51 5.86 +/- 0.62 17.530% * 39.2689% (0.64 2.86 23.68) = 12.252% kept HD2 ARG+ 74 - HN PHE 51 12.33 +/- 0.98 0.179% * 0.3772% (0.88 0.02 0.02) = 0.001% HA ARG+ 74 - HN PHE 51 10.74 +/- 0.47 0.378% * 0.1695% (0.39 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1948 (2.94, 9.78, 127.15 ppm): 11 chemical-shift based assignments, quality = 0.878, support = 7.18, residual support = 160.4: O HB2 PHE 51 - HN PHE 51 2.93 +/- 0.61 99.301% * 99.4508% (0.88 10.0 7.18 160.38) = 99.999% kept HE3 LYS+ 58 - HN PHE 51 7.92 +/- 0.81 0.470% * 0.0943% (0.83 1.0 0.02 80.67) = 0.000% HB2 ASP- 55 - HN PHE 51 9.42 +/- 0.89 0.186% * 0.0798% (0.70 1.0 0.02 8.96) = 0.000% HG2 MET 26 - HN PHE 51 16.12 +/- 1.21 0.007% * 0.0894% (0.79 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN PHE 51 16.32 +/- 2.16 0.010% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 51 19.60 +/- 1.27 0.002% * 0.0943% (0.83 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 51 15.26 +/- 1.13 0.010% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 51 43.58 +/-12.12 0.001% * 0.0988% (0.87 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN PHE 51 15.32 +/- 1.47 0.008% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN PHE 51 17.91 +/- 0.83 0.003% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN PHE 51 19.82 +/- 3.63 0.003% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1949 (2.71, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.872, support = 7.04, residual support = 160.4: O HB3 PHE 51 - HN PHE 51 3.17 +/- 0.55 99.883% * 99.8737% (0.87 10.0 7.04 160.38) = 100.000% kept HB2 TYR 5 - HN PHE 51 10.64 +/- 0.80 0.111% * 0.0251% (0.22 1.0 0.02 0.02) = 0.000% HB2 ASP- 93 - HN PHE 51 21.71 +/- 4.05 0.004% * 0.0732% (0.64 1.0 0.02 0.02) = 0.000% HB2 ASP- 44 - HN PHE 51 20.45 +/- 0.60 0.002% * 0.0280% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1950 (1.77, 9.78, 127.15 ppm): 9 chemical-shift based assignments, quality = 0.362, support = 4.69, residual support = 48.0: QB ARG+ 78 - HN PHE 51 3.47 +/- 0.32 99.350% * 95.2361% (0.36 4.69 48.04) = 99.997% kept QD1 LEU 71 - HN PHE 51 10.07 +/- 1.23 0.244% * 0.4811% (0.43 0.02 0.02) = 0.001% HB2 LEU 61 - HN PHE 51 11.97 +/- 1.27 0.099% * 0.9861% (0.88 0.02 0.02) = 0.001% HB3 LEU 71 - HN PHE 51 10.17 +/- 1.20 0.257% * 0.2200% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 66 - HN PHE 51 15.57 +/- 2.36 0.020% * 0.8864% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN PHE 51 16.33 +/- 1.16 0.010% * 0.9123% (0.81 0.02 0.02) = 0.000% QB GLU- 3 - HN PHE 51 16.10 +/- 0.71 0.011% * 0.6393% (0.57 0.02 0.02) = 0.000% QB LYS+ 109 - HN PHE 51 41.27 +/-11.68 0.005% * 0.4431% (0.39 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN PHE 51 18.71 +/- 0.69 0.005% * 0.1956% (0.17 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1951 (1.58, 9.78, 127.15 ppm): 10 chemical-shift based assignments, quality = 0.446, support = 7.79, residual support = 76.7: HB3 LYS+ 58 - HN PHE 51 4.11 +/- 0.39 77.705% * 30.1608% (0.37 8.78 80.67) = 81.309% kept QD LYS+ 58 - HN PHE 51 5.99 +/- 0.83 10.846% * 27.5376% (0.83 3.56 80.67) = 10.362% kept HB3 GLN 49 - HN PHE 51 6.34 +/- 0.73 8.740% * 22.3893% (0.67 3.58 5.90) = 6.789% kept HB2 LEU 57 - HN PHE 51 7.74 +/- 0.62 2.307% * 19.2238% (0.88 2.35 153.48) = 1.539% kept HG2 ARG+ 47 - HN PHE 51 11.39 +/- 1.42 0.247% * 0.1579% (0.85 0.02 0.02) = 0.001% QD LYS+ 66 - HN PHE 51 13.32 +/- 1.65 0.087% * 0.1188% (0.64 0.02 0.02) = 0.000% QD LYS+ 69 - HN PHE 51 14.14 +/- 1.00 0.055% * 0.0455% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN PHE 51 18.94 +/- 1.34 0.010% * 0.1310% (0.70 0.02 0.02) = 0.000% HB3 LEU 37 - HN PHE 51 22.28 +/- 1.01 0.003% * 0.0733% (0.39 0.02 0.02) = 0.000% QB ARG+ 115 - HN PHE 51 55.97 +/-12.89 0.000% * 0.1621% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1952 (1.38, 9.78, 127.15 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 8.78, residual support = 80.7: HB3 LYS+ 58 - HN PHE 51 4.11 +/- 0.39 92.158% * 98.9957% (0.71 8.78 80.67) = 99.989% kept HB3 LEU 7 - HN PHE 51 7.02 +/- 0.87 6.068% * 0.1368% (0.43 0.02 0.02) = 0.009% HB2 ARG+ 74 - HN PHE 51 9.90 +/- 1.00 0.600% * 0.1368% (0.43 0.02 0.02) = 0.001% HG LEU 28 - HN PHE 51 12.80 +/- 1.81 0.164% * 0.2594% (0.81 0.02 0.02) = 0.000% QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.660% * 0.0631% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN PHE 51 11.05 +/- 1.20 0.343% * 0.0781% (0.24 0.02 0.02) = 0.000% QG LYS+ 109 - HN PHE 51 41.88 +/-11.86 0.006% * 0.0781% (0.24 0.02 0.02) = 0.000% QG LYS+ 119 - HN PHE 51 65.57 +/-14.54 0.000% * 0.2520% (0.79 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.01 A, kept. Peak 1953 (1.26, 9.78, 127.15 ppm): 9 chemical-shift based assignments, quality = 0.803, support = 8.52, residual support = 104.6: HG LEU 50 - HN PHE 51 3.02 +/- 0.49 81.256% * 73.9356% (0.83 8.55 106.10) = 95.685% kept HB3 LYS+ 58 - HN PHE 51 4.11 +/- 0.39 15.748% * 15.3884% (0.17 8.78 80.67) = 3.860% kept HG13 ILE 79 - HN PHE 51 5.70 +/- 0.80 2.835% * 10.0639% (0.39 2.46 20.26) = 0.454% QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.089% * 0.0938% (0.45 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 51 11.68 +/- 0.96 0.032% * 0.1827% (0.88 0.02 0.02) = 0.000% HB3 LEU 61 - HN PHE 51 12.45 +/- 1.15 0.022% * 0.1255% (0.60 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 51 13.52 +/- 0.95 0.013% * 0.0320% (0.15 0.02 0.02) = 0.000% QG LYS+ 99 - HN PHE 51 24.36 +/- 6.20 0.005% * 0.0819% (0.39 0.02 0.02) = 0.000% QB ALA 116 - HN PHE 51 54.57 +/-12.36 0.000% * 0.0961% (0.46 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1954 (1.06, 9.78, 127.15 ppm): 4 chemical-shift based assignments, quality = 0.878, support = 7.1, residual support = 106.1: HB3 LEU 50 - HN PHE 51 4.31 +/- 0.19 97.272% * 99.2539% (0.88 7.11 106.10) = 99.993% kept QB ALA 81 - HN PHE 51 9.00 +/- 0.41 1.242% * 0.1923% (0.60 0.02 0.02) = 0.002% QD2 LEU 71 - HN PHE 51 9.98 +/- 1.10 0.770% * 0.2794% (0.88 0.02 0.02) = 0.002% QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.716% * 0.2744% (0.86 0.02 0.02) = 0.002% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1955 (0.87, 9.78, 127.15 ppm): 11 chemical-shift based assignments, quality = 0.763, support = 8.17, residual support = 106.1: QD1 LEU 50 - HN PHE 51 4.29 +/- 0.53 92.066% * 98.6358% (0.76 8.17 106.10) = 99.985% kept QD1 LEU 7 - HN PHE 51 7.86 +/- 0.77 3.385% * 0.2759% (0.87 0.02 0.02) = 0.010% QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.759% * 0.2205% (0.70 0.02 0.02) = 0.002% QD1 ILE 9 - HN PHE 51 9.59 +/- 1.34 1.619% * 0.0694% (0.22 0.02 0.02) = 0.001% QD1 LEU 68 - HN PHE 51 10.13 +/- 0.87 0.662% * 0.1355% (0.43 0.02 0.02) = 0.001% QG2 ILE 9 - HN PHE 51 10.61 +/- 1.83 1.205% * 0.0488% (0.15 0.02 0.02) = 0.001% QG2 VAL 38 - HN PHE 51 13.71 +/- 0.97 0.122% * 0.1355% (0.43 0.02 0.02) = 0.000% QD2 LEU 37 - HN PHE 51 17.52 +/- 1.24 0.027% * 0.1576% (0.50 0.02 0.02) = 0.000% QG2 VAL 39 - HN PHE 51 14.40 +/- 1.01 0.089% * 0.0430% (0.14 0.02 0.02) = 0.000% QG1 VAL 84 - HN PHE 51 15.05 +/- 0.77 0.065% * 0.0551% (0.17 0.02 0.02) = 0.000% QG1 VAL 114 - HN PHE 51 49.53 +/-12.28 0.000% * 0.2229% (0.70 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1956 (0.72, 9.78, 127.15 ppm): 8 chemical-shift based assignments, quality = 0.597, support = 4.89, residual support = 29.6: QD1 ILE 79 - HN PHE 51 4.97 +/- 1.08 61.277% * 47.8012% (0.60 5.23 20.26) = 86.057% kept QD1 LEU 57 - HN PHE 51 7.18 +/- 0.70 7.260% * 37.0745% (0.60 4.06 153.48) = 7.907% kept QG2 VAL 73 - HN PHE 51 6.46 +/- 1.11 18.265% * 6.4563% (0.57 0.75 0.02) = 3.465% kept QG2 ILE 48 - HN PHE 51 6.76 +/- 0.51 10.654% * 8.1905% (0.36 1.50 0.02) = 2.564% kept QG2 THR 10 - HN PHE 51 10.53 +/- 1.36 0.911% * 0.0988% (0.33 0.02 0.02) = 0.003% QD2 LEU 35 - HN PHE 51 11.13 +/- 0.78 0.537% * 0.1295% (0.43 0.02 0.02) = 0.002% QG1 VAL 82 - HN PHE 51 10.32 +/- 0.72 1.010% * 0.0664% (0.22 0.02 0.02) = 0.002% QG2 VAL 4 - HN PHE 51 14.91 +/- 0.74 0.086% * 0.1828% (0.60 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1739 with diagonal assignment : 127 without assignment possibility : 55 with one assignment possibility : 127 with multiple assignment possibilities : 1430 with given assignment possibilities : 0 with unique volume contribution : 924 with multiple volume contributions : 633 eliminated by violation filter : 164 Peaks: selected : 1739 without assignment : 245 with assignment : 1494 with unique assignment : 981 with multiple assignment : 513 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 : 1494 Atoms with eliminated volume contribution > 2.5: HN THR 2 4.0 HN GLU- 3 3.3 HN GLU- 8 4.2 HD21 ASN 12 5.0 HD22 ASN 12 6.0 HN THR 14 4.9 HN PHE 16 2.5 HN MET 18 3.0 HN LYS+ 20 4.1 HN TYR 22 3.7 HN GLY 25 3.1 HN SER 27 5.0 HN ASP- 30 3.0 HN LEU 31 3.0 HN LYS+ 34 3.0 HN ASP- 44 2.8 HN SER 45 2.7 HA GLN 49 18.2 HA LEU 50 4.0 HN GLY 53 7.8 HN GLN 56 5.8 HN GLY 59 4.0 HA GLU- 60 3.7 HN LEU 61 3.5 HN ASP- 63 5.2 HN GLY 72 5.0 HN ASP- 75 3.0 HN ILE 79 7.0 HN ALA 81 3.0 HB2 ASP- 83 2.9 HN ASN 88 4.2 HN ASP- 90 3.0 QD PHE 91 4.0 HN MET 96 3.3 HN VAL 97 3.2 HN TRP 117 3.4 HN LYS+ 118 3.0 Peak 2 (3.59, 3.59, 54.81 ppm): 1 diagonal assignment: * HA ALA 24 - HA ALA 24 (0.59) kept Peak 3 (0.62, 3.59, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.594, support = 2.79, residual support = 21.3: O T QB ALA 24 - HA ALA 24 2.13 +/- 0.01 99.698% * 99.2818% (0.59 10.0 10.00 2.79 21.34) = 100.000% kept QG1 VAL 4 - HA ALA 24 5.77 +/- 0.33 0.271% * 0.0861% (0.52 1.0 1.00 0.02 29.87) = 0.000% T QD1 LEU 35 - HA ALA 24 9.04 +/- 0.89 0.021% * 0.3064% (0.18 1.0 10.00 0.02 0.02) = 0.000% T QD1 ILE 48 - HA ALA 24 10.25 +/- 0.82 0.009% * 0.1532% (0.09 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA ALA 24 14.74 +/- 1.14 0.001% * 0.1724% (0.10 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 4 (0.62, 0.62, 60.31 ppm): 1 diagonal assignment: * QB ALA 24 - QB ALA 24 (1.00) kept Peak 6 (3.59, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.79, residual support = 21.3: O T HA ALA 24 - QB ALA 24 2.13 +/- 0.01 98.839% * 99.3051% (0.99 10.0 10.00 2.79 21.34) = 100.000% kept HA2 GLY 25 - QB ALA 24 4.48 +/- 0.08 1.157% * 0.0309% (0.31 1.0 1.00 0.02 26.02) = 0.000% T HA LYS+ 32 - QB ALA 24 11.73 +/- 0.95 0.004% * 0.5672% (0.57 1.0 10.00 0.02 0.02) = 0.000% HD3 PRO 17 - QB ALA 24 18.44 +/- 1.22 0.000% * 0.0967% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 7 (4.48, 4.48, 52.55 ppm): 1 diagonal assignment: * HA ALA 13 - HA ALA 13 (0.86) kept Peak 8 (1.42, 4.48, 52.55 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 3.4, residual support = 24.0: O T QB ALA 13 - HA ALA 13 2.14 +/- 0.01 93.635% * 99.5021% (0.79 10.0 10.00 3.40 23.97) = 99.999% kept QG2 THR 10 - HA ALA 13 5.57 +/- 1.88 6.361% * 0.0168% (0.13 1.0 1.00 0.02 20.18) = 0.001% HG13 ILE 9 - HA ALA 13 12.50 +/- 1.34 0.003% * 0.0300% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA ALA 13 15.24 +/- 2.63 0.001% * 0.0213% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ALA 13 19.97 +/- 2.27 0.000% * 0.1042% (0.83 1.0 1.00 0.02 0.02) = 0.000% QB ALA 65 - HA ALA 13 20.33 +/- 2.22 0.000% * 0.0824% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ALA 13 21.12 +/- 2.38 0.000% * 0.1057% (0.84 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ALA 13 24.85 +/- 2.01 0.000% * 0.1076% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 13 24.85 +/- 1.95 0.000% * 0.0300% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.42, 1.42, 62.25 ppm): 1 diagonal assignment: * QB ALA 13 - QB ALA 13 (0.93) kept Peak 10 (4.48, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.963, support = 3.4, residual support = 24.0: O T HA ALA 13 - QB ALA 13 2.14 +/- 0.01 96.183% * 99.6033% (0.96 10.0 10.00 3.40 23.97) = 99.998% kept HA THR 14 - QB ALA 13 4.10 +/- 0.10 1.982% * 0.0565% (0.55 1.0 1.00 0.02 41.51) = 0.001% HB THR 11 - QB ALA 13 5.85 +/- 1.17 1.577% * 0.0175% (0.17 1.0 1.00 0.02 9.65) = 0.000% HA ASP- 93 - QB ALA 13 12.84 +/- 3.07 0.194% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QB ALA 13 10.89 +/- 3.39 0.043% * 0.0763% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 13 10.51 +/- 1.30 0.010% * 0.0763% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QB ALA 13 16.24 +/- 3.91 0.007% * 0.0375% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QB ALA 13 15.44 +/- 2.08 0.001% * 0.0895% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA MET 102 - QB ALA 13 21.99 +/- 6.37 0.004% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.35, 4.35, 52.55 ppm): 1 diagonal assignment: * HA ALA 65 - HA ALA 65 (0.89) kept Peak 12 (1.40, 4.35, 52.55 ppm): 8 chemical-shift based assignments, quality = 0.845, support = 2.36, residual support = 20.6: O T QB ALA 65 - HA ALA 65 2.13 +/- 0.01 99.861% * 97.7710% (0.85 10.0 10.00 2.36 20.55) = 99.999% kept T HG3 LYS+ 66 - HA ALA 65 6.76 +/- 0.70 0.135% * 0.6269% (0.54 1.0 10.00 0.02 32.01) = 0.001% T HB3 LYS+ 58 - HA ALA 65 16.26 +/- 2.73 0.002% * 0.9489% (0.82 1.0 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 58 - HA ALA 65 17.23 +/- 2.53 0.001% * 0.4634% (0.40 1.0 10.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 65 16.15 +/- 2.26 0.001% * 0.0897% (0.77 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 65 14.93 +/- 1.23 0.001% * 0.0186% (0.16 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HA ALA 65 18.58 +/- 1.03 0.000% * 0.0353% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HA ALA 65 62.82 +/-11.17 0.000% * 0.0463% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 13 (5.24, 5.24, 50.28 ppm): 1 diagonal assignment: * HA ALA 81 - HA ALA 81 (0.78) kept Peak 14 (1.06, 5.24, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.656, support = 3.12, residual support = 19.3: O T QB ALA 81 - HA ALA 81 2.12 +/- 0.01 95.369% * 81.9039% (0.65 10.0 10.00 3.12 19.03) = 99.003% kept QG2 THR 10 - HA ALA 81 3.97 +/- 0.66 4.604% * 17.0758% (0.77 1.0 1.00 3.57 51.57) = 0.996% kept T HB3 LEU 50 - HA ALA 81 9.09 +/- 0.88 0.018% * 0.9276% (0.74 1.0 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ALA 81 10.27 +/- 1.02 0.009% * 0.0928% (0.74 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.27, 4.25, 52.55 ppm): 11 chemical-shift based assignments, quality = 0.157, support = 1.27, residual support = 4.54: O T QB ALA 116 - HA ALA 116 2.13 +/- 0.02 100.000% * 99.4110% (0.16 10.0 10.00 1.27 4.54) = 100.000% kept HB3 LEU 61 - HA ALA 116 62.48 +/-13.01 0.000% * 0.0299% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HA ALA 116 43.08 +/- 3.93 0.000% * 0.0934% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 116 50.27 +/-11.08 0.000% * 0.0519% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - HA ALA 116 65.50 +/-14.29 0.000% * 0.0994% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 79 - HA ALA 116 64.09 +/-13.27 0.000% * 0.0934% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 116 62.19 +/-11.61 0.000% * 0.0823% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ALA 116 66.09 +/-14.64 0.000% * 0.0249% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ALA 116 62.06 +/-11.29 0.000% * 0.0567% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HA ALA 116 57.69 +/-11.89 0.000% * 0.0404% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HA ALA 116 51.28 +/- 7.73 0.000% * 0.0166% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 17 (4.25, 4.25, 52.55 ppm): 1 diagonal assignment: * HA ALA 116 - HA ALA 116 (0.03) kept Peak 18 (1.27, 1.27, 60.63 ppm): 1 diagonal assignment: * QB ALA 116 - QB ALA 116 (0.85) kept Peak 19 (4.22, 1.27, 60.63 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 1.27, residual support = 4.54: O T HA ALA 116 - QB ALA 116 2.13 +/- 0.02 100.000% * 99.4070% (0.92 10.0 10.00 1.27 4.54) = 100.000% kept HA GLU- 101 - QB ALA 116 36.78 +/- 3.32 0.000% * 0.0760% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - QB ALA 116 48.93 +/- 9.75 0.000% * 0.0959% (0.89 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ALA 116 41.45 +/- 3.21 0.000% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QB ALA 116 48.29 +/- 7.02 0.000% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QB ALA 116 56.35 +/-10.82 0.000% * 0.0974% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - QB ALA 116 52.35 +/- 9.42 0.000% * 0.0409% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QB ALA 116 47.41 +/- 5.94 0.000% * 0.0409% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QB ALA 116 57.58 +/-10.90 0.000% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QB ALA 116 56.38 +/-12.72 0.000% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QB ALA 116 56.69 +/-10.59 0.000% * 0.0197% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.07, 1.07, 63.55 ppm): 1 diagonal assignment: * QB ALA 81 - QB ALA 81 (1.00) kept Peak 21 (5.24, 1.07, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.12, residual support = 19.0: O T HA ALA 81 - QB ALA 81 2.12 +/- 0.01 99.943% * 99.1497% (0.98 10.0 10.00 3.12 19.03) = 100.000% kept T HA LEU 50 - QB ALA 81 7.60 +/- 0.39 0.050% * 0.7730% (0.76 1.0 10.00 0.02 0.02) = 0.000% HA TYR 22 - QB ALA 81 10.66 +/- 0.83 0.007% * 0.0773% (0.76 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 22 (1.40, 1.40, 60.96 ppm): 1 diagonal assignment: * QB ALA 65 - QB ALA 65 (0.64) kept Peak 23 (4.34, 1.40, 60.96 ppm): 9 chemical-shift based assignments, quality = 0.715, support = 2.36, residual support = 20.4: O T HA ALA 65 - QB ALA 65 2.13 +/- 0.01 95.221% * 80.4483% (0.72 10.0 10.00 2.36 20.55) = 99.406% kept T HA SER 95 - QB ALA 65 15.40 +/-10.33 2.475% * 18.4254% (0.25 1.0 10.00 1.33 2.30) = 0.592% kept HA LYS+ 66 - QB ALA 65 4.11 +/- 0.27 1.967% * 0.0849% (0.76 1.0 1.00 0.02 32.01) = 0.002% HA ASN 29 - QB ALA 65 6.77 +/- 0.76 0.129% * 0.0879% (0.78 1.0 1.00 0.02 36.80) = 0.000% HB2 SER 67 - QB ALA 65 7.33 +/- 1.06 0.190% * 0.0580% (0.52 1.0 1.00 0.02 0.63) = 0.000% T HA LYS+ 69 - QB ALA 65 10.26 +/- 1.32 0.013% * 0.8045% (0.72 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 75 - QB ALA 65 15.15 +/- 2.07 0.001% * 0.0437% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - QB ALA 65 13.03 +/- 1.43 0.003% * 0.0224% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - QB ALA 65 19.84 +/- 2.27 0.000% * 0.0249% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 24 (5.63, 5.63, 54.16 ppm): 1 diagonal assignment: * HA HIS 80 - HA HIS 80 (0.85) kept Peak 25 (3.29, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.708, support = 4.63, residual support = 99.8: O T HB2 HIS 80 - HA HIS 80 2.87 +/- 0.26 99.837% * 99.9304% (0.71 10.0 10.00 4.63 99.78) = 100.000% kept QB TYR 77 - HA HIS 80 8.54 +/- 0.13 0.160% * 0.0311% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HA HIS 80 16.73 +/- 0.68 0.003% * 0.0385% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 26 (2.59, 5.63, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.853, support = 4.31, residual support = 99.8: O T HB3 HIS 80 - HA HIS 80 2.46 +/- 0.22 99.924% * 99.4801% (0.85 10.0 10.00 4.31 99.78) = 100.000% kept QG MET 18 - HA HIS 80 9.40 +/- 0.96 0.051% * 0.0667% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HA HIS 80 12.44 +/- 0.50 0.007% * 0.1022% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA HIS 80 12.33 +/- 0.50 0.008% * 0.0584% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA HIS 80 17.45 +/- 3.32 0.003% * 0.1022% (0.88 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA HIS 80 14.03 +/- 1.03 0.004% * 0.0502% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HA HIS 80 15.56 +/- 0.44 0.002% * 0.0861% (0.74 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA HIS 80 21.87 +/- 5.55 0.001% * 0.0542% (0.46 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 27 (3.31, 3.31, 35.07 ppm): 1 diagonal assignment: * HB2 HIS 80 - HB2 HIS 80 (0.84) kept Peak 28 (2.60, 2.60, 35.07 ppm): 1 diagonal assignment: * HB3 HIS 80 - HB3 HIS 80 (0.88) kept Peak 29 (5.63, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 4.31, residual support = 99.8: O T HA HIS 80 - HB3 HIS 80 2.46 +/- 0.22 100.000% *100.0000% (0.89 10.0 10.00 4.31 99.78) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 30 (5.63, 3.31, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.63, residual support = 99.8: O T HA HIS 80 - HB2 HIS 80 2.87 +/- 0.26 100.000% *100.0000% (0.87 10.0 10.00 4.63 99.78) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 31 (3.85, 3.85, 28.60 ppm): 1 diagonal assignment: * HB THR 41 - HB THR 41 (0.20) kept Peak 32 (0.96, 3.85, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.168, support = 3.53, residual support = 48.4: O T QG2 THR 41 - HB THR 41 2.16 +/- 0.01 98.472% * 88.7549% (0.17 10.0 10.00 3.53 48.49) = 99.830% kept T QG2 THR 10 - HB THR 41 6.70 +/- 2.43 1.379% * 10.7784% (0.43 1.0 10.00 0.09 0.02) = 0.170% QG2 VAL 43 - HB THR 41 6.57 +/- 0.55 0.149% * 0.1894% (0.36 1.0 1.00 0.02 5.28) = 0.000% HG LEU 57 - HB THR 41 21.26 +/- 1.60 0.000% * 0.1434% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB THR 41 26.20 +/- 1.35 0.000% * 0.1339% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 33 (4.51, 3.85, 28.60 ppm): 11 chemical-shift based assignments, quality = 0.374, support = 3.31, residual support = 48.5: O T HA THR 41 - HB THR 41 2.83 +/- 0.12 98.258% * 98.1624% (0.37 10.0 10.00 3.31 48.49) = 99.995% kept T HA THR 14 - HB THR 41 8.82 +/- 2.16 0.412% * 0.7603% (0.29 1.0 10.00 0.02 0.02) = 0.003% HB THR 11 - HB THR 41 9.90 +/- 3.52 1.016% * 0.1165% (0.44 1.0 1.00 0.02 0.02) = 0.001% T HA SER 45 - HB THR 41 10.37 +/- 1.05 0.052% * 0.4831% (0.18 1.0 10.00 0.02 1.29) = 0.000% HA ASP- 93 - HB THR 41 15.98 +/- 4.72 0.169% * 0.1085% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB THR 41 18.59 +/- 5.10 0.033% * 0.0982% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - HB THR 41 16.02 +/- 3.80 0.032% * 0.0441% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HB THR 41 15.60 +/- 3.35 0.022% * 0.0527% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB THR 41 15.83 +/- 1.30 0.004% * 0.0527% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB THR 41 18.87 +/- 2.64 0.002% * 0.0363% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB THR 41 21.93 +/- 1.11 0.000% * 0.0853% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.64, 0.64, 52.22 ppm): 1 diagonal assignment: * QD1 ILE 48 - QD1 ILE 48 (0.47) kept Peak 56 (0.74, 0.64, 52.22 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 6.48, residual support = 227.5: T QG2 ILE 48 - QD1 ILE 48 2.43 +/- 0.32 84.560% * 97.1175% (0.69 10.00 6.50 228.30) = 99.654% kept QG2 THR 10 - QD1 ILE 48 4.78 +/- 1.23 10.364% * 2.7165% (0.29 1.00 1.31 0.27) = 0.342% QD1 LEU 61 - QD1 ILE 48 4.79 +/- 1.14 3.827% * 0.0707% (0.50 1.00 0.02 30.62) = 0.003% QD2 LEU 35 - QD1 ILE 48 5.21 +/- 0.65 1.249% * 0.0954% (0.67 1.00 0.02 0.02) = 0.001% Distance limit 2.62 A violated in 0 structures by 0.06 A, kept. Peak 57 (1.19, 0.64, 52.22 ppm): 7 chemical-shift based assignments, quality = 0.682, support = 5.61, residual support = 227.3: O HG13 ILE 48 - QD1 ILE 48 2.15 +/- 0.01 91.496% * 95.2176% (0.69 10.0 5.64 228.30) = 99.563% kept QG2 THR 10 - QD1 ILE 48 4.78 +/- 1.23 8.475% * 4.5069% (0.49 1.0 1.31 0.27) = 0.436% QG2 THR 42 - QD1 ILE 48 9.22 +/- 0.77 0.017% * 0.0921% (0.66 1.0 0.02 0.02) = 0.000% HB3 LEU 57 - QD1 ILE 48 9.99 +/- 0.83 0.010% * 0.0428% (0.31 1.0 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD1 ILE 48 13.17 +/- 0.97 0.002% * 0.0238% (0.17 1.0 0.02 0.02) = 0.000% QG2 THR 111 - QD1 ILE 48 33.41 +/- 7.59 0.000% * 0.0265% (0.19 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - QD1 ILE 48 50.17 +/- 9.45 0.000% * 0.0903% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 59 (2.15, 0.64, 52.22 ppm): 4 chemical-shift based assignments, quality = 0.525, support = 5.64, residual support = 228.3: O T HB ILE 48 - QD1 ILE 48 3.10 +/- 0.18 99.345% * 99.8852% (0.52 10.0 10.00 5.64 228.30) = 100.000% kept HB2 GLU- 36 - QD1 ILE 48 7.44 +/- 0.73 0.634% * 0.0688% (0.36 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD1 ILE 48 15.40 +/- 2.95 0.014% * 0.0259% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD1 ILE 48 18.52 +/- 4.07 0.006% * 0.0202% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 60 (1.30, 0.64, 52.22 ppm): 12 chemical-shift based assignments, quality = 0.678, support = 5.59, residual support = 225.9: O HG12 ILE 48 - QD1 ILE 48 2.15 +/- 0.01 88.955% * 72.2107% (0.68 10.0 1.00 5.64 228.30) = 98.959% kept T HB3 LEU 31 - QD1 ILE 48 5.94 +/- 1.71 2.041% * 25.0408% (0.52 1.0 10.00 0.90 0.02) = 0.787% kept QG2 THR 10 - QD1 ILE 48 4.78 +/- 1.23 8.454% * 1.9453% (0.28 1.0 1.00 1.31 0.27) = 0.253% HG13 ILE 79 - QD1 ILE 48 5.75 +/- 0.78 0.471% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - QD1 ILE 48 12.84 +/- 2.76 0.026% * 0.0727% (0.69 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 21 - QD1 ILE 48 12.73 +/- 0.99 0.002% * 0.5290% (0.50 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 ILE 48 9.36 +/- 0.91 0.015% * 0.0257% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD1 ILE 48 9.11 +/- 1.29 0.023% * 0.0144% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - QD1 ILE 48 11.47 +/- 1.03 0.005% * 0.0653% (0.62 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD1 ILE 48 10.74 +/- 0.73 0.007% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 ILE 48 16.61 +/- 3.50 0.001% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD1 ILE 48 42.78 +/- 8.33 0.000% * 0.0249% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 61 (0.71, 0.71, 53.84 ppm): 1 diagonal assignment: * QD1 ILE 79 - QD1 ILE 79 (1.00) kept Peak 62 (0.85, 0.85, 53.84 ppm): 1 diagonal assignment: * QD1 ILE 9 - QD1 ILE 9 (1.00) kept Peak 64 (1.44, 0.85, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.75, residual support = 116.8: O T HG13 ILE 9 - QD1 ILE 9 2.15 +/- 0.01 99.489% * 97.6790% (0.99 10.0 10.00 4.75 116.83) = 99.998% kept T HG12 ILE 79 - QD1 ILE 9 6.13 +/- 0.90 0.396% * 0.2740% (0.28 1.0 10.00 0.02 0.02) = 0.001% T HG2 ARG+ 78 - QD1 ILE 9 7.70 +/- 1.10 0.081% * 0.9323% (0.95 1.0 10.00 0.02 0.02) = 0.001% T HB3 LYS+ 58 - QD1 ILE 9 11.62 +/- 1.05 0.005% * 0.9844% (1.00 1.0 10.00 0.02 0.02) = 0.000% QB ALA 13 - QD1 ILE 9 8.87 +/- 0.62 0.023% * 0.0558% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - QD1 ILE 9 12.87 +/- 1.57 0.003% * 0.0442% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 9 13.66 +/- 1.26 0.002% * 0.0304% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 65 (1.50, 0.85, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.55, residual support = 116.8: O HG12 ILE 9 - QD1 ILE 9 2.15 +/- 0.01 99.800% * 97.9105% (0.99 10.0 1.00 4.55 116.83) = 100.000% kept T HB3 ARG+ 47 - QD1 ILE 9 11.04 +/- 1.28 0.008% * 0.9683% (0.98 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 ILE 9 11.62 +/- 1.05 0.005% * 0.8676% (0.88 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - QD1 ILE 9 7.09 +/- 0.53 0.086% * 0.0406% (0.41 1.0 1.00 0.02 1.31) = 0.000% QD LYS+ 21 - QD1 ILE 9 7.54 +/- 0.73 0.065% * 0.0406% (0.41 1.0 1.00 0.02 1.31) = 0.000% QD LYS+ 32 - QD1 ILE 9 8.81 +/- 0.63 0.023% * 0.0639% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - QD1 ILE 9 9.63 +/- 0.61 0.014% * 0.0912% (0.92 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - QD1 ILE 9 51.05 +/-10.13 0.000% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 66 (2.00, 0.85, 53.84 ppm): 13 chemical-shift based assignments, quality = 0.89, support = 5.34, residual support = 109.4: O T HB ILE 9 - QD1 ILE 9 2.80 +/- 0.29 51.622% * 83.3690% (0.97 10.0 10.00 5.58 116.83) = 90.568% kept T QB MET 18 - QD1 ILE 9 3.33 +/- 0.77 29.346% * 15.1290% (0.18 1.0 10.00 3.15 37.98) = 9.343% kept T HB ILE 79 - QD1 ILE 9 4.45 +/- 1.07 16.566% * 0.2402% (0.28 1.0 10.00 0.02 0.02) = 0.084% HB2 GLU- 19 - QD1 ILE 9 5.46 +/- 0.69 1.504% * 0.0847% (0.98 1.0 1.00 0.02 0.02) = 0.003% T HB3 MET 26 - QD1 ILE 9 8.82 +/- 0.82 0.074% * 0.7974% (0.92 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - QD1 ILE 9 6.35 +/- 0.82 0.501% * 0.0749% (0.87 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 17 - QD1 ILE 9 7.31 +/- 0.89 0.218% * 0.0420% (0.49 1.0 1.00 0.02 0.20) = 0.000% HG3 MET 46 - QD1 ILE 9 8.54 +/- 1.12 0.111% * 0.0692% (0.80 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QD1 ILE 9 12.28 +/- 2.01 0.013% * 0.0524% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - QD1 ILE 9 9.72 +/- 0.65 0.032% * 0.0117% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QD1 ILE 9 17.05 +/- 4.31 0.013% * 0.0240% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QD1 ILE 9 20.96 +/- 5.33 0.001% * 0.0862% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QD1 ILE 9 46.95 +/- 9.84 0.000% * 0.0192% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 67 (0.83, 0.71, 53.84 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 6.41, residual support = 267.5: T QG2 ILE 79 - QD1 ILE 79 1.87 +/- 0.12 97.051% * 98.6355% (0.98 10.00 6.41 267.50) = 99.993% kept T QG2 ILE 9 - QD1 ILE 79 6.60 +/- 1.71 0.681% * 0.7690% (0.76 10.00 0.02 0.02) = 0.005% QD2 LEU 61 - QD1 ILE 79 5.91 +/- 1.27 0.970% * 0.0414% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - QD1 ILE 79 5.75 +/- 1.22 0.447% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - QD1 ILE 79 4.88 +/- 0.95 0.702% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 79 6.44 +/- 0.92 0.080% * 0.1004% (1.00 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD1 ILE 79 7.35 +/- 1.03 0.051% * 0.0690% (0.69 1.00 0.02 0.12) = 0.000% QG2 VAL 84 - QD1 ILE 79 9.24 +/- 0.78 0.008% * 0.0971% (0.97 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 ILE 79 10.07 +/- 0.84 0.004% * 0.0806% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 ILE 79 10.71 +/- 0.82 0.003% * 0.0731% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - QD1 ILE 79 11.54 +/- 1.29 0.002% * 0.0311% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.28, 0.71, 53.84 ppm): 11 chemical-shift based assignments, quality = 0.982, support = 5.99, residual support = 254.5: O T HG13 ILE 79 - QD1 ILE 79 2.14 +/- 0.01 87.314% * 60.5215% (1.00 10.0 10.00 6.15 267.50) = 94.979% kept T HG LEU 50 - QD1 ILE 79 3.75 +/- 0.87 7.131% * 39.1516% (0.65 1.0 10.00 3.00 9.28) = 5.018% kept HG LEU 31 - QD1 ILE 79 4.73 +/- 1.14 3.034% * 0.0271% (0.45 1.0 1.00 0.02 0.37) = 0.001% HG12 ILE 48 - QD1 ILE 79 4.88 +/- 0.81 1.334% * 0.0206% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 79 6.27 +/- 1.28 0.407% * 0.0506% (0.84 1.0 1.00 0.02 0.37) = 0.000% HB3 LYS+ 58 - QD1 ILE 79 5.53 +/- 1.12 0.640% * 0.0159% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD1 ILE 79 7.35 +/- 1.03 0.124% * 0.0279% (0.46 1.0 1.00 0.02 0.12) = 0.000% QG LYS+ 21 - QD1 ILE 79 9.52 +/- 0.88 0.014% * 0.0416% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 ILE 79 18.43 +/- 4.02 0.001% * 0.0605% (1.00 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - QD1 ILE 79 15.69 +/- 2.59 0.001% * 0.0227% (0.38 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD1 ILE 79 44.33 +/- 8.80 0.000% * 0.0600% (0.99 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 69 (1.47, 0.71, 53.84 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 267.5: O T HG12 ILE 79 - QD1 ILE 79 2.15 +/- 0.01 98.866% * 99.0393% (1.00 10.0 10.00 6.28 267.50) = 99.998% kept T HG13 ILE 9 - QD1 ILE 79 7.84 +/- 1.46 0.275% * 0.3378% (0.34 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD1 ILE 79 5.53 +/- 1.12 0.712% * 0.0974% (0.98 1.0 1.00 0.02 0.02) = 0.001% T HG2 ARG+ 78 - QD1 ILE 79 6.92 +/- 0.89 0.135% * 0.4440% (0.45 1.0 10.00 0.02 73.71) = 0.001% HB2 LYS+ 21 - QD1 ILE 79 11.07 +/- 0.88 0.006% * 0.0641% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - QD1 ILE 79 10.89 +/- 0.91 0.007% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 70 (2.02, 0.71, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 6.31, residual support = 267.5: O T HB ILE 79 - QD1 ILE 79 3.04 +/- 0.25 93.175% * 98.7182% (0.99 10.0 10.00 6.31 267.50) = 99.993% kept HG3 GLU- 60 - QD1 ILE 79 6.81 +/- 1.65 3.736% * 0.0893% (0.90 1.0 1.00 0.02 0.02) = 0.004% T HB ILE 9 - QD1 ILE 79 8.27 +/- 1.31 0.332% * 0.4848% (0.49 1.0 10.00 0.02 0.02) = 0.002% HG3 GLN 49 - QD1 ILE 79 6.33 +/- 0.69 1.711% * 0.0524% (0.53 1.0 1.00 0.02 4.69) = 0.001% HG3 MET 46 - QD1 ILE 79 8.51 +/- 1.36 0.320% * 0.0723% (0.73 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - QD1 ILE 79 9.19 +/- 0.64 0.128% * 0.0919% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD1 ILE 79 9.20 +/- 1.05 0.142% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - QD1 ILE 79 8.12 +/- 1.31 0.348% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - QD1 ILE 79 10.03 +/- 0.88 0.082% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QD1 ILE 79 17.77 +/- 3.79 0.011% * 0.0987% (0.99 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QD1 ILE 79 16.37 +/- 2.62 0.006% * 0.0723% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QD1 ILE 79 18.03 +/- 3.47 0.005% * 0.0798% (0.80 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QD1 ILE 79 22.23 +/- 4.65 0.002% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QD1 ILE 79 48.36 +/- 9.88 0.000% * 0.0961% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 71 (5.53, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.62, residual support = 116.8: T HA ILE 9 - QD1 ILE 9 2.15 +/- 0.56 100.000% *100.0000% (0.92 10.00 5.62 116.83) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 72 (2.16, 2.16, 38.31 ppm): 1 diagonal assignment: * HB ILE 48 - HB ILE 48 (0.63) kept Peak 73 (0.65, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 5.64, residual support = 228.3: O T QD1 ILE 48 - HB ILE 48 3.10 +/- 0.18 88.667% * 99.5767% (0.61 10.0 10.00 5.64 228.30) = 99.990% kept QD1 LEU 31 - HB ILE 48 5.04 +/- 0.92 8.763% * 0.0895% (0.54 1.0 1.00 0.02 0.02) = 0.009% QG2 THR 10 - HB ILE 48 7.81 +/- 1.57 2.525% * 0.0222% (0.14 1.0 1.00 0.02 0.27) = 0.001% T QB ALA 24 - HB ILE 48 11.86 +/- 0.79 0.032% * 0.2573% (0.16 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 4 - HB ILE 48 13.58 +/- 0.55 0.014% * 0.0543% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.75, 2.16, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.592, support = 5.53, residual support = 222.4: O T QG2 ILE 48 - HB ILE 48 2.11 +/- 0.02 81.706% * 87.5467% (0.59 10.0 10.00 5.61 228.30) = 96.995% kept QD1 LEU 61 - HB ILE 48 3.69 +/- 1.59 17.970% * 12.3300% (0.54 1.0 1.00 3.07 30.62) = 3.004% kept QG2 THR 10 - HB ILE 48 7.81 +/- 1.57 0.297% * 0.0403% (0.27 1.0 1.00 0.02 0.27) = 0.000% QD2 LEU 35 - HB ILE 48 8.57 +/- 0.95 0.027% * 0.0830% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 75 (1.20, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.545, support = 5.0, residual support = 228.3: O T HG13 ILE 48 - HB ILE 48 2.54 +/- 0.22 97.913% * 99.7467% (0.54 10.0 10.00 5.00 228.30) = 99.998% kept QG2 THR 10 - HB ILE 48 7.81 +/- 1.57 2.048% * 0.0798% (0.44 1.0 1.00 0.02 0.27) = 0.002% HB3 LEU 57 - HB ILE 48 10.22 +/- 1.18 0.032% * 0.0201% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HB ILE 48 12.74 +/- 0.92 0.008% * 0.0790% (0.43 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HB ILE 48 60.62 +/-11.45 0.000% * 0.0744% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 76 (1.29, 2.16, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.48, support = 5.0, residual support = 228.3: O T HG12 ILE 48 - HB ILE 48 2.41 +/- 0.15 98.851% * 99.1741% (0.48 10.0 10.00 5.00 228.30) = 99.999% kept QG2 THR 10 - HB ILE 48 7.81 +/- 1.57 0.732% * 0.0559% (0.27 1.0 1.00 0.02 0.27) = 0.000% HG13 ILE 79 - HB ILE 48 7.54 +/- 0.94 0.192% * 0.0992% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 48 8.38 +/- 1.36 0.143% * 0.1286% (0.62 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 48 15.78 +/- 4.29 0.017% * 0.1039% (0.50 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - HB ILE 48 9.20 +/- 0.46 0.036% * 0.0324% (0.16 1.0 1.00 0.02 2.43) = 0.000% HB3 LYS+ 58 - HB ILE 48 9.90 +/- 0.94 0.025% * 0.0403% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 48 15.26 +/- 0.70 0.002% * 0.1286% (0.62 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 48 20.66 +/- 4.43 0.001% * 0.0992% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB ILE 48 17.26 +/- 0.76 0.001% * 0.0487% (0.24 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 48 51.74 +/-10.12 0.000% * 0.0891% (0.43 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 77 (2.02, 2.02, 39.28 ppm): 2 diagonal assignments: * HB ILE 79 - HB ILE 79 (0.94) kept HB ILE 9 - HB ILE 9 (0.23) kept Peak 78 (1.46, 2.02, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.92, support = 6.24, residual support = 255.7: O T HG12 ILE 79 - HB ILE 79 2.51 +/- 0.25 63.827% * 84.9989% (0.99 10.0 10.00 6.38 267.50) = 92.163% kept O T HG13 ILE 9 - HB ILE 9 2.81 +/- 0.23 34.080% * 13.5143% (0.16 10.0 10.00 4.58 116.83) = 7.824% kept T HG13 ILE 9 - HB ILE 79 6.77 +/- 1.36 1.751% * 0.3526% (0.41 1.0 10.00 0.02 0.02) = 0.010% T HG2 ARG+ 78 - HB ILE 79 6.61 +/- 0.71 0.226% * 0.4512% (0.52 1.0 10.00 0.02 73.71) = 0.002% T HG12 ILE 79 - HB ILE 9 9.24 +/- 1.05 0.033% * 0.3258% (0.38 1.0 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 78 - HB ILE 9 9.86 +/- 1.46 0.024% * 0.1729% (0.20 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 79 8.78 +/- 0.86 0.039% * 0.0846% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB ILE 79 11.08 +/- 0.60 0.009% * 0.0486% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB ILE 9 10.94 +/- 0.61 0.010% * 0.0186% (0.22 1.0 1.00 0.02 1.31) = 0.000% HB3 LYS+ 58 - HB ILE 9 15.21 +/- 1.15 0.001% * 0.0324% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 79 (1.27, 2.02, 39.28 ppm): 24 chemical-shift based assignments, quality = 0.957, support = 6.27, residual support = 266.9: O T HG13 ILE 79 - HB ILE 79 2.48 +/- 0.18 96.431% * 72.3640% (0.96 10.0 10.00 6.28 267.50) = 99.793% kept T QG2 THR 10 - HB ILE 9 5.79 +/- 0.73 0.930% * 13.5440% (0.18 1.0 10.00 5.80 62.77) = 0.180% T QG2 THR 10 - HB ILE 79 7.75 +/- 0.95 0.134% * 13.2472% (0.47 1.0 10.00 0.75 0.12) = 0.025% HG LEU 50 - HB ILE 79 6.17 +/- 0.74 1.073% * 0.0600% (0.80 1.0 1.00 0.02 9.28) = 0.001% HG LEU 31 - HB ILE 79 6.16 +/- 0.81 0.611% * 0.0455% (0.60 1.0 1.00 0.02 0.37) = 0.000% T HG13 ILE 79 - HB ILE 9 9.36 +/- 1.17 0.044% * 0.2774% (0.37 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 79 7.92 +/- 0.88 0.161% * 0.0515% (0.68 1.0 1.00 0.02 0.37) = 0.000% HG12 ILE 48 - HB ILE 79 7.21 +/- 0.96 0.269% * 0.0167% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 79 8.78 +/- 0.86 0.074% * 0.0185% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 79 9.70 +/- 0.78 0.034% * 0.0395% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 9 9.40 +/- 1.63 0.075% * 0.0174% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 9 10.30 +/- 1.58 0.032% * 0.0197% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - HB ILE 9 10.26 +/- 2.13 0.075% * 0.0064% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 9 10.46 +/- 0.54 0.020% * 0.0151% (0.20 1.0 1.00 0.02 1.31) = 0.000% QG LYS+ 99 - HB ILE 79 21.56 +/- 5.21 0.003% * 0.0724% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 79 11.46 +/- 1.42 0.015% * 0.0131% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - HB ILE 9 12.82 +/- 1.04 0.006% * 0.0230% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 9 20.49 +/- 5.42 0.001% * 0.0277% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 9 15.55 +/- 2.62 0.004% * 0.0050% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 9 18.13 +/- 3.91 0.003% * 0.0072% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 79 19.03 +/- 2.99 0.001% * 0.0187% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 9 15.21 +/- 1.15 0.002% * 0.0071% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 79 52.71 +/-10.72 0.000% * 0.0743% (0.99 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 9 50.94 +/-10.92 0.000% * 0.0285% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.84, 2.02, 39.28 ppm): 24 chemical-shift based assignments, quality = 0.78, support = 6.16, residual support = 220.0: O T QG2 ILE 79 - HB ILE 79 2.12 +/- 0.01 39.916% * 43.8093% (0.97 10.0 10.00 6.70 267.50) = 68.676% kept O T QG2 ILE 9 - HB ILE 9 2.11 +/- 0.02 40.497% * 16.2063% (0.36 10.0 10.00 4.92 116.83) = 25.775% kept O T QD1 ILE 9 - HB ILE 9 2.80 +/- 0.29 9.110% * 14.8609% (0.33 10.0 10.00 5.58 116.83) = 5.317% kept T QG2 ILE 9 - HB ILE 79 5.94 +/- 1.85 4.856% * 0.4228% (0.94 1.0 10.00 0.02 0.02) = 0.081% T QD1 ILE 9 - HB ILE 79 4.45 +/- 1.07 4.818% * 0.3877% (0.86 1.0 10.00 0.02 0.02) = 0.073% T QG2 THR 10 - HB ILE 9 5.79 +/- 0.73 0.141% * 12.0381% (0.27 1.0 10.00 5.80 62.77) = 0.067% T QG2 THR 10 - HB ILE 79 7.75 +/- 0.95 0.023% * 11.7743% (0.70 1.0 10.00 0.75 0.12) = 0.011% T QG2 ILE 79 - HB ILE 9 5.98 +/- 1.12 0.158% * 0.1679% (0.37 1.0 10.00 0.02 0.02) = 0.001% QD1 LEU 68 - HB ILE 79 5.97 +/- 0.90 0.127% * 0.0271% (0.60 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB ILE 9 6.57 +/- 1.07 0.182% * 0.0165% (0.37 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB ILE 79 5.87 +/- 0.65 0.118% * 0.0111% (0.25 1.0 1.00 0.02 9.28) = 0.000% QD2 LEU 37 - HB ILE 9 7.97 +/- 1.04 0.018% * 0.0090% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 79 10.50 +/- 1.06 0.004% * 0.0401% (0.89 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 79 9.25 +/- 1.35 0.013% * 0.0100% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB ILE 79 10.64 +/- 0.95 0.003% * 0.0431% (0.96 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 79 11.66 +/- 0.94 0.002% * 0.0443% (0.99 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB ILE 9 9.44 +/- 1.24 0.007% * 0.0104% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 79 13.41 +/- 0.92 0.001% * 0.0413% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 9 11.82 +/- 1.26 0.002% * 0.0170% (0.38 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 79 12.21 +/- 1.14 0.001% * 0.0235% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 9 13.33 +/- 1.23 0.001% * 0.0158% (0.35 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 9 12.74 +/- 2.17 0.002% * 0.0038% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB ILE 9 11.60 +/- 0.90 0.002% * 0.0043% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 9 16.02 +/- 2.05 0.000% * 0.0154% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 82 (0.71, 2.02, 39.28 ppm): 16 chemical-shift based assignments, quality = 0.899, support = 6.13, residual support = 259.2: O T QD1 ILE 79 - HB ILE 79 3.04 +/- 0.25 50.354% * 72.9428% (0.92 10.0 10.00 6.31 267.50) = 96.877% kept T QD2 LEU 35 - HB ILE 9 3.65 +/- 0.71 23.685% * 2.4210% (0.10 1.0 10.00 0.64 1.23) = 1.512% kept QG2 VAL 73 - HB ILE 79 4.07 +/- 0.78 14.604% * 2.6575% (0.89 1.0 1.00 0.75 3.41) = 1.024% kept T QG2 THR 10 - HB ILE 9 5.79 +/- 0.73 1.750% * 10.7165% (0.13 1.0 10.00 5.80 62.77) = 0.495% T QG2 THR 10 - HB ILE 79 7.75 +/- 0.95 0.264% * 10.4817% (0.35 1.0 10.00 0.75 0.12) = 0.073% T QD2 LEU 35 - HB ILE 79 5.68 +/- 1.00 2.957% * 0.1970% (0.25 1.0 10.00 0.02 0.02) = 0.015% QG2 ILE 48 - HB ILE 79 4.66 +/- 0.59 5.732% * 0.0156% (0.20 1.0 1.00 0.02 0.02) = 0.002% T QD1 ILE 79 - HB ILE 9 8.27 +/- 1.31 0.171% * 0.2796% (0.35 1.0 10.00 0.02 0.02) = 0.001% QD1 LEU 57 - HB ILE 79 9.75 +/- 0.78 0.064% * 0.0729% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HB ILE 79 9.69 +/- 0.43 0.057% * 0.0385% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB ILE 9 9.38 +/- 1.22 0.073% * 0.0272% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB ILE 79 11.42 +/- 0.50 0.020% * 0.0729% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 9 8.70 +/- 1.61 0.188% * 0.0060% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HB ILE 9 10.11 +/- 1.29 0.057% * 0.0147% (0.19 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HB ILE 9 13.79 +/- 2.02 0.016% * 0.0280% (0.35 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB ILE 9 13.28 +/- 0.65 0.008% * 0.0280% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 83 (2.01, 2.01, 39.28 ppm): 2 diagonal assignments: * HB ILE 9 - HB ILE 9 (0.89) kept HB ILE 79 - HB ILE 79 (0.28) kept Peak 84 (1.28, 1.28, 27.95 ppm): 1 diagonal assignment: * HG13 ILE 79 - HG13 ILE 79 (0.96) kept Peak 85 (1.47, 1.28, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.959, support = 6.09, residual support = 267.5: O HG12 ILE 79 - HG13 ILE 79 1.75 +/- 0.00 99.912% * 99.1980% (0.96 10.0 1.00 6.09 267.50) = 100.000% kept HB3 LYS+ 58 - HG13 ILE 79 7.07 +/- 1.18 0.038% * 0.0979% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HG13 ILE 79 6.94 +/- 0.84 0.034% * 0.0484% (0.47 1.0 1.00 0.02 73.71) = 0.000% T HB2 LYS+ 21 - HG13 ILE 79 11.86 +/- 0.83 0.001% * 0.6030% (0.58 1.0 10.00 0.02 0.02) = 0.000% HG13 ILE 9 - HG13 ILE 79 8.92 +/- 1.40 0.015% * 0.0373% (0.36 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HG13 ILE 79 13.94 +/- 1.06 0.000% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 86 (2.03, 1.28, 27.95 ppm): 13 chemical-shift based assignments, quality = 0.953, support = 6.28, residual support = 267.5: O T HB ILE 79 - HG13 ILE 79 2.48 +/- 0.18 99.736% * 98.8933% (0.95 10.0 10.00 6.28 267.50) = 100.000% kept T HB ILE 9 - HG13 ILE 79 9.36 +/- 1.17 0.046% * 0.3403% (0.33 1.0 10.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 79 8.72 +/- 0.75 0.082% * 0.0685% (0.66 1.0 1.00 0.02 4.69) = 0.000% HG3 GLU- 60 - HG13 ILE 79 10.09 +/- 1.74 0.049% * 0.0763% (0.73 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG13 ILE 79 10.16 +/- 0.67 0.023% * 0.0989% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 79 11.38 +/- 1.43 0.023% * 0.0565% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 79 11.30 +/- 0.80 0.013% * 0.0486% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG13 ILE 79 10.20 +/- 1.12 0.026% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 79 21.81 +/- 4.95 0.001% * 0.0989% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 79 20.37 +/- 3.16 0.001% * 0.0865% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 79 22.46 +/- 4.21 0.000% * 0.0921% (0.89 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 79 26.95 +/- 6.34 0.000% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 79 58.45 +/-12.41 0.000% * 0.0998% (0.96 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 87 (0.83, 1.28, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.942, support = 6.56, residual support = 267.4: O T QG2 ILE 79 - HG13 ILE 79 3.07 +/- 0.26 88.514% * 97.9380% (0.94 10.0 10.00 6.56 267.50) = 99.955% kept T QG2 ILE 9 - HG13 ILE 79 7.78 +/- 1.80 2.833% * 0.7636% (0.73 1.0 10.00 0.02 0.02) = 0.025% T QD1 LEU 68 - HG13 ILE 79 5.67 +/- 0.90 3.146% * 0.3750% (0.36 1.0 10.00 0.02 0.02) = 0.014% QD1 ILE 9 - HG13 ILE 79 6.19 +/- 1.13 4.508% * 0.0646% (0.62 1.0 1.00 0.02 0.02) = 0.003% T QD2 LEU 61 - HG13 ILE 79 8.71 +/- 1.53 0.588% * 0.4108% (0.40 1.0 10.00 0.02 0.02) = 0.003% HG LEU 71 - HG13 ILE 79 9.16 +/- 1.21 0.176% * 0.0997% (0.96 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 79 9.21 +/- 1.04 0.160% * 0.0685% (0.66 1.0 1.00 0.02 0.12) = 0.000% QG2 VAL 84 - HG13 ILE 79 12.37 +/- 1.08 0.025% * 0.0964% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG13 ILE 79 12.33 +/- 0.86 0.025% * 0.0800% (0.77 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG13 ILE 79 14.13 +/- 1.03 0.011% * 0.0726% (0.70 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG13 ILE 79 13.78 +/- 1.21 0.013% * 0.0308% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.14 A, kept. Peak 88 (0.71, 1.28, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.904, support = 5.09, residual support = 206.3: O T QD1 ILE 79 - HG13 ILE 79 2.14 +/- 0.01 70.343% * 56.0195% (0.91 10.0 10.00 6.15 267.50) = 76.831% kept T QG2 VAL 73 - HG13 ILE 79 2.78 +/- 0.68 27.188% * 43.6996% (0.89 1.0 10.00 1.60 3.41) = 23.164% kept T QG2 ILE 48 - HG13 ILE 79 4.51 +/- 0.85 2.358% * 0.1037% (0.17 1.0 10.00 0.02 0.02) = 0.005% QD1 LEU 57 - HG13 ILE 79 9.05 +/- 0.91 0.017% * 0.0560% (0.91 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HG13 ILE 79 7.30 +/- 0.95 0.067% * 0.0132% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 79 9.21 +/- 1.04 0.018% * 0.0208% (0.34 1.0 1.00 0.02 0.12) = 0.000% QG2 VAL 4 - HG13 ILE 79 11.22 +/- 0.69 0.003% * 0.0560% (0.91 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG13 ILE 79 10.52 +/- 0.82 0.006% * 0.0312% (0.51 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 89 (5.53, 5.53, 58.37 ppm): 1 diagonal assignment: * HA ILE 9 - HA ILE 9 (0.79) kept Peak 90 (2.00, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.791, support = 6.13, residual support = 116.8: O T HB ILE 9 - HA ILE 9 2.91 +/- 0.14 86.926% * 98.9132% (0.79 10.0 10.00 6.13 116.83) = 99.970% kept T HB ILE 79 - HA ILE 9 4.98 +/- 0.82 5.780% * 0.4066% (0.33 1.0 10.00 0.02 0.02) = 0.027% QB MET 18 - HA ILE 9 4.69 +/- 0.48 6.174% * 0.0275% (0.22 1.0 1.00 0.02 37.98) = 0.002% HB3 LYS+ 34 - HA ILE 9 8.52 +/- 1.24 0.214% * 0.0955% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA ILE 9 8.27 +/- 1.01 0.223% * 0.0913% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA ILE 9 8.43 +/- 0.72 0.182% * 0.0887% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA ILE 9 8.25 +/- 1.72 0.449% * 0.0337% (0.27 1.0 1.00 0.02 0.20) = 0.000% HB3 MET 26 - HA ILE 9 11.55 +/- 0.62 0.025% * 0.0792% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ILE 9 13.13 +/- 2.37 0.017% * 0.0756% (0.60 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA ILE 9 19.81 +/- 4.70 0.006% * 0.0407% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA ILE 9 24.70 +/- 5.98 0.001% * 0.0970% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ILE 9 20.29 +/- 4.17 0.004% * 0.0173% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 9 55.93 +/-11.72 0.000% * 0.0337% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.49, 5.53, 58.37 ppm): 7 chemical-shift based assignments, quality = 0.543, support = 5.3, residual support = 116.8: O T HG12 ILE 9 - HA ILE 9 3.67 +/- 0.21 95.623% * 99.0046% (0.54 10.0 10.00 5.30 116.83) = 99.983% kept T HG12 ILE 79 - HA ILE 9 7.01 +/- 0.73 3.470% * 0.4449% (0.24 1.0 10.00 0.02 0.02) = 0.016% HB3 ARG+ 47 - HA ILE 9 10.89 +/- 1.31 0.223% * 0.1250% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA ILE 9 11.23 +/- 0.99 0.131% * 0.1363% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ILE 9 11.11 +/- 0.51 0.131% * 0.1204% (0.66 1.0 1.00 0.02 1.31) = 0.000% QD LYS+ 32 - HA ILE 9 9.57 +/- 0.76 0.356% * 0.0359% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ILE 9 13.03 +/- 1.09 0.065% * 0.1328% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.04 A, kept. Peak 93 (0.84, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.744, support = 5.36, residual support = 116.1: T QD1 ILE 9 - HA ILE 9 2.15 +/- 0.56 69.439% * 42.3982% (0.73 1.0 10.00 5.62 116.83) = 69.818% kept O T QG2 ILE 9 - HA ILE 9 2.50 +/- 0.25 27.660% * 45.0200% (0.78 10.0 10.00 4.86 116.83) = 29.530% kept T QG2 ILE 79 - HA ILE 9 4.01 +/- 0.68 2.235% * 12.2880% (0.75 1.0 10.00 0.57 0.02) = 0.651% kept QG2 THR 10 - HA ILE 9 5.12 +/- 0.61 0.476% * 0.0325% (0.56 1.0 1.00 0.02 62.77) = 0.000% QG2 VAL 39 - HA ILE 9 7.28 +/- 1.24 0.062% * 0.0455% (0.78 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA ILE 9 8.19 +/- 0.72 0.018% * 0.0315% (0.54 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HA ILE 9 6.33 +/- 0.33 0.076% * 0.0071% (0.12 1.0 1.00 0.02 0.91) = 0.000% QD2 LEU 37 - HA ILE 9 9.03 +/- 1.44 0.011% * 0.0279% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HA ILE 9 10.79 +/- 0.74 0.004% * 0.0443% (0.76 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA ILE 9 9.80 +/- 0.68 0.006% * 0.0142% (0.24 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HA ILE 9 10.96 +/- 1.77 0.010% * 0.0080% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA ILE 9 12.43 +/- 0.78 0.002% * 0.0443% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 9 13.91 +/- 1.23 0.001% * 0.0384% (0.66 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 94 (1.45, 5.53, 58.37 ppm): 7 chemical-shift based assignments, quality = 0.789, support = 5.4, residual support = 116.8: O T HG13 ILE 9 - HA ILE 9 3.11 +/- 0.55 96.331% * 98.4532% (0.79 10.0 10.00 5.40 116.83) = 99.978% kept T HG2 ARG+ 78 - HA ILE 9 8.56 +/- 1.54 1.409% * 0.9780% (0.78 1.0 10.00 0.02 0.02) = 0.015% T HG12 ILE 79 - HA ILE 9 7.01 +/- 0.73 1.946% * 0.3703% (0.30 1.0 10.00 0.02 0.02) = 0.008% QB ALA 13 - HA ILE 9 9.04 +/- 0.46 0.239% * 0.0442% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ILE 9 13.03 +/- 1.09 0.040% * 0.0987% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ILE 9 14.53 +/- 1.50 0.024% * 0.0337% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ILE 9 16.29 +/- 1.56 0.011% * 0.0220% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.03 A, kept. Peak 95 (4.85, 4.85, 58.69 ppm): 1 diagonal assignment: * HA ILE 79 - HA ILE 79 (0.99) kept Peak 96 (2.02, 4.85, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 6.65, residual support = 267.5: O T HB ILE 79 - HA ILE 79 2.98 +/- 0.07 97.726% * 98.7674% (0.98 10.0 10.00 6.65 267.50) = 99.998% kept T HB ILE 9 - HA ILE 79 9.01 +/- 1.14 0.221% * 0.4438% (0.44 1.0 10.00 0.02 0.02) = 0.001% HG3 GLN 49 - HA ILE 79 6.28 +/- 0.65 1.505% * 0.0560% (0.56 1.0 1.00 0.02 4.69) = 0.001% HG3 GLU- 60 - HA ILE 79 9.25 +/- 1.94 0.300% * 0.0859% (0.86 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA ILE 79 9.95 +/- 0.61 0.078% * 0.0936% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA ILE 79 10.18 +/- 0.99 0.071% * 0.0680% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ILE 79 12.54 +/- 0.66 0.018% * 0.0600% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA ILE 79 10.95 +/- 1.03 0.044% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA ILE 79 21.44 +/- 5.04 0.007% * 0.0988% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA ILE 79 12.35 +/- 1.13 0.022% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ILE 79 21.76 +/- 4.29 0.003% * 0.0827% (0.82 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA ILE 79 19.79 +/- 3.00 0.002% * 0.0756% (0.75 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA ILE 79 26.72 +/- 6.25 0.001% * 0.0338% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 79 57.98 +/-12.65 0.000% * 0.0970% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.58 A, kept. Peak 97 (1.47, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.917, support = 6.49, residual support = 262.7: O T HG12 ILE 79 - HA ILE 79 3.15 +/- 0.64 89.619% * 77.0127% (0.93 10.0 10.00 6.52 267.50) = 97.507% kept T HG2 ARG+ 78 - HA ILE 79 5.60 +/- 1.07 7.787% * 22.6356% (0.27 1.0 10.00 5.35 73.71) = 2.490% kept HB3 LYS+ 58 - HA ILE 79 6.49 +/- 0.65 2.078% * 0.0793% (0.96 1.0 1.00 0.02 0.02) = 0.002% T HG13 ILE 9 - HA ILE 79 9.13 +/- 1.32 0.297% * 0.1611% (0.20 1.0 10.00 0.02 0.02) = 0.001% HB3 ARG+ 47 - HA ILE 79 9.59 +/- 0.71 0.183% * 0.0181% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ILE 79 13.78 +/- 0.58 0.019% * 0.0680% (0.82 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA ILE 79 14.41 +/- 1.01 0.017% * 0.0251% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.83, 4.85, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.885, support = 6.84, residual support = 267.5: O T QG2 ILE 79 - HA ILE 79 2.60 +/- 0.17 97.245% * 98.1001% (0.88 10.0 10.00 6.84 267.50) = 99.989% kept T QG2 ILE 9 - HA ILE 79 7.45 +/- 1.72 1.200% * 0.6635% (0.60 1.0 10.00 0.02 0.02) = 0.008% T QG2 THR 10 - HA ILE 79 7.84 +/- 1.11 0.198% * 0.7376% (0.67 1.0 10.00 0.02 0.12) = 0.002% QD1 ILE 9 - HA ILE 79 6.56 +/- 1.06 0.901% * 0.0532% (0.48 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 61 - HA ILE 79 8.16 +/- 1.07 0.162% * 0.0619% (0.56 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA ILE 79 7.80 +/- 0.79 0.210% * 0.0273% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 79 10.69 +/- 1.05 0.036% * 0.1072% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HA ILE 79 10.99 +/- 0.94 0.020% * 0.0949% (0.86 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA ILE 79 11.45 +/- 0.93 0.016% * 0.0708% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA ILE 79 12.85 +/- 0.77 0.008% * 0.0619% (0.56 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HA ILE 79 14.17 +/- 1.14 0.005% * 0.0216% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.27, 4.85, 58.69 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 6.41, residual support = 261.9: O T HG13 ILE 79 - HA ILE 79 2.92 +/- 0.44 87.161% * 83.4312% (0.88 10.0 10.00 6.47 267.50) = 97.817% kept HG LEU 50 - HA ILE 79 4.39 +/- 0.52 10.307% * 15.7171% (0.88 1.0 1.00 3.77 9.28) = 2.179% kept T QG2 THR 10 - HA ILE 79 7.84 +/- 1.11 0.626% * 0.4461% (0.47 1.0 10.00 0.02 0.12) = 0.004% HG LEU 31 - HA ILE 79 8.05 +/- 0.82 0.313% * 0.0676% (0.72 1.0 1.00 0.02 0.37) = 0.000% HB3 LYS+ 58 - HA ILE 79 6.49 +/- 0.65 0.904% * 0.0219% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - HA ILE 79 7.41 +/- 0.69 0.507% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 79 9.89 +/- 0.95 0.078% * 0.0527% (0.56 1.0 1.00 0.02 0.37) = 0.000% HB3 LEU 61 - HA ILE 79 10.51 +/- 1.10 0.065% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HA ILE 79 22.20 +/- 5.26 0.011% * 0.0834% (0.88 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HA ILE 79 12.00 +/- 0.72 0.023% * 0.0382% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HA ILE 79 18.52 +/- 3.06 0.004% * 0.0163% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA ILE 79 53.15 +/-11.21 0.000% * 0.0880% (0.93 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 102 (0.71, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 6.42, residual support = 267.5: T QD1 ILE 79 - HA ILE 79 2.50 +/- 0.66 91.046% * 99.2783% (0.98 10.00 6.42 267.50) = 99.989% kept QG2 VAL 73 - HA ILE 79 4.88 +/- 0.81 7.992% * 0.0982% (0.97 1.00 0.02 3.41) = 0.009% T QG2 THR 10 - HA ILE 79 7.84 +/- 1.11 0.412% * 0.3447% (0.34 10.00 0.02 0.12) = 0.002% QD1 LEU 57 - HA ILE 79 7.60 +/- 0.84 0.254% * 0.0993% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HA ILE 79 8.61 +/- 0.48 0.106% * 0.0648% (0.64 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HA ILE 79 7.75 +/- 0.87 0.181% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA ILE 79 13.37 +/- 0.45 0.009% * 0.0993% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 103 (4.95, 4.95, 58.05 ppm): 1 diagonal assignment: * HA ILE 48 - HA ILE 48 (0.97) kept Peak 104 (2.15, 4.95, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 5.44, residual support = 228.3: O T HB ILE 48 - HA ILE 48 2.96 +/- 0.16 99.952% * 99.6618% (0.81 10.0 10.00 5.44 228.30) = 100.000% kept HB2 GLU- 36 - HA ILE 48 10.96 +/- 0.53 0.042% * 0.0724% (0.59 1.0 1.00 0.02 0.02) = 0.000% T QG GLU- 101 - HA ILE 48 22.88 +/- 4.99 0.002% * 0.2361% (0.19 1.0 10.00 0.02 0.02) = 0.000% QG GLU- 98 - HA ILE 48 19.10 +/- 3.31 0.004% * 0.0298% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.29, 4.95, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.928, support = 5.42, residual support = 227.4: O T HG12 ILE 48 - HA ILE 48 3.47 +/- 0.29 83.735% * 94.2159% (0.93 10.0 10.00 5.44 228.30) = 99.589% kept QG2 THR 10 - HA ILE 48 5.79 +/- 1.32 12.509% * 2.5791% (0.40 1.0 1.00 1.28 0.27) = 0.407% HG13 ILE 79 - HA ILE 48 6.74 +/- 0.71 2.614% * 0.0475% (0.47 1.0 1.00 0.02 0.02) = 0.002% T QG LYS+ 92 - HA ILE 48 15.47 +/- 3.31 0.100% * 0.9569% (0.95 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 31 - HA ILE 48 9.01 +/- 1.64 0.779% * 0.0815% (0.81 1.0 1.00 0.02 0.02) = 0.001% T QG LYS+ 21 - HA ILE 48 14.63 +/- 0.65 0.017% * 0.9235% (0.91 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ILE 48 9.79 +/- 0.77 0.179% * 0.0336% (0.33 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 21 - HA ILE 48 16.49 +/- 0.60 0.008% * 0.6315% (0.62 1.0 10.00 0.02 0.02) = 0.000% T QG LYS+ 99 - HA ILE 48 20.56 +/- 4.25 0.005% * 0.4752% (0.47 1.0 10.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ILE 48 12.22 +/- 1.01 0.055% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA ILE 48 51.64 +/-10.47 0.000% * 0.0401% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 106 (0.65, 4.95, 58.05 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 6.33, residual support = 228.2: T QD1 ILE 48 - HA ILE 48 1.91 +/- 0.37 96.851% * 98.3993% (0.91 10.00 6.33 228.30) = 99.958% kept QG2 THR 10 - HA ILE 48 5.79 +/- 1.32 2.754% * 1.4260% (0.21 1.00 1.28 0.27) = 0.041% QD1 LEU 31 - HA ILE 48 5.41 +/- 0.94 0.392% * 0.0869% (0.81 1.00 0.02 0.02) = 0.000% QG1 VAL 4 - HA ILE 48 13.46 +/- 0.64 0.001% * 0.0589% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 24 - HA ILE 48 12.67 +/- 0.72 0.002% * 0.0289% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.18, 4.95, 58.05 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 5.41, residual support = 226.6: O T HG13 ILE 48 - HA ILE 48 3.27 +/- 0.29 89.519% * 92.6127% (0.70 10.0 10.00 5.44 228.30) = 99.245% kept QG2 THR 10 - HA ILE 48 5.79 +/- 1.32 10.276% * 6.1318% (0.72 1.0 1.00 1.28 0.27) = 0.754% kept HB3 LEU 57 - HA ILE 48 9.91 +/- 0.87 0.159% * 0.1106% (0.84 1.0 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HA ILE 48 15.64 +/- 1.04 0.009% * 0.8251% (0.62 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 42 - HA ILE 48 12.46 +/- 0.67 0.035% * 0.1144% (0.87 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HA ILE 48 40.50 +/- 9.59 0.002% * 0.0876% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA ILE 48 60.51 +/-11.85 0.000% * 0.1177% (0.89 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 4.95, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 6.16, residual support = 227.8: O T QG2 ILE 48 - HA ILE 48 2.52 +/- 0.16 90.330% * 97.1785% (0.96 10.0 10.00 6.17 228.30) = 99.783% kept QG2 THR 10 - HA ILE 48 5.79 +/- 1.32 7.127% * 2.6553% (0.41 1.0 1.00 1.28 0.27) = 0.215% QD1 LEU 61 - HA ILE 48 5.21 +/- 1.29 2.394% * 0.0707% (0.70 1.0 1.00 0.02 30.62) = 0.002% QD2 LEU 35 - HA ILE 48 7.48 +/- 0.58 0.149% * 0.0955% (0.95 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.74, 0.74, 59.99 ppm): 1 diagonal assignment: * QG2 ILE 48 - QG2 ILE 48 (1.00) kept Peak 111 (0.64, 0.74, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.723, support = 6.47, residual support = 226.8: T QD1 ILE 48 - QG2 ILE 48 2.43 +/- 0.32 76.789% * 82.5354% (0.73 10.00 6.50 228.30) = 99.349% kept T QG2 THR 10 - QG2 ILE 48 6.59 +/- 1.22 2.332% * 17.2455% (0.20 10.00 1.51 0.27) = 0.630% kept QD1 LEU 31 - QG2 ILE 48 3.38 +/- 0.88 20.814% * 0.0644% (0.57 1.00 0.02 0.02) = 0.021% QB ALA 24 - QG2 ILE 48 8.74 +/- 0.73 0.047% * 0.0598% (0.53 1.00 0.02 0.02) = 0.000% QG1 VAL 4 - QG2 ILE 48 10.09 +/- 0.56 0.018% * 0.0949% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.09 A, kept. Peak 112 (1.19, 0.74, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 5.58, residual support = 226.5: O HG13 ILE 48 - QG2 ILE 48 2.68 +/- 0.51 98.252% * 64.8766% (1.00 10.0 1.00 5.61 228.30) = 99.201% kept T QG2 THR 10 - QG2 ILE 48 6.59 +/- 1.22 1.469% * 34.9534% (0.71 1.0 10.00 1.51 0.27) = 0.799% kept HB3 LEU 57 - QG2 ILE 48 8.19 +/- 1.16 0.200% * 0.0244% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - QG2 ILE 48 11.39 +/- 1.09 0.047% * 0.0600% (0.92 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - QG2 ILE 48 11.04 +/- 1.22 0.032% * 0.0129% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QG2 ILE 48 34.12 +/- 8.12 0.001% * 0.0145% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QG2 ILE 48 50.97 +/- 9.65 0.000% * 0.0583% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 113 (1.29, 0.74, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.961, support = 5.58, residual support = 226.7: O HG12 ILE 48 - QG2 ILE 48 2.64 +/- 0.44 89.026% * 74.7102% (0.97 10.0 1.00 5.61 228.30) = 99.314% kept T QG2 THR 10 - QG2 ILE 48 6.59 +/- 1.22 1.785% * 24.0163% (0.41 1.0 10.00 1.51 0.27) = 0.640% kept T HG13 ILE 79 - QG2 ILE 48 4.51 +/- 0.85 6.944% * 0.3768% (0.49 1.0 10.00 0.02 0.02) = 0.039% HB3 LYS+ 58 - QG2 ILE 48 6.99 +/- 1.34 0.639% * 0.5514% (0.34 1.0 1.00 0.41 0.02) = 0.005% HB3 LEU 31 - QG2 ILE 48 6.17 +/- 1.21 1.505% * 0.0647% (0.84 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 92 - QG2 ILE 48 14.11 +/- 3.17 0.035% * 0.0759% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - QG2 ILE 48 11.35 +/- 0.62 0.021% * 0.0732% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - QG2 ILE 48 12.95 +/- 0.56 0.009% * 0.0501% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - QG2 ILE 48 10.49 +/- 0.91 0.034% * 0.0119% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 ILE 48 17.57 +/- 3.68 0.003% * 0.0377% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 48 43.49 +/- 8.63 0.000% * 0.0318% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 114 (2.16, 0.74, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 5.61, residual support = 228.3: O T HB ILE 48 - QG2 ILE 48 2.11 +/- 0.02 99.671% * 99.6756% (0.99 10.0 10.00 5.61 228.30) = 100.000% kept HG LEU 68 - QG2 ILE 48 6.35 +/- 0.97 0.196% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - QG2 ILE 48 7.16 +/- 0.97 0.091% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QG2 ILE 48 10.02 +/- 0.98 0.012% * 0.0872% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - QG2 ILE 48 9.20 +/- 1.02 0.018% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QG2 ILE 48 11.81 +/- 2.35 0.006% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QG2 ILE 48 12.34 +/- 1.39 0.003% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QG2 ILE 48 16.46 +/- 3.05 0.001% * 0.0490% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - QG2 ILE 48 14.05 +/- 1.12 0.001% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QG2 ILE 48 19.57 +/- 4.05 0.000% * 0.0413% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 115 (4.95, 0.74, 59.99 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.17, residual support = 228.3: O T HA ILE 48 - QG2 ILE 48 2.52 +/- 0.16 99.954% * 99.8237% (1.00 10.0 10.00 6.17 228.30) = 100.000% kept HA GLU- 19 - QG2 ILE 48 10.39 +/- 0.94 0.024% * 0.0963% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 6 - QG2 ILE 48 10.47 +/- 0.49 0.021% * 0.0799% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 116 (0.84, 0.84, 59.34 ppm): 2 diagonal assignments: * QG2 ILE 9 - QG2 ILE 9 (0.75) kept QG2 ILE 79 - QG2 ILE 79 (0.27) kept Peak 117 (0.83, 0.83, 59.02 ppm): 2 diagonal assignments: * QG2 ILE 79 - QG2 ILE 79 (0.89) kept QG2 ILE 9 - QG2 ILE 9 (0.13) kept Peak 118 (1.27, 0.83, 59.02 ppm): 24 chemical-shift based assignments, quality = 0.817, support = 6.3, residual support = 250.8: O T HG13 ILE 79 - QG2 ILE 79 3.07 +/- 0.26 51.324% * 52.6327% (0.85 10.0 10.00 6.56 267.50) = 93.212% kept T QG2 THR 10 - QG2 ILE 79 5.52 +/- 0.83 3.355% * 27.0989% (0.45 1.0 10.00 1.93 0.12) = 3.137% kept T QG2 THR 10 - QG2 ILE 9 4.08 +/- 0.59 12.094% * 5.5017% (0.09 1.0 10.00 3.98 62.77) = 2.296% kept HG LEU 31 - QG2 ILE 79 4.44 +/- 0.80 9.521% * 2.2928% (0.69 1.0 1.00 1.08 0.37) = 0.753% kept HG LEU 50 - QG2 ILE 79 5.67 +/- 0.38 1.450% * 11.6991% (0.85 1.0 1.00 4.45 9.28) = 0.586% kept T HG13 ILE 79 - QG2 ILE 9 7.78 +/- 1.80 1.567% * 0.1029% (0.17 1.0 10.00 0.02 0.02) = 0.006% HG12 ILE 48 - QG2 ILE 79 4.23 +/- 0.84 14.034% * 0.0091% (0.15 1.0 1.00 0.02 0.02) = 0.004% T HB3 LEU 61 - QG2 ILE 79 7.86 +/- 1.35 0.398% * 0.1463% (0.24 1.0 10.00 0.02 0.02) = 0.002% HB3 LEU 31 - QG2 ILE 79 5.97 +/- 0.93 1.647% * 0.0332% (0.54 1.0 1.00 0.02 0.37) = 0.002% T HB3 LYS+ 58 - QG2 ILE 79 7.42 +/- 0.75 0.354% * 0.1379% (0.22 1.0 10.00 0.02 0.02) = 0.002% HG LEU 31 - QG2 ILE 9 7.25 +/- 1.79 2.249% * 0.0083% (0.13 1.0 1.00 0.02 0.02) = 0.001% T HG LEU 50 - QG2 ILE 9 10.79 +/- 1.76 0.067% * 0.1029% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 9 7.94 +/- 1.61 0.521% * 0.0065% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - QG2 ILE 79 9.34 +/- 0.84 0.089% * 0.0241% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - QG2 ILE 9 7.64 +/- 1.78 1.139% * 0.0018% (0.03 1.0 1.00 0.02 0.02) = 0.000% T HB3 LEU 61 - QG2 ILE 9 12.05 +/- 2.18 0.033% * 0.0286% (0.05 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.71 +/- 1.66 0.018% * 0.0270% (0.04 1.0 10.00 0.02 0.02) = 0.000% QG LYS+ 21 - QG2 ILE 9 9.42 +/- 0.83 0.083% * 0.0047% (0.08 1.0 1.00 0.02 1.31) = 0.000% QG LYS+ 99 - QG2 ILE 79 17.34 +/- 3.84 0.004% * 0.0526% (0.85 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - QG2 ILE 79 14.48 +/- 2.47 0.015% * 0.0103% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - QG2 ILE 9 14.38 +/- 3.09 0.033% * 0.0020% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 ILE 9 16.86 +/- 4.30 0.005% * 0.0103% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 79 43.49 +/- 8.57 0.000% * 0.0555% (0.89 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 9 42.36 +/- 8.91 0.000% * 0.0109% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 119 (1.50, 1.50, 27.95 ppm): 1 diagonal assignment: * HG12 ILE 9 - HG12 ILE 9 (0.74) kept Peak 120 (1.44, 1.44, 27.95 ppm): 3 diagonal assignments: * HG13 ILE 9 - HG13 ILE 9 (0.74) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.20) kept HG12 ILE 79 - HG12 ILE 79 (0.11) kept Peak 121 (1.47, 1.47, 27.95 ppm): 3 diagonal assignments: * HG12 ILE 79 - HG12 ILE 79 (0.96) kept HG13 ILE 9 - HG13 ILE 9 (0.09) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.04) kept Peak 122 (1.19, 1.19, 26.66 ppm): 2 diagonal assignments: * HG13 ILE 48 - HG13 ILE 48 (0.75) kept HG2 ARG+ 74 - HG2 ARG+ 74 (0.05) kept Peak 123 (1.30, 1.30, 26.66 ppm): 1 diagonal assignment: * HG12 ILE 48 - HG12 ILE 48 (0.75) kept Peak 124 (3.56, 3.56, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 25 - HA2 GLY 25 (0.57) kept Peak 126 (4.08, 4.08, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 25 - HA1 GLY 25 (0.61) kept Peak 128 (3.56, 4.08, 45.10 ppm): 2 chemical-shift based assignments, quality = 0.594, support = 2.31, residual support = 19.8: O T HA2 GLY 25 - HA1 GLY 25 1.75 +/- 0.00 99.723% * 99.9840% (0.59 10.0 10.00 2.31 19.75) = 100.000% kept HA ALA 24 - HA1 GLY 25 4.70 +/- 0.21 0.277% * 0.0160% (0.09 1.0 1.00 0.02 26.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.08, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 2.31, residual support = 19.8: O T HA1 GLY 25 - HA2 GLY 25 1.75 +/- 0.00 100.000% * 99.7088% (0.59 10.0 10.00 2.31 19.75) = 100.000% kept HB2 SER 45 - HA2 GLY 25 23.18 +/- 0.63 0.000% * 0.0896% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 40 - HA2 GLY 25 23.56 +/- 0.83 0.000% * 0.0278% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 25 40.16 +/- 9.46 0.000% * 0.0606% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HA2 GLY 25 39.52 +/- 9.32 0.000% * 0.0566% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HA2 GLY 25 75.01 +/-12.51 0.000% * 0.0566% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 131 (4.05, 4.05, 46.07 ppm): 1 diagonal assignment: * HA1 GLY 40 - HA1 GLY 40 (0.97) kept Peak 132 (3.75, 3.75, 46.07 ppm): 1 diagonal assignment: * HA2 GLY 40 - HA2 GLY 40 (1.00) kept Peak 133 (3.76, 3.76, 46.40 ppm): 2 diagonal assignments: * HA2 GLY 53 - HA2 GLY 53 (0.72) kept HA2 GLY 40 - HA2 GLY 40 (0.10) kept Peak 134 (4.01, 4.01, 46.40 ppm): 1 diagonal assignment: * HA1 GLY 53 - HA1 GLY 53 (0.72) kept Peak 135 (4.40, 4.40, 44.13 ppm): 1 diagonal assignment: * HA1 GLY 59 - HA1 GLY 59 (0.91) kept Peak 136 (3.68, 3.68, 44.13 ppm): 1 diagonal assignment: * HA2 GLY 59 - HA2 GLY 59 (0.88) kept Peak 137 (3.68, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.845, support = 3.06, residual support = 25.5: O T HA2 GLY 59 - HA1 GLY 59 1.75 +/- 0.00 100.000% * 99.9191% (0.85 10.0 10.00 3.06 25.51) = 100.000% kept HA VAL 43 - HA1 GLY 59 16.64 +/- 1.80 0.000% * 0.0809% (0.68 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 138 (4.40, 3.68, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.857, support = 3.06, residual support = 25.5: O T HA1 GLY 59 - HA2 GLY 59 1.75 +/- 0.00 99.801% * 99.4373% (0.86 10.0 10.00 3.06 25.51) = 100.000% kept HA LYS+ 58 - HA2 GLY 59 4.99 +/- 0.19 0.192% * 0.0367% (0.32 1.0 1.00 0.02 91.63) = 0.000% HA GLN 56 - HA2 GLY 59 9.50 +/- 0.33 0.004% * 0.1019% (0.88 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HA2 GLY 59 12.09 +/- 2.49 0.002% * 0.0900% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HA2 GLY 59 16.78 +/- 2.19 0.000% * 0.0823% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HA2 GLY 59 20.26 +/- 1.74 0.000% * 0.0697% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HA2 GLY 59 33.31 +/- 6.97 0.000% * 0.0404% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 59 49.64 +/-11.76 0.000% * 0.0524% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HA2 GLY 59 56.95 +/-12.99 0.000% * 0.0524% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HA2 GLY 59 42.82 +/- 9.47 0.000% * 0.0367% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 139 (3.47, 3.47, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 72 - HA2 GLY 72 (0.57) kept Peak 140 (4.13, 4.13, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 72 - HA1 GLY 72 (0.57) kept Peak 141 (4.14, 3.47, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 2.0, residual support = 20.8: O T HA1 GLY 72 - HA2 GLY 72 1.75 +/- 0.00 100.000% * 99.7600% (0.59 10.0 10.00 2.00 20.83) = 100.000% kept HA LYS+ 34 - HA2 GLY 72 19.66 +/- 0.82 0.000% * 0.0374% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - HA2 GLY 72 22.35 +/- 1.87 0.000% * 0.0222% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 98 - HA2 GLY 72 27.63 +/- 5.77 0.000% * 0.0175% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HA2 GLY 72 64.34 +/-13.27 0.000% * 0.0944% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HA2 GLY 72 74.37 +/-13.92 0.000% * 0.0685% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 142 (3.47, 4.13, 45.10 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 2.0, residual support = 20.8: O T HA2 GLY 72 - HA1 GLY 72 1.75 +/- 0.00 100.000% *100.0000% (0.57 10.0 10.00 2.00 20.83) = 100.000% kept Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 143 (4.20, 4.20, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 76 - HA1 GLY 76 (0.98) kept Peak 144 (3.92, 3.92, 45.75 ppm): 3 diagonal assignments: * HA2 GLY 76 - HA2 GLY 76 (0.99) kept QA GLY 86 - QA GLY 86 (0.57) kept QA GLY 87 - QA GLY 87 (0.03) kept Peak 147 (3.92, 4.20, 45.75 ppm): 7 chemical-shift based assignments, quality = 0.974, support = 2.4, residual support = 20.3: O T HA2 GLY 76 - HA1 GLY 76 1.75 +/- 0.00 100.000% * 98.5471% (0.97 10.0 10.00 2.40 20.30) = 100.000% kept HD3 PRO 23 - HA1 GLY 76 14.40 +/- 0.48 0.000% * 0.0996% (0.98 1.0 1.00 0.02 0.02) = 0.000% T QA GLY 86 - HA1 GLY 76 24.60 +/- 1.18 0.000% * 0.9281% (0.92 1.0 10.00 0.02 0.02) = 0.000% T QA GLY 87 - HA1 GLY 76 24.93 +/- 1.37 0.000% * 0.3103% (0.31 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 27 - HA1 GLY 76 20.34 +/- 0.70 0.000% * 0.0650% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HA1 GLY 76 21.02 +/- 1.07 0.000% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA1 GLY 76 19.95 +/- 1.42 0.000% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 148 (4.20, 3.92, 45.75 ppm): 33 chemical-shift based assignments, quality = 0.985, support = 2.4, residual support = 20.3: O T HA1 GLY 76 - HA2 GLY 76 1.75 +/- 0.00 99.062% * 98.3221% (0.98 10.0 10.00 2.40 20.30) = 100.000% kept HA THR 85 - QA GLY 86 4.35 +/- 0.03 0.423% * 0.0573% (0.57 1.0 1.00 0.02 47.35) = 0.000% HB THR 85 - QA GLY 86 5.11 +/- 0.19 0.166% * 0.0234% (0.23 1.0 1.00 0.02 47.35) = 0.000% HA THR 85 - QA GLY 87 5.09 +/- 0.44 0.189% * 0.0097% (0.10 1.0 1.00 0.02 5.93) = 0.000% HA GLU- 89 - QA GLY 86 7.95 +/- 1.12 0.021% * 0.0106% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HA2 GLY 76 29.94 +/- 8.54 0.003% * 0.0681% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QA GLY 87 9.88 +/- 2.07 0.025% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QA GLY 86 11.10 +/- 2.02 0.003% * 0.0471% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - QA GLY 87 5.92 +/- 0.40 0.074% * 0.0018% (0.02 1.0 1.00 0.02 1.89) = 0.000% HB THR 85 - QA GLY 87 6.91 +/- 0.30 0.028% * 0.0040% (0.04 1.0 1.00 0.02 5.93) = 0.000% HA LYS+ 99 - QA GLY 86 19.10 +/- 5.76 0.002% * 0.0471% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - HA2 GLY 76 15.05 +/- 1.72 0.000% * 0.0990% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - HA2 GLY 76 15.90 +/- 1.80 0.000% * 0.0681% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - HA2 GLY 76 12.22 +/- 0.65 0.001% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 86 12.94 +/- 2.13 0.001% * 0.0106% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 76 - QA GLY 86 24.60 +/- 1.18 0.000% * 0.6800% (0.68 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - QA GLY 87 19.67 +/- 5.63 0.001% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 76 - QA GLY 87 24.93 +/- 1.37 0.000% * 0.1151% (0.12 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 92 - HA2 GLY 76 28.92 +/- 3.14 0.000% * 0.0681% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 87 16.02 +/- 2.06 0.000% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HA2 GLY 76 28.82 +/- 0.61 0.000% * 0.0829% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QA GLY 86 29.54 +/- 1.83 0.000% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - HA2 GLY 76 24.36 +/- 0.95 0.000% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HA2 GLY 76 28.07 +/- 0.69 0.000% * 0.0338% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QA GLY 86 31.32 +/- 2.26 0.000% * 0.0471% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - HA2 GLY 76 27.41 +/- 3.31 0.000% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 86 28.13 +/- 1.48 0.000% * 0.0106% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QA GLY 87 30.89 +/- 1.27 0.000% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QA GLY 87 32.57 +/- 1.67 0.000% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 87 29.18 +/- 1.04 0.000% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 86 52.31 +/-11.65 0.000% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HA2 GLY 76 68.13 +/-15.34 0.000% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 87 52.65 +/-11.94 0.000% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 149 (3.75, 4.05, 46.07 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 3.25, residual support = 28.2: O T HA2 GLY 40 - HA1 GLY 40 1.75 +/- 0.00 100.000% * 99.9330% (0.94 10.0 10.00 3.25 28.16) = 100.000% kept HA2 GLY 53 - HA1 GLY 40 29.91 +/- 1.36 0.000% * 0.0670% (0.63 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.05, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.25, residual support = 28.2: O T HA1 GLY 40 - HA2 GLY 40 1.75 +/- 0.00 99.998% * 99.7708% (1.00 10.0 10.00 3.25 28.16) = 100.000% kept HB2 SER 45 - HA2 GLY 40 11.08 +/- 0.75 0.002% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 23 - HA2 GLY 40 18.48 +/- 0.97 0.000% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 40 33.79 +/- 8.57 0.000% * 0.0833% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - HA2 GLY 40 24.23 +/- 0.84 0.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 151 (3.53, 3.53, 45.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 152 (3.53, 3.53, 46.72 ppm): 1 diagonal assignment: * HA2 GLY 64 - HA2 GLY 64 (0.91) kept Peak 153 (3.84, 3.84, 46.72 ppm): 1 diagonal assignment: * HA1 GLY 64 - HA1 GLY 64 (0.91) kept Peak 154 (3.84, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 2.78, residual support = 21.8: O T HA1 GLY 64 - HA2 GLY 64 1.75 +/- 0.00 99.418% * 99.6363% (0.91 10.0 10.00 2.78 21.77) = 100.000% kept QB SER 95 - HA2 GLY 64 15.08 +/- 9.95 0.575% * 0.0174% (0.16 1.0 1.00 0.02 0.14) = 0.000% HA LEU 31 - HA2 GLY 64 8.84 +/- 0.71 0.007% * 0.0485% (0.44 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 64 22.54 +/- 1.73 0.000% * 0.0894% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA2 GLY 64 26.31 +/- 5.40 0.000% * 0.0943% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 64 18.17 +/- 0.77 0.000% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 64 18.49 +/- 0.98 0.000% * 0.0135% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA2 GLY 64 48.33 +/- 9.65 0.000% * 0.0832% (0.76 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 155 (3.53, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.912, support = 2.78, residual support = 21.8: O T HA2 GLY 64 - HA1 GLY 64 1.75 +/- 0.00 100.000% *100.0000% (0.91 10.0 10.00 2.78 21.77) = 100.000% kept Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 156 (3.76, 4.01, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 2.0, residual support = 15.4: O T HA2 GLY 53 - HA1 GLY 53 1.75 +/- 0.00 100.000% * 99.3850% (0.72 10.0 10.00 2.00 15.36) = 100.000% kept T HA2 GLY 40 - HA1 GLY 53 29.30 +/- 1.44 0.000% * 0.6150% (0.45 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 157 (4.01, 3.76, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 2.0, residual support = 15.4: O T HA1 GLY 53 - HA2 GLY 53 1.75 +/- 0.00 99.999% * 99.5040% (0.67 10.0 10.00 2.00 15.36) = 100.000% kept HA VAL 97 - HA2 GLY 40 19.40 +/- 5.14 0.001% * 0.0252% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 97 - HA2 GLY 53 30.56 +/- 6.36 0.000% * 0.0935% (0.63 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 53 - HA2 GLY 40 29.30 +/- 1.44 0.000% * 0.2678% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 53 64.55 +/-16.13 0.000% * 0.0863% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 40 52.52 +/-11.13 0.000% * 0.0232% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 158 (3.95, 3.95, 45.43 ppm): 3 diagonal assignments: * QA GLY 87 - QA GLY 87 (0.89) kept QA GLY 86 - QA GLY 86 (0.17) kept HA2 GLY 76 - HA2 GLY 76 (0.02) kept Peak 159 (3.93, 3.93, 45.75 ppm): 3 diagonal assignments: * QA GLY 86 - QA GLY 86 (0.82) kept HA2 GLY 76 - HA2 GLY 76 (0.69) kept QA GLY 87 - QA GLY 87 (0.14) kept Peak 160 (3.87, 3.87, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 108 - HA1 GLY 108 (0.82) kept Peak 161 (3.80, 3.80, 45.75 ppm): 1 diagonal assignment: * HA2 GLY 108 - HA2 GLY 108 (0.82) kept Peak 162 (3.87, 3.80, 45.75 ppm): 10 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.16: O T HA1 GLY 108 - HA2 GLY 108 1.75 +/- 0.00 100.000% * 99.3391% (0.82 10.0 10.00 2.00 9.16) = 100.000% kept HA LEU 68 - HA2 GLY 108 43.76 +/-10.01 0.000% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA2 GLY 108 44.23 +/- 9.43 0.000% * 0.0993% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 108 39.03 +/-10.28 0.000% * 0.0919% (0.76 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA2 GLY 108 32.76 +/- 4.01 0.000% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 108 38.66 +/- 9.11 0.000% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA2 GLY 108 39.04 +/-10.22 0.000% * 0.0409% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA2 GLY 108 39.62 +/- 7.46 0.000% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA2 GLY 108 38.82 +/- 7.50 0.000% * 0.0485% (0.40 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 108 43.12 +/-14.26 0.000% * 0.0154% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 163 (3.80, 3.87, 45.75 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.16: O T HA2 GLY 108 - HA1 GLY 108 1.75 +/- 0.00 100.000% * 99.9691% (0.82 10.0 10.00 2.00 9.16) = 100.000% kept HA LEU 31 - HA1 GLY 108 40.53 +/- 8.32 0.000% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 164 (4.68, 4.68, 57.40 ppm): 1 diagonal assignment: * HA SER 27 - HA SER 27 (0.97) kept Peak 166 (4.29, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 3.4, residual support = 46.9: O T HB2 SER 27 - HA SER 27 2.39 +/- 0.14 99.988% * 99.5923% (0.84 10.0 10.00 3.40 46.91) = 100.000% kept HB THR 62 - HA SER 27 12.37 +/- 1.04 0.007% * 0.0789% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - HA SER 27 13.04 +/- 0.42 0.004% * 0.0604% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HA SER 27 18.14 +/- 1.16 0.001% * 0.0431% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HA SER 27 43.98 +/- 9.28 0.000% * 0.1146% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HA SER 27 49.21 +/-10.12 0.000% * 0.1108% (0.94 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 167 (3.91, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 3.8, residual support = 46.9: O T HB3 SER 27 - HA SER 27 3.00 +/- 0.03 99.643% * 99.6975% (0.97 10.0 10.00 3.80 46.91) = 100.000% kept HD3 PRO 23 - HA SER 27 8.02 +/- 0.52 0.302% * 0.0724% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 27 10.68 +/- 0.23 0.050% * 0.0525% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA SER 27 17.76 +/- 0.40 0.002% * 0.0605% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HA SER 27 18.57 +/- 0.69 0.002% * 0.0762% (0.74 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HA SER 27 20.25 +/- 1.63 0.001% * 0.0410% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.53, 4.53, 57.40 ppm): 2 diagonal assignments: * HA SER 45 - HA SER 45 (0.99) kept HA TYR 100 - HA TYR 100 (0.13) kept Peak 169 (4.07, 4.53, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 3.0, residual support = 57.7: O T HB2 SER 45 - HA SER 45 3.02 +/- 0.03 99.966% * 99.4880% (0.99 10.0 10.00 3.00 57.72) = 100.000% kept HA1 GLY 40 - HA SER 45 12.77 +/- 0.74 0.019% * 0.0523% (0.52 1.0 1.00 0.02 0.02) = 0.000% T HB2 SER 45 - HA TYR 100 20.89 +/- 5.15 0.004% * 0.1752% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 25 - HA SER 45 20.80 +/- 0.98 0.001% * 0.0863% (0.86 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 40 - HA TYR 100 21.97 +/- 5.98 0.006% * 0.0092% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA TYR 100 19.51 +/- 1.83 0.002% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - HA TYR 100 28.15 +/- 7.53 0.001% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HA TYR 100 19.14 +/- 1.67 0.002% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA SER 45 35.07 +/- 6.29 0.000% * 0.0863% (0.86 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HA SER 45 34.53 +/- 6.30 0.000% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HA SER 45 67.69 +/-13.52 0.000% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HA TYR 100 56.46 +/- 6.54 0.000% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 170 (3.88, 4.53, 57.40 ppm): 18 chemical-shift based assignments, quality = 0.989, support = 3.2, residual support = 57.7: O T HB3 SER 45 - HA SER 45 2.54 +/- 0.14 99.778% * 97.8659% (0.99 10.0 10.00 3.20 57.72) = 100.000% kept T HB THR 41 - HA SER 45 10.37 +/- 1.05 0.026% * 0.7107% (0.72 1.0 10.00 0.02 1.29) = 0.000% HA LYS+ 33 - HA SER 45 8.33 +/- 1.00 0.123% * 0.0633% (0.64 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA SER 45 13.67 +/- 5.78 0.039% * 0.0711% (0.72 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 38 - HA SER 45 15.13 +/- 0.60 0.002% * 0.5541% (0.56 1.0 10.00 0.02 0.02) = 0.000% HA VAL 39 - HA SER 45 12.85 +/- 0.88 0.007% * 0.0784% (0.79 1.0 1.00 0.02 0.02) = 0.000% T HB3 SER 45 - HA TYR 100 21.25 +/- 5.41 0.001% * 0.1723% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA LEU 68 - HA SER 45 17.13 +/- 0.83 0.001% * 0.0979% (0.99 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 38 - HA TYR 100 23.32 +/- 6.02 0.001% * 0.0976% (0.10 1.0 10.00 0.02 0.02) = 0.000% HB THR 41 - HA TYR 100 22.11 +/- 5.80 0.007% * 0.0125% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 100 22.53 +/- 6.28 0.006% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA TYR 100 13.69 +/- 1.31 0.005% * 0.0125% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 45 19.52 +/- 1.46 0.001% * 0.0959% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA TYR 100 21.25 +/- 5.29 0.002% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA TYR 100 27.79 +/- 7.19 0.000% * 0.0169% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA TYR 100 26.65 +/- 6.00 0.000% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA TYR 100 24.70 +/- 1.97 0.000% * 0.0163% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 45 39.52 +/- 7.05 0.000% * 0.0926% (0.94 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.66, 4.66, 56.43 ppm): 1 diagonal assignment: * HA SER 67 - HA SER 67 (0.81) kept Peak 173 (4.35, 4.66, 56.43 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 3.0, residual support = 48.2: O T HB2 SER 67 - HA SER 67 2.38 +/- 0.16 96.522% * 99.5687% (0.77 10.0 10.00 3.00 48.24) = 99.997% kept HA LYS+ 66 - HA SER 67 4.40 +/- 0.11 2.670% * 0.0681% (0.52 1.0 1.00 0.02 79.09) = 0.002% HA ALA 65 - HA SER 67 6.04 +/- 0.64 0.497% * 0.1043% (0.80 1.0 1.00 0.02 0.63) = 0.001% HA LYS+ 69 - HA SER 67 6.56 +/- 0.09 0.236% * 0.0596% (0.46 1.0 1.00 0.02 31.48) = 0.000% HA ASN 29 - HA SER 67 9.56 +/- 0.81 0.031% * 0.0764% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HA SER 67 9.03 +/- 0.39 0.036% * 0.0596% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HA SER 67 12.07 +/- 0.57 0.006% * 0.0208% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HA SER 67 14.74 +/- 1.90 0.002% * 0.0262% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HA SER 67 47.72 +/-10.30 0.000% * 0.0162% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 174 (3.88, 4.66, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.81, support = 3.24, residual support = 48.1: O T HB3 SER 67 - HA SER 67 2.70 +/- 0.18 93.995% * 78.6273% (0.81 10.0 10.00 3.20 48.24) = 98.347% kept HA LEU 68 - HA SER 67 4.32 +/- 0.02 5.961% * 20.8328% (0.79 1.0 1.00 5.41 38.11) = 1.653% kept QB SER 95 - HA SER 67 18.78 +/- 8.44 0.034% * 0.0657% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 67 13.33 +/- 0.79 0.007% * 0.0414% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 67 19.66 +/- 1.29 0.001% * 0.0771% (0.79 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA SER 67 20.32 +/- 1.02 0.001% * 0.0705% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HD2 PRO 17 - HA SER 67 22.66 +/- 1.69 0.000% * 0.1064% (0.11 1.0 10.00 0.02 0.02) = 0.000% HA VAL 38 - HA SER 67 19.12 +/- 0.95 0.001% * 0.0353% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA SER 67 21.55 +/- 0.70 0.000% * 0.0657% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 67 43.10 +/- 9.12 0.000% * 0.0779% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 175 (4.32, 4.32, 59.66 ppm): 2 diagonal assignments: * HA SER 95 - HA SER 95 (0.70) kept HA LYS+ 69 - HA LYS+ 69 (0.26) kept Peak 177 (4.42, 4.42, 58.69 ppm): 3 diagonal assignments: HA SER 113 - HA SER 113 (0.80) kept * HA SER 103 - HA SER 103 (0.65) kept HA TYR 107 - HA TYR 107 (0.26) kept Peak 178 (4.41, 4.41, 58.69 ppm): 3 diagonal assignments: * HA SER 113 - HA SER 113 (0.44) kept HA SER 103 - HA SER 103 (0.24) kept HA TYR 107 - HA TYR 107 (0.08) kept Peak 179 (3.84, 4.41, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.505, support = 1.74, residual support = 5.41: O QB SER 103 - HA SER 103 2.44 +/- 0.14 50.875% * 61.6824% (0.52 10.0 2.00 4.46) = 62.950% kept O QB SER 113 - HA SER 113 2.46 +/- 0.14 49.116% * 37.6045% (0.48 10.0 1.31 7.02) = 37.050% kept HD2 PRO 17 - HA SER 103 31.37 +/-11.74 0.003% * 0.0611% (0.51 1.0 0.02 0.02) = 0.000% QB SER 103 - HA TYR 107 11.89 +/- 0.81 0.004% * 0.0241% (0.20 1.0 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 17.36 +/- 1.04 0.000% * 0.0156% (0.13 1.0 0.02 0.02) = 0.000% HB THR 41 - HA SER 103 26.36 +/- 7.07 0.000% * 0.0190% (0.16 1.0 0.02 0.02) = 0.000% QB SER 95 - HA SER 103 19.80 +/- 1.68 0.000% * 0.0190% (0.16 1.0 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 26.66 +/- 1.48 0.000% * 0.0891% (0.75 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA SER 103 26.95 +/- 7.68 0.000% * 0.0154% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 29.25 +/- 6.60 0.000% * 0.0583% (0.49 1.0 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 27.43 +/- 1.98 0.000% * 0.0399% (0.33 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 40.56 +/-13.75 0.000% * 0.0239% (0.20 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 28.41 +/- 5.63 0.000% * 0.0190% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 53.39 +/-10.06 0.000% * 0.0843% (0.71 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 54.63 +/-15.02 0.000% * 0.0883% (0.74 1.0 0.02 0.02) = 0.000% HB THR 41 - HA TYR 107 35.91 +/- 8.79 0.000% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% QB SER 95 - HA TYR 107 30.29 +/- 2.76 0.000% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 107 36.34 +/- 9.76 0.000% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 39.00 +/- 6.64 0.000% * 0.0228% (0.19 1.0 0.02 0.02) = 0.000% QB SER 95 - HA SER 113 43.35 +/- 5.03 0.000% * 0.0275% (0.23 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 37.86 +/- 7.36 0.000% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 52.66 +/-10.02 0.000% * 0.0275% (0.23 1.0 0.02 0.02) = 0.000% HB THR 41 - HA SER 113 50.06 +/-10.40 0.000% * 0.0275% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA SER 113 50.69 +/-11.41 0.000% * 0.0222% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 180 (3.83, 4.41, 58.69 ppm): 15 chemical-shift based assignments, quality = 0.464, support = 1.58, residual support = 5.99: O QB SER 113 - HA SER 113 2.46 +/- 0.14 49.116% * 60.5592% (0.60 10.0 1.31 7.02) = 60.054% kept O QB SER 103 - HA SER 103 2.44 +/- 0.14 50.875% * 38.8893% (0.25 10.0 2.00 4.46) = 39.946% kept HD2 PRO 17 - HA SER 103 31.37 +/-11.74 0.003% * 0.0340% (0.22 1.0 0.02 0.02) = 0.000% QB SER 103 - HA TYR 107 11.89 +/- 0.81 0.004% * 0.0149% (0.10 1.0 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 17.36 +/- 1.04 0.000% * 0.0230% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 29.25 +/- 6.60 0.000% * 0.0502% (0.33 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 28.41 +/- 5.63 0.000% * 0.0502% (0.33 1.0 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 26.66 +/- 1.48 0.000% * 0.0600% (0.39 1.0 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 27.43 +/- 1.98 0.000% * 0.0601% (0.39 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 40.56 +/-13.75 0.000% * 0.0130% (0.08 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 53.39 +/-10.06 0.000% * 0.0775% (0.51 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 52.66 +/-10.02 0.000% * 0.0775% (0.51 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 37.86 +/- 7.36 0.000% * 0.0192% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 39.00 +/- 6.64 0.000% * 0.0192% (0.13 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 54.63 +/-15.02 0.000% * 0.0525% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 181 (4.08, 4.08, 23.10 ppm): 1 diagonal assignment: * HB2 SER 45 - HB2 SER 45 (0.96) kept Peak 182 (3.88, 3.88, 23.10 ppm): 2 diagonal assignments: * HB3 SER 45 - HB3 SER 45 (0.93) kept HA VAL 38 - HA VAL 38 (0.14) kept Peak 183 (4.08, 3.88, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 3.2, residual support = 57.7: O T HB2 SER 45 - HB3 SER 45 1.75 +/- 0.00 99.925% * 99.4102% (0.89 10.0 10.00 3.20 57.72) = 100.000% kept HA1 GLY 40 - HA VAL 38 5.92 +/- 0.42 0.073% * 0.0067% (0.06 1.0 1.00 0.02 9.54) = 0.000% T HB2 SER 45 - HA VAL 38 13.98 +/- 0.47 0.000% * 0.2014% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 40 - HB3 SER 45 12.28 +/- 0.85 0.001% * 0.0332% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - HB3 SER 45 23.08 +/- 0.90 0.000% * 0.1067% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - HA VAL 38 20.59 +/- 0.72 0.000% * 0.0216% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HB3 SER 45 34.47 +/- 6.79 0.000% * 0.0567% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB3 SER 45 35.01 +/- 6.67 0.000% * 0.0697% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HA VAL 38 34.34 +/- 8.86 0.000% * 0.0115% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA VAL 38 35.01 +/- 8.73 0.000% * 0.0141% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 SER 45 67.19 +/-13.87 0.000% * 0.0567% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HA VAL 38 68.80 +/-14.39 0.000% * 0.0115% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 184 (3.88, 4.08, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 3.2, residual support = 57.7: O T HB3 SER 45 - HB2 SER 45 1.75 +/- 0.00 99.975% * 97.8505% (0.93 10.0 10.00 3.20 57.72) = 100.000% kept HB THR 41 - HB2 SER 45 8.22 +/- 1.52 0.014% * 0.0544% (0.52 1.0 1.00 0.02 1.29) = 0.000% HA LYS+ 33 - HB2 SER 45 8.87 +/- 0.71 0.007% * 0.0864% (0.82 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 38 - HB2 SER 45 13.98 +/- 0.47 0.000% * 0.7905% (0.75 1.0 10.00 0.02 0.02) = 0.000% QB SER 95 - HB2 SER 45 13.99 +/- 4.74 0.002% * 0.0544% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 SER 45 11.24 +/- 0.85 0.002% * 0.0627% (0.59 1.0 1.00 0.02 0.02) = 0.000% T HB3 SER 67 - HB2 SER 45 21.73 +/- 1.22 0.000% * 0.8973% (0.85 1.0 10.00 0.02 0.02) = 0.000% HA LEU 68 - HB2 SER 45 19.11 +/- 0.64 0.000% * 0.0979% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB2 SER 45 15.43 +/- 0.80 0.000% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 SER 45 38.91 +/- 7.61 0.000% * 0.0828% (0.78 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 185 (4.29, 4.29, 23.75 ppm): 1 diagonal assignment: * HB2 SER 27 - HB2 SER 27 (0.85) kept Peak 186 (3.91, 3.91, 23.75 ppm): 1 diagonal assignment: * HB3 SER 27 - HB3 SER 27 (1.00) kept Peak 187 (4.36, 4.36, 24.39 ppm): 1 diagonal assignment: * HB2 SER 67 - HB2 SER 67 (1.00) kept Peak 188 (3.88, 3.88, 24.39 ppm): 1 diagonal assignment: * HB3 SER 67 - HB3 SER 67 (1.00) kept Peak 189 (3.86, 3.86, 63.87 ppm): 2 diagonal assignments: * QB SER 95 - QB SER 95 (0.26) kept QB SER 113 - QB SER 113 (0.04) kept Peak 190 (3.83, 3.83, 63.87 ppm): 1 diagonal assignment: * QB SER 113 - QB SER 113 (1.00) kept Peak 191 (4.04, 4.04, 51.25 ppm): 1 diagonal assignment: * HD2 PRO 23 - HD2 PRO 23 (0.49) kept Peak 192 (3.92, 3.92, 51.25 ppm): 1 diagonal assignment: * HD3 PRO 23 - HD3 PRO 23 (0.49) kept Peak 193 (3.92, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 6.31, residual support = 79.8: O T HD3 PRO 23 - HD2 PRO 23 1.75 +/- 0.00 99.996% * 99.6667% (0.49 10.0 10.00 6.31 79.77) = 100.000% kept HB3 SER 27 - HD2 PRO 23 10.19 +/- 0.65 0.003% * 0.0686% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HD2 PRO 23 14.72 +/- 0.42 0.000% * 0.0990% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 PRO 23 14.64 +/- 0.58 0.000% * 0.0308% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HD2 PRO 23 13.75 +/- 0.94 0.000% * 0.0175% (0.09 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HD2 PRO 23 22.27 +/- 2.03 0.000% * 0.0896% (0.44 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HD2 PRO 23 24.02 +/- 1.51 0.000% * 0.0278% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 194 (4.04, 3.92, 51.25 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 6.31, residual support = 79.8: O T HD2 PRO 23 - HD3 PRO 23 1.75 +/- 0.00 100.000% * 99.8665% (0.49 10.0 10.00 6.31 79.77) = 100.000% kept HA1 GLY 40 - HD3 PRO 23 17.92 +/- 0.82 0.000% * 0.0686% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HD3 PRO 23 38.17 +/- 8.49 0.000% * 0.0341% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HD3 PRO 23 57.61 +/-10.82 0.000% * 0.0308% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.33, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.362, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HD2 PRO 23 18.12 +/- 1.62 86.860% * 79.4311% (0.37 0.02 0.02) = 96.230% kept HG2 GLN 56 - HD2 PRO 23 25.23 +/- 1.52 13.140% * 20.5689% (0.10 0.02 0.02) = 3.770% kept Distance limit 4.24 A violated in 20 structures by 13.44 A, eliminated. Peak unassigned. Peak 196 (2.21, 4.04, 51.25 ppm): 12 chemical-shift based assignments, quality = 0.47, support = 5.77, residual support = 79.8: O T HG2 PRO 23 - HD2 PRO 23 2.30 +/- 0.00 96.823% * 99.2761% (0.47 10.0 10.00 5.77 79.77) = 99.990% kept T HB2 MET 26 - HD2 PRO 23 4.31 +/- 0.52 2.940% * 0.3175% (0.15 1.0 10.00 0.02 28.83) = 0.010% HG LEU 68 - HD2 PRO 23 7.45 +/- 0.75 0.105% * 0.0318% (0.15 1.0 1.00 0.02 0.10) = 0.000% HG2 GLU- 3 - HD2 PRO 23 9.13 +/- 1.75 0.068% * 0.0386% (0.18 1.0 1.00 0.02 2.62) = 0.000% HB2 LEU 68 - HD2 PRO 23 8.06 +/- 0.56 0.058% * 0.0229% (0.11 1.0 1.00 0.02 0.10) = 0.000% HG3 GLU- 36 - HD2 PRO 23 14.81 +/- 1.17 0.002% * 0.0923% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HD2 PRO 23 12.89 +/- 0.51 0.003% * 0.0229% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HD2 PRO 23 19.01 +/- 0.89 0.000% * 0.0824% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 46 - HD2 PRO 23 16.23 +/- 1.52 0.001% * 0.0257% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HD2 PRO 23 22.02 +/- 4.50 0.001% * 0.0423% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HD2 PRO 23 23.64 +/- 2.70 0.000% * 0.0318% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HD2 PRO 23 25.00 +/- 6.08 0.000% * 0.0159% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 197 (1.94, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 6.37, residual support = 79.8: O T HG3 PRO 23 - HD2 PRO 23 2.91 +/- 0.00 99.928% * 99.0901% (0.17 10.0 10.00 6.37 79.77) = 100.000% kept HB2 LEU 71 - HD2 PRO 23 12.01 +/- 0.60 0.021% * 0.2803% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HD2 PRO 23 12.99 +/- 0.36 0.013% * 0.2109% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 23 11.39 +/- 0.64 0.030% * 0.0509% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HD2 PRO 23 16.71 +/- 0.91 0.003% * 0.1879% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 23 15.42 +/- 0.54 0.005% * 0.0991% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HD2 PRO 23 23.55 +/- 0.82 0.000% * 0.0808% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 198 (3.59, 3.59, 50.93 ppm): 1 diagonal assignment: * HD3 PRO 17 - HD3 PRO 17 (0.69) kept Peak 199 (3.85, 3.85, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 17 - HD2 PRO 17 (0.98) kept Peak 200 (1.99, 3.59, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.713, support = 6.06, residual support = 88.8: O T HG2 PRO 17 - HD3 PRO 17 2.47 +/- 0.27 99.861% * 99.1677% (0.71 10.0 10.00 6.06 88.76) = 100.000% kept HB ILE 9 - HD3 PRO 17 8.34 +/- 1.17 0.078% * 0.0740% (0.53 1.0 1.00 0.02 0.20) = 0.000% HB2 GLU- 19 - HD3 PRO 17 9.47 +/- 0.65 0.044% * 0.1025% (0.74 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 17 27.08 +/- 9.96 0.007% * 0.0874% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HD3 PRO 17 14.46 +/- 1.42 0.004% * 0.0470% (0.34 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 23 - HD3 PRO 17 21.53 +/- 0.86 0.000% * 0.2545% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD3 PRO 17 17.08 +/- 0.87 0.001% * 0.0556% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HD3 PRO 17 20.34 +/- 1.12 0.000% * 0.1103% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HD3 PRO 17 19.63 +/- 3.62 0.001% * 0.0285% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HD3 PRO 17 17.03 +/- 1.13 0.001% * 0.0255% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD3 PRO 17 20.16 +/- 0.81 0.000% * 0.0470% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 201 (1.82, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.785, support = 0.02, residual support = 0.02: T HB2 LEU 35 - HD3 PRO 17 12.61 +/- 1.02 35.517% * 52.2257% (0.81 10.00 0.02 0.02) = 81.567% kept HG LEU 35 - HD3 PRO 17 12.79 +/- 1.68 35.042% * 5.2226% (0.81 1.00 0.02 0.02) = 8.048% kept T HG2 LYS+ 32 - HD3 PRO 17 18.33 +/- 1.10 3.761% * 34.4676% (0.53 10.00 0.02 0.02) = 5.700% kept HB3 MET 46 - HD3 PRO 17 14.80 +/- 1.05 13.952% * 5.2809% (0.81 1.00 0.02 0.02) = 3.240% kept HB2 LEU 50 - HD3 PRO 17 15.67 +/- 1.95 11.728% * 2.8032% (0.43 1.00 0.02 0.02) = 1.446% kept Distance limit 3.51 A violated in 20 structures by 7.00 A, eliminated. Peak unassigned. Peak 202 (3.60, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 8.0, residual support = 88.8: O T HD3 PRO 17 - HD2 PRO 17 1.75 +/- 0.00 100.000% * 99.1260% (0.98 10.0 10.00 8.00 88.76) = 100.000% kept T HA LYS+ 32 - HD2 PRO 17 14.91 +/- 1.12 0.000% * 0.7592% (0.75 1.0 10.00 0.02 0.02) = 0.000% HA ALA 24 - HD2 PRO 17 20.86 +/- 1.29 0.000% * 0.0974% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HD2 PRO 17 25.07 +/- 1.08 0.000% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 203 (3.85, 3.59, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 8.0, residual support = 88.8: O T HD2 PRO 17 - HD3 PRO 17 1.75 +/- 0.00 99.996% * 99.5826% (0.81 10.0 10.00 8.00 88.76) = 100.000% kept HA VAL 39 - HD3 PRO 17 11.12 +/- 1.71 0.002% * 0.0377% (0.31 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HD3 PRO 17 19.50 +/- 5.44 0.001% * 0.0450% (0.37 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HD3 PRO 17 28.36 +/-10.50 0.000% * 0.0970% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HD3 PRO 17 15.07 +/- 1.45 0.000% * 0.0450% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - HD3 PRO 17 17.67 +/- 0.79 0.000% * 0.0199% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HD3 PRO 17 23.95 +/- 1.79 0.000% * 0.0839% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HD3 PRO 17 24.69 +/- 1.52 0.000% * 0.0176% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 PRO 17 43.23 +/-14.24 0.000% * 0.0224% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HD3 PRO 17 49.43 +/-13.49 0.000% * 0.0489% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.99, 3.85, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.853, support = 6.05, residual support = 88.8: O T HG2 PRO 17 - HD2 PRO 17 2.73 +/- 0.28 99.708% * 99.3954% (0.85 10.0 10.00 6.05 88.76) = 100.000% kept HB ILE 9 - HD2 PRO 17 8.49 +/- 1.12 0.188% * 0.0741% (0.64 1.0 1.00 0.02 0.20) = 0.000% QG MET 102 - HD2 PRO 17 26.88 +/- 9.72 0.053% * 0.0876% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HD2 PRO 17 10.40 +/- 0.34 0.035% * 0.1028% (0.88 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HD2 PRO 17 13.76 +/- 1.68 0.009% * 0.0471% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD2 PRO 17 17.21 +/- 0.90 0.002% * 0.0558% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HD2 PRO 17 20.42 +/- 1.14 0.001% * 0.1106% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 17 16.75 +/- 1.45 0.003% * 0.0255% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HD2 PRO 17 18.90 +/- 3.73 0.002% * 0.0286% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 17 20.04 +/- 1.00 0.001% * 0.0471% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HD2 PRO 17 21.87 +/- 0.85 0.000% * 0.0255% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.82, 3.85, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.868, support = 0.02, residual support = 0.02: HB2 LEU 35 - HD2 PRO 17 12.45 +/- 1.14 35.063% * 9.8545% (0.96 1.00 0.02 0.02) = 30.189% kept HG LEU 35 - HD2 PRO 17 12.77 +/- 1.78 31.914% * 9.8545% (0.96 1.00 0.02 0.02) = 27.478% kept T HG2 LYS+ 32 - HD2 PRO 17 17.98 +/- 1.34 3.870% * 65.0370% (0.64 10.00 0.02 0.02) = 21.993% kept HB3 MET 46 - HD2 PRO 17 14.14 +/- 1.35 16.811% * 9.9646% (0.98 1.00 0.02 0.02) = 14.636% kept HB2 LEU 50 - HD2 PRO 17 15.22 +/- 1.82 12.341% * 5.2894% (0.52 1.00 0.02 0.02) = 5.703% kept Distance limit 3.51 A violated in 20 structures by 6.83 A, eliminated. Peak unassigned. Peak 208 (4.63, 4.63, 62.58 ppm): 1 diagonal assignment: * HA PRO 17 - HA PRO 17 (0.85) kept Peak 209 (4.53, 4.53, 62.90 ppm): 1 diagonal assignment: * HA PRO 23 - HA PRO 23 (0.65) kept Peak 211 (1.85, 1.85, 27.31 ppm): 1 diagonal assignment: * HG3 PRO 17 - HG3 PRO 17 (1.00) kept Peak 212 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 17 - HG2 PRO 17 (1.00) kept Peak 213 (1.99, 1.85, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 88.8: O T HG2 PRO 17 - HG3 PRO 17 1.75 +/- 0.00 99.974% * 99.1725% (0.99 10.0 10.00 4.31 88.76) = 100.000% kept HB ILE 9 - HG3 PRO 17 7.98 +/- 1.13 0.015% * 0.0411% (0.41 1.0 1.00 0.02 0.20) = 0.000% HB2 GLU- 19 - HG3 PRO 17 9.00 +/- 0.76 0.007% * 0.0687% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG3 PRO 17 27.00 +/- 9.52 0.002% * 0.0526% (0.53 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 23 - HG3 PRO 17 20.50 +/- 1.35 0.000% * 0.4114% (0.41 1.0 10.00 0.02 0.02) = 0.000% HG3 MET 46 - HG3 PRO 17 13.53 +/- 1.70 0.001% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HG3 PRO 17 13.12 +/- 1.47 0.001% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG3 PRO 17 16.89 +/- 1.38 0.000% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG3 PRO 17 19.09 +/- 1.52 0.000% * 0.0801% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG3 PRO 17 16.44 +/- 1.17 0.000% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HG3 PRO 17 19.56 +/- 1.21 0.000% * 0.0647% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 214 (3.59, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.72, residual support = 88.8: O HD3 PRO 17 - HG3 PRO 17 2.70 +/- 0.26 99.993% * 99.3719% (0.87 10.0 1.00 5.72 88.76) = 100.000% kept T HA LYS+ 32 - HG3 PRO 17 14.15 +/- 1.36 0.006% * 0.4710% (0.41 1.0 10.00 0.02 0.02) = 0.000% HA ALA 24 - HG3 PRO 17 19.09 +/- 1.66 0.001% * 0.1058% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 PRO 17 23.49 +/- 1.51 0.000% * 0.0514% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 215 (3.85, 1.85, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 5.71, residual support = 88.8: O HD2 PRO 17 - HG3 PRO 17 2.48 +/- 0.27 99.979% * 99.2458% (0.99 10.0 1.00 5.71 88.76) = 100.000% kept T HA VAL 39 - HG3 PRO 17 11.76 +/- 1.71 0.011% * 0.3758% (0.38 1.0 10.00 0.02 0.02) = 0.000% QB SER 95 - HG3 PRO 17 18.92 +/- 5.26 0.004% * 0.0449% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HG3 PRO 17 15.51 +/- 1.84 0.002% * 0.0449% (0.45 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HG3 PRO 17 28.40 +/-10.09 0.001% * 0.0966% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 17 16.65 +/- 1.16 0.002% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HG3 PRO 17 22.43 +/- 2.10 0.000% * 0.0836% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HG3 PRO 17 23.00 +/- 1.80 0.000% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HG3 PRO 17 43.40 +/-13.76 0.000% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HG3 PRO 17 49.72 +/-13.08 0.000% * 0.0487% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 216 (1.85, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 88.8: O T HG3 PRO 17 - HG2 PRO 17 1.75 +/- 0.00 99.941% * 99.4565% (0.99 10.0 10.00 4.31 88.76) = 100.000% kept QB GLU- 98 - HG2 PRO 17 21.17 +/- 8.25 0.052% * 0.0199% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HG2 PRO 17 11.99 +/- 1.90 0.002% * 0.1001% (1.00 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 32 - HG2 PRO 17 13.73 +/- 1.53 0.001% * 0.1001% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 PRO 17 13.78 +/- 2.15 0.001% * 0.0649% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HG2 PRO 17 15.04 +/- 3.70 0.001% * 0.0488% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG LEU 35 - HG2 PRO 17 11.98 +/- 2.00 0.002% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 35 - HG2 PRO 17 12.09 +/- 1.29 0.001% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 PRO 17 16.13 +/- 2.19 0.000% * 0.0767% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG2 PRO 17 17.38 +/- 1.61 0.000% * 0.0528% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 PRO 17 22.46 +/- 1.92 0.000% * 0.0450% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 217 (3.85, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 88.8: O T HD2 PRO 17 - HG2 PRO 17 2.73 +/- 0.28 99.943% * 99.4988% (0.92 10.0 10.00 6.05 88.76) = 100.000% kept HA VAL 39 - HG2 PRO 17 11.82 +/- 1.75 0.028% * 0.0567% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HG2 PRO 17 19.17 +/- 5.28 0.019% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HG2 PRO 17 28.37 +/-10.07 0.003% * 0.0935% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HG2 PRO 17 15.75 +/- 1.72 0.004% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HG2 PRO 17 17.90 +/- 1.98 0.001% * 0.0213% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HG2 PRO 17 22.70 +/- 2.39 0.000% * 0.0740% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HG2 PRO 17 19.66 +/- 1.52 0.001% * 0.0213% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HG2 PRO 17 22.97 +/- 1.81 0.000% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HG2 PRO 17 43.30 +/-13.72 0.000% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HG2 PRO 17 49.60 +/-13.01 0.000% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.99, 1.99, 27.95 ppm): 1 diagonal assignment: * HG3 PRO 23 - HG3 PRO 23 (0.14) kept Peak 219 (2.21, 2.21, 27.95 ppm): 1 diagonal assignment: * HG2 PRO 23 - HG2 PRO 23 (0.96) kept Peak 220 (2.22, 1.99, 27.95 ppm): 9 chemical-shift based assignments, quality = 0.354, support = 4.99, residual support = 78.8: O T HG2 PRO 23 - HG3 PRO 23 1.75 +/- 0.00 89.780% * 83.9893% (0.36 10.0 10.00 5.02 79.77) = 98.056% kept T HB2 MET 26 - HG3 PRO 23 2.80 +/- 0.49 10.142% * 14.7418% (0.06 1.0 10.00 3.88 28.83) = 1.944% kept T HG LEU 68 - HG3 PRO 23 7.20 +/- 1.16 0.035% * 0.1474% (0.06 1.0 10.00 0.02 0.10) = 0.000% HG2 GLU- 3 - HG3 PRO 23 8.35 +/- 2.01 0.043% * 0.0187% (0.08 1.0 1.00 0.02 2.62) = 0.000% T HG3 GLU- 36 - HG3 PRO 23 15.61 +/- 1.14 0.000% * 0.6112% (0.26 1.0 10.00 0.02 0.02) = 0.000% T HG2 MET 46 - HG3 PRO 23 17.00 +/- 1.63 0.000% * 0.3461% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 PRO 23 19.62 +/- 0.99 0.000% * 0.0796% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HG3 PRO 23 22.09 +/- 4.82 0.000% * 0.0511% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG3 PRO 23 24.22 +/- 2.48 0.000% * 0.0147% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.97, 2.21, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.959, support = 5.02, residual support = 79.8: O T HG3 PRO 23 - HG2 PRO 23 1.75 +/- 0.00 99.904% * 98.7565% (0.96 10.0 10.00 5.02 79.77) = 100.000% kept T HB3 MET 26 - HG2 PRO 23 5.85 +/- 0.61 0.094% * 0.1527% (0.15 1.0 10.00 0.02 28.83) = 0.000% HB2 LYS+ 33 - HG2 PRO 23 12.09 +/- 0.69 0.001% * 0.0936% (0.91 1.0 1.00 0.02 0.02) = 0.000% T HB2 MET 46 - HG2 PRO 23 18.39 +/- 0.94 0.000% * 0.8267% (0.80 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 PRO 23 12.61 +/- 0.63 0.001% * 0.0196% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 PRO 23 16.78 +/- 0.59 0.000% * 0.0988% (0.96 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 PRO 23 20.20 +/- 0.85 0.000% * 0.0521% (0.51 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 222 (2.33, 2.21, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.6, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HG2 PRO 23 19.17 +/- 1.70 86.647% * 69.9400% (0.62 0.02 0.02) = 93.788% kept HG2 GLN 56 - HG2 PRO 23 26.62 +/- 1.59 13.353% * 30.0600% (0.27 0.02 0.02) = 6.212% kept Distance limit 3.28 A violated in 20 structures by 15.42 A, eliminated. Peak unassigned. Peak 223 (2.34, 1.99, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.296, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HG3 PRO 23 17.80 +/- 1.74 88.988% * 84.4078% (0.30 0.02 0.02) = 97.765% kept HG2 GLN 56 - HG3 PRO 23 25.74 +/- 1.62 11.012% * 15.5922% (0.06 0.02 0.02) = 2.235% kept Distance limit 3.25 A violated in 20 structures by 14.20 A, eliminated. Peak unassigned. Peak 224 (3.92, 1.99, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 5.91, residual support = 79.8: O T HD3 PRO 23 - HG3 PRO 23 2.30 +/- 0.00 99.953% * 99.3164% (0.35 10.0 10.00 5.91 79.77) = 100.000% kept HB3 SER 27 - HG3 PRO 23 8.47 +/- 0.63 0.044% * 0.0615% (0.22 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 36 - HG3 PRO 23 15.68 +/- 0.57 0.001% * 0.3803% (0.14 1.0 10.00 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 PRO 23 16.11 +/- 0.33 0.001% * 0.0978% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HG3 PRO 23 15.68 +/- 0.83 0.001% * 0.0137% (0.05 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG3 PRO 23 22.98 +/- 1.94 0.000% * 0.0958% (0.34 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HG3 PRO 23 24.67 +/- 1.33 0.000% * 0.0346% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 225 (4.04, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 6.37, residual support = 79.8: O T HD2 PRO 23 - HG3 PRO 23 2.91 +/- 0.00 99.999% * 99.8702% (0.36 10.0 10.00 6.37 79.77) = 100.000% kept HA1 GLY 40 - HG3 PRO 23 19.62 +/- 0.86 0.001% * 0.0648% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HG3 PRO 23 38.65 +/- 8.80 0.000% * 0.0309% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HG3 PRO 23 58.05 +/-10.91 0.000% * 0.0341% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 226 (3.92, 2.21, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.962, support = 5.32, residual support = 79.8: O T HD3 PRO 23 - HG2 PRO 23 2.87 +/- 0.00 99.921% * 99.6541% (0.96 10.0 10.00 5.32 79.77) = 100.000% kept HB3 SER 27 - HG2 PRO 23 10.04 +/- 0.72 0.060% * 0.0724% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HG2 PRO 23 16.10 +/- 0.44 0.003% * 0.0994% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 23 13.77 +/- 0.54 0.008% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 PRO 23 16.24 +/- 0.60 0.003% * 0.0277% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HG2 PRO 23 15.58 +/- 0.92 0.004% * 0.0197% (0.19 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG2 PRO 23 23.73 +/- 2.06 0.000% * 0.0864% (0.83 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HG2 PRO 23 25.50 +/- 1.47 0.000% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.04, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.77, residual support = 79.8: O T HD2 PRO 23 - HG2 PRO 23 2.30 +/- 0.00 100.000% * 99.8702% (0.96 10.0 10.00 5.77 79.77) = 100.000% kept HA1 GLY 40 - HG2 PRO 23 19.85 +/- 0.92 0.000% * 0.0648% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HG2 PRO 23 38.99 +/- 9.06 0.000% * 0.0309% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HG2 PRO 23 58.31 +/-11.17 0.000% * 0.0341% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 228 (5.01, 5.01, 55.13 ppm): 1 diagonal assignment: * HA PHE 16 - HA PHE 16 (0.80) kept Peak 229 (3.14, 5.01, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 6.06, residual support = 140.3: O T HB2 PHE 16 - HA PHE 16 2.57 +/- 0.08 99.999% * 99.9617% (0.78 10.0 10.00 6.06 140.33) = 100.000% kept HA VAL 73 - HA PHE 16 18.44 +/- 1.61 0.001% * 0.0383% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 230 (2.91, 5.01, 55.13 ppm): 9 chemical-shift based assignments, quality = 0.735, support = 6.38, residual support = 140.3: O T HB3 PHE 16 - HA PHE 16 2.48 +/- 0.08 99.997% * 99.3795% (0.74 10.0 10.00 6.38 140.33) = 100.000% kept HB2 ASP- 54 - HA PHE 16 21.44 +/- 4.47 0.001% * 0.0782% (0.58 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 16 20.80 +/- 0.94 0.000% * 0.0740% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 16 22.23 +/- 0.68 0.000% * 0.1055% (0.78 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA PHE 16 23.63 +/- 1.22 0.000% * 0.1039% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 16 24.71 +/- 1.82 0.000% * 0.1055% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 16 26.48 +/- 1.64 0.000% * 0.1055% (0.78 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA PHE 16 21.91 +/- 2.40 0.000% * 0.0240% (0.18 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 16 21.28 +/- 1.35 0.000% * 0.0240% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 231 (5.14, 5.14, 56.10 ppm): 1 diagonal assignment: * HA PHE 51 - HA PHE 51 (0.95) kept Peak 233 (2.95, 5.14, 56.10 ppm): 11 chemical-shift based assignments, quality = 0.955, support = 5.0, residual support = 160.4: O T HB2 PHE 51 - HA PHE 51 2.86 +/- 0.26 98.308% * 99.4567% (0.95 10.0 10.00 5.00 160.38) = 99.998% kept HE3 LYS+ 58 - HA PHE 51 6.40 +/- 0.83 1.240% * 0.0918% (0.88 1.0 1.00 0.02 80.67) = 0.001% HB2 ASP- 55 - HA PHE 51 7.54 +/- 0.88 0.434% * 0.0831% (0.80 1.0 1.00 0.02 8.96) = 0.000% HG2 MET 26 - HA PHE 51 18.31 +/- 1.25 0.002% * 0.0918% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 51 15.85 +/- 1.42 0.005% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 51 21.47 +/- 1.25 0.001% * 0.0918% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA PHE 51 18.29 +/- 2.73 0.003% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 51 15.86 +/- 0.92 0.004% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA PHE 51 20.48 +/- 4.08 0.002% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 51 44.95 +/-12.39 0.000% * 0.0992% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 51 19.90 +/- 0.77 0.001% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.71, 5.14, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.955, support = 5.0, residual support = 160.4: O T HB3 PHE 51 - HA PHE 51 2.79 +/- 0.24 99.986% * 99.8662% (0.95 10.0 10.00 5.00 160.38) = 100.000% kept HB2 TYR 5 - HA PHE 51 12.71 +/- 0.68 0.013% * 0.0198% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 93 - HA PHE 51 22.63 +/- 4.45 0.001% * 0.0800% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA PHE 51 22.24 +/- 0.51 0.000% * 0.0341% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 235 (4.52, 4.52, 58.05 ppm): 2 diagonal assignments: * HA PHE 91 - HA PHE 91 (0.56) kept HA TYR 100 - HA TYR 100 (0.04) kept Peak 236 (3.07, 4.52, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.699, support = 4.38, residual support = 86.1: O T HB2 PHE 91 - HA PHE 91 2.77 +/- 0.26 99.307% * 99.6016% (0.70 10.0 10.00 4.38 86.09) = 99.999% kept HD2 ARG+ 47 - HA PHE 91 11.89 +/- 4.62 0.607% * 0.0994% (0.70 1.0 1.00 0.02 0.02) = 0.001% HB2 ASN 12 - HA PHE 91 13.91 +/- 3.13 0.027% * 0.0942% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB2 ASN 12 - HA TYR 100 23.77 +/- 6.52 0.045% * 0.0152% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA TYR 100 19.48 +/- 4.69 0.010% * 0.0161% (0.11 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA PHE 91 23.49 +/- 2.65 0.000% * 0.0832% (0.58 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 100 23.31 +/- 5.80 0.002% * 0.0134% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 100 24.72 +/- 4.22 0.001% * 0.0160% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HA TYR 100 22.01 +/- 2.02 0.001% * 0.0085% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HA PHE 91 36.72 +/- 6.26 0.000% * 0.0524% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 237 (2.97, 4.52, 58.05 ppm): 16 chemical-shift based assignments, quality = 0.699, support = 4.36, residual support = 86.1: O T HB3 PHE 91 - HA PHE 91 2.62 +/- 0.23 99.558% * 99.5083% (0.70 10.0 10.00 4.36 86.09) = 100.000% kept HD3 ARG+ 47 - HA PHE 91 12.17 +/- 5.08 0.425% * 0.0339% (0.24 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 91 - HA TYR 100 19.50 +/- 4.61 0.005% * 0.1606% (0.11 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA PHE 91 15.40 +/- 2.71 0.005% * 0.0831% (0.58 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA TYR 100 21.51 +/- 4.63 0.001% * 0.0134% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 24.73 +/- 3.39 0.000% * 0.0524% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA PHE 91 21.57 +/- 3.48 0.001% * 0.0174% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA PHE 91 25.47 +/- 4.32 0.000% * 0.0446% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 100 33.92 +/- 8.85 0.001% * 0.0072% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HA PHE 91 23.58 +/- 2.41 0.000% * 0.0339% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 100 24.54 +/- 6.27 0.001% * 0.0055% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 31.36 +/- 7.68 0.001% * 0.0085% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 100 29.49 +/- 7.87 0.002% * 0.0028% (0.02 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 24.71 +/- 4.09 0.000% * 0.0055% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA TYR 100 23.14 +/- 1.90 0.000% * 0.0032% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 91 37.67 +/- 6.36 0.000% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 238 (2.91, 2.91, 39.93 ppm): 1 diagonal assignment: * HB3 PHE 16 - HB3 PHE 16 (0.84) kept Peak 239 (3.14, 3.14, 39.93 ppm): 1 diagonal assignment: * HB2 PHE 16 - HB2 PHE 16 (0.98) kept Peak 241 (3.14, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 5.31, residual support = 140.3: O T HB2 PHE 16 - HB3 PHE 16 1.75 +/- 0.00 100.000% * 99.9617% (0.89 10.0 10.00 5.31 140.33) = 100.000% kept HA VAL 73 - HB3 PHE 16 20.01 +/- 1.58 0.000% * 0.0383% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 242 (2.92, 3.14, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.949, support = 5.31, residual support = 140.3: O T HB3 PHE 16 - HB2 PHE 16 1.75 +/- 0.00 100.000% * 99.4102% (0.95 10.0 10.00 5.31 140.33) = 100.000% kept HB2 ASP- 54 - HB2 PHE 16 22.55 +/- 4.79 0.000% * 0.0666% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 PHE 16 22.48 +/- 0.67 0.000% * 0.1028% (0.98 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 PHE 16 21.56 +/- 0.81 0.000% * 0.0625% (0.60 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 PHE 16 23.70 +/- 1.45 0.000% * 0.0951% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 PHE 16 25.79 +/- 1.65 0.000% * 0.1028% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 PHE 16 27.12 +/- 1.53 0.000% * 0.1028% (0.98 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 PHE 16 21.98 +/- 1.36 0.000% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 PHE 16 22.96 +/- 2.49 0.000% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 243 (5.01, 2.91, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.899, support = 6.38, residual support = 140.3: O T HA PHE 16 - HB3 PHE 16 2.48 +/- 0.08 100.000% *100.0000% (0.90 10.0 10.00 6.38 140.33) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 244 (5.01, 3.14, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 6.06, residual support = 140.3: O T HA PHE 16 - HB2 PHE 16 2.57 +/- 0.08 100.000% *100.0000% (0.97 10.0 10.00 6.06 140.33) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.71, 2.71, 43.16 ppm): 1 diagonal assignment: * HB3 PHE 51 - HB3 PHE 51 (0.98) kept Peak 246 (2.94, 2.94, 43.16 ppm): 1 diagonal assignment: * HB2 PHE 51 - HB2 PHE 51 (0.92) kept Peak 247 (5.13, 2.71, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 5.0, residual support = 160.4: O T HA PHE 51 - HB3 PHE 51 2.79 +/- 0.24 99.906% * 99.8354% (0.88 10.0 10.00 5.00 160.38) = 100.000% kept HA LEU 7 - HB3 PHE 51 9.92 +/- 1.25 0.083% * 0.0380% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA THR 11 - HB3 PHE 51 14.31 +/- 1.41 0.008% * 0.0808% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA MET 46 - HB3 PHE 51 16.37 +/- 0.53 0.003% * 0.0458% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 248 (5.13, 2.94, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.852, support = 5.0, residual support = 160.4: O T HA PHE 51 - HB2 PHE 51 2.86 +/- 0.26 99.824% * 99.8354% (0.85 10.0 10.00 5.00 160.38) = 100.000% kept HA LEU 7 - HB2 PHE 51 9.75 +/- 1.52 0.157% * 0.0380% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA THR 11 - HB2 PHE 51 13.97 +/- 1.76 0.014% * 0.0808% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA MET 46 - HB2 PHE 51 16.02 +/- 1.04 0.004% * 0.0458% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 249 (3.07, 3.07, 39.28 ppm): 1 diagonal assignment: * HB2 PHE 91 - HB2 PHE 91 (0.71) kept Peak 250 (2.98, 2.98, 39.28 ppm): 2 diagonal assignments: * HB3 PHE 91 - HB3 PHE 91 (0.80) kept HB2 TYR 100 - HB2 TYR 100 (0.01) kept Peak 251 (2.98, 3.07, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.725, support = 3.94, residual support = 86.1: O T HB3 PHE 91 - HB2 PHE 91 1.75 +/- 0.00 98.676% * 99.4826% (0.72 10.0 10.00 3.94 86.09) = 99.999% kept HD3 ARG+ 47 - HB2 PHE 91 11.25 +/- 5.42 1.323% * 0.0553% (0.40 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 32 - HB2 PHE 91 14.53 +/- 3.04 0.001% * 0.1015% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HB2 TYR 100 - HB2 PHE 91 20.76 +/- 4.52 0.000% * 0.2341% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HB2 PHE 91 23.68 +/- 3.77 0.000% * 0.0764% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 PHE 91 24.64 +/- 4.75 0.000% * 0.0292% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 PHE 91 22.55 +/- 2.64 0.000% * 0.0208% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 252 (3.07, 2.98, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.94, residual support = 86.1: O T HB2 PHE 91 - HB3 PHE 91 1.75 +/- 0.00 99.013% * 98.1789% (0.79 10.0 10.00 3.94 86.09) = 99.999% kept HD2 ARG+ 47 - HB3 PHE 91 10.75 +/- 5.15 0.979% * 0.0997% (0.80 1.0 1.00 0.02 0.02) = 0.001% T HB2 ASN 12 - HB3 PHE 91 13.12 +/- 3.25 0.008% * 0.8497% (0.68 1.0 10.00 0.02 0.02) = 0.000% T HB2 PHE 91 - HB2 TYR 100 20.76 +/- 4.52 0.000% * 0.0564% (0.05 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 PHE 91 22.53 +/- 2.76 0.000% * 0.0962% (0.77 1.0 1.00 0.02 0.02) = 0.000% T HB2 TYR 107 - HB3 PHE 91 36.82 +/- 6.49 0.000% * 0.6988% (0.56 1.0 10.00 0.02 0.02) = 0.000% HB2 ASN 12 - HB2 TYR 100 24.65 +/- 6.41 0.000% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB2 TYR 100 23.83 +/- 6.39 0.000% * 0.0055% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HB2 TYR 100 21.22 +/- 2.09 0.000% * 0.0040% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB2 TYR 100 25.66 +/- 4.68 0.000% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 253 (4.36, 4.36, 60.31 ppm): 1 diagonal assignment: * HA VAL 4 - HA VAL 4 (0.79) kept Peak 256 (1.70, 4.36, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.5, residual support = 93.6: O T HB VAL 4 - HA VAL 4 2.69 +/- 0.26 99.996% * 99.5946% (0.57 10.0 10.00 4.50 93.62) = 100.000% kept HG LEU 37 - HA VAL 4 16.34 +/- 1.15 0.002% * 0.0475% (0.27 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA VAL 4 17.94 +/- 0.99 0.001% * 0.0384% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 92 - HA VAL 4 25.79 +/- 3.51 0.000% * 0.0872% (0.50 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - HA VAL 4 41.32 +/-10.77 0.000% * 0.1058% (0.60 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HA VAL 4 65.29 +/-11.82 0.000% * 0.0633% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 4 68.33 +/-11.68 0.000% * 0.0633% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.70, 4.36, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.845, support = 4.85, residual support = 93.6: O T QG2 VAL 4 - HA VAL 4 2.98 +/- 0.22 98.615% * 98.6917% (0.84 10.0 10.00 4.85 93.62) = 99.999% kept QG2 VAL 73 - HA VAL 4 6.62 +/- 0.75 1.256% * 0.1002% (0.86 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 79 - HA VAL 4 9.58 +/- 0.75 0.117% * 0.0987% (0.84 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 57 - HA VAL 4 16.92 +/- 1.39 0.004% * 0.9869% (0.84 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 4 15.72 +/- 0.75 0.006% * 0.0337% (0.29 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HA VAL 4 18.47 +/- 0.55 0.002% * 0.0887% (0.76 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.63, 4.36, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.868, support = 5.39, residual support = 89.8: O T QG1 VAL 4 - HA VAL 4 2.27 +/- 0.19 93.029% * 53.5263% (0.88 10.0 10.00 5.32 93.62) = 93.937% kept T QB ALA 24 - HA VAL 4 3.87 +/- 0.50 6.922% * 46.4303% (0.76 1.0 10.00 6.44 29.87) = 6.063% kept QD1 LEU 31 - HA VAL 4 8.80 +/- 0.95 0.044% * 0.0133% (0.22 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 48 - HA VAL 4 12.28 +/- 0.86 0.005% * 0.0201% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 4 15.72 +/- 0.75 0.001% * 0.0100% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 259 (1.69, 1.69, 35.72 ppm): 1 diagonal assignment: * HB VAL 4 - HB VAL 4 (0.20) kept Peak 262 (0.70, 1.69, 35.72 ppm): 6 chemical-shift based assignments, quality = 0.438, support = 4.42, residual support = 93.6: O T QG2 VAL 4 - HB VAL 4 2.13 +/- 0.01 99.957% * 99.5815% (0.44 10.0 10.00 4.42 93.62) = 100.000% kept QG2 VAL 73 - HB VAL 4 8.23 +/- 0.81 0.036% * 0.1007% (0.44 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 79 - HB VAL 4 11.08 +/- 0.73 0.006% * 0.0996% (0.44 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HB VAL 4 18.46 +/- 1.36 0.000% * 0.0996% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 16.48 +/- 0.57 0.000% * 0.0338% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 4 19.62 +/- 0.48 0.000% * 0.0849% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 264 (0.63, 1.69, 35.72 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 4.57, residual support = 93.6: O T QG1 VAL 4 - HB VAL 4 2.13 +/- 0.01 99.711% * 99.8354% (0.45 10.0 10.00 4.57 93.62) = 100.000% kept QB ALA 24 - HB VAL 4 5.88 +/- 0.60 0.277% * 0.0897% (0.40 1.0 1.00 0.02 29.87) = 0.000% QD1 LEU 31 - HB VAL 4 10.23 +/- 0.98 0.011% * 0.0223% (0.10 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 48 - HB VAL 4 13.62 +/- 0.90 0.002% * 0.0341% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 16.48 +/- 0.57 0.000% * 0.0185% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 265 (4.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.401, support = 4.5, residual support = 93.6: O T HA VAL 4 - HB VAL 4 2.69 +/- 0.26 99.921% * 99.5568% (0.40 10.0 10.00 4.50 93.62) = 100.000% kept HB2 SER 67 - HB VAL 4 10.52 +/- 1.15 0.030% * 0.1071% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 69 - HB VAL 4 10.31 +/- 0.57 0.034% * 0.0277% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 4 16.38 +/- 1.40 0.002% * 0.0848% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 4 15.58 +/- 0.91 0.003% * 0.0343% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB VAL 4 14.57 +/- 0.63 0.004% * 0.0171% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB VAL 4 15.24 +/- 0.83 0.003% * 0.0220% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - HB VAL 4 17.28 +/- 0.84 0.002% * 0.0417% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HB VAL 4 19.31 +/- 1.64 0.001% * 0.0628% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB VAL 4 49.38 +/-12.01 0.000% * 0.0456% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 266 (0.63, 0.63, 62.90 ppm): 1 diagonal assignment: * QG1 VAL 4 - QG1 VAL 4 (1.00) kept Peak 267 (1.69, 0.63, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.57, residual support = 93.6: O T HB VAL 4 - QG1 VAL 4 2.13 +/- 0.01 99.996% * 99.6019% (0.61 10.0 10.00 4.57 93.62) = 100.000% kept HG LEU 37 - QG1 VAL 4 12.26 +/- 0.93 0.003% * 0.0457% (0.28 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - QG1 VAL 4 14.73 +/- 0.80 0.001% * 0.0366% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 92 - QG1 VAL 4 21.44 +/- 2.87 0.000% * 0.0864% (0.53 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - QG1 VAL 4 34.07 +/- 8.93 0.000% * 0.1062% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QG1 VAL 4 53.99 +/-10.09 0.000% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QG1 VAL 4 56.51 +/- 9.97 0.000% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 268 (0.70, 0.63, 62.90 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.01, residual support = 93.6: O T QG2 VAL 4 - QG1 VAL 4 2.05 +/- 0.05 99.812% * 99.2720% (0.97 10.0 10.00 5.01 93.62) = 100.000% kept QG2 VAL 73 - QG1 VAL 4 6.31 +/- 0.70 0.161% * 0.1008% (0.98 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 79 - QG1 VAL 4 8.53 +/- 0.83 0.024% * 0.0993% (0.97 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 4 12.70 +/- 0.68 0.002% * 0.3394% (0.33 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 57 - QG1 VAL 4 14.88 +/- 0.99 0.001% * 0.0993% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - QG1 VAL 4 15.38 +/- 0.58 0.001% * 0.0892% (0.87 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 269 (4.36, 0.63, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.32, residual support = 93.6: O T HA VAL 4 - QG1 VAL 4 2.27 +/- 0.19 99.897% * 99.5383% (0.87 10.0 10.00 5.32 93.62) = 100.000% kept HB2 SER 67 - QG1 VAL 4 8.57 +/- 0.55 0.042% * 0.1125% (0.98 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 69 - QG1 VAL 4 8.79 +/- 0.46 0.038% * 0.0319% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - QG1 VAL 4 13.07 +/- 1.01 0.003% * 0.0919% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG1 VAL 4 12.53 +/- 0.35 0.004% * 0.0391% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - QG1 VAL 4 13.30 +/- 0.43 0.003% * 0.0472% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - QG1 VAL 4 11.51 +/- 0.42 0.007% * 0.0201% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - QG1 VAL 4 15.79 +/- 1.45 0.001% * 0.0604% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - QG1 VAL 4 12.27 +/- 0.37 0.005% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QG1 VAL 4 40.49 +/- 9.80 0.000% * 0.0431% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 270 (0.71, 0.71, 61.60 ppm): 1 diagonal assignment: * QG2 VAL 4 - QG2 VAL 4 (1.00) kept Peak 271 (0.64, 0.71, 61.60 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.01, residual support = 93.6: O T QG1 VAL 4 - QG2 VAL 4 2.05 +/- 0.05 99.539% * 99.8117% (0.97 10.0 10.00 5.01 93.62) = 100.000% kept QB ALA 24 - QG2 VAL 4 5.20 +/- 0.42 0.445% * 0.0751% (0.73 1.0 1.00 0.02 29.87) = 0.000% QD1 LEU 31 - QG2 VAL 4 9.47 +/- 0.82 0.013% * 0.0388% (0.38 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 48 - QG2 VAL 4 12.30 +/- 0.78 0.002% * 0.0544% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG2 VAL 4 14.72 +/- 0.66 0.001% * 0.0200% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.69, 0.71, 61.60 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.42, residual support = 93.6: O T HB VAL 4 - QG2 VAL 4 2.13 +/- 0.01 99.998% * 99.6019% (0.61 10.0 10.00 4.42 93.62) = 100.000% kept HG LEU 37 - QG2 VAL 4 14.59 +/- 0.95 0.001% * 0.0457% (0.28 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - QG2 VAL 4 16.98 +/- 0.83 0.000% * 0.0366% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 92 - QG2 VAL 4 23.34 +/- 2.92 0.000% * 0.0864% (0.53 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - QG2 VAL 4 35.21 +/- 9.41 0.000% * 0.1062% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QG2 VAL 4 55.19 +/-10.23 0.000% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QG2 VAL 4 57.73 +/-10.04 0.000% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.36, 0.71, 61.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.85, residual support = 93.6: O T HA VAL 4 - QG2 VAL 4 2.98 +/- 0.22 99.675% * 99.5722% (0.92 10.0 10.00 4.85 93.62) = 100.000% kept HB2 SER 67 - QG2 VAL 4 9.27 +/- 0.53 0.120% * 0.1020% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 69 - QG2 VAL 4 9.05 +/- 0.41 0.145% * 0.0240% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - QG2 VAL 4 14.50 +/- 1.00 0.008% * 0.0783% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - QG2 VAL 4 12.59 +/- 0.42 0.019% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 VAL 4 13.58 +/- 0.32 0.012% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - QG2 VAL 4 13.62 +/- 0.45 0.011% * 0.0240% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - QG2 VAL 4 16.92 +/- 1.47 0.004% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - QG2 VAL 4 15.42 +/- 0.41 0.005% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QG2 VAL 4 41.76 +/-10.25 0.000% * 0.0484% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 274 (3.88, 3.88, 22.78 ppm): 2 diagonal assignments: * HA VAL 38 - HA VAL 38 (0.64) kept HB3 SER 45 - HB3 SER 45 (0.23) kept Peak 275 (2.06, 3.88, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 4.5, residual support = 124.5: O T HB VAL 38 - HA VAL 38 3.00 +/- 0.04 95.464% * 98.7344% (0.72 10.0 10.00 4.50 124.55) = 99.999% kept QB MET 18 - HA VAL 38 5.89 +/- 1.48 3.812% * 0.0218% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB VAL 43 - HA VAL 38 8.92 +/- 1.29 0.228% * 0.0494% (0.36 1.0 1.00 0.02 0.84) = 0.000% HB VAL 43 - HB3 SER 45 7.96 +/- 0.44 0.298% * 0.0153% (0.11 1.0 1.00 0.02 22.14) = 0.000% T HB VAL 38 - HB3 SER 45 13.91 +/- 0.67 0.010% * 0.3064% (0.22 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 97 - HB3 SER 45 16.85 +/- 5.80 0.021% * 0.1055% (0.08 1.0 10.00 0.02 0.02) = 0.000% QG MET 96 - HB3 SER 45 14.56 +/- 5.35 0.114% * 0.0128% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 38 20.93 +/- 5.07 0.004% * 0.3398% (0.25 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA VAL 38 13.50 +/- 0.51 0.012% * 0.0987% (0.72 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA VAL 38 18.43 +/- 4.27 0.007% * 0.0413% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 SER 45 14.65 +/- 1.25 0.008% * 0.0306% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HB3 SER 45 13.79 +/- 1.45 0.013% * 0.0193% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 38 18.24 +/- 1.39 0.002% * 0.0623% (0.45 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HB3 SER 45 15.18 +/- 1.13 0.006% * 0.0068% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA VAL 38 26.53 +/- 1.21 0.000% * 0.1016% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 SER 45 22.94 +/- 0.94 0.001% * 0.0315% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA VAL 38 53.72 +/-11.62 0.000% * 0.0170% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB3 SER 45 53.21 +/- 9.80 0.000% * 0.0053% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.00, 3.88, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 4.65, residual support = 124.5: O T QG1 VAL 38 - HA VAL 38 2.38 +/- 0.12 98.578% * 95.0259% (0.80 10.0 10.00 4.65 124.55) = 99.995% kept T QG1 VAL 43 - HA VAL 38 6.50 +/- 0.44 0.255% * 0.9314% (0.78 1.0 10.00 0.02 0.84) = 0.003% T QG2 THR 41 - HB3 SER 45 6.13 +/- 1.47 0.734% * 0.1006% (0.08 1.0 10.00 0.02 1.29) = 0.001% T QG2 THR 10 - HA VAL 38 8.58 +/- 1.28 0.075% * 0.9490% (0.80 1.0 10.00 0.02 0.02) = 0.001% T QG1 VAL 43 - HB3 SER 45 7.00 +/- 0.49 0.180% * 0.2891% (0.24 1.0 10.00 0.02 22.14) = 0.001% T QG2 THR 10 - HB3 SER 45 8.27 +/- 1.13 0.087% * 0.2945% (0.25 1.0 10.00 0.02 1.13) = 0.000% T QG2 THR 62 - HB3 SER 45 11.35 +/- 2.45 0.018% * 0.2142% (0.18 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 41 - HA VAL 38 8.18 +/- 0.48 0.067% * 0.0324% (0.27 1.0 1.00 0.02 0.02) = 0.000% T QG1 VAL 38 - HB3 SER 45 13.19 +/- 0.62 0.004% * 0.2949% (0.25 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 62 - HA VAL 38 17.98 +/- 1.90 0.001% * 0.6900% (0.58 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 106 - HA VAL 38 30.26 +/- 7.67 0.000% * 0.8989% (0.76 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 106 - HB3 SER 45 30.34 +/- 5.87 0.000% * 0.2790% (0.24 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.89, 3.88, 22.78 ppm): 16 chemical-shift based assignments, quality = 0.796, support = 4.51, residual support = 124.2: O T QG2 VAL 38 - HA VAL 38 2.49 +/- 0.18 97.427% * 71.1542% (0.80 10.0 10.00 4.50 124.55) = 99.114% kept T QG1 VAL 39 - HA VAL 38 4.74 +/- 0.25 2.318% * 26.7050% (0.30 1.0 10.00 5.51 84.60) = 0.885% kept T QG2 THR 10 - HA VAL 38 8.58 +/- 1.28 0.072% * 0.5955% (0.67 1.0 10.00 0.02 0.02) = 0.001% T QG2 THR 10 - HB3 SER 45 8.27 +/- 1.13 0.091% * 0.1848% (0.21 1.0 10.00 0.02 1.13) = 0.000% T QG1 VAL 39 - HB3 SER 45 9.12 +/- 1.01 0.055% * 0.0829% (0.09 1.0 10.00 0.02 0.02) = 0.000% T QD1 LEU 7 - HA VAL 38 11.89 +/- 1.04 0.009% * 0.2925% (0.33 1.0 10.00 0.02 0.02) = 0.000% T QG2 VAL 38 - HB3 SER 45 12.93 +/- 0.83 0.006% * 0.2208% (0.25 1.0 10.00 0.02 0.02) = 0.000% T QG1 VAL 97 - HA VAL 38 17.59 +/- 4.42 0.004% * 0.2670% (0.30 1.0 10.00 0.02 0.02) = 0.000% T QG1 VAL 97 - HB3 SER 45 14.76 +/- 4.83 0.009% * 0.0829% (0.09 1.0 10.00 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 38 16.77 +/- 1.06 0.001% * 0.1584% (0.18 1.0 10.00 0.02 0.02) = 0.000% T QD1 LEU 7 - HB3 SER 45 15.91 +/- 0.82 0.002% * 0.0908% (0.10 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 38 14.71 +/- 0.85 0.002% * 0.0267% (0.30 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 50 - HB3 SER 45 16.67 +/- 0.54 0.001% * 0.0492% (0.06 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 SER 45 15.03 +/- 0.54 0.002% * 0.0083% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 38 44.61 +/- 9.90 0.000% * 0.0617% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 SER 45 44.18 +/- 8.26 0.000% * 0.0192% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 279 (3.87, 3.87, 63.22 ppm): 1 diagonal assignment: * HA VAL 39 - HA VAL 39 (0.83) kept Peak 281 (0.84, 3.87, 63.22 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 4.49, residual support = 95.1: O T QG2 VAL 39 - HA VAL 39 2.56 +/- 0.30 89.113% * 56.1283% (0.80 10.0 10.00 4.51 96.07) = 98.997% kept T QG2 THR 10 - HA VAL 39 5.85 +/- 1.45 1.207% * 41.5249% (0.59 1.0 10.00 2.68 1.94) = 0.992% kept QG2 ILE 9 - HA VAL 39 5.11 +/- 2.37 8.878% * 0.0548% (0.78 1.0 1.00 0.02 0.02) = 0.010% QD2 LEU 37 - HA VAL 39 6.23 +/- 0.53 0.552% * 0.0289% (0.41 1.0 1.00 0.02 25.76) = 0.000% T QG2 VAL 84 - HA VAL 39 11.18 +/- 0.93 0.023% * 0.5920% (0.85 1.0 10.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA VAL 39 7.70 +/- 1.02 0.166% * 0.0496% (0.71 1.0 1.00 0.02 0.02) = 0.000% T QG1 VAL 84 - HA VAL 39 12.05 +/- 0.92 0.013% * 0.5321% (0.76 1.0 10.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA VAL 39 10.21 +/- 1.02 0.035% * 0.0588% (0.84 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 68 - HA VAL 39 13.85 +/- 0.50 0.005% * 0.3359% (0.48 1.0 10.00 0.02 0.02) = 0.000% T HG LEU 71 - HA VAL 39 20.47 +/- 1.12 0.000% * 0.5477% (0.78 1.0 10.00 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 39 16.38 +/- 1.10 0.002% * 0.1321% (0.19 1.0 10.00 0.02 0.02) = 0.000% QD2 LEU 61 - HA VAL 39 15.12 +/- 2.35 0.006% * 0.0148% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.03 A, kept. Peak 282 (0.92, 3.87, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.787, support = 4.57, residual support = 94.5: O T QG1 VAL 39 - HA VAL 39 2.41 +/- 0.36 88.259% * 45.5992% (0.80 10.0 10.00 4.59 96.07) = 95.995% kept T QG2 VAL 38 - HA VAL 39 3.66 +/- 0.30 10.334% * 10.7319% (0.19 1.0 10.00 5.12 84.60) = 2.645% kept T QG2 THR 10 - HA VAL 39 5.85 +/- 1.45 1.322% * 43.1116% (0.76 1.0 10.00 2.68 1.94) = 1.359% kept QD1 LEU 37 - HA VAL 39 8.12 +/- 0.50 0.077% * 0.0418% (0.74 1.0 1.00 0.02 25.76) = 0.000% T QG1 VAL 97 - HA VAL 39 16.57 +/- 4.31 0.005% * 0.4560% (0.80 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 39 14.74 +/- 0.86 0.002% * 0.0456% (0.80 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HA VAL 39 20.29 +/- 1.37 0.000% * 0.0065% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA VAL 39 23.67 +/- 1.23 0.000% * 0.0074% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.01 A, kept. Peak 283 (1.87, 3.87, 63.22 ppm): 11 chemical-shift based assignments, quality = 0.617, support = 5.05, residual support = 96.1: O T HB VAL 39 - HA VAL 39 2.84 +/- 0.26 99.589% * 98.4442% (0.62 10.0 10.00 5.05 96.07) = 99.999% kept T HG3 PRO 17 - HA VAL 39 11.76 +/- 1.71 0.032% * 0.7133% (0.45 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 101 - HA VAL 39 21.14 +/- 6.95 0.225% * 0.0660% (0.41 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 32 - HA VAL 39 9.69 +/- 0.70 0.074% * 0.0660% (0.41 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 39 18.01 +/- 5.16 0.028% * 0.1176% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HA VAL 39 11.17 +/- 1.02 0.036% * 0.0660% (0.41 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA VAL 39 15.38 +/- 3.28 0.010% * 0.0877% (0.55 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HA VAL 39 16.47 +/- 2.45 0.004% * 0.1353% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA VAL 39 21.43 +/- 1.48 0.001% * 0.1176% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 39 23.95 +/- 0.88 0.000% * 0.1356% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HA VAL 39 23.50 +/- 1.48 0.000% * 0.0509% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 284 (2.06, 2.06, 33.13 ppm): 2 diagonal assignments: * HB VAL 38 - HB VAL 38 (0.79) kept HB VAL 97 - HB VAL 97 (0.04) kept Peak 285 (1.87, 1.87, 33.13 ppm): 1 diagonal assignment: * HB VAL 39 - HB VAL 39 (0.36) kept Peak 286 (0.84, 1.87, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.463, support = 4.8, residual support = 91.9: O T QG2 VAL 39 - HB VAL 39 2.11 +/- 0.01 82.191% * 65.1856% (0.47 10.0 10.00 4.95 96.07) = 95.595% kept T QG2 THR 10 - HB VAL 39 4.66 +/- 1.87 7.173% * 34.3257% (0.35 1.0 10.00 1.42 1.94) = 4.393% kept QG2 ILE 9 - HB VAL 39 4.86 +/- 2.31 10.411% * 0.0636% (0.46 1.0 1.00 0.02 0.02) = 0.012% QD2 LEU 37 - HB VAL 39 6.41 +/- 0.50 0.120% * 0.0335% (0.24 1.0 1.00 0.02 25.76) = 0.000% QD1 ILE 9 - HB VAL 39 7.47 +/- 1.28 0.061% * 0.0576% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 39 9.05 +/- 1.14 0.015% * 0.0683% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB VAL 39 9.24 +/- 0.81 0.015% * 0.0688% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB VAL 39 10.08 +/- 0.86 0.009% * 0.0618% (0.44 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 39 12.85 +/- 0.60 0.002% * 0.0390% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB VAL 39 13.25 +/- 2.39 0.002% * 0.0172% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 39 18.51 +/- 1.12 0.000% * 0.0636% (0.46 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 39 15.27 +/- 1.19 0.001% * 0.0153% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 287 (0.92, 1.87, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.467, support = 5.06, residual support = 91.0: O T QG1 VAL 39 - HB VAL 39 2.11 +/- 0.01 91.184% * 59.6516% (0.47 10.0 10.00 5.26 96.07) = 94.565% kept T QG2 THR 10 - HB VAL 39 4.66 +/- 1.87 7.787% * 40.1421% (0.44 1.0 10.00 1.42 1.94) = 5.434% kept QG2 VAL 38 - HB VAL 39 4.72 +/- 0.51 0.986% * 0.0140% (0.11 1.0 1.00 0.02 84.60) = 0.000% QD1 LEU 37 - HB VAL 39 8.04 +/- 0.72 0.039% * 0.0547% (0.43 1.0 1.00 0.02 25.76) = 0.000% QG1 VAL 97 - HB VAL 39 15.82 +/- 3.65 0.002% * 0.0597% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB VAL 39 13.48 +/- 0.95 0.001% * 0.0597% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HB VAL 39 18.60 +/- 1.25 0.000% * 0.0085% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 39 22.64 +/- 1.52 0.000% * 0.0097% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.01, 2.06, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 4.21, residual support = 124.0: O T QG1 VAL 38 - HB VAL 38 2.13 +/- 0.01 98.901% * 66.5097% (0.79 10.0 10.00 4.23 124.55) = 99.583% kept T QG1 VAL 43 - HB VAL 38 4.83 +/- 0.43 0.873% * 31.5573% (0.74 1.0 10.00 1.01 0.84) = 0.417% QG2 THR 10 - HB VAL 38 6.92 +/- 1.28 0.150% * 0.0678% (0.81 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 38 7.79 +/- 0.41 0.044% * 0.0169% (0.20 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 62 - HB VAL 38 15.67 +/- 1.84 0.001% * 0.5668% (0.67 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - HB VAL 97 15.78 +/- 3.65 0.003% * 0.1551% (0.18 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 62 - HB VAL 97 17.60 +/- 6.01 0.001% * 0.1297% (0.15 1.0 10.00 0.02 0.02) = 0.000% T QG1 VAL 38 - HB VAL 97 17.64 +/- 3.95 0.001% * 0.1522% (0.18 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 97 15.28 +/- 4.88 0.022% * 0.0039% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 97 14.91 +/- 3.20 0.003% * 0.0143% (0.17 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 106 - HB VAL 38 30.49 +/- 7.34 0.000% * 0.6725% (0.80 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 106 - HB VAL 97 23.69 +/- 2.91 0.000% * 0.1539% (0.18 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 289 (3.89, 2.06, 33.13 ppm): 24 chemical-shift based assignments, quality = 0.796, support = 4.51, residual support = 124.3: O T HA VAL 38 - HB VAL 38 3.00 +/- 0.04 88.923% * 91.6443% (0.80 10.0 10.00 4.50 124.55) = 99.425% kept HA VAL 39 - HB VAL 38 4.66 +/- 0.22 6.764% * 6.9595% (0.22 1.0 1.00 5.41 84.60) = 0.574% kept HA LYS+ 33 - HB VAL 38 8.00 +/- 0.39 0.260% * 0.0925% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HB VAL 97 6.38 +/- 1.66 3.200% * 0.0047% (0.04 1.0 1.00 0.02 1.17) = 0.000% T HB3 SER 45 - HB VAL 38 13.91 +/- 0.67 0.010% * 0.5981% (0.52 1.0 10.00 0.02 0.02) = 0.000% HB THR 41 - HB VAL 38 8.19 +/- 0.40 0.231% * 0.0206% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 97 19.87 +/- 8.50 0.416% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HB3 SER 45 - HB VAL 97 16.85 +/- 5.80 0.020% * 0.1368% (0.12 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 38 - HB VAL 97 20.93 +/- 5.07 0.004% * 0.2097% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 38 14.16 +/- 0.49 0.008% * 0.0486% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 97 17.86 +/- 5.93 0.019% * 0.0212% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB VAL 97 18.91 +/- 5.83 0.080% * 0.0047% (0.04 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 38 11.88 +/- 0.79 0.025% * 0.0143% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 38 15.71 +/- 0.74 0.005% * 0.0598% (0.52 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HB VAL 38 17.13 +/- 3.77 0.013% * 0.0206% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 38 18.77 +/- 1.01 0.002% * 0.0486% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB VAL 97 19.56 +/- 5.01 0.008% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 97 24.60 +/- 7.49 0.004% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 38 18.91 +/- 1.02 0.002% * 0.0162% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 97 22.83 +/- 5.85 0.002% * 0.0137% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 97 28.65 +/- 6.55 0.004% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 97 23.55 +/- 5.52 0.002% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 38 39.37 +/- 9.78 0.000% * 0.0415% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 97 31.87 +/- 3.54 0.000% * 0.0095% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 290 (3.87, 1.87, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.491, support = 5.0, residual support = 94.8: O T HA VAL 39 - HB VAL 39 2.84 +/- 0.26 84.780% * 87.4480% (0.49 10.0 10.00 5.05 96.07) = 97.839% kept HB THR 41 - HB VAL 39 4.38 +/- 1.27 13.560% * 12.0720% (0.50 1.0 1.00 2.74 39.49) = 2.160% kept HA VAL 38 - HB VAL 39 5.84 +/- 0.32 1.333% * 0.0155% (0.09 1.0 1.00 0.02 84.60) = 0.000% HA LYS+ 33 - HB VAL 39 7.91 +/- 0.52 0.238% * 0.0196% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB VAL 39 10.20 +/- 1.11 0.054% * 0.0641% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HB VAL 39 15.66 +/- 3.13 0.008% * 0.0882% (0.50 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB VAL 39 12.10 +/- 1.87 0.022% * 0.0331% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 39 17.55 +/- 0.84 0.002% * 0.0641% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 39 20.86 +/- 0.92 0.001% * 0.0737% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HB VAL 39 16.59 +/- 1.05 0.002% * 0.0155% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB VAL 39 23.70 +/- 5.46 0.001% * 0.0272% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 39 38.76 +/- 9.17 0.000% * 0.0791% (0.44 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 295 (0.89, 0.89, 62.90 ppm): 2 diagonal assignments: * QG2 VAL 38 - QG2 VAL 38 (0.93) kept QG1 VAL 97 - QG1 VAL 97 (0.02) kept Peak 296 (1.00, 1.00, 63.22 ppm): 3 diagonal assignments: * QG1 VAL 38 - QG1 VAL 38 (1.00) kept QG2 THR 106 - QG2 THR 106 (0.85) kept QG2 THR 62 - QG2 THR 62 (0.47) kept Peak 297 (2.06, 1.00, 63.22 ppm): 27 chemical-shift based assignments, quality = 0.921, support = 4.23, residual support = 124.5: O T HB VAL 38 - QG1 VAL 38 2.13 +/- 0.01 97.215% * 95.1585% (0.92 10.0 10.00 4.23 124.55) = 99.995% kept T QB MET 18 - QG1 VAL 38 4.44 +/- 0.91 2.141% * 0.1805% (0.17 1.0 10.00 0.02 0.02) = 0.004% T HB VAL 43 - QG1 VAL 38 7.27 +/- 0.82 0.085% * 0.5018% (0.49 1.0 10.00 0.02 0.84) = 0.000% HG3 GLN 49 - QG2 THR 62 7.94 +/- 2.42 0.500% * 0.0373% (0.36 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 43 - QG2 THR 62 11.65 +/- 2.56 0.010% * 0.3454% (0.33 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QG1 VAL 38 9.30 +/- 0.65 0.016% * 0.0952% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 THR 62 9.86 +/- 0.96 0.013% * 0.0655% (0.63 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 38 - QG2 THR 62 15.67 +/- 1.84 0.001% * 0.6551% (0.63 1.0 10.00 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 THR 62 11.53 +/- 1.92 0.007% * 0.0671% (0.65 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 97 - QG2 THR 62 17.60 +/- 6.01 0.001% * 0.1973% (0.19 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 97 - QG1 VAL 38 17.64 +/- 3.95 0.001% * 0.2866% (0.28 1.0 10.00 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 THR 106 38.37 +/-10.44 0.002% * 0.0902% (0.87 1.0 1.00 0.02 0.02) = 0.000% T QB MET 18 - QG2 THR 62 14.97 +/- 2.08 0.001% * 0.1243% (0.12 1.0 10.00 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 62 15.72 +/- 5.51 0.003% * 0.0242% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 38 14.44 +/- 1.24 0.001% * 0.0542% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG1 VAL 38 15.62 +/- 3.22 0.002% * 0.0352% (0.34 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 38 - QG2 THR 106 30.49 +/- 7.34 0.000% * 0.8804% (0.85 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 97 - QG2 THR 106 23.69 +/- 2.91 0.000% * 0.2652% (0.26 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 43 - QG2 THR 106 30.53 +/- 5.84 0.000% * 0.4642% (0.45 1.0 10.00 0.02 0.02) = 0.000% T QB MET 18 - QG2 THR 106 28.36 +/- 7.80 0.000% * 0.1670% (0.16 1.0 10.00 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 38 20.96 +/- 0.88 0.000% * 0.0975% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 106 17.52 +/- 1.66 0.000% * 0.0129% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 THR 106 32.01 +/- 6.54 0.000% * 0.0880% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 THR 106 33.99 +/- 8.03 0.000% * 0.0502% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 106 22.26 +/- 2.10 0.000% * 0.0325% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 62 48.01 +/- 9.85 0.000% * 0.0096% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 38 45.30 +/- 9.49 0.000% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 298 (3.89, 1.00, 63.22 ppm): 36 chemical-shift based assignments, quality = 0.989, support = 4.65, residual support = 124.5: O T HA VAL 38 - QG1 VAL 38 2.38 +/- 0.12 90.610% * 95.7606% (0.99 10.0 10.00 4.65 124.55) = 99.996% kept HA1 GLY 108 - QG2 THR 106 3.90 +/- 0.72 8.349% * 0.0401% (0.41 1.0 1.00 0.02 0.02) = 0.004% HA VAL 39 - QG1 VAL 38 5.47 +/- 0.10 0.621% * 0.0269% (0.28 1.0 1.00 0.02 84.60) = 0.000% HA LYS+ 33 - QG1 VAL 38 7.29 +/- 0.44 0.125% * 0.0966% (1.00 1.0 1.00 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 THR 62 11.35 +/- 2.45 0.016% * 0.4303% (0.44 1.0 10.00 0.02 0.02) = 0.000% T HB3 SER 45 - QG1 VAL 38 13.19 +/- 0.62 0.004% * 0.6250% (0.65 1.0 10.00 0.02 0.02) = 0.000% HB THR 41 - QG1 VAL 38 8.17 +/- 0.74 0.078% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 62 9.62 +/- 1.01 0.027% * 0.0430% (0.44 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 62 13.85 +/- 6.59 0.068% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG1 VAL 38 9.12 +/- 0.75 0.035% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 62 12.26 +/- 1.68 0.007% * 0.0665% (0.69 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 62 17.98 +/- 1.90 0.001% * 0.6593% (0.68 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 62 11.61 +/- 1.24 0.010% * 0.0350% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 38 15.10 +/- 3.72 0.016% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QG1 VAL 38 11.81 +/- 0.57 0.007% * 0.0508% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QG2 THR 62 11.10 +/- 0.71 0.009% * 0.0350% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 38 13.27 +/- 0.78 0.003% * 0.0625% (0.65 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 106 30.26 +/- 7.67 0.000% * 0.8859% (0.91 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 38 15.53 +/- 0.81 0.001% * 0.0508% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 106 34.04 +/- 8.09 0.001% * 0.0578% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 THR 106 37.11 +/-11.91 0.003% * 0.0157% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HB3 SER 45 - QG2 THR 106 30.34 +/- 5.87 0.000% * 0.5782% (0.60 1.0 10.00 0.02 0.02) = 0.000% HA VAL 39 - QG2 THR 62 16.71 +/- 2.38 0.001% * 0.0185% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG1 VAL 38 15.76 +/- 0.89 0.001% * 0.0169% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - QG2 THR 62 16.37 +/- 2.47 0.001% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 THR 62 14.67 +/- 0.80 0.002% * 0.0103% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 THR 62 16.64 +/- 1.58 0.001% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 106 34.57 +/- 7.94 0.000% * 0.0470% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 106 29.93 +/- 5.91 0.000% * 0.0894% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 62 36.61 +/- 6.82 0.000% * 0.0298% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 38 32.94 +/- 8.34 0.000% * 0.0433% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QG2 THR 106 31.61 +/- 6.84 0.000% * 0.0470% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - QG2 THR 106 30.11 +/- 7.75 0.000% * 0.0249% (0.26 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 106 24.65 +/- 2.91 0.000% * 0.0199% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - QG2 THR 106 29.72 +/- 6.99 0.000% * 0.0199% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 THR 106 32.91 +/- 7.53 0.000% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 299 (0.89, 1.00, 63.22 ppm): 24 chemical-shift based assignments, quality = 0.978, support = 4.23, residual support = 124.5: O T QG2 VAL 38 - QG1 VAL 38 2.08 +/- 0.04 98.606% * 94.5637% (0.98 10.0 10.00 4.23 124.55) = 99.999% kept T QG2 THR 10 - QG1 VAL 38 7.26 +/- 0.97 0.077% * 0.8143% (0.84 1.0 10.00 0.02 0.02) = 0.001% QG1 VAL 39 - QG1 VAL 38 4.49 +/- 0.29 1.064% * 0.0470% (0.49 1.0 1.00 0.02 84.60) = 0.001% T QG2 THR 10 - QG2 THR 62 10.08 +/- 2.30 0.027% * 0.5606% (0.58 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 THR 62 7.29 +/- 1.02 0.079% * 0.0323% (0.33 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - QG1 VAL 38 8.07 +/- 0.94 0.038% * 0.0298% (0.31 1.0 1.00 0.02 0.02) = 0.000% T QG1 VAL 97 - QG1 VAL 38 14.88 +/- 3.49 0.002% * 0.4696% (0.49 1.0 10.00 0.02 0.02) = 0.000% T QG2 VAL 38 - QG2 THR 62 13.99 +/- 1.75 0.002% * 0.6510% (0.67 1.0 10.00 0.02 0.02) = 0.000% T QG1 VAL 97 - QG2 THR 62 15.42 +/- 4.89 0.003% * 0.3233% (0.33 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 50 - QG2 THR 62 7.84 +/- 1.24 0.056% * 0.0102% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - QG1 VAL 38 10.64 +/- 0.85 0.006% * 0.0470% (0.49 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QG2 THR 106 29.40 +/- 8.04 0.019% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - QG2 THR 62 10.19 +/- 1.18 0.010% * 0.0205% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 THR 62 12.07 +/- 2.06 0.005% * 0.0323% (0.33 1.0 1.00 0.02 0.02) = 0.000% T QG2 VAL 38 - QG2 THR 106 25.66 +/- 6.69 0.000% * 0.8749% (0.90 1.0 10.00 0.02 0.02) = 0.000% T QG1 VAL 97 - QG2 THR 106 19.36 +/- 2.24 0.000% * 0.4345% (0.45 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 THR 106 28.31 +/- 7.00 0.002% * 0.0434% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 106 14.49 +/- 1.42 0.001% * 0.0682% (0.71 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QG2 THR 106 26.25 +/- 6.25 0.000% * 0.7533% (0.78 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 38 12.51 +/- 1.01 0.002% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - QG2 THR 106 28.04 +/- 7.07 0.000% * 0.0275% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 62 39.82 +/- 8.37 0.000% * 0.0508% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 THR 106 25.22 +/- 6.11 0.000% * 0.0434% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG1 VAL 38 37.61 +/- 8.08 0.000% * 0.0737% (0.76 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 300 (3.89, 0.89, 62.90 ppm): 24 chemical-shift based assignments, quality = 0.932, support = 4.53, residual support = 123.1: O T HA VAL 38 - QG2 VAL 38 2.49 +/- 0.18 85.218% * 77.3620% (0.96 10.0 10.00 4.50 124.55) = 96.449% kept T HA VAL 39 - QG2 VAL 38 3.66 +/- 0.30 11.182% * 21.7016% (0.27 1.0 10.00 5.12 84.60) = 3.550% kept HA LYS+ 33 - QG2 VAL 38 8.59 +/- 0.46 0.059% * 0.0781% (0.97 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 97 5.61 +/- 1.47 3.198% * 0.0012% (0.01 1.0 1.00 0.02 1.17) = 0.000% T HB3 SER 45 - QG2 VAL 38 12.93 +/- 0.83 0.005% * 0.5049% (0.62 1.0 10.00 0.02 0.02) = 0.000% HB THR 41 - QG2 VAL 38 7.48 +/- 0.39 0.135% * 0.0174% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG2 VAL 38 14.89 +/- 3.22 0.039% * 0.0174% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HB3 SER 45 - QG1 VAL 97 14.76 +/- 4.83 0.008% * 0.0351% (0.04 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 38 - QG1 VAL 97 17.59 +/- 4.42 0.003% * 0.0538% (0.07 1.0 10.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 VAL 38 10.64 +/- 0.75 0.015% * 0.0120% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QG1 VAL 97 17.10 +/- 7.40 0.061% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QG2 VAL 38 13.41 +/- 0.49 0.004% * 0.0411% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG2 VAL 38 13.88 +/- 0.73 0.003% * 0.0505% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 97 15.34 +/- 5.23 0.018% * 0.0054% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 39 - QG1 VAL 97 16.57 +/- 4.31 0.006% * 0.0151% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB THR 41 - QG1 VAL 97 16.08 +/- 4.86 0.037% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 38 16.72 +/- 0.87 0.001% * 0.0411% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 VAL 38 15.26 +/- 0.95 0.002% * 0.0137% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 97 21.03 +/- 6.60 0.002% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 97 19.66 +/- 5.09 0.001% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 38 33.07 +/- 8.93 0.000% * 0.0350% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG1 VAL 97 24.40 +/- 5.51 0.002% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG1 VAL 97 19.97 +/- 5.05 0.001% * 0.0008% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 97 26.07 +/- 2.78 0.000% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 301 (2.06, 0.89, 62.90 ppm): 18 chemical-shift based assignments, quality = 0.872, support = 3.97, residual support = 122.7: O HB VAL 38 - QG2 VAL 38 2.13 +/- 0.01 35.273% * 97.5213% (0.89 10.0 4.00 124.55) = 97.862% kept O HB VAL 97 - QG1 VAL 97 2.12 +/- 0.02 36.527% * 2.0432% (0.02 10.0 2.64 37.47) = 2.123% kept QB MET 18 - QG2 VAL 38 2.73 +/- 1.09 27.198% * 0.0185% (0.17 1.0 0.02 0.02) = 0.014% QG MET 96 - QG1 VAL 97 4.58 +/- 0.88 0.952% * 0.0025% (0.02 1.0 0.02 4.70) = 0.000% HB VAL 43 - QG2 VAL 38 7.31 +/- 1.03 0.040% * 0.0514% (0.47 1.0 0.02 0.84) = 0.000% HB2 LEU 31 - QG2 VAL 38 10.38 +/- 0.54 0.003% * 0.0975% (0.89 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 VAL 38 13.35 +/- 1.10 0.001% * 0.0556% (0.51 1.0 0.02 0.02) = 0.000% QG MET 96 - QG2 VAL 38 15.47 +/- 3.37 0.001% * 0.0360% (0.33 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 97 23.87 +/- 5.55 0.001% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 97 - QG2 VAL 38 17.50 +/- 3.88 0.000% * 0.0294% (0.27 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 VAL 38 19.93 +/- 1.13 0.000% * 0.0999% (0.91 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - QG1 VAL 97 17.26 +/- 4.90 0.001% * 0.0068% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 43 - QG1 VAL 97 15.31 +/- 3.68 0.001% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 38 - QG1 VAL 97 17.06 +/- 3.73 0.000% * 0.0068% (0.06 1.0 0.02 0.02) = 0.000% QB MET 18 - QG1 VAL 97 16.48 +/- 4.27 0.001% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 97 18.39 +/- 3.35 0.000% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 45.37 +/- 9.99 0.000% * 0.0143% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 97 38.77 +/- 4.13 0.000% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.01, 0.89, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 4.23, residual support = 124.5: O T QG1 VAL 38 - QG2 VAL 38 2.08 +/- 0.04 99.022% * 96.8234% (0.95 10.0 10.00 4.23 124.55) = 99.997% kept T QG2 THR 10 - QG2 VAL 38 6.11 +/- 0.65 0.192% * 0.9871% (0.96 1.0 10.00 0.02 0.02) = 0.002% QG1 VAL 43 - QG2 VAL 38 5.14 +/- 0.65 0.677% * 0.0912% (0.89 1.0 1.00 0.02 0.84) = 0.001% QG2 THR 41 - QG2 VAL 38 7.25 +/- 0.55 0.064% * 0.0246% (0.24 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 62 - QG2 VAL 38 13.99 +/- 1.75 0.002% * 0.8251% (0.81 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - QG1 VAL 97 13.64 +/- 3.03 0.006% * 0.0687% (0.07 1.0 10.00 0.02 0.02) = 0.000% T QG1 VAL 38 - QG1 VAL 97 14.88 +/- 3.49 0.002% * 0.0674% (0.07 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 106 - QG2 VAL 38 25.66 +/- 6.69 0.000% * 0.9791% (0.96 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 62 - QG1 VAL 97 15.42 +/- 4.89 0.003% * 0.0574% (0.06 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 41 - QG1 VAL 97 13.10 +/- 4.05 0.027% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 97 12.86 +/- 2.68 0.005% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 106 - QG1 VAL 97 19.36 +/- 2.24 0.000% * 0.0681% (0.07 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 303 (0.92, 0.92, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 39 - QG1 VAL 39 (0.75) kept Peak 304 (0.84, 0.92, 23.10 ppm): 13 chemical-shift based assignments, quality = 0.826, support = 4.34, residual support = 83.9: O T QG2 VAL 39 - QG1 VAL 39 1.99 +/- 0.05 62.994% * 57.8793% (0.86 10.0 10.00 4.57 96.07) = 87.030% kept T QG2 THR 10 - QG1 VAL 39 3.32 +/- 1.23 13.103% * 41.3612% (0.61 1.0 10.00 2.79 1.94) = 12.936% kept QG2 ILE 9 - QG1 VAL 39 3.16 +/- 1.58 23.451% * 0.0572% (0.85 1.0 1.00 0.02 0.02) = 0.032% T QD2 LEU 37 - QG1 VAL 39 5.55 +/- 0.40 0.171% * 0.3542% (0.53 1.0 10.00 0.02 25.76) = 0.001% QD1 ILE 9 - QG1 VAL 39 5.38 +/- 0.58 0.171% * 0.0539% (0.80 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - QG1 VAL 39 6.77 +/- 0.72 0.055% * 0.0552% (0.82 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QG1 VAL 39 7.82 +/- 0.75 0.025% * 0.0564% (0.84 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QG1 VAL 39 8.67 +/- 0.80 0.012% * 0.0564% (0.84 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - QG1 VAL 39 10.10 +/- 0.58 0.004% * 0.0401% (0.59 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - QG1 VAL 39 9.19 +/- 0.58 0.007% * 0.0090% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - QG1 VAL 39 10.69 +/- 1.99 0.006% * 0.0102% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 39 11.95 +/- 0.86 0.001% * 0.0180% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 VAL 39 14.91 +/- 1.06 0.000% * 0.0488% (0.72 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 305 (1.87, 0.92, 23.10 ppm): 11 chemical-shift based assignments, quality = 0.662, support = 5.26, residual support = 96.1: O T HB VAL 39 - QG1 VAL 39 2.11 +/- 0.01 99.665% * 99.1272% (0.66 10.0 10.00 5.26 96.07) = 100.000% kept QB LYS+ 32 - QG1 VAL 39 6.16 +/- 0.68 0.220% * 0.0582% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - QG1 VAL 39 7.60 +/- 0.72 0.057% * 0.0582% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QG1 VAL 39 9.13 +/- 1.61 0.028% * 0.0631% (0.42 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - QG1 VAL 39 11.76 +/- 2.05 0.006% * 0.1286% (0.86 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - QG1 VAL 39 11.65 +/- 2.56 0.008% * 0.0891% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - QG1 VAL 39 14.60 +/- 3.78 0.006% * 0.1163% (0.78 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - QG1 VAL 39 17.45 +/- 5.36 0.008% * 0.0682% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG1 VAL 39 15.81 +/- 1.25 0.001% * 0.1083% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 39 18.11 +/- 0.78 0.000% * 0.1294% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - QG1 VAL 39 18.13 +/- 1.02 0.000% * 0.0533% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 306 (3.87, 0.92, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.858, support = 4.55, residual support = 94.8: O T HA VAL 39 - QG1 VAL 39 2.41 +/- 0.36 84.513% * 86.3445% (0.86 10.0 10.00 4.59 96.07) = 97.699% kept HB THR 41 - QG1 VAL 39 4.85 +/- 1.50 13.758% * 12.4749% (0.87 1.0 1.00 2.86 39.49) = 2.298% kept T HA VAL 38 - QG1 VAL 39 4.74 +/- 0.25 1.402% * 0.1526% (0.15 1.0 10.00 0.02 84.60) = 0.003% T HB3 SER 45 - QG1 VAL 39 9.12 +/- 1.01 0.035% * 0.6326% (0.63 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 39 6.94 +/- 1.00 0.232% * 0.0194% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG1 VAL 39 8.87 +/- 1.71 0.049% * 0.0327% (0.32 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 39 13.21 +/- 2.19 0.005% * 0.0871% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 39 13.93 +/- 0.78 0.002% * 0.0633% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 39 16.95 +/- 0.92 0.001% * 0.0728% (0.72 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - QG1 VAL 39 13.87 +/- 1.22 0.003% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - QG1 VAL 39 20.14 +/- 5.08 0.001% * 0.0269% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 39 32.67 +/- 8.10 0.000% * 0.0781% (0.78 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 307 (0.84, 0.84, 22.78 ppm): 2 diagonal assignments: * QG2 VAL 39 - QG2 VAL 39 (1.00) kept QG2 THR 10 - QG2 THR 10 (0.10) kept Peak 308 (0.92, 0.84, 22.78 ppm): 1 diagonal assignment: QG2 THR 10 - QG2 THR 10 (0.12) kept Peak 309 (1.87, 0.84, 22.78 ppm): 22 chemical-shift based assignments, quality = 0.75, support = 4.92, residual support = 94.3: O T HB VAL 39 - QG2 VAL 39 2.11 +/- 0.01 79.496% * 82.1560% (0.76 10.0 10.00 4.95 96.07) = 97.920% kept T HB VAL 82 - QG2 THR 10 4.38 +/- 1.20 11.614% * 6.6873% (0.06 1.0 10.00 5.28 15.19) = 1.164% kept T HB VAL 39 - QG2 THR 10 4.66 +/- 1.87 7.512% * 8.1137% (0.11 1.0 10.00 1.42 1.94) = 0.914% kept T HB VAL 82 - QG2 VAL 39 7.49 +/- 0.73 0.057% * 0.4820% (0.45 1.0 10.00 0.02 0.02) = 0.000% T QB GLU- 60 - QG2 THR 10 9.25 +/- 2.76 0.136% * 0.1478% (0.14 1.0 10.00 0.02 0.02) = 0.000% T QB GLU- 101 - QG2 VAL 39 17.21 +/- 5.33 0.026% * 0.5656% (0.53 1.0 10.00 0.02 0.02) = 0.000% QB LYS+ 32 - QG2 THR 10 5.92 +/- 1.33 0.936% * 0.0067% (0.06 1.0 1.00 0.02 0.57) = 0.000% T HG3 PRO 17 - QG2 THR 10 7.97 +/- 1.48 0.060% * 0.0726% (0.07 1.0 10.00 0.02 0.02) = 0.000% QB LYS+ 32 - QG2 VAL 39 7.01 +/- 0.83 0.074% * 0.0482% (0.45 1.0 1.00 0.02 0.02) = 0.000% T QB GLU- 60 - QG2 VAL 39 12.59 +/- 2.11 0.003% * 1.0655% (0.99 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 98 - QG2 VAL 39 14.32 +/- 4.05 0.030% * 0.0964% (0.90 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - QG2 VAL 39 11.10 +/- 2.42 0.010% * 0.0738% (0.69 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QG2 VAL 39 10.16 +/- 1.63 0.011% * 0.0523% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - QG2 THR 10 9.57 +/- 2.76 0.030% * 0.0102% (0.10 1.0 1.00 0.02 0.02) = 0.000% T QB GLU- 101 - QG2 THR 10 18.24 +/- 4.97 0.001% * 0.0785% (0.07 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 VAL 39 17.16 +/- 1.16 0.000% * 0.0898% (0.84 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - QG2 THR 10 14.96 +/- 3.54 0.002% * 0.0134% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 THR 10 13.28 +/- 1.56 0.002% * 0.0125% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 3 - QG2 THR 10 18.20 +/- 1.27 0.000% * 0.0613% (0.06 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 VAL 39 19.85 +/- 0.77 0.000% * 0.1073% (1.00 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - QG2 VAL 39 20.06 +/- 1.04 0.000% * 0.0442% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 THR 10 17.62 +/- 1.21 0.000% * 0.0149% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 310 (3.87, 0.84, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.995, support = 3.18, residual support = 66.7: T HB THR 41 - QG2 VAL 39 3.01 +/- 1.60 50.633% * 45.9710% (1.00 1.0 10.00 1.96 39.49) = 51.709% kept O T HA VAL 39 - QG2 VAL 39 2.56 +/- 0.30 46.600% * 46.5581% (0.99 10.0 10.00 4.51 96.07) = 48.199% kept T HA VAL 39 - QG2 THR 10 5.85 +/- 1.45 0.596% * 6.4600% (0.14 1.0 10.00 2.68 1.94) = 0.086% T HB THR 41 - QG2 THR 10 6.70 +/- 2.43 0.831% * 0.3071% (0.14 1.0 10.00 0.09 0.02) = 0.006% HA VAL 38 - QG2 VAL 39 5.93 +/- 0.34 0.508% * 0.0082% (0.18 1.0 1.00 0.02 84.60) = 0.000% T HB3 SER 45 - QG2 THR 10 8.27 +/- 1.13 0.074% * 0.0473% (0.10 1.0 10.00 0.02 1.13) = 0.000% HB3 SER 45 - QG2 VAL 39 8.15 +/- 1.01 0.101% * 0.0341% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 39 7.66 +/- 1.01 0.265% * 0.0105% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 10 7.84 +/- 1.81 0.237% * 0.0024% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 10 8.58 +/- 1.28 0.045% * 0.0114% (0.02 1.0 10.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 VAL 39 9.63 +/- 1.80 0.028% * 0.0176% (0.38 1.0 1.00 0.02 0.02) = 0.000% T HA LEU 68 - QG2 VAL 39 15.63 +/- 0.72 0.001% * 0.3411% (0.73 1.0 10.00 0.02 0.02) = 0.000% QB SER 95 - QG2 VAL 39 13.02 +/- 2.62 0.008% * 0.0470% (1.00 1.0 1.00 0.02 0.02) = 0.000% T HA LEU 68 - QG2 THR 10 13.09 +/- 1.31 0.004% * 0.0473% (0.10 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 10 8.52 +/- 1.45 0.055% * 0.0015% (0.03 1.0 1.00 0.02 0.52) = 0.000% T HA1 GLY 64 - QG2 THR 10 13.16 +/- 1.23 0.004% * 0.0114% (0.02 1.0 10.00 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 10 12.93 +/- 2.13 0.005% * 0.0065% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 VAL 39 14.65 +/- 1.34 0.003% * 0.0082% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 39 18.53 +/- 1.04 0.000% * 0.0392% (0.84 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - QG2 VAL 39 19.82 +/- 5.03 0.001% * 0.0145% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 10 16.72 +/- 1.33 0.001% * 0.0054% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 39 32.36 +/- 8.04 0.000% * 0.0421% (0.90 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - QG2 THR 10 21.19 +/- 5.15 0.000% * 0.0020% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 10 33.96 +/- 8.29 0.000% * 0.0058% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 311 (3.69, 3.69, 25.04 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 312 (2.07, 3.69, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 90.7: O T HB VAL 43 - HA VAL 43 2.64 +/- 0.18 99.846% * 99.6603% (0.97 10.0 10.00 4.00 90.66) = 100.000% kept HB VAL 38 - HA VAL 43 8.28 +/- 0.48 0.123% * 0.0896% (0.87 1.0 1.00 0.02 0.84) = 0.000% HB2 LEU 31 - HA VAL 43 11.17 +/- 0.87 0.021% * 0.0896% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - HA VAL 43 12.59 +/- 0.88 0.010% * 0.0319% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA VAL 43 22.14 +/- 1.02 0.000% * 0.0863% (0.84 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - HA VAL 43 23.45 +/- 1.33 0.000% * 0.0425% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 314 (2.08, 2.08, 32.16 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.47) kept Peak 315 (3.69, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 4.0, residual support = 90.7: O T HA VAL 43 - HB VAL 43 2.64 +/- 0.18 99.996% * 99.9135% (0.46 10.0 10.00 4.00 90.66) = 100.000% kept HA2 GLY 59 - HB VAL 43 15.42 +/- 1.99 0.004% * 0.0865% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 316 (1.00, 1.00, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (1.00) kept Peak 317 (2.07, 1.00, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.0, residual support = 90.7: O T HB VAL 43 - QG1 VAL 43 2.12 +/- 0.02 99.121% * 99.0009% (1.00 10.0 10.00 4.00 90.66) = 99.993% kept T HB VAL 38 - QG1 VAL 43 4.83 +/- 0.43 0.838% * 0.7583% (0.76 1.0 10.00 0.02 0.84) = 0.006% HB2 LEU 31 - QG1 VAL 43 8.39 +/- 0.98 0.033% * 0.0758% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - QG1 VAL 43 10.51 +/- 1.06 0.008% * 0.0408% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 43 18.00 +/- 0.99 0.000% * 0.0720% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - QG1 VAL 43 18.95 +/- 1.23 0.000% * 0.0522% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 318 (3.69, 1.00, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.0, residual support = 90.7: O T HA VAL 43 - QG1 VAL 43 2.17 +/- 0.16 99.997% * 99.9154% (0.95 10.0 10.00 4.00 90.66) = 100.000% kept HA2 GLY 59 - QG1 VAL 43 13.07 +/- 1.63 0.003% * 0.0846% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 319 (0.97, 0.97, 61.28 ppm): 1 diagonal assignment: * QG2 VAL 43 - QG2 VAL 43 (1.00) kept Peak 320 (1.00, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.76, residual support = 89.9: O QG1 VAL 43 - QG2 VAL 43 2.03 +/- 0.08 91.954% * 90.3224% (0.99 10.0 1.00 4.78 90.66) = 99.212% kept QG2 THR 10 - QG2 VAL 43 5.01 +/- 1.61 7.224% * 9.0979% (1.00 1.0 1.00 2.00 0.02) = 0.785% kept T QG2 THR 41 - QG2 VAL 43 5.03 +/- 0.59 0.527% * 0.3420% (0.38 1.0 10.00 0.02 5.28) = 0.002% QG1 VAL 38 - QG2 VAL 43 5.49 +/- 0.43 0.280% * 0.0909% (1.00 1.0 1.00 0.02 0.84) = 0.000% QG2 THR 62 - QG2 VAL 43 9.87 +/- 1.70 0.015% * 0.0626% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 106 - QG2 VAL 43 25.06 +/- 4.70 0.000% * 0.0841% (0.92 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 321 (2.07, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.78, residual support = 90.7: O T HB VAL 43 - QG2 VAL 43 2.12 +/- 0.02 99.339% * 99.6603% (0.97 10.0 10.00 4.78 90.66) = 99.999% kept HB VAL 38 - QG2 VAL 43 5.32 +/- 0.67 0.550% * 0.0896% (0.87 1.0 1.00 0.02 0.84) = 0.000% HB2 LEU 31 - QG2 VAL 43 6.97 +/- 0.59 0.091% * 0.0896% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - QG2 VAL 43 8.92 +/- 0.68 0.020% * 0.0319% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 VAL 43 18.65 +/- 0.66 0.000% * 0.0863% (0.84 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - QG2 VAL 43 19.66 +/- 1.13 0.000% * 0.0425% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 323 (3.70, 0.97, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.78, residual support = 90.7: O T HA VAL 43 - QG2 VAL 43 3.10 +/- 0.13 99.976% * 99.9173% (0.92 10.0 10.00 4.78 90.66) = 100.000% kept HA2 GLY 59 - QG2 VAL 43 13.10 +/- 1.81 0.024% * 0.0827% (0.76 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 324 (0.90, 0.90, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 73 - QG1 VAL 73 (0.70) kept Peak 325 (0.71, 0.90, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.14, residual support = 74.3: O T QG2 VAL 73 - QG1 VAL 73 2.04 +/- 0.07 53.498% * 98.4148% (0.84 10.0 10.00 4.14 74.39) = 99.913% kept QD1 ILE 79 - QG1 VAL 73 2.15 +/- 0.41 46.434% * 0.0982% (0.83 1.0 1.00 0.02 3.41) = 0.087% T QD1 LEU 57 - QG1 VAL 73 7.35 +/- 1.17 0.047% * 0.9820% (0.83 1.0 10.00 0.02 0.02) = 0.001% T QG2 THR 10 - QG1 VAL 73 9.38 +/- 1.07 0.010% * 0.3316% (0.28 1.0 10.00 0.02 0.02) = 0.000% QG2 VAL 4 - QG1 VAL 73 9.25 +/- 0.58 0.007% * 0.0982% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - QG1 VAL 73 10.02 +/- 0.59 0.004% * 0.0752% (0.64 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 326 (3.12, 0.90, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.77, residual support = 74.4: O T HA VAL 73 - QG1 VAL 73 2.33 +/- 0.19 99.999% * 99.9722% (0.84 10.0 10.00 3.77 74.39) = 100.000% kept HB2 PHE 16 - QG1 VAL 73 15.80 +/- 1.38 0.001% * 0.0278% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 327 (3.11, 3.11, 22.78 ppm): 1 diagonal assignment: * HA VAL 73 - HA VAL 73 (0.96) kept Peak 328 (1.61, 3.11, 22.78 ppm): 13 chemical-shift based assignments, quality = 0.555, support = 3.31, residual support = 74.4: O T HB VAL 73 - HA VAL 73 2.97 +/- 0.17 94.204% * 99.1111% (0.55 10.0 10.00 3.31 74.39) = 99.997% kept HB3 LYS+ 58 - HA VAL 73 5.75 +/- 1.32 3.808% * 0.0536% (0.30 1.0 1.00 0.02 0.02) = 0.002% QD LYS+ 58 - HA VAL 73 6.28 +/- 0.91 1.685% * 0.0307% (0.17 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HA VAL 73 9.16 +/- 1.07 0.161% * 0.1338% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HA VAL 73 10.30 +/- 0.44 0.058% * 0.1271% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HA VAL 73 11.05 +/- 1.17 0.047% * 0.0540% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA VAL 73 13.35 +/- 1.44 0.015% * 0.0346% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA VAL 73 15.20 +/- 0.99 0.006% * 0.0540% (0.30 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA VAL 73 16.30 +/- 1.17 0.004% * 0.0657% (0.37 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA VAL 73 17.61 +/- 2.08 0.003% * 0.0921% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA VAL 73 14.51 +/- 0.92 0.008% * 0.0307% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA VAL 73 21.19 +/- 1.41 0.001% * 0.1689% (0.95 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA VAL 73 56.20 +/-11.34 0.000% * 0.0437% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 329 (0.90, 3.11, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.634, support = 3.77, residual support = 74.4: O T QG1 VAL 73 - HA VAL 73 2.33 +/- 0.19 97.619% * 98.2196% (0.63 10.0 10.00 3.77 74.39) = 99.999% kept QD1 LEU 7 - HA VAL 73 4.66 +/- 0.55 2.369% * 0.0300% (0.19 1.0 1.00 0.02 0.02) = 0.001% T QG2 THR 10 - HA VAL 73 12.47 +/- 1.12 0.006% * 1.2956% (0.84 1.0 10.00 0.02 0.02) = 0.000% QG2 VAL 38 - HA VAL 73 13.94 +/- 1.05 0.003% * 0.1362% (0.88 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HA VAL 73 14.02 +/- 0.91 0.002% * 0.0982% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HA VAL 73 20.69 +/- 4.25 0.000% * 0.0982% (0.63 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HA VAL 73 16.84 +/- 1.02 0.001% * 0.0300% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 73 49.68 +/-10.85 0.000% * 0.0921% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 330 (0.71, 3.11, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 4.3, residual support = 73.7: O T QG2 VAL 73 - HA VAL 73 2.49 +/- 0.21 86.393% * 93.2886% (0.98 10.0 10.00 4.33 74.39) = 98.986% kept QD1 ILE 79 - HA VAL 73 3.74 +/- 0.79 13.441% * 6.1384% (0.97 1.0 1.00 1.32 3.41) = 1.013% kept QD1 LEU 57 - HA VAL 73 9.27 +/- 1.43 0.141% * 0.0927% (0.97 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA VAL 73 12.47 +/- 1.12 0.007% * 0.3129% (0.33 1.0 10.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 73 10.85 +/- 0.46 0.013% * 0.0927% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HA VAL 73 13.19 +/- 0.72 0.004% * 0.0749% (0.78 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 331 (1.61, 1.61, 30.87 ppm): 1 diagonal assignment: * HB VAL 73 - HB VAL 73 (0.54) kept Peak 332 (0.90, 1.61, 30.87 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 3.24, residual support = 74.4: O QG1 VAL 73 - HB VAL 73 2.12 +/- 0.02 99.992% * 99.1591% (0.57 10.0 1.00 3.24 74.39) = 100.000% kept QG2 THR 10 - HB VAL 73 12.51 +/- 1.15 0.003% * 0.1026% (0.59 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 37 - HB VAL 73 15.31 +/- 0.83 0.001% * 0.4049% (0.23 1.0 10.00 0.02 0.02) = 0.000% QG2 VAL 38 - HB VAL 73 13.28 +/- 0.89 0.002% * 0.0862% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HB VAL 73 13.55 +/- 0.76 0.002% * 0.0992% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB VAL 73 20.27 +/- 4.44 0.000% * 0.0992% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB VAL 73 49.20 +/-10.18 0.000% * 0.0488% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 333 (0.71, 1.61, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 3.65, residual support = 74.4: O T QG2 VAL 73 - HB VAL 73 2.12 +/- 0.02 96.783% * 99.5942% (0.68 10.0 10.00 3.65 74.39) = 99.997% kept QD1 ILE 79 - HB VAL 73 4.07 +/- 0.59 3.187% * 0.0998% (0.68 1.0 1.00 0.02 3.41) = 0.003% QG2 VAL 4 - HB VAL 73 9.43 +/- 0.61 0.014% * 0.0998% (0.68 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HB VAL 73 10.48 +/- 1.48 0.012% * 0.0998% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 73 13.67 +/- 0.77 0.001% * 0.0725% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 73 12.51 +/- 1.15 0.003% * 0.0339% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 334 (3.11, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 3.31, residual support = 74.4: O T HA VAL 73 - HB VAL 73 2.97 +/- 0.17 99.999% * 99.9775% (0.67 10.0 10.00 3.31 74.39) = 100.000% kept HB2 PHE 16 - HB VAL 73 19.71 +/- 1.77 0.001% * 0.0225% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 335 (0.71, 0.71, 24.39 ppm): 1 diagonal assignment: * QG2 VAL 73 - QG2 VAL 73 (0.96) kept Peak 336 (0.91, 0.71, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 4.14, residual support = 74.4: O T QG1 VAL 73 - QG2 VAL 73 2.04 +/- 0.07 99.966% * 99.5688% (0.93 10.0 10.00 4.14 74.39) = 100.000% kept QG2 THR 10 - QG2 VAL 73 9.44 +/- 1.09 0.015% * 0.0919% (0.86 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 VAL 73 10.30 +/- 0.68 0.007% * 0.0996% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - QG2 VAL 73 9.96 +/- 0.86 0.009% * 0.0596% (0.55 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - QG2 VAL 73 12.12 +/- 0.86 0.003% * 0.0512% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - QG2 VAL 73 16.52 +/- 3.41 0.001% * 0.0996% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 VAL 73 40.81 +/- 8.56 0.000% * 0.0293% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 337 (1.61, 0.71, 24.39 ppm): 12 chemical-shift based assignments, quality = 0.749, support = 3.65, residual support = 74.4: O HB VAL 73 - QG2 VAL 73 2.12 +/- 0.02 99.690% * 99.3697% (0.75 10.0 3.65 74.39) = 100.000% kept HB3 LYS+ 58 - QG2 VAL 73 6.57 +/- 1.23 0.177% * 0.0369% (0.28 1.0 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 73 8.03 +/- 1.05 0.082% * 0.0736% (0.55 1.0 0.02 0.02) = 0.000% HB3 GLN 49 - QG2 VAL 73 8.87 +/- 0.92 0.024% * 0.0684% (0.52 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - QG2 VAL 73 10.36 +/- 0.87 0.009% * 0.0633% (0.48 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - QG2 VAL 73 11.36 +/- 0.92 0.005% * 0.0736% (0.55 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - QG2 VAL 73 13.02 +/- 1.39 0.002% * 0.0944% (0.71 1.0 0.02 0.02) = 0.000% HB2 LEU 57 - QG2 VAL 73 10.66 +/- 0.99 0.007% * 0.0228% (0.17 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - QG2 VAL 73 11.90 +/- 1.03 0.004% * 0.0401% (0.30 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - QG2 VAL 73 15.47 +/- 1.10 0.001% * 0.1086% (0.82 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - QG2 VAL 73 17.74 +/- 2.21 0.000% * 0.0257% (0.19 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - QG2 VAL 73 57.62 +/-10.32 0.000% * 0.0228% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 338 (3.11, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 4.33, residual support = 74.4: O T HA VAL 73 - QG2 VAL 73 2.49 +/- 0.21 100.000% *100.0000% (0.88 10.0 10.00 4.33 74.39) = 100.000% kept Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 339 (4.30, 4.30, 59.99 ppm): 1 diagonal assignment: * HA VAL 82 - HA VAL 82 (0.83) kept Peak 341 (1.85, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.813, support = 3.7, residual support = 46.9: O T HB VAL 82 - HA VAL 82 2.52 +/- 0.22 99.420% * 99.4518% (0.81 10.0 10.00 3.70 46.87) = 100.000% kept QB LYS+ 32 - HA VAL 82 8.11 +/- 1.09 0.150% * 0.0995% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 35 - HA VAL 82 8.40 +/- 1.13 0.195% * 0.0257% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG LEU 35 - HA VAL 82 9.84 +/- 1.59 0.112% * 0.0257% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HA VAL 82 10.86 +/- 1.25 0.021% * 0.0975% (0.80 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HA VAL 82 10.92 +/- 2.18 0.045% * 0.0387% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA VAL 82 11.40 +/- 1.20 0.016% * 0.0667% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 50 - HA VAL 82 12.98 +/- 0.91 0.007% * 0.0788% (0.64 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 82 17.98 +/- 4.22 0.032% * 0.0139% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA VAL 82 16.29 +/- 0.98 0.002% * 0.0667% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 82 22.47 +/- 0.84 0.000% * 0.0352% (0.29 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 343 (1.85, 1.85, 35.72 ppm): 1 diagonal assignment: * HB VAL 82 - HB VAL 82 (1.00) kept Peak 344 (4.30, 1.85, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 3.7, residual support = 46.9: O T HA VAL 82 - HB VAL 82 2.52 +/- 0.22 99.982% * 99.6235% (0.92 10.0 10.00 3.70 46.87) = 100.000% kept HB THR 62 - HB VAL 82 13.77 +/- 2.76 0.013% * 0.0189% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HB VAL 82 15.53 +/- 1.66 0.002% * 0.0568% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 82 19.05 +/- 1.41 0.001% * 0.0968% (0.89 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HB VAL 82 18.21 +/- 2.09 0.001% * 0.0525% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HB VAL 82 19.43 +/- 0.74 0.001% * 0.0333% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 82 43.40 +/-10.72 0.000% * 0.0698% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB VAL 82 48.29 +/-11.95 0.000% * 0.0484% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 346 (2.26, 2.26, 31.51 ppm): 1 diagonal assignment: * HB VAL 84 - HB VAL 84 (0.63) kept Peak 347 (4.16, 2.26, 31.51 ppm): 9 chemical-shift based assignments, quality = 0.626, support = 4.0, residual support = 63.1: O T HA VAL 84 - HB VAL 84 2.33 +/- 0.16 98.847% * 99.4468% (0.63 10.0 10.00 4.00 63.10) = 99.999% kept HA GLU- 89 - HB VAL 84 8.22 +/- 2.85 0.385% * 0.0920% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HB VAL 84 5.28 +/- 0.20 0.763% * 0.0222% (0.14 1.0 1.00 0.02 27.19) = 0.000% HB THR 14 - HB VAL 84 14.43 +/- 1.27 0.003% * 0.0962% (0.61 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - HB VAL 84 16.70 +/- 0.93 0.001% * 0.0920% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 98 - HB VAL 84 20.00 +/- 5.11 0.001% * 0.0994% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB VAL 84 20.84 +/- 1.34 0.000% * 0.0197% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB VAL 84 64.04 +/-13.52 0.000% * 0.0977% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB VAL 84 57.14 +/-12.14 0.000% * 0.0340% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 348 (4.17, 4.17, 62.90 ppm): 1 diagonal assignment: * HA VAL 84 - HA VAL 84 (0.93) kept Peak 349 (2.26, 4.17, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 4.0, residual support = 63.1: O T HB VAL 84 - HA VAL 84 2.33 +/- 0.16 99.864% * 99.7044% (0.96 10.0 10.00 4.00 63.10) = 100.000% kept HG2 MET 46 - HA VAL 84 7.54 +/- 0.80 0.127% * 0.0222% (0.21 1.0 1.00 0.02 41.09) = 0.000% HB2 GLN 49 - HA VAL 84 11.58 +/- 0.70 0.008% * 0.0990% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HA VAL 84 19.99 +/- 0.97 0.000% * 0.0979% (0.94 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HA VAL 84 20.79 +/- 1.24 0.000% * 0.0764% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 350 (0.69, 0.69, 62.58 ppm): 1 diagonal assignment: * QG1 VAL 82 - QG1 VAL 82 (0.64) kept Peak 351 (1.85, 0.69, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.794, support = 4.28, residual support = 46.9: O T HB VAL 82 - QG1 VAL 82 2.12 +/- 0.01 95.477% * 99.4427% (0.79 10.0 10.00 4.28 46.87) = 99.999% kept QB GLU- 89 - QG1 VAL 82 6.99 +/- 2.97 4.297% * 0.0136% (0.11 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 60 - QG1 VAL 82 7.77 +/- 1.76 0.105% * 0.0609% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 32 - QG1 VAL 82 7.45 +/- 0.85 0.062% * 0.0994% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QG1 VAL 82 10.63 +/- 1.48 0.009% * 0.1001% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 50 - QG1 VAL 82 10.16 +/- 0.82 0.009% * 0.0528% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG1 VAL 82 10.14 +/- 1.07 0.010% * 0.0412% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - QG1 VAL 82 8.88 +/- 0.82 0.022% * 0.0176% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG1 VAL 82 12.65 +/- 1.00 0.003% * 0.0870% (0.69 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - QG1 VAL 82 15.37 +/- 3.22 0.007% * 0.0279% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 82 18.75 +/- 0.69 0.000% * 0.0568% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 352 (4.30, 0.69, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.581, support = 3.31, residual support = 46.9: O T HA VAL 82 - QG1 VAL 82 3.06 +/- 0.33 99.680% * 99.4717% (0.58 10.0 10.00 3.31 46.87) = 100.000% kept HB THR 62 - QG1 VAL 82 10.41 +/- 2.28 0.220% * 0.0467% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - QG1 VAL 82 11.00 +/- 0.54 0.055% * 0.0305% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QG1 VAL 82 15.49 +/- 1.13 0.008% * 0.1367% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - QG1 VAL 82 13.18 +/- 1.67 0.022% * 0.0423% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - QG1 VAL 82 14.86 +/- 2.08 0.011% * 0.0381% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - QG1 VAL 82 16.71 +/- 0.55 0.004% * 0.0211% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 82 36.34 +/- 8.48 0.000% * 0.1188% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 82 40.38 +/- 9.52 0.000% * 0.0941% (0.55 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.09 A, kept. Peak 353 (0.83, 0.83, 60.63 ppm): 1 diagonal assignment: * QG2 VAL 84 - QG2 VAL 84 (0.85) kept Peak 354 (0.85, 0.85, 63.55 ppm): 1 diagonal assignment: * QG1 VAL 84 - QG1 VAL 84 (1.00) kept Peak 355 (2.26, 0.85, 63.55 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 4.25, residual support = 63.1: O T HB VAL 84 - QG1 VAL 84 2.12 +/- 0.01 99.831% * 98.6201% (0.99 10.0 10.00 4.25 63.10) = 100.000% kept T HG2 MET 46 - QG1 VAL 84 6.68 +/- 0.87 0.159% * 0.2481% (0.25 1.0 10.00 0.02 41.09) = 0.000% HB2 GLN 49 - QG1 VAL 84 10.65 +/- 0.92 0.009% * 0.0993% (1.00 1.0 1.00 0.02 0.02) = 0.000% T HB3 TYR 22 - QG1 VAL 84 16.55 +/- 0.84 0.000% * 0.9602% (0.97 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 19 - QG1 VAL 84 18.52 +/- 0.91 0.000% * 0.0723% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.17, 0.85, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.935, support = 4.18, residual support = 60.9: O T HA VAL 84 - QG1 VAL 84 3.01 +/- 0.29 55.671% * 75.6047% (0.97 10.0 10.00 4.22 63.10) = 94.485% kept HA THR 85 - QG1 VAL 84 3.34 +/- 0.61 41.894% * 4.8412% (0.31 1.0 1.00 4.00 27.19) = 4.553% kept T HA GLU- 89 - QG1 VAL 84 7.57 +/- 2.38 2.401% * 17.8337% (0.98 1.0 10.00 0.46 0.02) = 0.961% kept T HA GLU- 98 - QG1 VAL 84 15.88 +/- 4.96 0.014% * 0.7765% (0.99 1.0 10.00 0.02 0.02) = 0.000% T HA LEU 37 - QG1 VAL 84 13.28 +/- 0.57 0.008% * 0.7679% (0.98 1.0 10.00 0.02 0.02) = 0.000% HB THR 14 - QG1 VAL 84 12.55 +/- 1.16 0.012% * 0.0782% (1.00 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - QG1 VAL 84 52.84 +/-11.13 0.000% * 0.0783% (1.00 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QG1 VAL 84 47.12 +/- 9.87 0.000% * 0.0195% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 357 (2.26, 0.83, 60.63 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 4.0, residual support = 63.1: O T HB VAL 84 - QG2 VAL 84 2.11 +/- 0.01 99.127% * 98.6201% (0.91 10.0 10.00 4.00 63.10) = 99.998% kept T HG2 MET 46 - QG2 VAL 84 5.24 +/- 0.96 0.850% * 0.2481% (0.23 1.0 10.00 0.02 41.09) = 0.002% HB2 GLN 49 - QG2 VAL 84 8.77 +/- 0.85 0.022% * 0.0993% (0.92 1.0 1.00 0.02 0.02) = 0.000% T HB3 TYR 22 - QG2 VAL 84 15.06 +/- 0.54 0.001% * 0.9602% (0.89 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 19 - QG2 VAL 84 16.87 +/- 0.88 0.000% * 0.0723% (0.67 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.16, 0.83, 60.63 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 3.97, residual support = 63.1: O T HA VAL 84 - QG2 VAL 84 2.68 +/- 0.26 92.697% * 96.8832% (0.92 10.0 10.00 3.97 63.10) = 99.995% kept T HA GLU- 89 - QG2 VAL 84 7.70 +/- 1.81 0.374% * 0.8423% (0.80 1.0 10.00 0.02 0.02) = 0.004% HA THR 85 - QG2 VAL 84 4.90 +/- 0.67 6.890% * 0.0170% (0.16 1.0 1.00 0.02 27.19) = 0.001% T HA LEU 37 - QG2 VAL 84 12.85 +/- 0.64 0.009% * 0.8423% (0.80 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 98 - QG2 VAL 84 16.52 +/- 4.32 0.007% * 0.9518% (0.90 1.0 10.00 0.02 0.02) = 0.000% HB THR 14 - QG2 VAL 84 11.31 +/- 1.35 0.022% * 0.0896% (0.85 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 72 - QG2 VAL 84 16.37 +/- 1.29 0.002% * 0.2421% (0.23 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 118 - QG2 VAL 84 53.66 +/-11.21 0.000% * 0.0919% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QG2 VAL 84 47.83 +/- 9.96 0.000% * 0.0399% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.00, 4.00, 62.58 ppm): 2 diagonal assignments: * HA VAL 97 - HA VAL 97 (0.98) kept HA VAL 114 - HA VAL 114 (0.09) kept Peak 360 (2.03, 4.00, 62.58 ppm): 24 chemical-shift based assignments, quality = 0.841, support = 2.77, residual support = 32.7: O T HB VAL 97 - HA VAL 97 2.55 +/- 0.17 47.713% * 84.1668% (0.96 10.0 10.00 3.00 37.47) = 85.657% kept O T HB VAL 114 - HA VAL 114 2.52 +/- 0.12 50.552% * 13.2934% (0.15 10.0 10.00 1.42 4.49) = 14.334% kept T QB LYS+ 99 - HA VAL 97 5.88 +/- 0.63 0.396% * 0.8417% (0.96 1.0 10.00 0.02 1.10) = 0.007% QG MET 96 - HA VAL 97 4.88 +/- 0.57 1.330% * 0.0805% (0.91 1.0 1.00 0.02 4.70) = 0.002% QB MET 18 - HA VAL 97 19.43 +/- 4.87 0.001% * 0.0872% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 97 17.83 +/- 4.17 0.001% * 0.0425% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA VAL 97 13.39 +/- 1.64 0.003% * 0.0173% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 97 20.89 +/- 6.76 0.001% * 0.0599% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 97 21.46 +/- 4.40 0.000% * 0.0842% (0.96 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 97 21.20 +/- 4.44 0.000% * 0.0667% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 97 20.14 +/- 4.54 0.001% * 0.0359% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 97 20.43 +/- 4.40 0.001% * 0.0242% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 114 - HA VAL 97 46.74 +/- 4.20 0.000% * 0.8644% (0.98 1.0 10.00 0.02 0.02) = 0.000% T QB LYS+ 99 - HA VAL 114 39.04 +/- 2.47 0.000% * 0.1294% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 114 57.34 +/-12.79 0.000% * 0.0092% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 114 47.32 +/- 5.08 0.000% * 0.1294% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 114 58.09 +/-13.10 0.000% * 0.0102% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA VAL 114 31.22 +/- 2.15 0.000% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA VAL 114 49.79 +/-11.33 0.000% * 0.0134% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA VAL 114 43.15 +/- 4.11 0.000% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 114 57.65 +/-12.20 0.000% * 0.0129% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 114 54.53 +/-11.14 0.000% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 114 55.19 +/-10.02 0.000% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 114 55.55 +/-12.18 0.000% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 361 (2.01, 2.01, 33.13 ppm): 3 diagonal assignments: HB VAL 114 - HB VAL 114 (0.47) kept QB LYS+ 99 - QB LYS+ 99 (0.23) kept * HB VAL 97 - HB VAL 97 (0.19) kept Peak 362 (0.89, 0.89, 62.58 ppm): 2 diagonal assignments: QG2 VAL 38 - QG2 VAL 38 (0.26) kept * QG1 VAL 97 - QG1 VAL 97 (0.08) kept Peak 363 (2.03, 0.89, 62.58 ppm): 24 chemical-shift based assignments, quality = 0.263, support = 2.64, residual support = 37.4: O HB VAL 97 - QG1 VAL 97 2.12 +/- 0.02 55.174% * 98.3242% (0.26 10.0 2.64 37.47) = 99.928% kept QB MET 18 - QG2 VAL 38 2.73 +/- 1.09 32.813% * 0.0984% (0.26 1.0 0.02 0.02) = 0.059% QB LYS+ 99 - QG1 VAL 97 4.61 +/- 1.31 2.992% * 0.1019% (0.27 1.0 0.02 1.10) = 0.006% HB ILE 9 - QG2 VAL 38 3.51 +/- 1.30 7.582% * 0.0304% (0.08 1.0 0.02 0.02) = 0.004% QG MET 96 - QG1 VAL 97 4.58 +/- 0.88 1.361% * 0.0932% (0.25 1.0 0.02 4.70) = 0.002% HB3 LYS+ 34 - QG2 VAL 38 7.27 +/- 0.56 0.040% * 0.0442% (0.12 1.0 0.02 0.02) = 0.000% HB ILE 79 - QG2 VAL 38 8.87 +/- 0.83 0.011% * 0.0967% (0.26 1.0 0.02 0.02) = 0.000% HG3 MET 46 - QG2 VAL 38 8.91 +/- 1.00 0.014% * 0.0519% (0.14 1.0 0.02 0.02) = 0.000% QB MET 18 - QG1 VAL 97 16.48 +/- 4.27 0.002% * 0.1037% (0.28 1.0 0.02 0.02) = 0.000% QG MET 102 - QG1 VAL 97 11.22 +/- 1.84 0.004% * 0.0231% (0.06 1.0 0.02 0.02) = 0.000% QG MET 96 - QG2 VAL 38 15.47 +/- 3.37 0.001% * 0.0885% (0.24 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 VAL 38 13.35 +/- 1.10 0.001% * 0.0716% (0.19 1.0 0.02 0.02) = 0.000% HG3 MET 46 - QG1 VAL 97 15.57 +/- 3.64 0.001% * 0.0547% (0.15 1.0 0.02 0.02) = 0.000% HB ILE 79 - QG1 VAL 97 18.46 +/- 3.64 0.001% * 0.1019% (0.27 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 VAL 38 16.58 +/- 4.11 0.001% * 0.0967% (0.26 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 97 18.39 +/- 3.35 0.001% * 0.0755% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 97 - QG2 VAL 38 17.50 +/- 3.88 0.000% * 0.0933% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG1 VAL 97 17.24 +/- 4.67 0.001% * 0.0466% (0.12 1.0 0.02 0.02) = 0.000% HB ILE 9 - QG1 VAL 97 17.47 +/- 3.98 0.001% * 0.0321% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - QG1 VAL 97 18.28 +/- 5.39 0.000% * 0.0755% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 VAL 38 15.29 +/- 1.80 0.001% * 0.0716% (0.19 1.0 0.02 0.02) = 0.000% QG MET 102 - QG2 VAL 38 19.88 +/- 5.54 0.001% * 0.0220% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 97 38.77 +/- 4.13 0.000% * 0.1037% (0.28 1.0 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 45.37 +/- 9.99 0.000% * 0.0984% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 364 (4.00, 0.89, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.277, support = 2.94, residual support = 37.5: O HA VAL 97 - QG1 VAL 97 3.08 +/- 0.27 99.989% * 99.6274% (0.28 10.0 2.94 37.47) = 100.000% kept HA VAL 97 - QG2 VAL 38 17.42 +/- 3.54 0.008% * 0.0946% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 53 - QG2 VAL 38 19.75 +/- 1.24 0.002% * 0.0929% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 53 - QG1 VAL 97 25.32 +/- 5.03 0.001% * 0.0979% (0.27 1.0 0.02 0.02) = 0.000% HA VAL 114 - QG1 VAL 97 38.99 +/- 4.01 0.000% * 0.0448% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 114 - QG2 VAL 38 45.55 +/-10.01 0.000% * 0.0425% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.12 A, kept. Peak 365 (4.01, 4.01, 62.90 ppm): 2 diagonal assignments: * HA VAL 114 - HA VAL 114 (0.58) kept HA VAL 97 - HA VAL 97 (0.22) kept Peak 366 (2.02, 4.01, 62.90 ppm): 28 chemical-shift based assignments, quality = 0.506, support = 1.69, residual support = 10.1: O T HB VAL 114 - HA VAL 114 2.52 +/- 0.12 50.550% * 79.7059% (0.58 10.0 10.00 1.42 4.49) = 82.965% kept O T HB VAL 97 - HA VAL 97 2.55 +/- 0.17 47.711% * 17.3364% (0.13 10.0 10.00 3.00 37.47) = 17.032% kept T QB LYS+ 99 - HA VAL 97 5.88 +/- 0.63 0.396% * 0.2752% (0.20 1.0 10.00 0.02 1.10) = 0.002% QG MET 96 - HA VAL 97 4.88 +/- 0.57 1.330% * 0.0148% (0.11 1.0 1.00 0.02 4.70) = 0.000% QG MET 102 - HA VAL 97 13.39 +/- 1.64 0.003% * 0.0213% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 97 17.83 +/- 4.17 0.001% * 0.0312% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA VAL 97 24.98 +/- 7.42 0.003% * 0.0160% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA VAL 97 19.43 +/- 4.87 0.001% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 97 20.43 +/- 4.40 0.001% * 0.0252% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 97 20.89 +/- 6.76 0.001% * 0.0330% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 97 20.14 +/- 4.54 0.001% * 0.0296% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA VAL 97 21.58 +/- 6.15 0.001% * 0.0124% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 97 21.46 +/- 4.40 0.000% * 0.0275% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 114 57.34 +/-12.79 0.000% * 0.1043% (0.76 1.0 1.00 0.02 0.02) = 0.000% T QB LYS+ 99 - HA VAL 114 39.04 +/- 2.47 0.000% * 0.8712% (0.64 1.0 10.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 97 21.20 +/- 4.44 0.000% * 0.0092% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA VAL 114 31.22 +/- 2.15 0.000% * 0.0675% (0.49 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 114 47.32 +/- 5.08 0.000% * 0.5487% (0.40 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 114 - HA VAL 97 46.74 +/- 4.20 0.000% * 0.2518% (0.18 1.0 10.00 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 114 54.53 +/-11.14 0.000% * 0.0987% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 114 57.65 +/-12.20 0.000% * 0.0871% (0.64 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA VAL 114 49.79 +/-11.33 0.000% * 0.0716% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 114 58.09 +/-13.10 0.000% * 0.0290% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA VAL 114 43.15 +/- 4.11 0.000% * 0.0468% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 114 55.19 +/-10.02 0.000% * 0.0935% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 114 55.55 +/-12.18 0.000% * 0.0797% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA VAL 114 56.91 +/-10.52 0.000% * 0.0391% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA VAL 114 58.85 +/-13.72 0.000% * 0.0508% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 367 (2.03, 2.03, 33.13 ppm): 3 diagonal assignments: HB VAL 97 - HB VAL 97 (0.93) kept * HB VAL 114 - HB VAL 114 (0.85) kept QB LYS+ 99 - QB LYS+ 99 (0.29) kept Peak 368 (5.16, 5.16, 53.52 ppm): 1 diagonal assignment: * HA LEU 7 - HA LEU 7 (1.00) kept Peak 369 (1.65, 5.16, 53.52 ppm): 13 chemical-shift based assignments, quality = 0.987, support = 6.34, residual support = 190.9: O HB2 LEU 7 - HA LEU 7 2.99 +/- 0.03 64.217% * 50.1333% (0.99 10.0 6.57 190.86) = 64.715% kept O HG LEU 7 - HA LEU 7 3.36 +/- 0.37 35.405% * 49.5794% (0.98 10.0 5.92 190.86) = 35.285% kept HB VAL 73 - HA LEU 7 7.72 +/- 0.66 0.261% * 0.0078% (0.15 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 7 23.12 +/- 6.63 0.045% * 0.0439% (0.87 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 7 10.12 +/- 1.05 0.053% * 0.0072% (0.14 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA LEU 7 13.30 +/- 0.72 0.009% * 0.0173% (0.34 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 7 15.49 +/- 0.94 0.004% * 0.0266% (0.53 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA LEU 7 14.73 +/- 0.51 0.005% * 0.0141% (0.28 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HA LEU 7 21.99 +/- 3.18 0.001% * 0.0347% (0.69 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA LEU 7 17.66 +/- 1.77 0.002% * 0.0089% (0.18 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HA LEU 7 62.11 +/-12.69 0.000% * 0.0478% (0.95 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HA LEU 7 65.67 +/-13.37 0.000% * 0.0422% (0.84 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HA LEU 7 69.04 +/-13.61 0.000% * 0.0367% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.36, 5.16, 53.52 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 6.18, residual support = 190.9: O HB3 LEU 7 - HA LEU 7 2.33 +/- 0.05 99.792% * 99.3891% (0.97 10.0 6.18 190.86) = 100.000% kept HB2 LYS+ 20 - HA LEU 7 6.99 +/- 0.58 0.154% * 0.0787% (0.76 1.0 0.02 17.61) = 0.000% HB3 LYS+ 58 - HA LEU 7 10.12 +/- 1.05 0.019% * 0.0702% (0.68 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HA LEU 7 10.91 +/- 1.01 0.012% * 0.0387% (0.38 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 7 10.29 +/- 0.55 0.014% * 0.0276% (0.27 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 7 13.30 +/- 1.58 0.004% * 0.0583% (0.57 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 7 13.82 +/- 1.09 0.003% * 0.0787% (0.76 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 7 15.01 +/- 0.98 0.002% * 0.1021% (0.99 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 7 40.83 +/-11.35 0.000% * 0.1021% (0.99 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 7 68.03 +/-13.54 0.000% * 0.0387% (0.38 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - HA LEU 7 65.15 +/-13.73 0.000% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 371 (0.86, 5.16, 53.52 ppm): 13 chemical-shift based assignments, quality = 0.864, support = 6.16, residual support = 188.9: T QD1 LEU 7 - HA LEU 7 3.78 +/- 0.27 68.711% * 93.8327% (0.87 10.00 6.21 190.86) = 98.980% kept QD1 ILE 9 - HA LEU 7 5.18 +/- 0.58 13.479% * 4.6666% (0.61 1.00 1.42 0.91) = 0.966% kept T QD1 LEU 68 - HA LEU 7 6.56 +/- 0.75 3.092% * 0.9383% (0.87 10.00 0.02 0.02) = 0.045% QD1 LEU 50 - HA LEU 7 6.89 +/- 0.92 2.965% * 0.1072% (0.99 1.00 0.02 0.02) = 0.005% QG2 ILE 79 - HA LEU 7 5.59 +/- 0.69 9.543% * 0.0241% (0.22 1.00 0.02 0.02) = 0.004% QG2 ILE 9 - HA LEU 7 7.74 +/- 1.04 1.568% * 0.0527% (0.49 1.00 0.02 0.91) = 0.001% QG2 THR 10 - HA LEU 7 10.29 +/- 0.55 0.181% * 0.0829% (0.77 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - HA LEU 7 9.58 +/- 1.01 0.335% * 0.0189% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HA LEU 7 13.34 +/- 1.07 0.040% * 0.0999% (0.92 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 7 12.81 +/- 1.01 0.057% * 0.0485% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 7 16.90 +/- 0.94 0.010% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 7 15.12 +/- 0.82 0.018% * 0.0270% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 7 48.87 +/-11.36 0.000% * 0.0445% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.79, 5.16, 53.52 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 6.79, residual support = 190.9: T QD2 LEU 7 - HA LEU 7 2.34 +/- 0.37 99.952% * 99.8212% (0.97 10.00 6.79 190.86) = 100.000% kept QD2 LEU 28 - HA LEU 7 10.75 +/- 1.57 0.018% * 0.0955% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 7 10.29 +/- 0.55 0.022% * 0.0575% (0.56 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HA LEU 7 12.44 +/- 1.40 0.008% * 0.0258% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.36, 1.36, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 7 - HB3 LEU 7 (0.50) kept Peak 374 (1.65, 1.65, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 7 - HB2 LEU 7 (0.50) kept Peak 375 (1.06, 1.06, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 50 - HB3 LEU 50 (0.88) kept Peak 376 (1.84, 1.84, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 50 - HB2 LEU 50 (0.88) kept Peak 377 (0.80, 1.36, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 6.34, residual support = 190.9: O T QD2 LEU 7 - HB3 LEU 7 2.32 +/- 0.20 99.886% * 98.3176% (0.47 10.0 10.00 6.34 190.86) = 99.999% kept T QD2 LEU 28 - HB3 LEU 7 8.92 +/- 1.60 0.062% * 1.0188% (0.49 1.0 10.00 0.02 0.02) = 0.001% T QG2 THR 10 - HB3 LEU 7 9.26 +/- 0.56 0.030% * 0.6048% (0.29 1.0 10.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB3 LEU 7 10.67 +/- 1.45 0.022% * 0.0588% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 378 (0.87, 1.36, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.48, support = 5.98, residual support = 190.8: O T QD1 LEU 7 - HB3 LEU 7 2.87 +/- 0.28 86.659% * 98.0403% (0.48 10.0 10.00 5.98 190.86) = 99.971% kept T QD1 LEU 68 - HB3 LEU 7 5.57 +/- 0.82 2.399% * 0.7377% (0.36 1.0 10.00 0.02 0.02) = 0.021% QD1 ILE 9 - HB3 LEU 7 4.80 +/- 0.81 6.869% * 0.0455% (0.22 1.0 1.00 0.02 0.91) = 0.004% QD1 LEU 50 - HB3 LEU 7 5.81 +/- 0.81 2.199% * 0.1007% (0.49 1.0 1.00 0.02 0.02) = 0.003% T QG2 THR 10 - HB3 LEU 7 9.26 +/- 0.56 0.092% * 0.7889% (0.39 1.0 10.00 0.02 0.02) = 0.001% QG2 ILE 9 - HB3 LEU 7 7.01 +/- 1.23 1.650% * 0.0347% (0.17 1.0 1.00 0.02 0.91) = 0.001% QG2 VAL 38 - HB3 LEU 7 9.41 +/- 1.08 0.086% * 0.0282% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 7 12.86 +/- 1.24 0.013% * 0.0813% (0.40 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 7 12.04 +/- 1.06 0.018% * 0.0314% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 7 15.32 +/- 1.00 0.004% * 0.0381% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 7 13.54 +/- 0.83 0.009% * 0.0157% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 7 48.54 +/-10.76 0.000% * 0.0575% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 379 (0.87, 1.65, 46.40 ppm): 11 chemical-shift based assignments, quality = 0.494, support = 6.32, residual support = 190.8: O T QD1 LEU 7 - HB2 LEU 7 2.17 +/- 0.08 90.063% * 98.8884% (0.49 10.0 10.00 6.32 190.86) = 99.988% kept T QD1 LEU 68 - HB2 LEU 7 4.79 +/- 0.70 1.098% * 0.6454% (0.32 1.0 10.00 0.02 0.02) = 0.008% QD1 ILE 9 - HB2 LEU 7 3.88 +/- 0.83 7.839% * 0.0374% (0.19 1.0 1.00 0.02 0.91) = 0.003% QG2 ILE 9 - HB2 LEU 7 6.32 +/- 1.33 0.805% * 0.0277% (0.14 1.0 1.00 0.02 0.91) = 0.000% QD1 LEU 50 - HB2 LEU 7 6.81 +/- 0.82 0.130% * 0.0963% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 7 9.15 +/- 0.56 0.017% * 0.0780% (0.39 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - HB2 LEU 7 8.45 +/- 1.10 0.038% * 0.0340% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 7 11.65 +/- 1.23 0.005% * 0.0724% (0.36 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 7 11.50 +/- 0.90 0.005% * 0.0249% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 7 15.28 +/- 0.95 0.001% * 0.0308% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 7 48.13 +/-10.26 0.000% * 0.0645% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.36, 1.65, 46.40 ppm): 11 chemical-shift based assignments, quality = 0.494, support = 5.43, residual support = 190.9: O HB3 LEU 7 - HB2 LEU 7 1.75 +/- 0.00 99.864% * 99.4717% (0.49 10.0 5.43 190.86) = 100.000% kept HB2 LYS+ 20 - HB2 LEU 7 5.54 +/- 0.49 0.113% * 0.0528% (0.26 1.0 0.02 17.61) = 0.000% HB3 LEU 35 - HB2 LEU 7 8.52 +/- 1.01 0.010% * 0.0199% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 7 10.45 +/- 1.02 0.003% * 0.0719% (0.36 1.0 0.02 0.02) = 0.000% HG LEU 28 - HB2 LEU 7 10.88 +/- 1.49 0.002% * 0.0804% (0.40 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 7 9.15 +/- 0.56 0.005% * 0.0257% (0.13 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 7 11.39 +/- 0.91 0.002% * 0.0528% (0.26 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 7 13.66 +/- 0.82 0.000% * 0.0871% (0.43 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 7 39.97 +/-10.21 0.000% * 0.0871% (0.43 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 7 64.33 +/-12.80 0.000% * 0.0310% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 7 67.21 +/-12.64 0.000% * 0.0199% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.65, 1.36, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.493, support = 5.46, residual support = 190.9: O HB2 LEU 7 - HB3 LEU 7 1.75 +/- 0.00 91.500% * 50.1333% (0.49 10.0 5.43 190.86) = 91.653% kept O HG LEU 7 - HB3 LEU 7 2.73 +/- 0.32 8.426% * 49.5794% (0.49 10.0 5.71 190.86) = 8.347% kept HB VAL 73 - HB3 LEU 7 6.27 +/- 0.71 0.065% * 0.0078% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 7 9.02 +/- 0.95 0.006% * 0.0072% (0.07 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 7 22.48 +/- 5.84 0.000% * 0.0439% (0.43 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 LEU 7 12.31 +/- 0.80 0.001% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB3 LEU 7 13.61 +/- 0.89 0.000% * 0.0266% (0.26 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 7 13.57 +/- 0.80 0.000% * 0.0141% (0.14 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 LEU 7 15.90 +/- 2.06 0.000% * 0.0089% (0.09 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HB3 LEU 7 20.64 +/- 3.03 0.000% * 0.0347% (0.34 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 LEU 7 61.72 +/-12.23 0.000% * 0.0478% (0.47 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 LEU 7 65.22 +/-12.85 0.000% * 0.0422% (0.42 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 LEU 7 68.59 +/-13.18 0.000% * 0.0367% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 383 (1.26, 1.06, 46.40 ppm): 10 chemical-shift based assignments, quality = 0.85, support = 5.84, residual support = 169.1: O T HG LEU 50 - HB3 LEU 50 2.94 +/- 0.14 57.671% * 94.4303% (0.87 10.0 10.00 5.86 173.04) = 97.132% kept HB3 LYS+ 58 - HB3 LEU 50 3.40 +/- 0.64 31.011% * 5.1663% (0.18 1.0 1.00 5.37 36.22) = 2.858% kept HG13 ILE 79 - HB3 LEU 50 4.68 +/- 1.17 10.980% * 0.0539% (0.50 1.0 1.00 0.02 9.28) = 0.011% HB3 LEU 61 - HB3 LEU 50 8.94 +/- 1.25 0.177% * 0.0539% (0.50 1.0 1.00 0.02 1.41) = 0.000% HG LEU 31 - HB3 LEU 50 9.18 +/- 1.02 0.085% * 0.0934% (0.86 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 50 10.46 +/- 1.25 0.042% * 0.0481% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LEU 50 10.93 +/- 1.22 0.028% * 0.0238% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HB3 LEU 50 13.87 +/- 1.06 0.006% * 0.0147% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB3 LEU 50 23.37 +/- 5.09 0.001% * 0.0539% (0.50 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB3 LEU 50 54.08 +/-11.32 0.000% * 0.0616% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 384 (0.86, 1.06, 46.40 ppm): 14 chemical-shift based assignments, quality = 0.861, support = 5.51, residual support = 173.0: O T QD1 LEU 50 - HB3 LEU 50 2.32 +/- 0.23 96.430% * 98.3605% (0.86 10.0 10.00 5.51 173.04) = 99.998% kept QG2 ILE 79 - HB3 LEU 50 4.83 +/- 0.88 2.984% * 0.0250% (0.22 1.0 1.00 0.02 9.28) = 0.001% T QD1 LEU 68 - HB3 LEU 50 8.41 +/- 1.00 0.077% * 0.8999% (0.79 1.0 10.00 0.02 0.02) = 0.001% QD1 LEU 7 - HB3 LEU 50 6.87 +/- 1.06 0.343% * 0.0838% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB3 LEU 50 8.68 +/- 1.01 0.053% * 0.1548% (0.14 1.0 10.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB3 LEU 50 9.57 +/- 1.14 0.047% * 0.0649% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 50 10.48 +/- 1.60 0.029% * 0.0528% (0.46 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 50 10.46 +/- 1.25 0.019% * 0.0766% (0.67 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 50 11.84 +/- 1.01 0.008% * 0.0279% (0.24 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 50 13.63 +/- 0.89 0.003% * 0.0568% (0.50 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 50 14.21 +/- 1.30 0.003% * 0.0488% (0.43 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 50 16.76 +/- 1.50 0.001% * 0.0949% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - HB3 LEU 50 13.79 +/- 1.25 0.003% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 50 49.06 +/-11.10 0.000% * 0.0377% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 1.84, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.78, support = 5.95, residual support = 156.4: O T HG LEU 50 - HB2 LEU 50 2.61 +/- 0.21 55.991% * 79.2081% (0.86 10.0 10.00 5.99 173.04) = 87.961% kept T HB3 LYS+ 58 - HB2 LEU 50 3.55 +/- 1.47 35.778% * 16.0473% (0.17 1.0 10.00 5.86 36.22) = 11.387% kept HG13 ILE 79 - HB2 LEU 50 4.52 +/- 1.02 8.012% * 4.0959% (0.46 1.0 1.00 1.93 9.28) = 0.651% kept T QG2 THR 10 - HB2 LEU 50 10.50 +/- 1.53 0.028% * 0.4101% (0.45 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB2 LEU 50 9.17 +/- 1.42 0.112% * 0.0490% (0.53 1.0 1.00 0.02 1.41) = 0.000% HG LEU 31 - HB2 LEU 50 9.10 +/- 1.10 0.061% * 0.0801% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LEU 50 10.86 +/- 1.08 0.017% * 0.0180% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 50 23.45 +/- 4.88 0.001% * 0.0425% (0.46 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 50 54.24 +/-11.32 0.000% * 0.0490% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 386 (0.86, 1.84, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.863, support = 5.53, residual support = 171.4: O T QD1 LEU 50 - HB2 LEU 50 2.47 +/- 0.33 94.908% * 79.9835% (0.87 10.0 10.00 5.56 173.04) = 98.993% kept T QG2 ILE 79 - HB2 LEU 50 4.78 +/- 0.80 4.290% * 17.9661% (0.20 1.0 10.00 2.57 9.28) = 1.005% kept T QD1 LEU 68 - HB2 LEU 50 8.30 +/- 0.86 0.121% * 0.7000% (0.76 1.0 10.00 0.02 0.02) = 0.001% QD1 LEU 7 - HB2 LEU 50 6.72 +/- 0.81 0.499% * 0.0700% (0.76 1.0 1.00 0.02 0.02) = 0.000% T QG2 ILE 9 - HB2 LEU 50 10.41 +/- 2.09 0.061% * 0.3928% (0.43 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 50 10.50 +/- 1.53 0.036% * 0.6181% (0.67 1.0 10.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 50 9.46 +/- 1.18 0.058% * 0.0489% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 50 11.96 +/- 0.88 0.011% * 0.0201% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 50 13.75 +/- 0.71 0.004% * 0.0425% (0.46 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 50 14.19 +/- 1.11 0.005% * 0.0362% (0.39 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 50 16.70 +/- 1.22 0.002% * 0.0745% (0.81 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - HB2 LEU 50 13.70 +/- 1.12 0.006% * 0.0141% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 50 49.20 +/-11.11 0.000% * 0.0332% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 387 (5.22, 1.84, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.58, residual support = 173.0: O T HA LEU 50 - HB2 LEU 50 2.70 +/- 0.29 99.919% * 99.4410% (0.86 10.0 10.00 5.58 173.04) = 100.000% kept T HA ALA 81 - HB2 LEU 50 9.12 +/- 0.91 0.075% * 0.5337% (0.46 1.0 10.00 0.02 0.02) = 0.000% HA TYR 22 - HB2 LEU 50 13.86 +/- 0.82 0.006% * 0.0253% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 388 (5.16, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.498, support = 6.57, residual support = 190.9: O T HA LEU 7 - HB2 LEU 7 2.99 +/- 0.03 99.961% * 99.9394% (0.50 10.0 10.00 6.57 190.86) = 100.000% kept HA PHE 51 - HB2 LEU 7 11.28 +/- 0.87 0.039% * 0.0606% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 389 (5.16, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.488, support = 6.18, residual support = 190.9: O T HA LEU 7 - HB3 LEU 7 2.33 +/- 0.05 99.978% * 99.9504% (0.49 10.0 10.00 6.18 190.86) = 100.000% kept HA PHE 51 - HB3 LEU 7 9.68 +/- 0.77 0.022% * 0.0496% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 390 (5.22, 1.06, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.52, residual support = 173.0: O T HA LEU 50 - HB3 LEU 50 2.80 +/- 0.24 99.898% * 99.4410% (0.86 10.0 10.00 5.52 173.04) = 99.999% kept T HA ALA 81 - HB3 LEU 50 9.09 +/- 0.88 0.096% * 0.5337% (0.46 1.0 10.00 0.02 0.02) = 0.001% HA TYR 22 - HB3 LEU 50 14.02 +/- 1.07 0.007% * 0.0253% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 391 (5.22, 5.22, 53.19 ppm): 1 diagonal assignment: * HA LEU 50 - HA LEU 50 (0.99) kept Peak 393 (1.84, 5.22, 53.19 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 5.58, residual support = 173.0: O T HB2 LEU 50 - HA LEU 50 2.70 +/- 0.29 93.299% * 98.7702% (0.96 10.0 10.00 5.58 173.04) = 99.998% kept HB2 LYS+ 58 - HA LEU 50 5.45 +/- 0.62 2.109% * 0.0384% (0.37 1.0 1.00 0.02 36.22) = 0.001% QB GLU- 60 - HA LEU 50 6.43 +/- 1.78 4.412% * 0.0179% (0.17 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 82 - HA LEU 50 10.96 +/- 0.94 0.027% * 0.7822% (0.76 1.0 10.00 0.02 0.02) = 0.000% QB LYS+ 32 - HA LEU 50 10.17 +/- 1.06 0.045% * 0.0782% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HA LEU 50 11.11 +/- 1.99 0.040% * 0.0743% (0.72 1.0 1.00 0.02 0.02) = 0.000% HG LEU 35 - HA LEU 50 11.36 +/- 1.12 0.026% * 0.0498% (0.48 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LEU 50 12.90 +/- 1.08 0.010% * 0.0918% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 35 - HA LEU 50 12.10 +/- 0.77 0.016% * 0.0498% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 46 - HA LEU 50 12.71 +/- 0.60 0.010% * 0.0316% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LEU 50 14.30 +/- 0.73 0.005% * 0.0158% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.26, 5.22, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.981, support = 5.34, residual support = 171.7: O T HG LEU 50 - HA LEU 50 2.76 +/- 0.22 82.417% * 92.3820% (0.98 10.0 10.00 5.36 173.04) = 99.166% kept HG13 ILE 79 - HA LEU 50 4.32 +/- 0.63 8.801% * 7.2574% (0.56 1.0 1.00 2.75 9.28) = 0.832% kept HB3 LYS+ 58 - HA LEU 50 4.28 +/- 0.54 8.591% * 0.0188% (0.20 1.0 1.00 0.02 36.22) = 0.002% HG LEU 31 - HA LEU 50 9.82 +/- 0.92 0.049% * 0.0914% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 50 9.45 +/- 1.19 0.080% * 0.0470% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HA LEU 50 10.55 +/- 1.19 0.039% * 0.0528% (0.56 1.0 1.00 0.02 1.41) = 0.000% HB3 LEU 31 - HA LEU 50 11.66 +/- 0.93 0.017% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HA LEU 50 13.46 +/- 0.60 0.006% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HA LEU 50 23.29 +/- 5.48 0.001% * 0.0528% (0.56 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 50 53.88 +/-11.77 0.000% * 0.0603% (0.64 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 395 (1.05, 5.22, 53.19 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.52, residual support = 173.0: O T HB3 LEU 50 - HA LEU 50 2.80 +/- 0.24 99.336% * 99.2986% (0.96 10.0 10.00 5.52 173.04) = 99.998% kept T QB ALA 81 - HA LEU 50 7.60 +/- 0.39 0.292% * 0.5008% (0.48 1.0 10.00 0.02 0.02) = 0.001% QD2 LEU 71 - HA LEU 50 8.54 +/- 1.10 0.253% * 0.0993% (0.96 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 50 9.45 +/- 1.19 0.119% * 0.1013% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 396 (0.87, 5.22, 53.19 ppm): 11 chemical-shift based assignments, quality = 0.974, support = 5.11, residual support = 173.0: T QD1 LEU 50 - HA LEU 50 3.81 +/- 0.13 92.634% * 98.5497% (0.97 10.00 5.11 173.04) = 99.986% kept T QG2 ILE 9 - HA LEU 50 9.50 +/- 1.81 1.495% * 0.3103% (0.31 10.00 0.02 0.02) = 0.005% T QD1 LEU 68 - HA LEU 50 9.00 +/- 0.78 0.629% * 0.6906% (0.68 10.00 0.02 0.02) = 0.005% QD1 LEU 7 - HA LEU 50 6.91 +/- 0.70 3.202% * 0.0985% (0.97 1.00 0.02 0.02) = 0.003% QD1 ILE 9 - HA LEU 50 8.64 +/- 1.17 1.233% * 0.0413% (0.41 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA LEU 50 9.45 +/- 1.19 0.604% * 0.0783% (0.77 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - HA LEU 50 12.76 +/- 0.85 0.075% * 0.0310% (0.31 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 50 13.63 +/- 0.75 0.050% * 0.0343% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 50 13.24 +/- 0.91 0.059% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HA LEU 50 16.25 +/- 1.16 0.018% * 0.0768% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 50 48.85 +/-11.59 0.000% * 0.0610% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 398 (0.79, 0.79, 25.04 ppm): 1 diagonal assignment: * QD2 LEU 7 - QD2 LEU 7 (1.00) kept Peak 399 (0.79, 1.65, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.497, support = 6.78, residual support = 190.8: O T QD2 LEU 7 - HB2 LEU 7 3.16 +/- 0.05 99.285% * 98.9136% (0.50 10.0 10.00 6.78 190.86) = 99.996% kept T QD2 LEU 28 - HB2 LEU 7 8.70 +/- 1.45 0.389% * 0.9891% (0.50 1.0 10.00 0.02 0.02) = 0.004% QG2 THR 10 - HB2 LEU 7 9.15 +/- 0.56 0.184% * 0.0565% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 LEU 7 11.03 +/- 1.59 0.142% * 0.0408% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.71, 0.84, 59.34 ppm): 14 chemical-shift based assignments, quality = 0.262, support = 6.27, residual support = 257.3: T QD1 ILE 79 - QG2 ILE 79 1.87 +/- 0.12 73.144% * 38.4126% (0.26 10.00 6.41 267.50) = 95.715% kept QD2 LEU 35 - QG2 ILE 9 2.77 +/- 0.98 22.722% * 2.9257% (0.15 1.00 2.65 1.23) = 2.265% kept T QG2 THR 10 - QG2 ILE 9 4.08 +/- 0.59 1.276% * 43.7555% (0.30 10.00 3.98 62.77) = 1.902% kept T QG2 THR 10 - QG2 ILE 79 5.52 +/- 0.83 0.198% * 13.0773% (0.09 10.00 1.93 0.12) = 0.088% T QD1 ILE 79 - QG2 ILE 9 6.60 +/- 1.71 0.672% * 1.2376% (0.85 10.00 0.02 0.02) = 0.028% QG2 VAL 73 - QG2 ILE 79 4.03 +/- 0.60 1.076% * 0.0378% (0.26 1.00 0.02 3.41) = 0.001% QG2 VAL 73 - QG2 ILE 9 7.82 +/- 1.70 0.069% * 0.1219% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - QG2 ILE 79 4.57 +/- 0.88 0.739% * 0.0069% (0.05 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - QG2 ILE 9 7.90 +/- 0.83 0.019% * 0.0766% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - QG2 ILE 79 7.20 +/- 0.64 0.034% * 0.0384% (0.26 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - QG2 ILE 9 11.19 +/- 1.94 0.010% * 0.1238% (0.85 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - QG2 ILE 79 6.79 +/- 0.37 0.037% * 0.0238% (0.16 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - QG2 ILE 9 11.45 +/- 1.05 0.002% * 0.1238% (0.85 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - QG2 ILE 79 10.53 +/- 0.50 0.002% * 0.0384% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 405 (1.45, 0.84, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.738, support = 4.65, residual support = 130.3: O T HG13 ILE 9 - QG2 ILE 9 2.37 +/- 0.38 62.748% * 75.2839% (0.80 10.0 10.00 4.46 116.83) = 90.367% kept O T HG12 ILE 79 - QG2 ILE 79 2.70 +/- 0.29 33.688% * 14.3306% (0.15 10.0 10.00 6.64 267.50) = 9.235% kept T HG13 ILE 9 - QG2 ILE 79 5.64 +/- 1.20 2.644% * 7.7572% (0.25 1.0 10.00 0.66 0.02) = 0.392% T HG12 ILE 79 - QG2 ILE 9 7.59 +/- 1.70 0.425% * 0.4617% (0.49 1.0 10.00 0.02 0.02) = 0.004% T HG2 ARG+ 78 - QG2 ILE 79 6.63 +/- 0.88 0.171% * 0.2481% (0.26 1.0 10.00 0.02 73.71) = 0.001% T HG2 ARG+ 78 - QG2 ILE 9 8.89 +/- 1.39 0.040% * 0.7994% (0.85 1.0 10.00 0.02 0.02) = 0.001% T HB3 LYS+ 58 - QG2 ILE 79 7.42 +/- 0.75 0.085% * 0.2530% (0.27 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.71 +/- 1.66 0.006% * 0.8152% (0.87 1.0 10.00 0.02 0.02) = 0.000% QB ALA 13 - QG2 ILE 9 6.84 +/- 1.15 0.141% * 0.0227% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - QG2 ILE 79 8.71 +/- 0.97 0.031% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - QG2 ILE 79 9.13 +/- 0.60 0.019% * 0.0070% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - QG2 ILE 9 13.93 +/- 1.96 0.003% * 0.0161% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 406 (1.49, 0.84, 59.34 ppm): 16 chemical-shift based assignments, quality = 0.645, support = 4.31, residual support = 128.5: O HG12 ILE 9 - QG2 ILE 9 2.69 +/- 0.26 49.499% * 89.0136% (0.69 10.0 1.00 4.11 116.83) = 92.232% kept O T HG12 ILE 79 - QG2 ILE 79 2.70 +/- 0.29 48.271% * 7.6815% (0.06 10.0 10.00 6.64 267.50) = 7.762% kept T HG12 ILE 79 - QG2 ILE 9 7.59 +/- 1.70 0.438% * 0.2475% (0.19 1.0 10.00 0.02 0.02) = 0.002% T HB3 ARG+ 47 - QG2 ILE 9 9.60 +/- 1.48 0.048% * 1.0516% (0.82 1.0 10.00 0.02 0.02) = 0.001% T HB3 ARG+ 47 - QG2 ILE 79 7.38 +/- 0.64 0.138% * 0.3264% (0.25 1.0 10.00 0.02 0.02) = 0.001% T HB3 LYS+ 58 - QG2 ILE 79 7.42 +/- 0.75 0.127% * 0.3142% (0.25 1.0 10.00 0.02 0.02) = 0.001% HG12 ILE 9 - QG2 ILE 79 6.37 +/- 1.27 0.908% * 0.0276% (0.22 1.0 1.00 0.02 0.02) = 0.001% T HB3 LYS+ 58 - QG2 ILE 9 12.71 +/- 1.66 0.007% * 1.0123% (0.79 1.0 10.00 0.02 0.02) = 0.000% QG LYS+ 33 - QG2 ILE 9 8.63 +/- 0.56 0.048% * 0.1102% (0.86 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - QG2 ILE 9 8.01 +/- 0.78 0.101% * 0.0379% (0.30 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - QG2 ILE 79 6.68 +/- 1.06 0.308% * 0.0118% (0.09 1.0 1.00 0.02 0.39) = 0.000% HB2 LYS+ 21 - QG2 ILE 9 9.91 +/- 0.79 0.023% * 0.0807% (0.63 1.0 1.00 0.02 1.31) = 0.000% QG LYS+ 33 - QG2 ILE 79 9.69 +/- 0.86 0.025% * 0.0342% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 79 10.56 +/- 0.73 0.017% * 0.0251% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - QG2 ILE 9 10.16 +/- 0.91 0.020% * 0.0195% (0.15 1.0 1.00 0.02 1.31) = 0.000% QD LYS+ 21 - QG2 ILE 79 10.08 +/- 0.84 0.024% * 0.0060% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 407 (2.01, 0.84, 59.34 ppm): 30 chemical-shift based assignments, quality = 0.619, support = 4.95, residual support = 133.0: O T HB ILE 9 - QG2 ILE 9 2.11 +/- 0.02 41.289% * 51.4515% (0.75 10.0 10.00 4.92 116.83) = 69.134% kept O T HB ILE 79 - QG2 ILE 79 2.12 +/- 0.01 40.576% * 13.3683% (0.20 10.0 10.00 6.70 267.50) = 17.652% kept T QB MET 18 - QG2 ILE 9 3.27 +/- 1.13 12.022% * 33.5814% (0.49 1.0 10.00 2.76 37.98) = 13.138% kept T HB ILE 79 - QG2 ILE 9 5.94 +/- 1.85 5.348% * 0.4307% (0.63 1.0 10.00 0.02 0.02) = 0.075% T HB ILE 9 - QG2 ILE 79 5.98 +/- 1.12 0.182% * 0.1597% (0.23 1.0 10.00 0.02 0.02) = 0.001% HG3 MET 46 - QG2 ILE 9 6.62 +/- 1.08 0.082% * 0.0588% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 ILE 9 6.78 +/- 0.80 0.060% * 0.0572% (0.84 1.0 1.00 0.02 0.02) = 0.000% T QB MET 18 - QG2 ILE 79 7.26 +/- 0.55 0.028% * 0.1042% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 79 7.37 +/- 1.99 0.091% * 0.0180% (0.26 1.0 1.00 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 9 10.17 +/- 1.35 0.005% * 0.2887% (0.42 1.0 10.00 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 79 8.24 +/- 0.98 0.015% * 0.0896% (0.13 1.0 10.00 0.02 0.02) = 0.000% HG3 MET 46 - QG2 ILE 79 6.71 +/- 0.92 0.055% * 0.0182% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 9 8.00 +/- 0.53 0.015% * 0.0360% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 79 6.04 +/- 0.89 0.129% * 0.0036% (0.05 1.0 1.00 0.02 4.69) = 0.000% HB3 LYS+ 34 - QG2 ILE 79 7.92 +/- 0.59 0.017% * 0.0178% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - QG2 ILE 9 7.44 +/- 1.06 0.031% * 0.0080% (0.12 1.0 1.00 0.02 0.20) = 0.000% HG3 GLU- 60 - QG2 ILE 9 12.13 +/- 2.68 0.003% * 0.0581% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 9 10.00 +/- 1.78 0.010% * 0.0117% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 79 9.04 +/- 0.96 0.009% * 0.0112% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - QG2 ILE 79 9.01 +/- 1.54 0.027% * 0.0025% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 9 16.23 +/- 4.01 0.001% * 0.0431% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 9 14.79 +/- 3.03 0.001% * 0.0202% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 9 16.64 +/- 3.63 0.000% * 0.0244% (0.36 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 9 20.15 +/- 5.36 0.000% * 0.0453% (0.66 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 79 16.69 +/- 3.60 0.001% * 0.0134% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 79 15.22 +/- 2.41 0.000% * 0.0063% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 79 16.83 +/- 3.18 0.000% * 0.0076% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 79 21.10 +/- 4.58 0.000% * 0.0141% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 9 46.07 +/- 9.85 0.000% * 0.0384% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 79 47.36 +/- 9.53 0.000% * 0.0119% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 408 (5.53, 0.84, 59.34 ppm): 2 chemical-shift based assignments, quality = 0.774, support = 4.83, residual support = 116.0: O T HA ILE 9 - QG2 ILE 9 2.50 +/- 0.25 92.557% * 91.9302% (0.78 10.0 10.00 4.86 116.83) = 99.299% kept T HA ILE 9 - QG2 ILE 79 4.01 +/- 0.68 7.443% * 8.0698% (0.24 1.0 10.00 0.57 0.02) = 0.701% kept Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 409 (3.82, 3.82, 58.69 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (0.97) kept Peak 410 (0.33, 3.82, 58.69 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 6.24, residual support = 230.7: T QD2 LEU 31 - HA LEU 31 2.44 +/- 0.41 100.000% *100.0000% (0.82 10.00 6.24 230.69) = 100.000% kept Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 411 (0.65, 3.82, 58.69 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 6.28, residual support = 230.7: T QD1 LEU 31 - HA LEU 31 3.50 +/- 0.55 94.488% * 99.8187% (0.94 10.00 6.28 230.69) = 99.995% kept QD1 ILE 48 - HA LEU 31 6.45 +/- 1.10 3.927% * 0.1034% (0.98 1.00 0.02 0.02) = 0.004% QG1 VAL 4 - HA LEU 31 8.10 +/- 0.32 0.783% * 0.0388% (0.37 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 31 10.12 +/- 1.17 0.334% * 0.0231% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 24 - HA LEU 31 9.02 +/- 0.63 0.468% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.07 A, kept. Peak 412 (1.27, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.543, support = 5.98, residual support = 230.7: O T HB3 LEU 31 - HA LEU 31 2.38 +/- 0.26 91.163% * 40.6130% (0.51 10.0 10.00 5.98 230.69) = 87.775% kept O T HG LEU 31 - HA LEU 31 3.76 +/- 0.27 8.741% * 58.9932% (0.75 10.0 10.00 5.98 230.69) = 12.225% kept HG13 ILE 79 - HA LEU 31 9.58 +/- 0.88 0.035% * 0.0670% (0.85 1.0 1.00 0.02 0.37) = 0.000% QG2 THR 10 - HA LEU 31 10.12 +/- 1.17 0.025% * 0.0372% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HA LEU 31 10.03 +/- 0.79 0.020% * 0.0290% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - HA LEU 31 13.45 +/- 0.77 0.004% * 0.0713% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HA LEU 31 12.07 +/- 1.84 0.009% * 0.0215% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HA LEU 31 20.00 +/- 5.14 0.002% * 0.0670% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 31 15.61 +/- 1.24 0.001% * 0.0178% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HA LEU 31 19.34 +/- 3.24 0.001% * 0.0119% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 31 51.16 +/- 9.20 0.000% * 0.0713% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 413 (2.05, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.817, support = 6.31, residual support = 230.7: O T HB2 LEU 31 - HA LEU 31 2.86 +/- 0.16 99.537% * 99.4873% (0.82 10.0 10.00 6.31 230.69) = 100.000% kept HB VAL 38 - HA LEU 31 8.99 +/- 0.55 0.114% * 0.0995% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HA LEU 31 8.77 +/- 0.93 0.155% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA LEU 31 8.83 +/- 0.71 0.124% * 0.0184% (0.15 1.0 1.00 0.02 0.37) = 0.000% QB MET 18 - HA LEU 31 10.48 +/- 0.67 0.043% * 0.0297% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA LEU 31 14.80 +/- 1.35 0.007% * 0.0771% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA LEU 31 17.99 +/- 4.49 0.006% * 0.0534% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA LEU 31 20.13 +/- 5.32 0.007% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA LEU 31 19.30 +/- 4.80 0.007% * 0.0184% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 31 21.74 +/- 0.96 0.001% * 0.1033% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA LEU 31 55.59 +/- 9.97 0.000% * 0.0236% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 414 (1.29, 1.29, 40.90 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (0.32) kept Peak 415 (2.06, 2.06, 40.90 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (0.32) kept Peak 416 (0.33, 1.29, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.21, residual support = 230.7: O T QD2 LEU 31 - HB3 LEU 31 2.54 +/- 0.24 100.000% *100.0000% (0.31 10.0 10.00 6.21 230.69) = 100.000% kept Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 417 (0.65, 1.29, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.314, support = 6.08, residual support = 223.4: O T QD1 LEU 31 - HB3 LEU 31 2.95 +/- 0.36 92.803% * 68.4220% (0.31 10.0 10.00 6.25 230.69) = 96.823% kept T QD1 ILE 48 - HB3 LEU 31 5.94 +/- 1.71 6.647% * 31.3242% (0.32 1.0 10.00 0.90 0.02) = 3.175% kept T QG1 VAL 4 - HB3 LEU 31 7.90 +/- 0.99 0.487% * 0.2381% (0.11 1.0 10.00 0.02 0.02) = 0.002% QG2 THR 10 - HB3 LEU 31 10.34 +/- 1.51 0.063% * 0.0157% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 418 (3.82, 1.29, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 5.98, residual support = 230.7: O T HA LEU 31 - HB3 LEU 31 2.38 +/- 0.26 99.939% * 99.8017% (0.31 10.0 10.00 5.98 230.69) = 100.000% kept HA1 GLY 64 - HB3 LEU 31 9.16 +/- 0.90 0.060% * 0.0382% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 31 17.75 +/- 1.18 0.001% * 0.0178% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 31 26.30 +/- 5.05 0.000% * 0.0227% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 31 48.37 +/- 9.55 0.000% * 0.0739% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HB3 LEU 31 41.48 +/- 8.63 0.000% * 0.0456% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 419 (3.82, 2.06, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 6.31, residual support = 230.7: O T HA LEU 31 - HB2 LEU 31 2.86 +/- 0.16 99.724% * 99.1915% (0.31 10.0 10.00 6.31 230.69) = 99.998% kept T HA1 GLY 64 - HB2 LEU 31 7.96 +/- 0.62 0.274% * 0.6138% (0.19 1.0 10.00 0.02 0.02) = 0.002% HD2 PRO 17 - HB2 LEU 31 18.09 +/- 1.07 0.002% * 0.0345% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB2 LEU 31 26.05 +/- 4.78 0.000% * 0.0416% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HB2 LEU 31 48.12 +/- 9.47 0.000% * 0.0934% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 31 41.27 +/- 8.34 0.000% * 0.0252% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.29, 2.06, 40.90 ppm): 12 chemical-shift based assignments, quality = 0.314, support = 6.28, residual support = 230.7: O HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 89.231% * 84.6526% (0.32 10.0 1.00 6.28 230.69) = 97.968% kept O T HG LEU 31 - HB2 LEU 31 2.51 +/- 0.10 10.565% * 14.8253% (0.06 10.0 10.00 6.28 230.69) = 2.031% kept HG12 ILE 48 - HB2 LEU 31 5.87 +/- 1.26 0.187% * 0.0581% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 79 - HB2 LEU 31 8.37 +/- 1.00 0.010% * 0.0707% (0.27 1.0 1.00 0.02 0.37) = 0.000% QG LYS+ 21 - HB2 LEU 31 11.00 +/- 0.89 0.002% * 0.0817% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 31 10.19 +/- 1.36 0.003% * 0.0369% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - HB2 LEU 31 11.75 +/- 0.75 0.001% * 0.0261% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 LEU 31 12.13 +/- 0.86 0.001% * 0.0261% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 31 13.64 +/- 1.23 0.000% * 0.0255% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 31 20.29 +/- 5.00 0.000% * 0.0707% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LEU 31 18.89 +/- 3.49 0.000% * 0.0615% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 31 51.61 +/- 9.32 0.000% * 0.0647% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 421 (0.65, 2.06, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.313, support = 6.6, residual support = 230.7: O T QD1 LEU 31 - HB2 LEU 31 2.31 +/- 0.31 95.139% * 99.8407% (0.31 10.0 10.00 6.60 230.69) = 99.995% kept QD1 ILE 48 - HB2 LEU 31 5.48 +/- 1.45 4.796% * 0.1016% (0.32 1.0 1.00 0.02 0.02) = 0.005% QG1 VAL 4 - HB2 LEU 31 8.81 +/- 0.67 0.042% * 0.0347% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 31 10.19 +/- 1.36 0.023% * 0.0229% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.33, 2.06, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.49, residual support = 230.7: O T QD2 LEU 31 - HB2 LEU 31 3.12 +/- 0.25 100.000% *100.0000% (0.31 10.0 10.00 6.49 230.69) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 423 (1.26, 1.26, 27.31 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (1.00) kept Peak 424 (0.66, 1.26, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 6.25, residual support = 230.7: O T QD1 LEU 31 - HG LEU 31 2.10 +/- 0.01 97.723% * 99.8512% (1.00 10.0 10.00 6.25 230.69) = 99.998% kept QD1 ILE 48 - HG LEU 31 4.95 +/- 1.31 2.203% * 0.0981% (0.98 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 4 - HG LEU 31 8.06 +/- 0.93 0.040% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 31 9.45 +/- 1.60 0.035% * 0.0229% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 425 (0.33, 1.26, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.21, residual support = 230.7: O T QD2 LEU 31 - HG LEU 31 2.11 +/- 0.02 100.000% *100.0000% (0.96 10.0 10.00 6.21 230.69) = 100.000% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 426 (2.06, 1.26, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 6.28, residual support = 230.7: O T HB2 LEU 31 - HG LEU 31 2.51 +/- 0.10 99.877% * 99.5888% (0.92 10.0 10.00 6.28 230.69) = 100.000% kept HB VAL 43 - HG LEU 31 9.50 +/- 1.45 0.065% * 0.0525% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HG LEU 31 10.34 +/- 0.61 0.023% * 0.0996% (0.92 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG LEU 31 12.04 +/- 1.33 0.011% * 0.0568% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG LEU 31 10.54 +/- 0.64 0.020% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG LEU 31 18.34 +/- 1.01 0.001% * 0.1021% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG LEU 31 18.33 +/- 4.18 0.002% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG LEU 31 20.46 +/- 4.88 0.001% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG LEU 31 56.59 +/-10.53 0.000% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 427 (3.82, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.98, residual support = 230.7: O T HA LEU 31 - HG LEU 31 3.76 +/- 0.27 99.495% * 99.7559% (0.99 10.0 10.00 5.98 230.69) = 100.000% kept HA1 GLY 64 - HG LEU 31 9.50 +/- 0.72 0.485% * 0.0570% (0.57 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 31 16.43 +/- 1.23 0.019% * 0.0311% (0.31 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HG LEU 31 26.42 +/- 5.11 0.002% * 0.0378% (0.38 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HG LEU 31 48.51 +/- 9.82 0.000% * 0.0903% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HG LEU 31 41.64 +/- 9.04 0.000% * 0.0280% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.02 A, kept. Peak 428 (0.66, 0.66, 26.34 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 429 (0.33, 0.66, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 6.46, residual support = 230.7: O T QD2 LEU 31 - QD1 LEU 31 2.04 +/- 0.06 100.000% *100.0000% (0.92 10.0 10.00 6.46 230.69) = 100.000% kept Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 430 (1.26, 0.66, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.976, support = 6.25, residual support = 230.7: O T HG LEU 31 - QD1 LEU 31 2.10 +/- 0.01 84.388% * 86.3327% (1.00 10.0 10.00 6.25 230.69) = 97.405% kept O T HB3 LEU 31 - QD1 LEU 31 2.95 +/- 0.36 14.536% * 13.3503% (0.15 10.0 10.00 6.25 230.69) = 2.595% kept HG13 ILE 79 - QD1 LEU 31 5.29 +/- 1.03 0.776% * 0.0356% (0.41 1.0 1.00 0.02 0.37) = 0.000% HB3 LEU 61 - QD1 LEU 31 7.50 +/- 1.75 0.177% * 0.0628% (0.73 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 31 7.24 +/- 0.98 0.086% * 0.0446% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - QD1 LEU 31 8.30 +/- 0.71 0.025% * 0.0799% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 31 9.92 +/- 1.18 0.010% * 0.0163% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 31 16.60 +/- 3.95 0.001% * 0.0356% (0.41 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 31 42.79 +/- 7.68 0.000% * 0.0421% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 431 (2.06, 0.66, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 6.6, residual support = 230.7: O T HB2 LEU 31 - QD1 LEU 31 2.31 +/- 0.31 98.557% * 99.6447% (0.99 10.0 10.00 6.60 230.69) = 99.999% kept HB VAL 43 - QD1 LEU 31 6.89 +/- 1.54 0.296% * 0.0805% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - QD1 LEU 31 5.25 +/- 0.91 1.005% * 0.0155% (0.15 1.0 1.00 0.02 19.74) = 0.000% HB VAL 38 - QD1 LEU 31 8.24 +/- 0.88 0.098% * 0.0996% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QD1 LEU 31 9.26 +/- 1.34 0.036% * 0.0251% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD1 LEU 31 14.95 +/- 0.90 0.002% * 0.0985% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QD1 LEU 31 14.67 +/- 3.32 0.004% * 0.0136% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - QD1 LEU 31 15.81 +/- 1.19 0.002% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 432 (3.82, 0.66, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.28, residual support = 230.7: T HA LEU 31 - QD1 LEU 31 3.50 +/- 0.55 97.440% * 99.7424% (0.98 10.00 6.28 230.69) = 99.998% kept HA1 GLY 64 - QD1 LEU 31 7.29 +/- 1.10 2.508% * 0.0617% (0.61 1.00 0.02 0.02) = 0.002% HD2 PRO 17 - QD1 LEU 31 13.32 +/- 1.04 0.047% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% QB SER 103 - QD1 LEU 31 21.50 +/- 4.01 0.003% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% QB SER 113 - QD1 LEU 31 39.86 +/- 7.83 0.001% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - QD1 LEU 31 34.11 +/- 7.05 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 433 (0.33, 0.33, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept Peak 434 (0.65, 0.33, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.924, support = 6.42, residual support = 228.9: O T QD1 LEU 31 - QD2 LEU 31 2.04 +/- 0.06 85.936% * 95.1522% (0.92 10.0 10.00 6.46 230.69) = 99.204% kept QD1 ILE 48 - QD2 LEU 31 4.00 +/- 1.27 13.785% * 4.7586% (0.99 1.0 1.00 0.93 0.02) = 0.796% kept QG1 VAL 4 - QD2 LEU 31 6.39 +/- 0.70 0.130% * 0.0462% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 31 7.08 +/- 1.07 0.085% * 0.0226% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - QD2 LEU 31 7.22 +/- 0.78 0.064% * 0.0204% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 435 (1.26, 0.33, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.934, support = 6.21, residual support = 230.7: O T HG LEU 31 - QD2 LEU 31 2.11 +/- 0.02 73.420% * 81.3928% (0.99 10.0 10.00 6.21 230.69) = 92.598% kept O T HB3 LEU 31 - QD2 LEU 31 2.54 +/- 0.24 26.128% * 18.2827% (0.22 10.0 10.00 6.21 230.69) = 7.402% kept HG13 ILE 79 - QD2 LEU 31 5.52 +/- 0.80 0.324% * 0.0432% (0.53 1.0 1.00 0.02 0.37) = 0.000% QG2 THR 10 - QD2 LEU 31 7.08 +/- 1.07 0.089% * 0.0417% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - QD2 LEU 31 8.92 +/- 0.75 0.015% * 0.0805% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - QD2 LEU 31 9.42 +/- 1.70 0.018% * 0.0498% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 31 10.84 +/- 1.14 0.005% * 0.0163% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD2 LEU 31 17.07 +/- 3.75 0.001% * 0.0432% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 31 43.05 +/- 7.92 0.000% * 0.0498% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 436 (2.06, 0.33, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.49, residual support = 230.7: O T HB2 LEU 31 - QD2 LEU 31 3.12 +/- 0.25 97.031% * 99.6171% (0.95 10.0 10.00 6.49 230.69) = 99.998% kept HB VAL 38 - QD2 LEU 31 6.87 +/- 0.47 0.992% * 0.0996% (0.95 1.0 1.00 0.02 0.02) = 0.001% HB VAL 43 - QD2 LEU 31 6.95 +/- 0.81 1.138% * 0.0554% (0.53 1.0 1.00 0.02 0.02) = 0.001% QB MET 18 - QD2 LEU 31 7.30 +/- 0.57 0.707% * 0.0162% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QD2 LEU 31 10.25 +/- 1.10 0.104% * 0.0513% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD2 LEU 31 15.95 +/- 0.99 0.006% * 0.1016% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QD2 LEU 31 15.23 +/- 2.89 0.014% * 0.0325% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 31 17.00 +/- 3.64 0.007% * 0.0263% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 437 (3.82, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.24, residual support = 230.7: T HA LEU 31 - QD2 LEU 31 2.44 +/- 0.41 99.920% * 99.7424% (0.98 10.00 6.24 230.69) = 100.000% kept HA1 GLY 64 - QD2 LEU 31 9.09 +/- 0.58 0.069% * 0.0617% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 31 12.52 +/- 0.91 0.010% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% QB SER 103 - QD2 LEU 31 21.74 +/- 4.23 0.000% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% QB SER 113 - QD2 LEU 31 40.10 +/- 8.00 0.000% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - QD2 LEU 31 34.33 +/- 7.49 0.000% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.02 A, kept. Peak 438 (4.27, 4.27, 55.46 ppm): 2 diagonal assignments: * HA LEU 35 - HA LEU 35 (0.68) kept HA LEU 71 - HA LEU 71 (0.37) kept Peak 439 (0.60, 4.27, 55.46 ppm): 8 chemical-shift based assignments, quality = 0.682, support = 6.31, residual support = 242.3: T QD1 LEU 35 - HA LEU 35 3.53 +/- 0.54 89.197% * 98.4089% (0.68 10.00 6.31 242.30) = 99.984% kept T QG2 THR 10 - HA LEU 35 6.88 +/- 1.10 3.780% * 0.1383% (0.10 10.00 0.02 2.90) = 0.006% QD2 LEU 68 - HA LEU 71 5.98 +/- 0.44 5.035% * 0.0755% (0.52 1.00 0.02 41.96) = 0.004% T QB ALA 24 - HA LEU 71 7.53 +/- 0.50 1.338% * 0.2687% (0.19 10.00 0.02 0.74) = 0.004% T QD1 LEU 35 - HA LEU 71 11.06 +/- 0.83 0.145% * 0.8705% (0.60 10.00 0.02 0.02) = 0.001% QD2 LEU 68 - HA LEU 35 9.19 +/- 0.69 0.430% * 0.0854% (0.59 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 71 14.68 +/- 1.67 0.034% * 0.1224% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 24 - HA LEU 35 13.37 +/- 0.73 0.041% * 0.0304% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.01 A, kept. Peak 440 (0.73, 4.27, 55.46 ppm): 16 chemical-shift based assignments, quality = 0.546, support = 6.49, residual support = 242.3: T QD2 LEU 35 - HA LEU 35 2.15 +/- 0.26 98.526% * 97.6751% (0.55 10.00 6.49 242.30) = 99.999% kept T QG2 THR 10 - HA LEU 35 6.88 +/- 1.10 0.162% * 0.4773% (0.27 10.00 0.02 2.90) = 0.001% QG2 VAL 73 - HA LEU 71 6.62 +/- 0.67 0.447% * 0.0368% (0.21 1.00 0.02 5.10) = 0.000% QG2 ILE 48 - HA LEU 71 6.86 +/- 1.39 0.173% * 0.0783% (0.44 1.00 0.02 0.02) = 0.000% QD1 LEU 61 - HA LEU 71 7.43 +/- 2.15 0.415% * 0.0269% (0.15 1.00 0.02 0.38) = 0.000% QD1 ILE 79 - HA LEU 71 6.77 +/- 0.51 0.146% * 0.0405% (0.23 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HA LEU 35 8.99 +/- 0.93 0.028% * 0.0886% (0.50 1.00 0.02 0.02) = 0.000% T QD2 LEU 35 - HA LEU 71 12.90 +/- 1.08 0.003% * 0.8640% (0.48 10.00 0.02 0.02) = 0.000% QD1 LEU 57 - HA LEU 71 9.30 +/- 2.08 0.049% * 0.0405% (0.23 1.00 0.02 0.02) = 0.000% QD1 ILE 79 - HA LEU 35 9.23 +/- 0.92 0.021% * 0.0458% (0.26 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 71 14.68 +/- 1.67 0.002% * 0.4222% (0.24 10.00 0.02 0.02) = 0.000% QG2 VAL 73 - HA LEU 35 10.13 +/- 0.87 0.012% * 0.0416% (0.23 1.00 0.02 0.02) = 0.000% QD1 LEU 61 - HA LEU 35 11.89 +/- 1.93 0.012% * 0.0304% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 35 13.05 +/- 0.66 0.003% * 0.0458% (0.26 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 71 13.60 +/- 0.33 0.002% * 0.0405% (0.23 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HA LEU 35 15.13 +/- 0.60 0.001% * 0.0458% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 441 (1.35, 1.35, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 35 - HB3 LEU 35 (0.58) kept Peak 442 (1.82, 1.82, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 35 - HB2 LEU 35 (1.00) kept Peak 443 (0.73, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.732, support = 7.02, residual support = 241.5: O T QD2 LEU 35 - HB3 LEU 35 2.93 +/- 0.40 91.736% * 94.8930% (0.73 10.0 10.00 7.04 242.30) = 99.675% kept T QG2 THR 10 - HB3 LEU 35 5.48 +/- 1.23 5.756% * 4.8966% (0.31 1.0 10.00 0.24 2.90) = 0.323% QG2 ILE 48 - HB3 LEU 35 7.10 +/- 1.03 1.511% * 0.0908% (0.70 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 61 - HB3 LEU 35 9.80 +/- 2.01 0.446% * 0.0441% (0.34 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 79 - HB3 LEU 35 7.80 +/- 0.94 0.409% * 0.0195% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 35 9.34 +/- 0.78 0.118% * 0.0172% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HB3 LEU 35 13.14 +/- 0.58 0.014% * 0.0195% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 35 13.90 +/- 0.59 0.009% * 0.0195% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.60, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.754, support = 7.0, residual support = 242.2: O T QD1 LEU 35 - HB3 LEU 35 2.39 +/- 0.28 97.925% * 98.1319% (0.75 10.0 10.00 7.00 242.30) = 99.964% kept T QG2 THR 10 - HB3 LEU 35 5.48 +/- 1.23 1.997% * 1.7364% (0.11 1.0 10.00 0.24 2.90) = 0.036% QD2 LEU 68 - HB3 LEU 35 8.43 +/- 0.80 0.062% * 0.0793% (0.61 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 4 - HB3 LEU 35 11.38 +/- 0.55 0.011% * 0.0153% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - HB3 LEU 35 13.17 +/- 0.76 0.004% * 0.0372% (0.29 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.82, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 6.54, residual support = 242.3: O T HB2 LEU 35 - HB3 LEU 35 1.75 +/- 0.00 89.762% * 49.7477% (0.76 10.0 10.00 6.55 242.30) = 90.529% kept O T HG LEU 35 - HB3 LEU 35 2.63 +/- 0.26 9.390% * 49.7477% (0.76 10.0 10.00 6.41 242.30) = 9.470% kept T HG2 LYS+ 32 - HB3 LEU 35 6.00 +/- 0.59 0.066% * 0.3992% (0.61 1.0 10.00 0.02 53.02) = 0.001% HB3 MET 46 - HB3 LEU 35 5.46 +/- 0.75 0.135% * 0.0460% (0.70 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 32 - HB3 LEU 35 4.15 +/- 0.50 0.643% * 0.0087% (0.13 1.0 1.00 0.02 53.02) = 0.000% HB2 LEU 50 - HB3 LEU 35 12.62 +/- 1.01 0.001% * 0.0342% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HB3 LEU 35 10.26 +/- 0.77 0.003% * 0.0087% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 35 12.45 +/- 1.30 0.001% * 0.0077% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 446 (1.35, 1.82, 42.52 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 6.55, residual support = 242.3: O HB3 LEU 35 - HB2 LEU 35 1.75 +/- 0.00 99.629% * 93.7439% (0.72 10.0 6.55 242.30) = 99.985% kept QG2 THR 10 - HB2 LEU 35 5.32 +/- 1.00 0.264% * 5.3845% (0.29 1.0 2.91 2.90) = 0.015% HB2 LYS+ 20 - HB2 LEU 35 6.75 +/- 0.76 0.038% * 0.1280% (0.99 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 35 6.40 +/- 0.80 0.058% * 0.0398% (0.31 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 35 9.31 +/- 1.23 0.006% * 0.0887% (0.68 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 35 11.73 +/- 1.17 0.001% * 0.1280% (0.99 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 35 11.72 +/- 0.73 0.001% * 0.1158% (0.89 1.0 0.02 0.02) = 0.000% HG LEU 28 - HB2 LEU 35 10.78 +/- 1.02 0.002% * 0.0322% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 35 15.71 +/- 1.34 0.000% * 0.0813% (0.63 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 35 17.23 +/- 0.91 0.000% * 0.0485% (0.37 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 35 36.98 +/- 8.43 0.000% * 0.1158% (0.89 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 35 63.70 +/-12.43 0.000% * 0.0937% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 447 (0.73, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.953, support = 6.61, residual support = 238.5: O T QD2 LEU 35 - HB2 LEU 35 2.69 +/- 0.36 95.208% * 70.2394% (0.96 10.0 10.00 6.67 242.30) = 98.400% kept T QG2 THR 10 - HB2 LEU 35 5.32 +/- 1.00 3.671% * 29.6048% (0.41 1.0 10.00 2.91 2.90) = 1.599% kept QG2 ILE 48 - HB2 LEU 35 7.30 +/- 1.08 0.609% * 0.0672% (0.92 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 79 - HB2 LEU 35 7.88 +/- 1.01 0.317% * 0.0144% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 61 - HB2 LEU 35 10.18 +/- 1.92 0.093% * 0.0326% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 35 9.38 +/- 0.91 0.086% * 0.0127% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 LEU 35 13.23 +/- 0.65 0.009% * 0.0144% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 LEU 35 13.82 +/- 0.69 0.008% * 0.0144% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 448 (0.60, 1.82, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 6.47, residual support = 241.3: O T QD1 LEU 35 - HB2 LEU 35 2.57 +/- 0.43 97.017% * 87.2695% (0.99 10.0 10.00 6.49 242.30) = 99.576% kept T QG2 THR 10 - HB2 LEU 35 5.32 +/- 1.00 2.859% * 12.6134% (0.14 1.0 10.00 2.91 2.90) = 0.424% QD2 LEU 68 - HB2 LEU 35 8.67 +/- 0.89 0.100% * 0.0705% (0.80 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 4 - HB2 LEU 35 11.31 +/- 0.67 0.017% * 0.0136% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - HB2 LEU 35 13.27 +/- 0.94 0.007% * 0.0330% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.27, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.761, support = 6.31, residual support = 242.3: O T HA LEU 35 - HB3 LEU 35 2.89 +/- 0.18 99.927% * 99.1127% (0.76 10.0 10.00 6.31 242.30) = 100.000% kept T HA LEU 71 - HB3 LEU 35 15.52 +/- 0.89 0.005% * 0.6011% (0.46 1.0 10.00 0.02 0.02) = 0.000% HB THR 62 - HB3 LEU 35 14.59 +/- 3.12 0.025% * 0.0957% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HB3 LEU 35 12.33 +/- 0.52 0.019% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - HB3 LEU 35 12.50 +/- 0.73 0.017% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HB3 LEU 35 17.67 +/- 3.95 0.007% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 LEU 35 41.68 +/- 8.94 0.000% * 0.0482% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB3 LEU 35 46.91 +/- 9.77 0.000% * 0.0681% (0.52 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.27, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 6.17, residual support = 242.3: O T HA LEU 35 - HB2 LEU 35 2.64 +/- 0.25 99.954% * 99.1127% (1.00 10.0 10.00 6.17 242.30) = 100.000% kept T HA LEU 71 - HB2 LEU 35 15.87 +/- 0.92 0.003% * 0.6011% (0.60 1.0 10.00 0.02 0.02) = 0.000% HB THR 62 - HB2 LEU 35 15.02 +/- 2.95 0.009% * 0.0957% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HB2 LEU 35 12.88 +/- 1.23 0.015% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - HB2 LEU 35 12.84 +/- 1.25 0.015% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HB2 LEU 35 18.17 +/- 4.26 0.004% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HB2 LEU 35 41.75 +/- 9.14 0.000% * 0.0482% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB2 LEU 35 46.97 +/-10.05 0.000% * 0.0681% (0.68 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 454 (1.82, 1.82, 26.34 ppm): 2 diagonal assignments: * HG LEU 35 - HG LEU 35 (0.82) kept HG2 LYS+ 32 - HG2 LYS+ 32 (0.10) kept Peak 455 (0.73, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.687, support = 6.44, residual support = 242.3: O T QD2 LEU 35 - HG LEU 35 2.11 +/- 0.02 98.345% * 98.9710% (0.69 10.0 10.00 6.44 242.30) = 99.998% kept T QG2 THR 10 - HG LEU 35 6.41 +/- 0.91 0.198% * 0.4667% (0.32 1.0 10.00 0.02 2.90) = 0.001% T QD2 LEU 35 - HG2 LYS+ 32 6.59 +/- 0.86 0.167% * 0.1600% (0.11 1.0 10.00 0.02 53.02) = 0.000% QG2 ILE 48 - HG LEU 35 6.89 +/- 1.01 0.187% * 0.0906% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 LYS+ 32 6.03 +/- 1.17 0.433% * 0.0146% (0.10 1.0 1.00 0.02 13.13) = 0.000% QD1 ILE 79 - HG LEU 35 7.02 +/- 1.04 0.125% * 0.0404% (0.28 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 32 8.55 +/- 1.31 0.040% * 0.0755% (0.05 1.0 10.00 0.02 0.57) = 0.000% QD1 LEU 61 - HG LEU 35 10.03 +/- 1.95 0.067% * 0.0329% (0.23 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 61 - HG2 LYS+ 32 7.44 +/- 2.14 0.308% * 0.0053% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 35 8.01 +/- 0.86 0.042% * 0.0366% (0.25 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 79 - HG2 LYS+ 32 7.75 +/- 1.12 0.058% * 0.0065% (0.05 1.0 1.00 0.02 0.39) = 0.000% QG2 VAL 4 - HG LEU 35 12.24 +/- 0.85 0.003% * 0.0404% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 LYS+ 32 9.19 +/- 1.01 0.020% * 0.0059% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HG LEU 35 13.05 +/- 0.86 0.002% * 0.0404% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 LYS+ 32 12.33 +/- 1.01 0.003% * 0.0065% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 LYS+ 32 14.43 +/- 0.48 0.001% * 0.0065% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.60, 1.82, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 6.28, residual support = 242.3: O T QD1 LEU 35 - HG LEU 35 2.11 +/- 0.02 98.448% * 99.5405% (0.82 10.0 10.00 6.28 242.30) = 99.998% kept T QD1 LEU 35 - HG2 LYS+ 32 4.77 +/- 0.60 1.089% * 0.1610% (0.13 1.0 10.00 0.02 53.02) = 0.002% T QG2 THR 10 - HG LEU 35 6.41 +/- 0.91 0.196% * 0.1399% (0.12 1.0 10.00 0.02 2.90) = 0.000% QD2 LEU 68 - HG LEU 35 7.29 +/- 0.98 0.088% * 0.0863% (0.71 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 68 - HG2 LYS+ 32 6.73 +/- 0.86 0.134% * 0.0140% (0.12 1.0 1.00 0.02 0.19) = 0.000% T QG2 THR 10 - HG2 LYS+ 32 8.55 +/- 1.31 0.038% * 0.0226% (0.02 1.0 10.00 0.02 0.57) = 0.000% QB ALA 24 - HG LEU 35 11.73 +/- 0.88 0.004% * 0.0307% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - HG2 LYS+ 32 11.84 +/- 0.91 0.004% * 0.0050% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.34, 1.82, 26.34 ppm): 22 chemical-shift based assignments, quality = 0.778, support = 6.4, residual support = 242.3: O HB3 LEU 35 - HG LEU 35 2.63 +/- 0.26 90.428% * 99.1744% (0.78 10.0 6.41 242.30) = 99.993% kept HB2 LYS+ 20 - HG LEU 35 5.42 +/- 1.08 3.228% * 0.0992% (0.78 1.0 0.02 0.02) = 0.004% HG2 LYS+ 20 - HG LEU 35 5.52 +/- 1.16 3.758% * 0.0594% (0.47 1.0 0.02 0.02) = 0.002% QG2 THR 10 - HG LEU 35 6.41 +/- 0.91 0.655% * 0.0317% (0.25 1.0 0.02 2.90) = 0.000% HB3 LEU 35 - HG2 LYS+ 32 6.00 +/- 0.59 0.776% * 0.0160% (0.13 1.0 0.02 53.02) = 0.000% HB3 LEU 7 - HG LEU 35 7.87 +/- 1.28 0.242% * 0.0431% (0.34 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 LYS+ 32 6.47 +/- 0.60 0.634% * 0.0160% (0.13 1.0 0.02 7.62) = 0.000% HB3 LEU 28 - HG LEU 35 10.91 +/- 1.01 0.022% * 0.0992% (0.78 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 32 8.55 +/- 1.31 0.163% * 0.0051% (0.04 1.0 0.02 0.57) = 0.000% HG3 ARG+ 47 - HG LEU 35 12.37 +/- 0.94 0.010% * 0.0678% (0.53 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 LYS+ 32 11.16 +/- 0.87 0.018% * 0.0160% (0.13 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HG2 LYS+ 32 10.95 +/- 1.17 0.024% * 0.0110% (0.09 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 35 14.77 +/- 1.42 0.004% * 0.0618% (0.48 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG LEU 35 16.17 +/- 1.21 0.002% * 0.0678% (0.53 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 LYS+ 32 11.58 +/- 0.87 0.014% * 0.0096% (0.08 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 LYS+ 32 11.55 +/- 1.46 0.019% * 0.0070% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 LYS+ 32 15.45 +/- 1.25 0.003% * 0.0100% (0.08 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 LYS+ 32 16.92 +/- 1.21 0.001% * 0.0110% (0.09 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HG LEU 35 37.66 +/- 8.68 0.000% * 0.0678% (0.53 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 LYS+ 32 37.11 +/- 7.78 0.000% * 0.0110% (0.09 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG LEU 35 64.49 +/-12.18 0.000% * 0.0992% (0.78 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 LYS+ 32 63.72 +/-11.58 0.000% * 0.0160% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.794, support = 5.77, residual support = 242.3: O T HA LEU 35 - HG LEU 35 3.13 +/- 0.44 97.725% * 98.8742% (0.79 10.0 10.00 5.77 242.30) = 100.000% kept T HA LEU 71 - HG LEU 35 14.64 +/- 1.04 0.015% * 0.7830% (0.63 1.0 10.00 0.02 0.02) = 0.000% HA LEU 35 - HG2 LYS+ 32 7.87 +/- 0.20 0.484% * 0.0160% (0.13 1.0 1.00 0.02 53.02) = 0.000% HB THR 62 - HG2 LYS+ 32 10.73 +/- 2.53 0.415% * 0.0144% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB THR 62 - HG LEU 35 14.97 +/- 2.87 0.037% * 0.0889% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HG2 LYS+ 32 7.23 +/- 0.39 0.851% * 0.0026% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - HG LEU 35 11.39 +/- 1.27 0.053% * 0.0385% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG2 LYS+ 32 16.71 +/- 6.49 0.184% * 0.0062% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - HG2 LYS+ 32 9.65 +/- 0.33 0.144% * 0.0062% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HG LEU 35 12.02 +/- 1.18 0.044% * 0.0158% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - HG2 LYS+ 32 12.31 +/- 1.00 0.040% * 0.0127% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG LEU 35 18.92 +/- 4.31 0.008% * 0.0385% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HG LEU 35 42.51 +/- 9.31 0.000% * 0.0349% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HG LEU 35 47.73 +/-10.16 0.000% * 0.0539% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HG2 LYS+ 32 41.97 +/- 8.05 0.000% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HG2 LYS+ 32 47.16 +/- 9.03 0.000% * 0.0087% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 459 (0.60, 0.60, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 35 - QD1 LEU 35 (1.00) kept Peak 460 (0.73, 0.60, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 7.04, residual support = 242.3: O T QD2 LEU 35 - QD1 LEU 35 2.08 +/- 0.04 95.453% * 99.2499% (0.84 10.0 10.00 7.04 242.30) = 99.994% kept T QG2 THR 10 - QD1 LEU 35 5.36 +/- 1.07 0.835% * 0.4680% (0.39 1.0 10.00 0.02 2.90) = 0.004% QG2 ILE 48 - QD1 LEU 35 4.75 +/- 0.77 1.414% * 0.0908% (0.76 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 79 - QD1 LEU 35 4.87 +/- 0.94 1.258% * 0.0405% (0.34 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 61 - QD1 LEU 35 7.43 +/- 1.71 0.779% * 0.0330% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 LEU 35 5.88 +/- 0.72 0.244% * 0.0367% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - QD1 LEU 35 10.01 +/- 0.61 0.009% * 0.0405% (0.34 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - QD1 LEU 35 10.11 +/- 0.78 0.008% * 0.0405% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 461 (1.82, 0.60, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 6.34, residual support = 242.3: O T HG LEU 35 - QD1 LEU 35 2.11 +/- 0.02 70.329% * 49.7971% (0.98 10.0 10.00 6.28 242.30) = 70.990% kept O T HB2 LEU 35 - QD1 LEU 35 2.57 +/- 0.43 28.734% * 49.7971% (0.98 10.0 10.00 6.49 242.30) = 29.005% kept T HG2 LYS+ 32 - QD1 LEU 35 4.77 +/- 0.60 0.695% * 0.3286% (0.65 1.0 10.00 0.02 53.02) = 0.005% HB3 MET 46 - QD1 LEU 35 5.79 +/- 0.78 0.223% * 0.0504% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 50 - QD1 LEU 35 8.77 +/- 1.03 0.018% * 0.0267% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 462 (1.34, 0.60, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 7.0, residual support = 242.3: O HB3 LEU 35 - QD1 LEU 35 2.39 +/- 0.28 88.413% * 99.2791% (0.92 10.0 7.00 242.30) = 99.991% kept HB2 LYS+ 20 - QD1 LEU 35 4.89 +/- 1.10 3.999% * 0.1038% (0.97 1.0 0.02 0.02) = 0.005% HG2 LYS+ 20 - QD1 LEU 35 5.42 +/- 1.22 4.941% * 0.0566% (0.53 1.0 0.02 0.02) = 0.003% HB3 LEU 7 - QD1 LEU 35 5.88 +/- 1.06 1.034% * 0.0482% (0.45 1.0 0.02 0.02) = 0.001% QG2 THR 10 - QD1 LEU 35 5.36 +/- 1.07 1.476% * 0.0323% (0.30 1.0 0.02 2.90) = 0.001% HB3 LEU 28 - QD1 LEU 35 7.98 +/- 0.64 0.087% * 0.1038% (0.97 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD1 LEU 35 9.47 +/- 1.00 0.032% * 0.0739% (0.69 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 35 11.35 +/- 1.35 0.012% * 0.0640% (0.59 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD1 LEU 35 12.54 +/- 0.83 0.006% * 0.0652% (0.61 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 35 31.36 +/- 7.19 0.000% * 0.0739% (0.69 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD1 LEU 35 53.76 +/-10.06 0.000% * 0.0993% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 463 (4.27, 0.60, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 6.31, residual support = 242.3: T HA LEU 35 - QD1 LEU 35 3.53 +/- 0.54 98.460% * 99.0382% (0.99 10.00 6.31 242.30) = 99.998% kept T HA LEU 71 - QD1 LEU 35 11.06 +/- 0.83 0.166% * 0.6864% (0.69 10.00 0.02 0.02) = 0.001% HB THR 62 - QD1 LEU 35 11.46 +/- 2.11 0.343% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HA MET 26 - QD1 LEU 35 8.94 +/- 0.88 0.522% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QD1 LEU 35 9.27 +/- 0.55 0.419% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QD1 LEU 35 15.55 +/- 3.63 0.089% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QD1 LEU 35 35.39 +/- 7.74 0.001% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% HA THR 111 - QD1 LEU 35 39.76 +/- 8.47 0.000% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.05 A, kept. Peak 464 (0.74, 0.74, 22.78 ppm): 2 diagonal assignments: * QD2 LEU 35 - QD2 LEU 35 (1.00) kept QG2 THR 10 - QG2 THR 10 (0.03) kept Peak 465 (0.60, 0.74, 22.78 ppm): 1 diagonal assignment: QG2 THR 10 - QG2 THR 10 (0.01) kept Peak 466 (1.35, 0.74, 22.78 ppm): 1 diagonal assignment: QG2 THR 10 - QG2 THR 10 (0.02) kept Peak 467 (1.82, 0.74, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.973, support = 6.48, residual support = 240.6: O T HG LEU 35 - QD2 LEU 35 2.11 +/- 0.02 69.860% * 47.7843% (0.98 10.0 10.00 6.44 242.30) = 76.420% kept O T HB2 LEU 35 - QD2 LEU 35 2.69 +/- 0.36 20.872% * 47.7843% (0.98 10.0 10.00 6.67 242.30) = 22.832% kept T HB3 MET 46 - QG2 THR 10 4.15 +/- 1.38 8.315% * 3.9183% (0.08 1.0 10.00 4.26 21.39) = 0.746% kept T HG2 LYS+ 32 - QD2 LEU 35 6.59 +/- 0.86 0.126% * 0.3154% (0.65 1.0 10.00 0.02 53.02) = 0.001% T HB2 LEU 35 - QG2 THR 10 5.32 +/- 1.00 0.583% * 0.0387% (0.08 1.0 10.00 0.02 2.90) = 0.001% T HG LEU 35 - QG2 THR 10 6.41 +/- 0.91 0.140% * 0.0387% (0.08 1.0 10.00 0.02 2.90) = 0.000% HB3 MET 46 - QD2 LEU 35 7.07 +/- 0.68 0.064% * 0.0483% (0.99 1.0 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 32 - QG2 THR 10 8.55 +/- 1.31 0.027% * 0.0256% (0.05 1.0 10.00 0.02 0.57) = 0.000% HB2 LEU 50 - QD2 LEU 35 10.36 +/- 1.10 0.006% * 0.0256% (0.53 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 50 - QG2 THR 10 10.50 +/- 1.53 0.007% * 0.0208% (0.04 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.26, 0.74, 22.78 ppm): 16 chemical-shift based assignments, quality = 0.897, support = 6.49, residual support = 242.3: T HA LEU 35 - QD2 LEU 35 2.15 +/- 0.26 99.781% * 98.4339% (0.90 10.00 6.49 242.30) = 100.000% kept T HA LEU 35 - QG2 THR 10 6.88 +/- 1.10 0.165% * 0.0798% (0.07 10.00 0.02 2.90) = 0.000% T HA LEU 71 - QD2 LEU 35 12.90 +/- 1.08 0.003% * 0.9521% (0.87 10.00 0.02 0.02) = 0.000% T HB THR 62 - QG2 THR 10 12.52 +/- 3.02 0.020% * 0.0680% (0.06 10.00 0.02 0.02) = 0.000% HA MET 26 - QD2 LEU 35 9.72 +/- 0.98 0.016% * 0.0534% (0.49 1.00 0.02 0.02) = 0.000% HB THR 62 - QD2 LEU 35 13.61 +/- 2.15 0.003% * 0.0839% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QD2 LEU 35 16.18 +/- 3.58 0.004% * 0.0534% (0.49 1.00 0.02 0.02) = 0.000% T HA LEU 71 - QG2 THR 10 14.68 +/- 1.67 0.002% * 0.0772% (0.07 10.00 0.02 0.02) = 0.000% T HA MET 26 - QG2 THR 10 15.01 +/- 1.03 0.001% * 0.0433% (0.04 10.00 0.02 0.02) = 0.000% T HA GLU- 101 - QG2 THR 10 20.35 +/- 5.13 0.001% * 0.0176% (0.02 10.00 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 35 20.34 +/- 4.77 0.001% * 0.0217% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 10 14.31 +/- 2.98 0.003% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QD2 LEU 35 35.09 +/- 8.03 0.000% * 0.0274% (0.25 1.00 0.02 0.02) = 0.000% HA THR 111 - QD2 LEU 35 39.47 +/- 8.71 0.000% * 0.0451% (0.41 1.00 0.02 0.02) = 0.000% T HA THR 111 - QG2 THR 10 39.91 +/- 9.27 0.000% * 0.0366% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 109 - QG2 THR 10 35.69 +/- 8.48 0.000% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 4.17, 57.08 ppm): 3 diagonal assignments: HA GLU- 89 - HA GLU- 89 (0.93) kept * HA LEU 37 - HA LEU 37 (0.81) kept HA GLU- 98 - HA GLU- 98 (0.74) kept Peak 471 (0.86, 4.17, 57.08 ppm): 39 chemical-shift based assignments, quality = 0.832, support = 6.58, residual support = 229.7: T QD2 LEU 37 - HA LEU 37 3.07 +/- 0.37 88.217% * 93.0765% (0.83 10.00 6.58 229.81) = 99.949% kept T QG1 VAL 84 - HA GLU- 89 7.57 +/- 2.38 4.181% * 0.7833% (0.70 10.00 0.02 0.02) = 0.040% T QG2 VAL 84 - HA GLU- 89 7.70 +/- 1.81 0.939% * 0.4435% (0.40 10.00 0.02 0.02) = 0.005% QG2 VAL 39 - HA LEU 37 6.04 +/- 0.74 3.407% * 0.0603% (0.54 1.00 0.02 25.76) = 0.003% QG2 THR 10 - HA GLU- 89 10.16 +/- 2.99 1.653% * 0.0812% (0.73 1.00 0.02 0.02) = 0.002% QG2 ILE 9 - HA LEU 37 7.78 +/- 1.90 0.700% * 0.0641% (0.57 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA LEU 37 9.37 +/- 1.77 0.229% * 0.0702% (0.63 1.00 0.02 0.02) = 0.000% T QG1 VAL 84 - HA GLU- 98 15.88 +/- 4.96 0.027% * 0.6001% (0.54 10.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA GLU- 89 11.61 +/- 2.85 0.169% * 0.0698% (0.62 1.00 0.02 0.02) = 0.000% T QG1 VAL 84 - HA LEU 37 13.28 +/- 0.57 0.015% * 0.6774% (0.61 10.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA LEU 37 9.59 +/- 1.02 0.120% * 0.0747% (0.67 1.00 0.02 0.02) = 0.000% T QG2 VAL 84 - HA LEU 37 12.85 +/- 0.64 0.019% * 0.3835% (0.34 10.00 0.02 0.02) = 0.000% T QD2 LEU 37 - HA GLU- 98 17.76 +/- 4.42 0.008% * 0.8245% (0.74 10.00 0.02 0.02) = 0.000% QG2 ILE 9 - HA GLU- 89 14.06 +/- 3.22 0.088% * 0.0741% (0.66 1.00 0.02 0.02) = 0.000% T QG2 VAL 84 - HA GLU- 98 16.52 +/- 4.32 0.017% * 0.3397% (0.30 10.00 0.02 0.02) = 0.000% T QD2 LEU 37 - HA GLU- 89 17.98 +/- 2.70 0.005% * 1.0764% (0.96 10.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA GLU- 98 16.35 +/- 4.25 0.067% * 0.0535% (0.48 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA GLU- 89 16.24 +/- 3.07 0.014% * 0.0864% (0.77 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA LEU 37 13.76 +/- 0.65 0.013% * 0.0914% (0.82 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA LEU 37 12.21 +/- 0.77 0.027% * 0.0350% (0.31 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HA LEU 37 13.71 +/- 0.91 0.013% * 0.0641% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA GLU- 89 14.12 +/- 2.00 0.019% * 0.0405% (0.36 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA GLU- 98 18.72 +/- 4.38 0.008% * 0.0662% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 98 17.14 +/- 3.49 0.008% * 0.0622% (0.56 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HA GLU- 98 17.68 +/- 4.10 0.008% * 0.0568% (0.51 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA GLU- 89 18.04 +/- 2.38 0.004% * 0.0967% (0.87 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA GLU- 98 19.80 +/- 4.80 0.004% * 0.0810% (0.72 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HA GLU- 98 20.28 +/- 4.50 0.005% * 0.0568% (0.51 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA GLU- 89 19.82 +/- 1.91 0.002% * 0.1057% (0.95 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HA GLU- 89 18.70 +/- 2.02 0.003% * 0.0741% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA LEU 37 18.25 +/- 0.94 0.002% * 0.0837% (0.75 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA GLU- 98 21.62 +/- 4.31 0.002% * 0.0741% (0.66 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA GLU- 98 18.20 +/- 3.51 0.005% * 0.0310% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 98 23.83 +/- 6.55 0.002% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LEU 37 20.43 +/- 0.78 0.001% * 0.0233% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 89 22.56 +/- 2.59 0.001% * 0.0269% (0.24 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 37 43.63 +/- 8.79 0.000% * 0.0233% (0.21 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 89 44.60 +/- 9.48 0.000% * 0.0269% (0.24 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 98 37.01 +/- 3.35 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.21 A, kept. Peak 473 (0.93, 4.17, 57.08 ppm): 21 chemical-shift based assignments, quality = 0.783, support = 5.82, residual support = 205.2: T QD1 LEU 37 - HA LEU 37 3.99 +/- 0.19 28.970% * 87.3015% (0.83 10.00 6.32 229.81) = 88.387% kept QG1 VAL 97 - HA GLU- 98 3.55 +/- 0.77 64.409% * 4.8900% (0.45 1.00 2.07 17.10) = 11.007% kept QG1 VAL 39 - HA LEU 37 5.84 +/- 0.64 3.297% * 5.1634% (0.51 1.00 1.93 25.76) = 0.595% kept QG2 THR 10 - HA GLU- 89 10.16 +/- 2.99 2.722% * 0.0931% (0.88 1.00 0.02 0.02) = 0.009% QG2 THR 10 - HA LEU 37 9.37 +/- 1.77 0.253% * 0.0805% (0.76 1.00 0.02 0.02) = 0.001% QG1 VAL 39 - HA GLU- 89 12.34 +/- 2.98 0.147% * 0.0618% (0.59 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HA GLU- 89 14.83 +/- 3.47 0.098% * 0.0618% (0.59 1.00 0.02 0.02) = 0.000% T QD1 LEU 37 - HA GLU- 98 18.10 +/- 4.17 0.006% * 0.7734% (0.73 10.00 0.02 0.02) = 0.000% T QD1 LEU 37 - HA GLU- 89 19.28 +/- 2.40 0.003% * 1.0096% (0.96 10.00 0.02 0.02) = 0.000% QG1 VAL 97 - HA LEU 37 16.60 +/- 4.60 0.033% * 0.0534% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HA GLU- 98 16.65 +/- 3.84 0.018% * 0.0473% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 98 17.14 +/- 3.49 0.010% * 0.0713% (0.68 1.00 0.02 0.02) = 0.000% HG LEU 57 - HA GLU- 89 17.23 +/- 4.20 0.015% * 0.0419% (0.40 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HA LEU 37 15.82 +/- 0.81 0.007% * 0.0534% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HA GLU- 89 17.51 +/- 1.92 0.005% * 0.0618% (0.59 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HA GLU- 98 19.99 +/- 4.31 0.004% * 0.0473% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 57 - HA GLU- 98 25.42 +/- 4.92 0.001% * 0.0321% (0.30 1.00 0.02 0.02) = 0.000% HG LEU 57 - HA LEU 37 23.24 +/- 0.92 0.001% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 98 29.55 +/- 6.27 0.001% * 0.0350% (0.33 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA LEU 37 24.91 +/- 0.98 0.000% * 0.0395% (0.37 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 89 27.92 +/- 2.51 0.000% * 0.0457% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.03 A, kept. Peak 475 (1.74, 1.74, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 37 - HB2 LEU 37 (0.81) kept Peak 482 (1.60, 1.60, 41.87 ppm): 2 diagonal assignments: * HB3 LEU 37 - HB3 LEU 37 (0.81) kept HB2 LEU 57 - HB2 LEU 57 (0.08) kept Peak 483 (1.60, 1.74, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 6.74, residual support = 229.8: O T HB3 LEU 37 - HB2 LEU 37 1.75 +/- 0.00 99.872% * 99.2015% (0.80 10.0 10.00 6.74 229.81) = 100.000% kept HD3 LYS+ 34 - HB2 LEU 37 6.47 +/- 1.06 0.091% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 LEU 37 7.25 +/- 0.84 0.027% * 0.0250% (0.20 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 LEU 37 8.84 +/- 1.21 0.010% * 0.0449% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 LEU 37 18.96 +/- 0.82 0.000% * 0.0801% (0.65 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 37 19.65 +/- 1.49 0.000% * 0.0836% (0.68 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 57 - HB2 LEU 37 24.90 +/- 0.73 0.000% * 0.3756% (0.30 1.0 10.00 0.02 0.02) = 0.000% HB VAL 73 - HB2 LEU 37 18.34 +/- 0.89 0.000% * 0.0487% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 37 17.64 +/- 0.53 0.000% * 0.0250% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 37 23.11 +/- 1.43 0.000% * 0.0316% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 37 22.50 +/- 0.81 0.000% * 0.0223% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 37 49.83 +/- 9.26 0.000% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.74, 1.60, 41.87 ppm): 20 chemical-shift based assignments, quality = 0.793, support = 6.73, residual support = 229.8: O T HB2 LEU 37 - HB3 LEU 37 1.75 +/- 0.00 93.475% * 81.0817% (0.80 10.0 10.00 6.74 229.81) = 98.467% kept O T HG LEU 37 - HB3 LEU 37 2.82 +/- 0.26 6.477% * 18.2128% (0.18 10.0 10.00 6.29 229.81) = 1.533% kept HD2 LYS+ 34 - HB3 LEU 37 8.05 +/- 1.46 0.028% * 0.0802% (0.79 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HB2 LEU 57 9.74 +/- 1.61 0.010% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HB3 LEU 37 9.96 +/- 1.24 0.005% * 0.0227% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LEU 57 11.68 +/- 2.11 0.002% * 0.0177% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 57 11.30 +/- 1.30 0.002% * 0.0133% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 37 16.20 +/- 1.64 0.000% * 0.0594% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 37 18.61 +/- 1.19 0.000% * 0.0655% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 LEU 37 20.84 +/- 0.98 0.000% * 0.0789% (0.78 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 37 - HB2 LEU 57 24.90 +/- 0.73 0.000% * 0.1817% (0.18 1.0 10.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 57 42.38 +/-10.77 0.000% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 37 35.09 +/- 8.39 0.000% * 0.0625% (0.62 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 37 - HB2 LEU 57 24.53 +/- 0.80 0.000% * 0.0408% (0.04 1.0 10.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 57 22.45 +/- 1.34 0.000% * 0.0180% (0.18 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HB2 LEU 57 21.37 +/- 1.32 0.000% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HB2 LEU 57 64.68 +/-14.56 0.000% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 LEU 37 58.50 +/-12.14 0.000% * 0.0126% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HB2 LEU 57 67.48 +/-14.95 0.000% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 LEU 37 61.32 +/-12.22 0.000% * 0.0126% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 485 (0.93, 1.74, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.81, support = 6.74, residual support = 229.8: O T QD1 LEU 37 - HB2 LEU 37 2.38 +/- 0.11 99.750% * 99.6326% (0.81 10.0 10.00 6.74 229.81) = 100.000% kept QG1 VAL 39 - HB2 LEU 37 6.84 +/- 0.64 0.218% * 0.0684% (0.56 1.0 1.00 0.02 25.76) = 0.000% QG2 THR 10 - HB2 LEU 37 10.21 +/- 1.54 0.024% * 0.0907% (0.74 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 37 16.85 +/- 4.79 0.006% * 0.0684% (0.56 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 37 14.97 +/- 0.90 0.002% * 0.0684% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HB2 LEU 37 23.08 +/- 0.91 0.000% * 0.0340% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 LEU 37 23.61 +/- 1.10 0.000% * 0.0374% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 486 (0.86, 1.74, 41.87 ppm): 13 chemical-shift based assignments, quality = 0.802, support = 7.0, residual support = 229.8: O T QD2 LEU 37 - HB2 LEU 37 2.90 +/- 0.42 98.685% * 99.0709% (0.80 10.0 10.00 7.00 229.81) = 99.999% kept QG2 ILE 9 - HB2 LEU 37 7.96 +/- 1.53 0.460% * 0.0647% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 37 7.58 +/- 0.74 0.473% * 0.0606% (0.49 1.0 1.00 0.02 25.76) = 0.000% QD1 ILE 9 - HB2 LEU 37 9.18 +/- 1.01 0.178% * 0.0764% (0.62 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 37 10.21 +/- 1.54 0.103% * 0.0755% (0.61 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 37 12.44 +/- 0.89 0.022% * 0.0965% (0.78 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 LEU 37 12.74 +/- 0.97 0.021% * 0.0726% (0.59 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 37 11.86 +/- 0.76 0.029% * 0.0341% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 37 14.03 +/- 0.73 0.011% * 0.0687% (0.56 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 37 13.53 +/- 0.66 0.014% * 0.0375% (0.30 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LEU 37 19.13 +/- 0.97 0.002% * 0.2225% (0.18 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LEU 37 17.63 +/- 1.05 0.003% * 0.0923% (0.75 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 37 44.03 +/- 8.63 0.000% * 0.0278% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 487 (0.93, 1.60, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.78, support = 6.06, residual support = 233.5: O T QD1 LEU 37 - HB3 LEU 37 2.34 +/- 0.22 65.024% * 92.2602% (0.81 10.0 10.00 6.00 229.81) = 96.063% kept O T HG LEU 57 - HB2 LEU 57 2.63 +/- 0.23 34.850% * 7.0538% (0.06 10.0 10.00 7.44 322.82) = 3.936% kept QG1 VAL 39 - HB3 LEU 37 7.22 +/- 0.53 0.082% * 0.0634% (0.56 1.0 1.00 0.02 25.76) = 0.000% QG2 THR 10 - HB3 LEU 37 10.78 +/- 1.64 0.010% * 0.0840% (0.74 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 57 9.29 +/- 1.16 0.021% * 0.0142% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 57 12.49 +/- 2.40 0.007% * 0.0188% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HB2 LEU 57 15.31 +/- 2.30 0.002% * 0.0776% (0.07 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 LEU 37 17.43 +/- 4.65 0.001% * 0.0634% (0.56 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 LEU 37 16.02 +/- 1.08 0.001% * 0.0634% (0.56 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 21.17 +/- 4.81 0.002% * 0.0142% (0.12 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 37 - HB2 LEU 57 21.74 +/- 0.74 0.000% * 0.2068% (0.18 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 15.92 +/- 1.09 0.001% * 0.0142% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 LEU 37 24.73 +/- 1.06 0.000% * 0.0346% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HB3 LEU 37 24.25 +/- 0.88 0.000% * 0.0315% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 488 (0.86, 1.60, 41.87 ppm): 26 chemical-shift based assignments, quality = 0.802, support = 6.26, residual support = 229.8: O QD2 LEU 37 - HB3 LEU 37 2.65 +/- 0.42 98.754% * 99.0855% (0.80 10.0 6.26 229.81) = 99.999% kept QG2 VAL 39 - HB3 LEU 37 7.78 +/- 0.69 0.337% * 0.0606% (0.49 1.0 0.02 25.76) = 0.000% QG2 ILE 9 - HB3 LEU 37 8.50 +/- 1.83 0.256% * 0.0647% (0.52 1.0 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LEU 57 7.48 +/- 0.63 0.294% * 0.0207% (0.17 1.0 0.02 15.19) = 0.000% QD1 ILE 9 - HB3 LEU 37 9.80 +/- 1.15 0.068% * 0.0764% (0.62 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 37 10.78 +/- 1.64 0.046% * 0.0755% (0.61 1.0 0.02 0.02) = 0.000% QD1 LEU 68 - HB3 LEU 37 13.43 +/- 0.88 0.010% * 0.0965% (0.78 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 57 12.49 +/- 2.40 0.046% * 0.0169% (0.14 1.0 0.02 0.02) = 0.000% QD1 LEU 7 - HB3 LEU 37 13.62 +/- 0.98 0.009% * 0.0726% (0.59 1.0 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 57 9.54 +/- 0.72 0.070% * 0.0076% (0.06 1.0 0.02 0.02) = 0.000% QG2 ILE 79 - HB3 LEU 37 12.78 +/- 0.83 0.014% * 0.0341% (0.28 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 37 14.79 +/- 0.63 0.005% * 0.0687% (0.56 1.0 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 37 14.31 +/- 0.69 0.006% * 0.0375% (0.30 1.0 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 57 14.16 +/- 1.75 0.012% * 0.0171% (0.14 1.0 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 57 14.43 +/- 2.48 0.014% * 0.0145% (0.12 1.0 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 LEU 57 12.47 +/- 0.88 0.012% * 0.0163% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 57 12.09 +/- 1.07 0.020% * 0.0084% (0.07 1.0 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 57 13.99 +/- 1.08 0.007% * 0.0216% (0.18 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 57 13.73 +/- 1.02 0.008% * 0.0154% (0.12 1.0 0.02 0.02) = 0.000% QD1 LEU 50 - HB3 LEU 37 18.60 +/- 0.96 0.001% * 0.0923% (0.75 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB2 LEU 57 13.62 +/- 1.90 0.009% * 0.0050% (0.04 1.0 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 57 16.77 +/- 1.06 0.002% * 0.0136% (0.11 1.0 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 57 20.95 +/- 1.19 0.001% * 0.0222% (0.18 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB3 LEU 37 20.52 +/- 0.75 0.001% * 0.0223% (0.18 1.0 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 37 43.87 +/- 8.94 0.000% * 0.0278% (0.23 1.0 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 57 49.94 +/-12.41 0.000% * 0.0062% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.03 A, kept. Peak 489 (4.16, 1.60, 41.87 ppm): 18 chemical-shift based assignments, quality = 0.676, support = 6.32, residual support = 229.8: O T HA LEU 37 - HB3 LEU 37 2.32 +/- 0.16 99.969% * 96.7083% (0.68 10.0 10.00 6.32 229.81) = 100.000% kept T HA GLU- 98 - HB3 LEU 37 21.31 +/- 5.04 0.001% * 1.1174% (0.78 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 89 - HB2 LEU 57 17.53 +/- 4.64 0.002% * 0.2168% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB THR 14 - HB3 LEU 37 13.62 +/- 1.76 0.004% * 0.1038% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 89 - HB3 LEU 37 21.51 +/- 2.93 0.000% * 0.9671% (0.68 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 57 11.30 +/- 2.41 0.020% * 0.0072% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - HB3 LEU 37 18.09 +/- 0.56 0.000% * 0.1148% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 57 15.72 +/- 1.58 0.002% * 0.0257% (0.18 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 98 - HB2 LEU 57 26.64 +/- 5.22 0.000% * 0.2504% (0.18 1.0 10.00 0.02 0.02) = 0.000% T HA LEU 37 - HB2 LEU 57 24.93 +/- 0.67 0.000% * 0.2168% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB THR 14 - HB2 LEU 57 18.79 +/- 2.13 0.001% * 0.0233% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HB3 LEU 37 17.66 +/- 1.15 0.001% * 0.0179% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB3 LEU 37 24.73 +/- 1.12 0.000% * 0.0322% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 57 19.87 +/- 1.61 0.000% * 0.0040% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 57 63.16 +/-15.09 0.000% * 0.0116% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 57 70.36 +/-15.90 0.000% * 0.0240% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB3 LEU 37 63.23 +/-12.67 0.000% * 0.1069% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LEU 37 55.69 +/-10.88 0.000% * 0.0519% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.16, 1.74, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 7.05, residual support = 229.8: O T HA LEU 37 - HB2 LEU 37 2.66 +/- 0.19 99.987% * 97.4684% (0.68 10.0 10.00 7.05 229.81) = 100.000% kept T HA GLU- 98 - HB2 LEU 37 20.65 +/- 5.18 0.001% * 1.1261% (0.78 1.0 10.00 0.02 0.02) = 0.000% HB THR 14 - HB2 LEU 37 13.50 +/- 1.62 0.008% * 0.1047% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 89 - HB2 LEU 37 20.86 +/- 2.68 0.001% * 0.9747% (0.68 1.0 10.00 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 37 17.32 +/- 0.57 0.001% * 0.1157% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 37 17.01 +/- 1.18 0.002% * 0.0180% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 37 23.46 +/- 0.88 0.000% * 0.0324% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 37 55.89 +/-10.57 0.000% * 0.0523% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 37 63.41 +/-12.37 0.000% * 0.1077% (0.75 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 491 (1.72, 1.72, 27.63 ppm): 1 diagonal assignment: * HG LEU 37 - HG LEU 37 (0.99) kept Peak 492 (1.60, 1.72, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.994, support = 6.29, residual support = 229.8: O T HB3 LEU 37 - HG LEU 37 2.82 +/- 0.26 93.549% * 99.1157% (0.99 10.0 10.00 6.29 229.81) = 99.999% kept HG3 LYS+ 34 - HG LEU 37 5.73 +/- 1.10 3.514% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 34 - HG LEU 37 6.46 +/- 1.22 1.887% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 34 - HG LEU 37 6.80 +/- 0.96 0.865% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG LEU 37 9.79 +/- 1.42 0.177% * 0.0372% (0.37 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 57 - HG LEU 37 24.53 +/- 0.80 0.000% * 0.4444% (0.45 1.0 10.00 0.02 0.02) = 0.000% HB3 GLN 49 - HG LEU 37 18.62 +/- 0.75 0.001% * 0.0860% (0.86 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG LEU 37 19.59 +/- 1.19 0.001% * 0.0889% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HG LEU 37 17.60 +/- 1.06 0.002% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG LEU 37 17.81 +/- 0.75 0.002% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 37 22.41 +/- 1.49 0.000% * 0.0322% (0.32 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HG LEU 37 21.94 +/- 0.98 0.000% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 37 50.09 +/- 9.63 0.000% * 0.0372% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.27 A, kept. Peak 493 (0.93, 1.72, 27.63 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.28, residual support = 229.8: O T QD1 LEU 37 - HG LEU 37 2.09 +/- 0.01 99.864% * 99.6366% (0.99 10.0 10.00 6.28 229.81) = 100.000% kept QG1 VAL 39 - HG LEU 37 6.58 +/- 0.62 0.121% * 0.0646% (0.64 1.0 1.00 0.02 25.76) = 0.000% QG2 THR 10 - HG LEU 37 10.12 +/- 1.62 0.013% * 0.0911% (0.91 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HG LEU 37 17.38 +/- 4.53 0.001% * 0.0646% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HG LEU 37 14.44 +/- 1.03 0.001% * 0.0646% (0.64 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG LEU 37 22.61 +/- 1.09 0.000% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HG LEU 37 22.73 +/- 1.07 0.000% * 0.0375% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.85, 1.72, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.986, support = 6.53, residual support = 229.8: O T QD2 LEU 37 - HG LEU 37 2.10 +/- 0.01 99.714% * 99.2055% (0.99 10.0 10.00 6.53 229.81) = 100.000% kept QG2 ILE 9 - HG LEU 37 7.18 +/- 1.84 0.143% * 0.0801% (0.80 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 37 8.15 +/- 1.60 0.059% * 0.0898% (0.89 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 37 7.66 +/- 0.75 0.057% * 0.0765% (0.76 1.0 1.00 0.02 25.76) = 0.000% QG2 THR 10 - HG LEU 37 10.12 +/- 1.62 0.013% * 0.0745% (0.74 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HG LEU 37 11.73 +/- 0.82 0.004% * 0.1001% (0.99 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HG LEU 37 11.34 +/- 0.91 0.005% * 0.0487% (0.48 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HG LEU 37 11.88 +/- 1.23 0.004% * 0.0567% (0.56 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 37 14.72 +/- 0.72 0.001% * 0.0836% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 37 14.02 +/- 0.68 0.001% * 0.0527% (0.52 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HG LEU 37 17.01 +/- 1.25 0.000% * 0.0801% (0.80 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG LEU 37 18.87 +/- 0.84 0.000% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 37 44.21 +/- 9.05 0.000% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.16, 1.72, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.831, support = 6.6, residual support = 229.8: O T HA LEU 37 - HG LEU 37 3.67 +/- 0.36 99.880% * 97.4684% (0.83 10.0 10.00 6.60 229.81) = 100.000% kept HB THR 14 - HG LEU 37 12.95 +/- 1.85 0.090% * 0.1047% (0.89 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 98 - HG LEU 37 21.24 +/- 4.95 0.007% * 1.1261% (0.96 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 89 - HG LEU 37 21.45 +/- 2.76 0.004% * 0.9747% (0.83 1.0 10.00 0.02 0.02) = 0.000% HA VAL 84 - HG LEU 37 17.94 +/- 0.72 0.008% * 0.1157% (0.99 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG LEU 37 18.07 +/- 1.08 0.008% * 0.0180% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HG LEU 37 22.82 +/- 1.09 0.002% * 0.0324% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HG LEU 37 56.15 +/-11.01 0.000% * 0.0523% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HG LEU 37 63.81 +/-12.62 0.000% * 0.1077% (0.92 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.12 A, kept. Peak 497 (0.93, 0.93, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 37 - QD1 LEU 37 (0.81) kept Peak 498 (0.85, 0.93, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.784, support = 6.25, residual support = 229.8: O T QD2 LEU 37 - QD1 LEU 37 1.97 +/- 0.06 99.788% * 97.7475% (0.78 10.0 10.00 6.25 229.81) = 99.999% kept T QG2 VAL 39 - QD1 LEU 37 7.76 +/- 0.67 0.035% * 0.8460% (0.68 1.0 10.00 0.02 25.76) = 0.000% QG2 ILE 9 - QD1 LEU 37 7.24 +/- 1.45 0.099% * 0.0879% (0.70 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 37 9.80 +/- 1.35 0.010% * 0.7483% (0.60 1.0 10.00 0.02 0.02) = 0.000% QD1 ILE 9 - QD1 LEU 37 7.72 +/- 1.20 0.046% * 0.0958% (0.77 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - QD1 LEU 37 10.08 +/- 0.72 0.006% * 0.1004% (0.81 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - QD1 LEU 37 10.44 +/- 0.80 0.005% * 0.0573% (0.46 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - QD1 LEU 37 10.49 +/- 1.08 0.006% * 0.0493% (0.40 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 LEU 37 13.31 +/- 0.44 0.001% * 0.0908% (0.73 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 37 12.81 +/- 0.59 0.001% * 0.0614% (0.49 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QD1 LEU 37 14.97 +/- 1.07 0.001% * 0.0735% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 LEU 37 16.23 +/- 0.71 0.000% * 0.0416% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 499 (4.16, 0.93, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.678, support = 6.32, residual support = 229.8: T HA LEU 37 - QD1 LEU 37 3.99 +/- 0.19 99.759% * 97.4684% (0.68 10.00 6.32 229.81) = 99.999% kept T HA GLU- 98 - QD1 LEU 37 18.10 +/- 4.17 0.029% * 1.1261% (0.78 10.00 0.02 0.02) = 0.000% HB THR 14 - QD1 LEU 37 12.45 +/- 1.54 0.147% * 0.1047% (0.73 1.00 0.02 0.02) = 0.000% T HA GLU- 89 - QD1 LEU 37 19.28 +/- 2.40 0.012% * 0.9747% (0.68 10.00 0.02 0.02) = 0.000% HA VAL 84 - QD1 LEU 37 16.39 +/- 0.61 0.022% * 0.1157% (0.81 1.00 0.02 0.02) = 0.000% HA THR 85 - QD1 LEU 37 16.29 +/- 0.88 0.024% * 0.0180% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - QD1 LEU 37 19.73 +/- 0.79 0.007% * 0.0324% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - QD1 LEU 37 53.05 +/-10.46 0.000% * 0.1077% (0.75 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QD1 LEU 37 46.67 +/- 9.03 0.000% * 0.0523% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.46 A, kept. Peak 500 (0.86, 0.86, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 37 - QD2 LEU 37 (0.15) kept Peak 501 (0.93, 0.86, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.151, support = 6.25, residual support = 229.8: O T QD1 LEU 37 - QD2 LEU 37 1.97 +/- 0.06 99.729% * 98.2261% (0.15 10.0 10.00 6.25 229.81) = 99.998% kept T QG1 VAL 39 - QD2 LEU 37 5.55 +/- 0.40 0.242% * 0.6747% (0.10 1.0 10.00 0.02 25.76) = 0.002% T QG2 THR 10 - QD2 LEU 37 8.60 +/- 1.15 0.023% * 0.8938% (0.14 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 97 - QD2 LEU 37 14.52 +/- 3.99 0.004% * 0.0675% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - QD2 LEU 37 12.57 +/- 0.97 0.002% * 0.0675% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - QD2 LEU 37 19.44 +/- 1.31 0.000% * 0.0369% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - QD2 LEU 37 19.47 +/- 1.22 0.000% * 0.0335% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 502 (4.16, 0.86, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.126, support = 6.58, residual support = 229.8: T HA LEU 37 - QD2 LEU 37 3.07 +/- 0.37 99.879% * 96.1863% (0.13 10.00 6.58 229.81) = 100.000% kept T HA VAL 84 - QD2 LEU 37 15.24 +/- 0.90 0.009% * 1.1414% (0.15 10.00 0.02 0.02) = 0.000% T HA GLU- 98 - QD2 LEU 37 17.76 +/- 4.42 0.009% * 1.1113% (0.15 10.00 0.02 0.02) = 0.000% HB THR 14 - QD2 LEU 37 10.76 +/- 1.54 0.086% * 0.1033% (0.14 1.00 0.02 0.02) = 0.000% T HA GLU- 89 - QD2 LEU 37 17.98 +/- 2.70 0.006% * 0.9619% (0.13 10.00 0.02 0.02) = 0.000% T HA1 GLY 72 - QD2 LEU 37 19.66 +/- 1.10 0.002% * 0.3202% (0.04 10.00 0.02 0.02) = 0.000% HA THR 85 - QD2 LEU 37 15.31 +/- 0.83 0.009% * 0.0178% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - QD2 LEU 37 53.37 +/-10.45 0.000% * 0.1063% (0.14 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QD2 LEU 37 47.05 +/- 9.07 0.000% * 0.0516% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.29 A, kept. Peak 503 (3.42, 3.42, 56.10 ppm): 1 diagonal assignment: * HA LEU 57 - HA LEU 57 (0.47) kept Peak 504 (1.58, 3.42, 56.10 ppm): 10 chemical-shift based assignments, quality = 0.645, support = 7.13, residual support = 317.1: O T HB2 LEU 57 - HA LEU 57 2.88 +/- 0.24 82.993% * 64.6990% (0.65 10.0 10.00 7.13 322.82) = 95.854% kept QD LYS+ 58 - HA LEU 57 5.36 +/- 1.06 5.975% * 24.6483% (0.69 1.0 1.00 7.21 185.26) = 2.629% kept HB3 LYS+ 58 - HA LEU 57 4.28 +/- 0.13 8.213% * 10.3283% (0.31 1.0 1.00 6.76 185.26) = 1.514% kept HB3 GLN 49 - HA LEU 57 5.99 +/- 1.07 2.706% * 0.0387% (0.39 1.0 1.00 0.02 43.61) = 0.002% HG2 ARG+ 47 - HA LEU 57 10.11 +/- 1.67 0.086% * 0.0682% (0.68 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 57 12.96 +/- 1.77 0.020% * 0.0360% (0.36 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HA LEU 57 15.34 +/- 1.27 0.005% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LEU 57 21.41 +/- 1.06 0.001% * 0.0647% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA LEU 57 56.16 +/-13.18 0.000% * 0.0670% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA LEU 57 24.76 +/- 0.81 0.000% * 0.0190% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 505 (1.16, 3.42, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 6.84, residual support = 322.8: O T HB3 LEU 57 - HA LEU 57 2.58 +/- 0.26 99.846% * 99.5527% (0.60 10.0 10.00 6.84 322.82) = 100.000% kept QG2 THR 10 - HA LEU 57 11.64 +/- 1.81 0.034% * 0.0909% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LEU 57 9.74 +/- 1.07 0.093% * 0.0177% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA LEU 57 13.66 +/- 1.49 0.006% * 0.1138% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HA LEU 57 11.29 +/- 0.87 0.015% * 0.0201% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HA LEU 57 43.73 +/-11.82 0.002% * 0.1125% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA LEU 57 14.21 +/- 1.21 0.004% * 0.0177% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HA LEU 57 19.97 +/- 0.72 0.001% * 0.0354% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA LEU 57 63.70 +/-13.86 0.000% * 0.0391% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 506 (0.94, 3.42, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.68, support = 6.84, residual support = 322.8: O T HG LEU 57 - HA LEU 57 3.04 +/- 0.31 99.914% * 98.8500% (0.68 10.0 10.00 6.84 322.82) = 100.000% kept T HG3 ARG+ 74 - HA LEU 57 13.56 +/- 1.71 0.028% * 0.9951% (0.68 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 57 11.64 +/- 1.81 0.048% * 0.0942% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HA LEU 57 14.75 +/- 0.72 0.009% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HA LEU 57 20.59 +/- 0.79 0.001% * 0.0410% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 507 (0.71, 3.42, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 6.59, residual support = 322.8: T QD1 LEU 57 - HA LEU 57 3.78 +/- 0.33 95.487% * 99.5865% (0.68 10.00 6.59 322.82) = 99.995% kept QD1 ILE 79 - HA LEU 57 6.97 +/- 0.89 3.247% * 0.0996% (0.68 1.00 0.02 0.02) = 0.003% QG2 VAL 73 - HA LEU 57 9.02 +/- 0.98 0.639% * 0.1003% (0.68 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - HA LEU 57 9.86 +/- 0.91 0.414% * 0.0805% (0.55 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 57 11.64 +/- 1.81 0.204% * 0.0336% (0.23 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 57 17.99 +/- 0.76 0.009% * 0.0996% (0.68 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 508 (1.16, 1.16, 41.54 ppm): 1 diagonal assignment: * HB3 LEU 57 - HB3 LEU 57 (0.93) kept Peak 509 (1.57, 1.57, 41.54 ppm): 1 diagonal assignment: * HB2 LEU 57 - HB2 LEU 57 (0.67) kept Peak 510 (3.42, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 7.13, residual support = 322.8: O T HA LEU 57 - HB2 LEU 57 2.88 +/- 0.24 100.000% *100.0000% (0.55 10.0 10.00 7.13 322.82) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 511 (3.42, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.721, support = 6.84, residual support = 322.8: O T HA LEU 57 - HB3 LEU 57 2.58 +/- 0.26 100.000% *100.0000% (0.72 10.0 10.00 6.84 322.82) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 512 (1.58, 1.16, 41.54 ppm): 11 chemical-shift based assignments, quality = 0.819, support = 7.08, residual support = 322.8: O T HB2 LEU 57 - HB3 LEU 57 1.75 +/- 0.00 99.785% * 99.3016% (0.82 10.0 10.00 7.08 322.82) = 100.000% kept HB3 GLN 49 - HB3 LEU 57 6.40 +/- 1.31 0.120% * 0.0513% (0.42 1.0 1.00 0.02 43.61) = 0.000% QD LYS+ 58 - HB3 LEU 57 6.87 +/- 1.01 0.049% * 0.1122% (0.93 1.0 1.00 0.02 185.26) = 0.000% HB3 LYS+ 58 - HB3 LEU 57 6.50 +/- 0.17 0.039% * 0.0530% (0.44 1.0 1.00 0.02 185.26) = 0.000% HG2 ARG+ 47 - HB3 LEU 57 9.61 +/- 1.79 0.007% * 0.1105% (0.91 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 57 13.62 +/- 2.15 0.001% * 0.0471% (0.39 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 57 16.81 +/- 1.68 0.000% * 0.0648% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 57 22.60 +/- 0.98 0.000% * 0.1135% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 57 18.69 +/- 1.41 0.000% * 0.0177% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 57 56.10 +/-13.43 0.000% * 0.1057% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 57 25.67 +/- 0.98 0.000% * 0.0227% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.17, 1.57, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.802, support = 7.08, residual support = 322.8: O T HB3 LEU 57 - HB2 LEU 57 1.75 +/- 0.00 99.996% * 99.5776% (0.80 10.0 10.00 7.08 322.82) = 100.000% kept QG2 THR 10 - HB2 LEU 57 12.49 +/- 2.40 0.002% * 0.0772% (0.62 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB2 LEU 57 44.15 +/-11.66 0.000% * 0.0963% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 LEU 57 12.16 +/- 0.67 0.001% * 0.0375% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB2 LEU 57 15.40 +/- 2.08 0.000% * 0.0944% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HB2 LEU 57 20.38 +/- 0.58 0.000% * 0.0565% (0.46 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 LEU 57 63.78 +/-14.18 0.000% * 0.0605% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 514 (0.94, 1.57, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.742, support = 7.44, residual support = 322.8: O T HG LEU 57 - HB2 LEU 57 2.63 +/- 0.23 99.881% * 98.2417% (0.74 10.0 10.00 7.44 322.82) = 100.000% kept T HG3 ARG+ 74 - HB2 LEU 57 15.31 +/- 2.30 0.005% * 1.0067% (0.76 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 57 12.49 +/- 2.40 0.030% * 0.0998% (0.75 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 57 9.29 +/- 1.16 0.074% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 37 - HB2 LEU 57 21.74 +/- 0.74 0.000% * 0.6025% (0.46 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 21.17 +/- 4.81 0.007% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 15.92 +/- 1.09 0.003% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 515 (0.94, 1.16, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.925, support = 6.78, residual support = 322.8: O T HG LEU 57 - HB3 LEU 57 2.89 +/- 0.22 99.946% * 98.8426% (0.93 10.0 10.00 6.78 322.82) = 100.000% kept T HG3 ARG+ 74 - HB3 LEU 57 15.69 +/- 2.01 0.007% * 0.9995% (0.94 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 57 12.02 +/- 1.92 0.041% * 0.0951% (0.89 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HB3 LEU 57 15.22 +/- 0.93 0.006% * 0.0177% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HB3 LEU 57 21.50 +/- 0.90 0.001% * 0.0452% (0.42 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 516 (0.71, 1.16, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.935, support = 6.48, residual support = 322.8: O T QD1 LEU 57 - HB3 LEU 57 2.49 +/- 0.24 99.796% * 99.5865% (0.94 10.0 10.00 6.48 322.82) = 100.000% kept QD1 ILE 79 - HB3 LEU 57 8.42 +/- 0.89 0.113% * 0.0996% (0.94 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HB3 LEU 57 9.45 +/- 1.30 0.051% * 0.0805% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 57 10.73 +/- 0.95 0.022% * 0.1003% (0.94 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 57 12.02 +/- 1.92 0.017% * 0.0336% (0.32 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 57 19.78 +/- 0.85 0.001% * 0.0996% (0.94 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 517 (0.13, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 6.75, residual support = 322.8: O T QD2 LEU 57 - HB3 LEU 57 2.52 +/- 0.36 100.000% *100.0000% (0.94 10.0 10.00 6.75 322.82) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 518 (0.71, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 6.84, residual support = 322.8: O T QD1 LEU 57 - HB2 LEU 57 2.25 +/- 0.19 99.919% * 98.6960% (0.80 10.0 10.00 6.84 322.82) = 100.000% kept T QG2 VAL 73 - HB2 LEU 57 10.66 +/- 0.99 0.012% * 0.9936% (0.80 1.0 10.00 0.02 0.02) = 0.000% QD1 ILE 79 - HB2 LEU 57 8.53 +/- 0.83 0.043% * 0.0987% (0.80 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HB2 LEU 57 10.04 +/- 1.23 0.018% * 0.0797% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 57 12.49 +/- 2.40 0.008% * 0.0333% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 LEU 57 19.65 +/- 0.97 0.000% * 0.0987% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.13, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 7.21, residual support = 322.8: O T QD2 LEU 57 - HB2 LEU 57 3.03 +/- 0.32 100.000% *100.0000% (0.80 10.0 10.00 7.21 322.82) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 520 (0.95, 0.95, 26.98 ppm): 2 diagonal assignments: * HG LEU 57 - HG LEU 57 (0.18) kept HG3 ARG+ 74 - HG3 ARG+ 74 (0.17) kept Peak 521 (0.71, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.174, support = 6.63, residual support = 322.8: O T QD1 LEU 57 - HG LEU 57 2.10 +/- 0.02 99.487% * 98.2055% (0.17 10.0 10.00 6.63 322.82) = 99.999% kept QG2 VAL 73 - HG3 ARG+ 74 5.79 +/- 0.67 0.301% * 0.0986% (0.17 1.0 1.00 0.02 8.17) = 0.000% QD1 ILE 79 - HG LEU 57 6.87 +/- 0.92 0.113% * 0.0982% (0.17 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 57 - HG3 ARG+ 74 13.22 +/- 2.28 0.007% * 0.9799% (0.17 1.0 10.00 0.02 0.02) = 0.000% QD1 ILE 79 - HG3 ARG+ 74 8.30 +/- 0.70 0.030% * 0.0980% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 57 9.09 +/- 1.04 0.019% * 0.0989% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 57 9.46 +/- 1.40 0.019% * 0.0793% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG3 ARG+ 74 9.46 +/- 0.83 0.014% * 0.0980% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 11.55 +/- 2.18 0.009% * 0.0332% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 18.20 +/- 1.08 0.000% * 0.0982% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 17.88 +/- 1.07 0.000% * 0.0792% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 16.84 +/- 1.17 0.000% * 0.0331% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 522 (0.13, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.176, support = 7.11, residual support = 322.8: O T QD2 LEU 57 - HG LEU 57 2.11 +/- 0.02 99.995% * 99.0121% (0.18 10.0 10.00 7.11 322.82) = 100.000% kept T QD2 LEU 57 - HG3 ARG+ 74 11.94 +/- 1.60 0.005% * 0.9879% (0.18 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 523 (1.16, 0.95, 26.98 ppm): 18 chemical-shift based assignments, quality = 0.164, support = 6.03, residual support = 211.1: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 94.473% * 54.5345% (0.17 10.0 10.00 6.00 205.93) = 95.539% kept O T HB3 LEU 57 - HG LEU 57 2.89 +/- 0.22 5.448% * 44.1558% (0.13 10.0 10.00 6.78 322.82) = 4.461% kept HB3 LEU 68 - HG3 ARG+ 74 7.11 +/- 1.59 0.070% * 0.0128% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG LEU 57 14.04 +/- 2.06 0.001% * 0.5466% (0.17 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 11.55 +/- 2.18 0.003% * 0.0462% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HB3 LEU 57 - HG3 ARG+ 74 15.69 +/- 2.01 0.000% * 0.4406% (0.13 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 11.49 +/- 1.57 0.003% * 0.0129% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 43.50 +/-11.25 0.000% * 0.0533% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 12.66 +/- 0.93 0.001% * 0.0128% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 13.76 +/- 1.56 0.001% * 0.0129% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 16.84 +/- 1.17 0.000% * 0.0461% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 45.46 +/-11.91 0.000% * 0.0532% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 57 16.07 +/- 1.86 0.000% * 0.0089% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 18.98 +/- 0.66 0.000% * 0.0129% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HG3 ARG+ 74 19.75 +/- 1.21 0.000% * 0.0089% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 22.79 +/- 0.96 0.000% * 0.0128% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 63.36 +/-13.43 0.000% * 0.0144% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 66.79 +/-12.15 0.000% * 0.0144% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 524 (3.42, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.0995, support = 6.84, residual support = 322.8: O T HA LEU 57 - HG LEU 57 3.04 +/- 0.31 99.972% * 99.0121% (0.10 10.0 10.00 6.84 322.82) = 100.000% kept T HA LEU 57 - HG3 ARG+ 74 13.56 +/- 1.71 0.028% * 0.9879% (0.10 1.0 10.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 525 (0.71, 0.71, 26.34 ppm): 1 diagonal assignment: * QD1 LEU 57 - QD1 LEU 57 (1.00) kept Peak 526 (0.13, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 6.54, residual support = 322.8: O T QD2 LEU 57 - QD1 LEU 57 2.05 +/- 0.06 100.000% *100.0000% (1.00 10.0 10.00 6.54 322.82) = 100.000% kept Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 527 (0.94, 0.71, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 6.63, residual support = 322.8: O T HG LEU 57 - QD1 LEU 57 2.10 +/- 0.02 99.815% * 98.6711% (0.95 10.0 10.00 6.63 322.82) = 100.000% kept T QG1 VAL 73 - QD1 LEU 57 7.35 +/- 1.17 0.115% * 0.1412% (0.14 1.0 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 74 - QD1 LEU 57 13.22 +/- 2.28 0.007% * 1.0066% (0.97 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 57 9.36 +/- 2.04 0.057% * 0.0980% (0.94 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - QD1 LEU 57 12.21 +/- 0.97 0.003% * 0.0141% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - QD1 LEU 57 16.48 +/- 3.66 0.003% * 0.0141% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - QD1 LEU 57 17.00 +/- 0.69 0.000% * 0.0549% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 528 (1.57, 0.71, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.84, residual support = 322.8: O T HB2 LEU 57 - QD1 LEU 57 2.25 +/- 0.19 93.619% * 99.2847% (0.84 10.0 10.00 6.84 322.82) = 99.996% kept HB3 GLN 49 - QD1 LEU 57 4.93 +/- 1.47 4.321% * 0.0489% (0.41 1.0 1.00 0.02 43.61) = 0.002% QD LYS+ 58 - QD1 LEU 57 6.35 +/- 0.84 0.856% * 0.1147% (0.97 1.0 1.00 0.02 185.26) = 0.001% HB3 LYS+ 58 - QD1 LEU 57 6.25 +/- 0.63 0.780% * 0.0557% (0.47 1.0 1.00 0.02 185.26) = 0.000% HG2 ARG+ 47 - QD1 LEU 57 6.47 +/- 1.32 0.368% * 0.1124% (0.95 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 57 10.06 +/- 2.24 0.045% * 0.0446% (0.38 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - QD1 LEU 57 13.43 +/- 2.02 0.007% * 0.0721% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD1 LEU 57 17.61 +/- 0.91 0.000% * 0.1186% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - QD1 LEU 57 14.96 +/- 1.81 0.002% * 0.0208% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - QD1 LEU 57 46.11 +/-10.71 0.000% * 0.1066% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - QD1 LEU 57 20.26 +/- 0.64 0.000% * 0.0208% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 529 (1.16, 0.71, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 6.48, residual support = 322.8: O T HB3 LEU 57 - QD1 LEU 57 2.49 +/- 0.24 99.650% * 99.5904% (0.95 10.0 10.00 6.48 322.82) = 100.000% kept QG2 THR 10 - QD1 LEU 57 9.36 +/- 2.04 0.222% * 0.0826% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD1 LEU 57 13.34 +/- 2.21 0.038% * 0.1050% (1.00 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - QD1 LEU 57 8.55 +/- 0.80 0.083% * 0.0263% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QD1 LEU 57 36.04 +/- 9.06 0.005% * 0.1053% (1.00 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - QD1 LEU 57 15.41 +/- 0.56 0.002% * 0.0433% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QD1 LEU 57 52.23 +/-11.37 0.000% * 0.0472% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.42, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 6.59, residual support = 322.8: T HA LEU 57 - QD1 LEU 57 3.78 +/- 0.33 100.000% *100.0000% (0.61 10.00 6.59 322.82) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 532 (0.13, 0.13, 63.22 ppm): 1 diagonal assignment: * QD2 LEU 57 - QD2 LEU 57 (1.00) kept Peak 533 (0.71, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 6.54, residual support = 322.8: O T QD1 LEU 57 - QD2 LEU 57 2.05 +/- 0.06 99.264% * 99.5865% (0.99 10.0 10.00 6.54 322.82) = 99.999% kept QD1 ILE 79 - QD2 LEU 57 5.23 +/- 0.71 0.519% * 0.0996% (0.99 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - QD2 LEU 57 6.78 +/- 1.00 0.125% * 0.0805% (0.80 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - QD2 LEU 57 7.39 +/- 0.79 0.057% * 0.1003% (1.00 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 57 8.58 +/- 1.53 0.035% * 0.0336% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - QD2 LEU 57 15.02 +/- 0.75 0.001% * 0.0996% (0.99 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 534 (0.94, 0.13, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 7.11, residual support = 322.8: O T HG LEU 57 - QD2 LEU 57 2.11 +/- 0.02 99.942% * 98.8500% (0.99 10.0 10.00 7.11 322.82) = 100.000% kept T HG3 ARG+ 74 - QD2 LEU 57 11.94 +/- 1.60 0.005% * 0.9951% (1.00 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 57 8.58 +/- 1.53 0.047% * 0.0942% (0.94 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - QD2 LEU 57 10.88 +/- 0.66 0.006% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - QD2 LEU 57 16.10 +/- 0.79 0.001% * 0.0410% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 535 (1.16, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 322.8: O T HB3 LEU 57 - QD2 LEU 57 2.52 +/- 0.36 99.582% * 99.5907% (0.92 10.0 10.00 6.75 322.82) = 100.000% kept QG2 THR 10 - QD2 LEU 57 8.58 +/- 1.53 0.216% * 0.0849% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - QD2 LEU 57 7.62 +/- 0.90 0.182% * 0.0240% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD2 LEU 57 12.08 +/- 1.54 0.015% * 0.1079% (1.00 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QD2 LEU 57 35.54 +/- 9.18 0.002% * 0.1076% (1.00 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - QD2 LEU 57 15.00 +/- 0.76 0.003% * 0.0405% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QD2 LEU 57 52.05 +/-11.03 0.000% * 0.0444% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 536 (1.58, 0.13, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.88, support = 7.11, residual support = 292.7: O T HB2 LEU 57 - QD2 LEU 57 3.03 +/- 0.32 54.644% * 56.1042% (0.92 10.0 10.00 7.21 322.82) = 87.290% kept HB3 GLN 49 - QD2 LEU 57 3.67 +/- 1.17 34.120% * 9.1873% (0.53 1.0 1.00 5.75 43.61) = 8.925% kept HB3 LYS+ 58 - QD2 LEU 57 4.56 +/- 0.44 5.943% * 11.7150% (0.45 1.0 1.00 8.52 185.26) = 1.982% kept QD LYS+ 58 - QD2 LEU 57 5.40 +/- 0.78 2.776% * 22.7417% (1.00 1.0 1.00 7.50 185.26) = 1.798% kept HG2 ARG+ 47 - QD2 LEU 57 6.24 +/- 1.47 2.322% * 0.0602% (0.99 1.0 1.00 0.02 0.02) = 0.004% QD LYS+ 66 - QD2 LEU 57 9.83 +/- 1.81 0.177% * 0.0296% (0.49 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - QD2 LEU 57 12.73 +/- 1.25 0.015% * 0.0296% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD2 LEU 57 16.56 +/- 0.73 0.002% * 0.0587% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - QD2 LEU 57 19.25 +/- 0.92 0.001% * 0.0152% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - QD2 LEU 57 45.79 +/-10.43 0.000% * 0.0587% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.42, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 6.85, residual support = 322.8: T HA LEU 57 - QD2 LEU 57 2.27 +/- 0.47 100.000% *100.0000% (0.69 10.00 6.85 322.82) = 100.000% kept Distance limit 3.07 A violated in 0 structures by 0.03 A, kept. Peak 538 (4.65, 4.65, 53.84 ppm): 1 diagonal assignment: * HA LEU 61 - HA LEU 61 (0.55) kept Peak 540 (0.81, 4.65, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.518, support = 5.28, residual support = 143.4: T QD2 LEU 61 - HA LEU 61 3.25 +/- 0.73 47.045% * 62.6274% (0.64 10.00 6.27 196.19) = 68.844% kept T QD2 LEU 28 - HA LEU 61 3.88 +/- 2.42 51.031% * 25.8042% (0.26 10.00 3.13 27.00) = 30.769% kept T HG LEU 71 - HA LEU 61 6.91 +/- 1.54 1.443% * 11.4569% (0.31 10.00 0.75 0.38) = 0.386% QG2 ILE 79 - HA LEU 61 7.29 +/- 0.92 0.283% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 61 8.83 +/- 1.22 0.131% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 10.84 +/- 1.85 0.027% * 0.0396% (0.40 1.00 0.02 0.02) = 0.000% QD2 LEU 7 - HA LEU 61 10.77 +/- 1.08 0.033% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 61 13.93 +/- 1.51 0.006% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.06 A, kept. Peak 543 (0.75, 4.65, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.626, support = 5.2, residual support = 190.1: T QD1 LEU 61 - HA LEU 61 3.47 +/- 0.55 68.803% * 92.0822% (0.63 10.00 5.31 196.19) = 96.336% kept QG2 ILE 48 - HA LEU 61 4.51 +/- 1.24 30.842% * 7.8120% (0.49 1.00 2.20 30.62) = 3.664% kept QG2 THR 10 - HA LEU 61 10.84 +/- 1.85 0.259% * 0.0420% (0.29 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HA LEU 61 11.36 +/- 1.57 0.096% * 0.0638% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 544 (1.24, 4.65, 53.84 ppm): 6 chemical-shift based assignments, quality = 0.603, support = 6.0, residual support = 196.2: O T HB3 LEU 61 - HA LEU 61 2.59 +/- 0.26 99.733% * 99.7780% (0.60 10.0 10.00 6.00 196.19) = 100.000% kept HG LEU 31 - HA LEU 61 9.16 +/- 1.80 0.125% * 0.0513% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 10.84 +/- 1.85 0.071% * 0.0596% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - HA LEU 61 10.46 +/- 0.90 0.030% * 0.0326% (0.20 1.0 1.00 0.02 1.41) = 0.000% HB3 LYS+ 58 - HA LEU 61 10.33 +/- 0.80 0.034% * 0.0146% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 85 - HA LEU 61 13.58 +/- 1.50 0.007% * 0.0640% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 545 (1.54, 4.65, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.637, support = 6.0, residual support = 196.2: O HG LEU 61 - HA LEU 61 3.32 +/- 0.51 96.222% * 99.5151% (0.64 10.0 6.00 196.19) = 99.997% kept HG2 LYS+ 66 - HA LEU 61 7.62 +/- 2.01 3.568% * 0.0831% (0.53 1.0 0.02 0.02) = 0.003% HB3 LYS+ 58 - HA LEU 61 10.33 +/- 0.80 0.139% * 0.0644% (0.41 1.0 0.02 0.02) = 0.000% QD LYS+ 69 - HA LEU 61 12.86 +/- 1.49 0.039% * 0.0563% (0.36 1.0 0.02 0.02) = 0.000% HB3 LYS+ 69 - HA LEU 61 14.11 +/- 1.51 0.022% * 0.0975% (0.62 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LEU 61 18.79 +/- 1.70 0.004% * 0.0995% (0.64 1.0 0.02 0.02) = 0.000% QD LYS+ 21 - HA LEU 61 18.07 +/- 1.39 0.005% * 0.0277% (0.18 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HA LEU 61 62.07 +/-12.12 0.000% * 0.0563% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.16 A, kept. Peak 546 (1.77, 4.65, 53.84 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 6.0, residual support = 196.2: O T HB2 LEU 61 - HA LEU 61 2.61 +/- 0.32 94.532% * 99.5853% (0.64 10.0 10.00 6.00 196.19) = 99.997% kept QD1 LEU 71 - HA LEU 61 5.69 +/- 1.76 3.983% * 0.0446% (0.29 1.0 1.00 0.02 0.38) = 0.002% HB3 LYS+ 66 - HA LEU 61 8.16 +/- 2.89 0.504% * 0.0919% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LEU 61 6.68 +/- 1.37 0.966% * 0.0197% (0.13 1.0 1.00 0.02 0.38) = 0.000% QB ARG+ 78 - HA LEU 61 12.91 +/- 0.63 0.009% * 0.0374% (0.24 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 61 16.27 +/- 1.94 0.002% * 0.0684% (0.44 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 61 19.30 +/- 1.35 0.001% * 0.0942% (0.60 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LEU 61 15.43 +/- 2.77 0.003% * 0.0174% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 61 39.64 +/- 8.66 0.000% * 0.0409% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 548 (1.25, 1.25, 41.87 ppm): 1 diagonal assignment: * HB3 LEU 61 - HB3 LEU 61 (0.52) kept Peak 549 (1.77, 1.77, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 61 - HB2 LEU 61 (0.52) kept Peak 550 (1.77, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.516, support = 6.0, residual support = 196.2: O T HB2 LEU 61 - HB3 LEU 61 1.75 +/- 0.00 99.737% * 99.5853% (0.52 10.0 10.00 6.00 196.19) = 100.000% kept QD1 LEU 71 - HB3 LEU 61 6.79 +/- 1.78 0.180% * 0.0446% (0.23 1.0 1.00 0.02 0.38) = 0.000% HB3 LYS+ 66 - HB3 LEU 61 9.14 +/- 2.75 0.058% * 0.0919% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 LEU 61 7.95 +/- 1.67 0.024% * 0.0197% (0.10 1.0 1.00 0.02 0.38) = 0.000% QB ARG+ 78 - HB3 LEU 61 13.61 +/- 0.89 0.001% * 0.0374% (0.19 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HB3 LEU 61 17.39 +/- 1.66 0.000% * 0.0684% (0.35 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB3 LEU 61 15.92 +/- 2.88 0.000% * 0.0174% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB3 LEU 61 19.95 +/- 1.75 0.000% * 0.0942% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 61 39.43 +/- 8.56 0.000% * 0.0409% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.25, 1.77, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.515, support = 6.0, residual support = 196.2: O T HB3 LEU 61 - HB2 LEU 61 1.75 +/- 0.00 99.969% * 99.7517% (0.52 10.0 10.00 6.00 196.19) = 100.000% kept HG LEU 31 - HB2 LEU 61 9.13 +/- 1.83 0.013% * 0.0726% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 61 10.17 +/- 2.33 0.012% * 0.0547% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - HB2 LEU 61 10.99 +/- 1.44 0.003% * 0.0526% (0.27 1.0 1.00 0.02 1.41) = 0.000% QG2 THR 85 - HB2 LEU 61 12.57 +/- 1.97 0.001% * 0.0375% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 61 11.17 +/- 0.81 0.002% * 0.0154% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 61 52.18 +/-10.43 0.000% * 0.0154% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 552 (0.82, 1.25, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.502, support = 6.24, residual support = 194.1: O T QD2 LEU 61 - HB3 LEU 61 2.57 +/- 0.36 84.083% * 92.4046% (0.51 10.0 10.00 6.27 196.19) = 98.740% kept QD2 LEU 28 - HB3 LEU 61 4.67 +/- 2.06 14.481% * 6.8345% (0.18 1.0 1.00 4.25 27.00) = 1.258% kept T QG2 ILE 79 - HB3 LEU 61 7.86 +/- 1.35 0.264% * 0.3876% (0.21 1.0 10.00 0.02 0.02) = 0.001% QG2 VAL 84 - HB3 LEU 61 8.13 +/- 1.88 0.544% * 0.0354% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 61 10.73 +/- 2.46 0.280% * 0.0600% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB3 LEU 61 8.14 +/- 1.47 0.125% * 0.0534% (0.29 1.0 1.00 0.02 0.38) = 0.000% T QG2 ILE 9 - HB3 LEU 61 12.05 +/- 2.18 0.021% * 0.1651% (0.09 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 61 9.17 +/- 1.97 0.180% * 0.0145% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 7 - HB3 LEU 61 11.69 +/- 1.26 0.014% * 0.0262% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 61 13.66 +/- 2.08 0.008% * 0.0187% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 554 (0.75, 1.25, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 5.31, residual support = 196.2: O T QD1 LEU 61 - HB3 LEU 61 2.49 +/- 0.40 97.312% * 99.8171% (0.52 10.0 10.00 5.31 196.19) = 99.998% kept QG2 ILE 48 - HB3 LEU 61 5.20 +/- 1.34 2.592% * 0.0726% (0.37 1.0 1.00 0.02 30.62) = 0.002% QG2 THR 10 - HB3 LEU 61 10.73 +/- 2.46 0.083% * 0.0455% (0.23 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HB3 LEU 61 11.75 +/- 1.83 0.013% * 0.0647% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 555 (0.75, 1.77, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.507, support = 5.17, residual support = 186.4: O T QD1 LEU 61 - HB2 LEU 61 2.66 +/- 0.45 91.935% * 57.8413% (0.52 10.0 10.00 5.31 196.19) = 94.114% kept T QG2 ILE 48 - HB2 LEU 61 4.58 +/- 1.35 7.900% * 42.0948% (0.37 1.0 10.00 2.90 30.62) = 5.886% kept QG2 THR 10 - HB2 LEU 61 10.17 +/- 2.33 0.124% * 0.0264% (0.23 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HB2 LEU 61 10.99 +/- 1.49 0.041% * 0.0375% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 556 (0.82, 1.77, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.472, support = 5.95, residual support = 179.0: O QD2 LEU 61 - HB2 LEU 61 2.68 +/- 0.47 74.471% * 73.7437% (0.51 10.0 1.00 6.27 196.19) = 89.848% kept T QD2 LEU 28 - HB2 LEU 61 4.00 +/- 1.81 24.170% * 25.6627% (0.18 1.0 10.00 3.13 27.00) = 10.148% kept T HG LEU 71 - HB2 LEU 61 7.76 +/- 1.47 0.487% * 0.4259% (0.29 1.0 10.00 0.02 0.38) = 0.003% QG2 ILE 79 - HB2 LEU 61 7.18 +/- 1.26 0.381% * 0.0309% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 61 7.94 +/- 1.71 0.229% * 0.0282% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 61 10.17 +/- 2.33 0.110% * 0.0479% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 61 9.10 +/- 1.84 0.085% * 0.0116% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 7 - HB2 LEU 61 11.11 +/- 1.09 0.024% * 0.0209% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 61 11.32 +/- 2.22 0.036% * 0.0132% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 61 13.08 +/- 1.92 0.007% * 0.0149% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 558 (1.54, 1.54, 26.98 ppm): 1 diagonal assignment: * HG LEU 61 - HG LEU 61 (0.99) kept Peak 559 (0.81, 0.81, 63.87 ppm): 1 diagonal assignment: * QD2 LEU 61 - QD2 LEU 61 (1.00) kept Peak 560 (1.25, 0.81, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 6.27, residual support = 196.2: O T HB3 LEU 61 - QD2 LEU 61 2.57 +/- 0.36 97.838% * 99.5943% (0.99 10.0 10.00 6.27 196.19) = 99.998% kept T HG13 ILE 79 - QD2 LEU 61 8.71 +/- 1.53 0.684% * 0.1360% (0.14 1.0 10.00 0.02 0.02) = 0.001% HG LEU 31 - QD2 LEU 61 8.87 +/- 1.80 0.493% * 0.0768% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 61 8.57 +/- 2.08 0.496% * 0.0547% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG LEU 50 - QD2 LEU 61 8.81 +/- 1.81 0.239% * 0.0569% (0.57 1.0 1.00 0.02 1.41) = 0.000% HB3 LYS+ 58 - QD2 LEU 61 8.69 +/- 1.47 0.178% * 0.0158% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 85 - QD2 LEU 61 10.65 +/- 2.43 0.069% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD2 LEU 61 18.30 +/- 4.70 0.002% * 0.0136% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 61 43.81 +/- 9.20 0.000% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.55, 0.81, 63.87 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 6.27, residual support = 196.2: O HG LEU 61 - QD2 LEU 61 2.11 +/- 0.02 99.768% * 98.8952% (0.95 10.0 1.00 6.27 196.19) = 99.999% kept T HG2 LYS+ 66 - QD2 LEU 61 8.28 +/- 2.12 0.165% * 0.6763% (0.65 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD2 LEU 61 8.69 +/- 1.47 0.055% * 0.0646% (0.62 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - QD2 LEU 61 12.12 +/- 1.86 0.005% * 0.0799% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - QD2 LEU 61 13.25 +/- 2.08 0.003% * 0.1036% (0.99 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD2 LEU 61 16.30 +/- 1.97 0.001% * 0.0989% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD2 LEU 61 14.08 +/- 1.73 0.002% * 0.0261% (0.25 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - QD2 LEU 61 15.91 +/- 1.61 0.001% * 0.0161% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - QD2 LEU 61 51.55 +/-10.82 0.000% * 0.0392% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 562 (4.65, 0.81, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.968, support = 5.92, residual support = 174.7: T HA LEU 61 - QD2 LEU 61 3.25 +/- 0.73 55.882% * 86.0474% (0.97 10.00 6.27 196.19) = 88.825% kept HA ARG+ 47 - QD2 LEU 61 4.84 +/- 2.60 44.065% * 13.7291% (0.99 1.00 3.11 3.88) = 11.175% kept HA SER 67 - QD2 LEU 61 10.47 +/- 1.71 0.042% * 0.0860% (0.97 1.00 0.02 0.02) = 0.000% HA PRO 17 - QD2 LEU 61 14.12 +/- 1.50 0.006% * 0.0647% (0.73 1.00 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 61 16.95 +/- 1.60 0.002% * 0.0505% (0.57 1.00 0.02 0.02) = 0.000% HA MET 18 - QD2 LEU 61 16.14 +/- 1.53 0.003% * 0.0222% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.07 A, kept. Peak 563 (0.75, 0.75, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 61 - QD1 LEU 61 (0.94) kept Peak 564 (0.82, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.932, support = 5.69, residual support = 196.2: O QD2 LEU 61 - QD1 LEU 61 2.06 +/- 0.06 88.771% * 99.1402% (0.93 10.0 1.00 5.69 196.19) = 99.992% kept QD2 LEU 28 - QD1 LEU 61 4.25 +/- 1.78 8.629% * 0.0375% (0.35 1.0 1.00 0.02 27.00) = 0.004% T QG2 THR 10 - QD1 LEU 61 8.27 +/- 2.03 0.416% * 0.6342% (0.60 1.0 10.00 0.02 0.02) = 0.003% QG2 ILE 79 - QD1 LEU 61 5.79 +/- 1.46 0.995% * 0.0375% (0.35 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 61 6.58 +/- 1.87 0.947% * 0.0341% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 LEU 61 7.28 +/- 1.69 0.136% * 0.0526% (0.49 1.0 1.00 0.02 0.38) = 0.000% QG2 ILE 9 - QD1 LEU 61 9.32 +/- 2.17 0.072% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 7 - QD1 LEU 61 9.02 +/- 1.60 0.023% * 0.0309% (0.29 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 61 10.83 +/- 1.89 0.011% * 0.0175% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 565 (1.24, 0.75, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 5.31, residual support = 196.2: O T HB3 LEU 61 - QD1 LEU 61 2.49 +/- 0.40 94.627% * 99.2778% (0.93 10.0 10.00 5.31 196.19) = 99.993% kept T QG2 THR 10 - QD1 LEU 61 8.27 +/- 2.03 0.679% * 0.5569% (0.52 1.0 10.00 0.02 0.02) = 0.004% HG LEU 31 - QD1 LEU 61 8.00 +/- 2.21 2.644% * 0.0608% (0.57 1.0 1.00 0.02 0.02) = 0.002% HG LEU 50 - QD1 LEU 61 8.50 +/- 2.15 1.639% * 0.0412% (0.39 1.0 1.00 0.02 1.41) = 0.001% HB3 LYS+ 58 - QD1 LEU 61 8.66 +/- 1.70 0.368% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 85 - QD1 LEU 61 10.53 +/- 2.22 0.043% * 0.0488% (0.46 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.04 A, kept. Peak 566 (1.55, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 5.31, residual support = 196.2: O HG LEU 61 - QD1 LEU 61 2.11 +/- 0.02 99.845% * 99.5009% (0.89 10.0 5.31 196.19) = 100.000% kept HG2 LYS+ 66 - QD1 LEU 61 8.17 +/- 1.80 0.084% * 0.0680% (0.61 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 61 8.66 +/- 1.70 0.058% * 0.0650% (0.58 1.0 0.02 0.02) = 0.000% QD LYS+ 69 - QD1 LEU 61 11.81 +/- 1.69 0.005% * 0.0804% (0.72 1.0 0.02 0.02) = 0.000% HB3 LYS+ 69 - QD1 LEU 61 12.83 +/- 2.02 0.003% * 0.1043% (0.93 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD1 LEU 61 15.48 +/- 2.19 0.001% * 0.0995% (0.89 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD1 LEU 61 13.27 +/- 2.18 0.003% * 0.0262% (0.23 1.0 0.02 0.02) = 0.000% QD LYS+ 21 - QD1 LEU 61 15.22 +/- 1.77 0.001% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - QD1 LEU 61 51.53 +/-10.47 0.000% * 0.0395% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 567 (1.77, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.941, support = 5.31, residual support = 196.2: O T HB2 LEU 61 - QD1 LEU 61 2.66 +/- 0.45 93.643% * 99.5853% (0.94 10.0 10.00 5.31 196.19) = 99.997% kept QD1 LEU 71 - QD1 LEU 61 5.90 +/- 1.85 3.823% * 0.0446% (0.42 1.0 1.00 0.02 0.38) = 0.002% HB3 LEU 71 - QD1 LEU 61 6.51 +/- 2.15 2.127% * 0.0197% (0.19 1.0 1.00 0.02 0.38) = 0.000% HB3 LYS+ 66 - QD1 LEU 61 8.60 +/- 2.15 0.335% * 0.0919% (0.87 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - QD1 LEU 61 10.24 +/- 1.39 0.042% * 0.0374% (0.35 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - QD1 LEU 61 14.41 +/- 1.68 0.006% * 0.0684% (0.65 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD1 LEU 61 15.86 +/- 2.11 0.003% * 0.0942% (0.89 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - QD1 LEU 61 13.18 +/- 2.54 0.017% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - QD1 LEU 61 33.00 +/- 7.49 0.004% * 0.0409% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.03 A, kept. Peak 568 (4.25, 4.25, 55.78 ppm): 3 diagonal assignments: * HA LEU 71 - HA LEU 71 (0.30) kept HA MET 26 - HA MET 26 (0.25) kept HA LEU 35 - HA LEU 35 (0.15) kept Peak 569 (1.05, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.275, support = 6.49, residual support = 221.0: T QD2 LEU 71 - HA LEU 71 2.25 +/- 0.35 98.950% * 94.5941% (0.27 10.00 6.49 221.05) = 99.995% kept T QG2 THR 10 - HA LEU 35 6.88 +/- 1.10 0.323% * 1.1544% (0.34 10.00 0.02 2.90) = 0.004% T QD2 LEU 71 - HA MET 26 9.06 +/- 0.55 0.035% * 0.8378% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 81 - HA LEU 35 5.80 +/- 0.54 0.581% * 0.0439% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 50 - HA LEU 71 7.76 +/- 0.83 0.088% * 0.0946% (0.27 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HA LEU 35 12.99 +/- 0.73 0.004% * 1.0490% (0.30 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 71 14.68 +/- 1.67 0.002% * 1.0410% (0.30 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA MET 26 15.01 +/- 1.03 0.002% * 0.9219% (0.27 10.00 0.02 0.02) = 0.000% HB3 LEU 50 - HA LEU 35 14.53 +/- 1.52 0.003% * 0.1049% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 81 - HA LEU 71 12.06 +/- 0.97 0.006% * 0.0396% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 81 - HA MET 26 12.49 +/- 1.23 0.006% * 0.0351% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 50 - HA MET 26 15.28 +/- 0.99 0.002% * 0.0838% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.94, 1.94, 42.84 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (0.96) kept Peak 571 (1.75, 1.75, 42.84 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (0.96) kept Peak 572 (1.05, 1.75, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 6.6, residual support = 221.0: O T QD2 LEU 71 - HB3 LEU 71 2.48 +/- 0.44 99.474% * 99.7444% (0.95 10.0 10.00 6.60 221.05) = 99.999% kept HB3 LEU 50 - HB3 LEU 71 6.51 +/- 0.97 0.482% * 0.0997% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 71 12.97 +/- 1.34 0.016% * 0.0989% (0.94 1.0 1.00 0.02 0.02) = 0.000% QB ALA 81 - HB3 LEU 71 10.27 +/- 1.09 0.028% * 0.0570% (0.54 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 573 (0.83, 1.75, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.937, support = 6.34, residual support = 221.0: O T HG LEU 71 - HB3 LEU 71 2.72 +/- 0.29 96.574% * 99.2367% (0.94 10.0 10.00 6.34 221.05) = 99.998% kept QD2 LEU 61 - HB3 LEU 71 6.99 +/- 1.90 1.879% * 0.0573% (0.54 1.0 1.00 0.02 0.38) = 0.001% QG2 ILE 79 - HB3 LEU 71 6.91 +/- 0.74 0.669% * 0.0908% (0.86 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HB3 LEU 71 6.29 +/- 0.70 0.767% * 0.0252% (0.24 1.0 1.00 0.02 41.96) = 0.000% QG2 ILE 9 - HB3 LEU 71 12.10 +/- 2.17 0.045% * 0.0614% (0.58 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB3 LEU 71 10.97 +/- 1.16 0.034% * 0.0493% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 71 13.27 +/- 0.98 0.010% * 0.0878% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 71 12.97 +/- 1.34 0.011% * 0.0683% (0.64 1.0 1.00 0.02 0.02) = 0.000% T QD2 LEU 37 - HB3 LEU 71 16.62 +/- 1.22 0.002% * 0.2004% (0.19 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 71 14.67 +/- 1.34 0.007% * 0.0573% (0.54 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 71 15.93 +/- 0.62 0.003% * 0.0655% (0.62 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.75, 1.94, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.937, support = 5.36, residual support = 221.0: O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 82.226% * 51.6688% (0.95 10.0 10.00 5.21 221.05) = 83.254% kept O QD1 LEU 71 - HB2 LEU 71 2.32 +/- 0.25 17.758% * 48.1222% (0.88 10.0 1.00 6.08 221.05) = 16.746% kept HB2 LEU 61 - HB2 LEU 71 8.27 +/- 1.49 0.014% * 0.0130% (0.24 1.0 1.00 0.02 0.38) = 0.000% QB ARG+ 78 - HB2 LEU 71 11.28 +/- 0.67 0.001% * 0.0503% (0.92 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 71 14.23 +/- 1.55 0.000% * 0.0511% (0.94 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 71 40.40 +/- 9.73 0.000% * 0.0493% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - HB2 LEU 71 19.23 +/- 0.85 0.000% * 0.0452% (0.83 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.06, 1.94, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 6.52, residual support = 221.0: O T QD2 LEU 71 - HB2 LEU 71 3.00 +/- 0.26 98.886% * 99.7336% (0.95 10.0 10.00 6.52 221.05) = 99.999% kept HB3 LEU 50 - HB2 LEU 71 6.77 +/- 0.92 1.023% * 0.0997% (0.95 1.0 1.00 0.02 0.02) = 0.001% QB ALA 81 - HB2 LEU 71 10.38 +/- 0.80 0.074% * 0.0687% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 71 13.07 +/- 1.64 0.017% * 0.0980% (0.94 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 576 (0.83, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.937, support = 6.29, residual support = 221.0: O T HG LEU 71 - HB2 LEU 71 2.64 +/- 0.26 93.020% * 99.4160% (0.94 10.0 10.00 6.29 221.05) = 99.996% kept QD2 LEU 61 - HB2 LEU 71 7.65 +/- 2.10 5.428% * 0.0574% (0.54 1.0 1.00 0.02 0.38) = 0.003% QG2 ILE 79 - HB2 LEU 71 6.89 +/- 0.61 0.407% * 0.0910% (0.86 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 71 5.68 +/- 0.37 1.043% * 0.0253% (0.24 1.0 1.00 0.02 41.96) = 0.000% QG2 ILE 9 - HB2 LEU 71 12.00 +/- 2.17 0.039% * 0.0615% (0.58 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 71 10.70 +/- 1.15 0.036% * 0.0494% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 71 13.07 +/- 1.64 0.013% * 0.0684% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 71 13.71 +/- 1.04 0.006% * 0.0880% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 71 15.13 +/- 1.20 0.003% * 0.0574% (0.54 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 71 15.97 +/- 0.81 0.002% * 0.0656% (0.62 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 71 16.36 +/- 1.16 0.002% * 0.0201% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 577 (1.94, 1.75, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 5.21, residual support = 221.0: O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.997% * 99.7567% (0.95 10.0 10.00 5.21 221.05) = 100.000% kept HG3 PRO 23 - HB3 LEU 71 11.99 +/- 0.94 0.001% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LEU 71 14.04 +/- 1.79 0.001% * 0.0375% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HB3 LEU 71 14.28 +/- 1.16 0.000% * 0.0526% (0.50 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LEU 71 18.33 +/- 5.72 0.001% * 0.0198% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LEU 71 17.72 +/- 1.37 0.000% * 0.0835% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HB3 LEU 71 17.78 +/- 0.93 0.000% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 578 (4.25, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 6.0, residual support = 221.0: O HA LEU 71 - HB2 LEU 71 2.93 +/- 0.15 99.822% * 99.5610% (0.88 10.0 6.00 221.05) = 100.000% kept HA MET 26 - HB2 LEU 71 10.09 +/- 0.78 0.075% * 0.1041% (0.92 1.0 0.02 0.02) = 0.000% HB THR 62 - HB2 LEU 71 10.39 +/- 1.25 0.069% * 0.0269% (0.24 1.0 0.02 2.59) = 0.000% HA GLU- 3 - HB2 LEU 71 12.20 +/- 0.77 0.023% * 0.0405% (0.36 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HB2 LEU 71 21.61 +/- 6.66 0.004% * 0.1041% (0.92 1.0 0.02 0.02) = 0.000% HA LEU 35 - HB2 LEU 71 14.72 +/- 0.69 0.007% * 0.0405% (0.36 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HB2 LEU 71 28.31 +/- 5.94 0.000% * 0.0741% (0.66 1.0 0.02 0.02) = 0.000% HB THR 85 - HB2 LEU 71 20.75 +/- 0.96 0.001% * 0.0189% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 116 - HB2 LEU 71 64.76 +/-12.13 0.000% * 0.0300% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 579 (4.25, 1.75, 42.84 ppm): 8 chemical-shift based assignments, quality = 0.937, support = 5.97, residual support = 221.0: O HA LEU 71 - HB3 LEU 71 2.61 +/- 0.22 99.890% * 99.6276% (0.94 10.0 5.97 221.05) = 100.000% kept HA MET 26 - HB3 LEU 71 10.66 +/- 0.74 0.032% * 0.0912% (0.86 1.0 0.02 0.02) = 0.000% HB THR 62 - HB3 LEU 71 9.74 +/- 1.54 0.061% * 0.0347% (0.33 1.0 0.02 2.59) = 0.000% HA GLU- 3 - HB3 LEU 71 13.10 +/- 1.11 0.010% * 0.0283% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HB3 LEU 71 21.38 +/- 6.85 0.002% * 0.0912% (0.86 1.0 0.02 0.02) = 0.000% HA LEU 35 - HB3 LEU 71 14.95 +/- 0.70 0.003% * 0.0495% (0.47 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HB3 LEU 71 28.31 +/- 5.72 0.000% * 0.0575% (0.54 1.0 0.02 0.02) = 0.000% HA ALA 116 - HB3 LEU 71 64.43 +/-12.21 0.000% * 0.0201% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 580 (0.83, 0.83, 28.28 ppm): 1 diagonal assignment: * HG LEU 71 - HG LEU 71 (0.99) kept Peak 581 (1.05, 0.83, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 7.08, residual support = 221.0: O T QD2 LEU 71 - HG LEU 71 2.11 +/- 0.02 99.964% * 97.9924% (0.98 10.0 10.00 7.08 221.05) = 100.000% kept T HB3 LEU 50 - HG LEU 71 8.68 +/- 1.01 0.028% * 0.9799% (0.98 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 71 13.74 +/- 1.70 0.002% * 0.9717% (0.97 1.0 10.00 0.02 0.02) = 0.000% QB ALA 81 - HG LEU 71 11.01 +/- 1.20 0.006% * 0.0560% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 582 (1.75, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.948, support = 6.28, residual support = 219.9: O T QD1 LEU 71 - HG LEU 71 2.11 +/- 0.01 66.588% * 48.8263% (0.95 10.0 10.00 6.28 221.05) = 79.102% kept O T HB3 LEU 71 - HG LEU 71 2.72 +/- 0.29 17.048% * 48.8263% (0.95 10.0 10.00 6.34 221.05) = 20.252% kept HB3 LYS+ 66 - HG LEU 71 3.64 +/- 1.36 16.302% * 1.6297% (0.15 1.0 1.00 4.18 50.98) = 0.646% kept T HB2 LEU 61 - HG LEU 71 7.76 +/- 1.47 0.060% * 0.1562% (0.30 1.0 10.00 0.02 0.38) = 0.000% QB ARG+ 78 - HG LEU 71 13.29 +/- 0.83 0.001% * 0.0501% (0.98 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 37 - HG LEU 71 19.13 +/- 0.97 0.000% * 0.4051% (0.79 1.0 10.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG LEU 71 13.95 +/- 1.64 0.001% * 0.0479% (0.93 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HG LEU 71 40.02 +/- 9.30 0.000% * 0.0496% (0.97 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG LEU 71 17.95 +/- 0.99 0.000% * 0.0089% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 583 (1.94, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 6.29, residual support = 221.0: O T HB2 LEU 71 - HG LEU 71 2.64 +/- 0.26 99.958% * 99.2455% (0.98 10.0 10.00 6.29 221.05) = 100.000% kept T HB2 MET 46 - HG LEU 71 14.81 +/- 1.17 0.004% * 0.5669% (0.56 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 23 - HG LEU 71 11.19 +/- 0.51 0.020% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HG LEU 71 18.10 +/- 6.20 0.013% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HG LEU 71 16.25 +/- 1.70 0.002% * 0.0342% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HG LEU 71 19.08 +/- 1.22 0.001% * 0.0802% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG LEU 71 17.55 +/- 0.97 0.002% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 584 (4.25, 0.83, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.968, support = 6.26, residual support = 221.0: O HA LEU 71 - HG LEU 71 3.10 +/- 0.44 99.600% * 99.6276% (0.97 10.0 6.26 221.05) = 100.000% kept HA MET 26 - HG LEU 71 9.24 +/- 0.38 0.198% * 0.0912% (0.89 1.0 0.02 0.02) = 0.000% HB THR 62 - HG LEU 71 9.58 +/- 0.99 0.158% * 0.0347% (0.34 1.0 0.02 2.59) = 0.000% HA GLU- 94 - HG LEU 71 21.06 +/- 7.46 0.008% * 0.0912% (0.89 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HG LEU 71 13.08 +/- 0.72 0.023% * 0.0283% (0.27 1.0 0.02 0.02) = 0.000% HA LEU 35 - HG LEU 71 15.18 +/- 0.95 0.013% * 0.0495% (0.48 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HG LEU 71 27.75 +/- 6.03 0.000% * 0.0575% (0.56 1.0 0.02 0.02) = 0.000% HA ALA 116 - HG LEU 71 64.18 +/-11.87 0.000% * 0.0201% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.06, 1.06, 23.75 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (0.99) kept Peak 586 (0.83, 1.06, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.977, support = 7.08, residual support = 221.0: O T HG LEU 71 - QD2 LEU 71 2.11 +/- 0.02 91.473% * 99.1504% (0.98 10.0 10.00 7.08 221.05) = 99.995% kept QD2 LEU 61 - QD2 LEU 71 5.19 +/- 1.57 8.225% * 0.0526% (0.52 1.0 1.00 0.02 0.38) = 0.005% T QD1 LEU 68 - QD2 LEU 71 6.46 +/- 0.40 0.120% * 0.2781% (0.27 1.0 10.00 0.02 41.96) = 0.000% QG2 ILE 79 - QD2 LEU 71 6.58 +/- 0.81 0.138% * 0.0923% (0.91 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - QD2 LEU 71 10.78 +/- 1.93 0.014% * 0.0647% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QD2 LEU 71 10.42 +/- 0.96 0.007% * 0.0897% (0.88 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - QD2 LEU 71 10.16 +/- 1.08 0.010% * 0.0526% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 71 11.06 +/- 1.57 0.006% * 0.0677% (0.67 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 71 11.42 +/- 1.12 0.005% * 0.0607% (0.60 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD2 LEU 71 13.45 +/- 0.77 0.001% * 0.0687% (0.68 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 71 14.14 +/- 1.23 0.001% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 1.06, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.943, support = 6.56, residual support = 221.0: O T QD1 LEU 71 - QD2 LEU 71 2.07 +/- 0.04 67.345% * 49.0049% (0.93 10.0 10.00 6.55 221.05) = 68.281% kept O T HB3 LEU 71 - QD2 LEU 71 2.48 +/- 0.44 30.191% * 50.7787% (0.97 10.0 10.00 6.60 221.05) = 31.718% kept HB2 LEU 61 - QD2 LEU 71 5.18 +/- 1.57 2.457% * 0.0144% (0.27 1.0 1.00 0.02 0.38) = 0.001% QB ARG+ 78 - QD2 LEU 71 10.99 +/- 0.76 0.003% * 0.0508% (0.97 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - QD2 LEU 71 12.41 +/- 1.43 0.002% * 0.0500% (0.95 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 71 33.25 +/- 7.67 0.001% * 0.0500% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - QD2 LEU 71 16.34 +/- 0.94 0.000% * 0.0433% (0.82 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD2 LEU 71 15.77 +/- 0.94 0.000% * 0.0080% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.93, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.717, support = 6.19, residual support = 177.6: O T HB2 LEU 71 - QD2 LEU 71 3.00 +/- 0.26 58.834% * 66.8702% (0.82 10.0 10.00 6.52 221.05) = 74.463% kept T HB2 LYS+ 66 - QD2 LEU 71 3.29 +/- 0.72 40.993% * 32.9129% (0.41 1.0 10.00 5.22 50.98) = 25.536% kept QB GLU- 94 - QD2 LEU 71 14.37 +/- 5.51 0.094% * 0.0421% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - QD2 LEU 71 12.63 +/- 1.66 0.016% * 0.0612% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - QD2 LEU 71 10.62 +/- 0.87 0.041% * 0.0178% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - QD2 LEU 71 11.74 +/- 1.06 0.019% * 0.0158% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - QD2 LEU 71 16.51 +/- 1.15 0.002% * 0.0799% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 590 (4.25, 1.06, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 6.49, residual support = 221.0: T HA LEU 71 - QD2 LEU 71 2.25 +/- 0.35 99.637% * 98.2408% (0.88 10.00 6.49 221.05) = 100.000% kept T HA MET 26 - QD2 LEU 71 9.06 +/- 0.55 0.035% * 1.0737% (0.97 10.00 0.02 0.02) = 0.000% HB THR 62 - QD2 LEU 71 6.54 +/- 1.02 0.305% * 0.0244% (0.22 1.00 0.02 2.59) = 0.000% T HA LEU 35 - QD2 LEU 71 12.99 +/- 0.73 0.004% * 0.3737% (0.34 10.00 0.02 0.02) = 0.000% HA GLU- 94 - QD2 LEU 71 16.76 +/- 6.50 0.013% * 0.1074% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QD2 LEU 71 12.53 +/- 0.71 0.005% * 0.0450% (0.41 1.00 0.02 0.02) = 0.000% HB THR 85 - QD2 LEU 71 16.07 +/- 0.98 0.001% * 0.0217% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 71 22.96 +/- 4.72 0.000% * 0.0795% (0.72 1.00 0.02 0.02) = 0.000% HA ALA 116 - QD2 LEU 71 53.27 +/-10.01 0.000% * 0.0338% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 591 (1.76, 1.76, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 71 - QD1 LEU 71 (1.00) kept Peak 592 (1.06, 1.76, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 6.55, residual support = 221.0: O T QD2 LEU 71 - QD1 LEU 71 2.07 +/- 0.04 99.856% * 99.7230% (0.98 10.0 10.00 6.55 221.05) = 100.000% kept HB3 LEU 50 - QD1 LEU 71 7.08 +/- 1.02 0.098% * 0.0997% (0.98 1.0 1.00 0.02 0.02) = 0.000% QB ALA 81 - QD1 LEU 71 8.50 +/- 1.34 0.033% * 0.0778% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 71 10.80 +/- 1.98 0.013% * 0.0995% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 593 (0.83, 1.76, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 6.28, residual support = 221.0: O T HG LEU 71 - QD1 LEU 71 2.11 +/- 0.01 91.784% * 99.2367% (0.98 10.0 10.00 6.28 221.05) = 99.995% kept QD2 LEU 61 - QD1 LEU 71 6.31 +/- 1.87 6.647% * 0.0573% (0.57 1.0 1.00 0.02 0.38) = 0.004% QG2 ILE 79 - QD1 LEU 71 6.03 +/- 1.33 0.359% * 0.0908% (0.90 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - QD1 LEU 71 4.77 +/- 0.95 1.114% * 0.0252% (0.25 1.0 1.00 0.02 41.96) = 0.000% QG2 ILE 9 - QD1 LEU 71 9.92 +/- 2.42 0.044% * 0.0614% (0.61 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - QD1 LEU 71 9.05 +/- 1.62 0.030% * 0.0493% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 71 10.80 +/- 1.98 0.009% * 0.0683% (0.67 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 71 10.91 +/- 1.30 0.006% * 0.0878% (0.87 1.0 1.00 0.02 0.02) = 0.000% T QD2 LEU 37 - QD1 LEU 71 12.97 +/- 1.51 0.002% * 0.2004% (0.20 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 LEU 71 11.95 +/- 1.46 0.004% * 0.0573% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 71 12.92 +/- 1.53 0.002% * 0.0655% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 594 (4.25, 1.76, 26.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 221.0: HA LEU 71 - QD1 LEU 71 3.43 +/- 0.74 95.679% * 98.8264% (1.00 5.86 221.05) = 99.990% kept HA MET 26 - QD1 LEU 71 7.23 +/- 0.86 2.620% * 0.2702% (0.80 0.02 0.02) = 0.007% HB THR 62 - QD1 LEU 71 7.96 +/- 0.87 1.218% * 0.1513% (0.45 0.02 2.59) = 0.002% HA GLU- 94 - QD1 LEU 71 17.40 +/- 6.57 0.153% * 0.2702% (0.80 0.02 0.02) = 0.000% HA LEU 35 - QD1 LEU 71 11.72 +/- 1.49 0.139% * 0.2047% (0.61 0.02 0.02) = 0.000% HA GLU- 3 - QD1 LEU 71 10.73 +/- 0.82 0.184% * 0.0668% (0.20 0.02 0.02) = 0.000% HA GLU- 101 - QD1 LEU 71 22.93 +/- 5.13 0.004% * 0.1513% (0.45 0.02 0.02) = 0.000% HA THR 111 - QD1 LEU 71 42.28 +/- 8.91 0.001% * 0.0591% (0.18 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 595 (3.87, 3.87, 58.37 ppm): 1 diagonal assignment: * HA LEU 68 - HA LEU 68 (0.60) kept Peak 596 (0.85, 3.87, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.549, support = 6.45, residual support = 154.7: T QD1 LEU 68 - HA LEU 68 3.86 +/- 0.14 35.813% * 72.1070% (0.69 10.00 5.98 203.67) = 69.756% kept T HG LEU 71 - HA LEU 68 3.75 +/- 0.34 45.193% * 24.5963% (0.23 10.00 7.59 41.96) = 30.026% kept T QD1 LEU 7 - HA LEU 68 4.97 +/- 0.62 11.444% * 0.4082% (0.39 10.00 0.02 0.02) = 0.126% T QD1 LEU 50 - HA LEU 68 5.58 +/- 0.73 5.711% * 0.5774% (0.55 10.00 0.02 0.02) = 0.089% QG2 ILE 79 - HA LEU 68 6.75 +/- 0.54 1.408% * 0.0351% (0.33 1.00 0.02 0.02) = 0.001% T QG2 THR 10 - HA LEU 68 13.09 +/- 1.31 0.032% * 0.5367% (0.51 10.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA LEU 68 9.71 +/- 1.18 0.205% * 0.0647% (0.62 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HA LEU 68 11.32 +/- 2.11 0.153% * 0.0577% (0.55 1.00 0.02 0.02) = 0.000% T QG2 VAL 84 - HA LEU 68 14.45 +/- 0.81 0.013% * 0.3794% (0.36 10.00 0.02 0.02) = 0.000% T QG1 VAL 84 - HA LEU 68 15.87 +/- 1.09 0.008% * 0.6023% (0.57 10.00 0.02 0.02) = 0.000% T QG2 VAL 39 - HA LEU 68 15.63 +/- 0.72 0.008% * 0.5511% (0.52 10.00 0.02 0.02) = 0.000% QD2 LEU 37 - HA LEU 68 15.26 +/- 1.31 0.011% * 0.0715% (0.68 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 68 48.69 +/- 9.60 0.000% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.11 A, kept. Peak 597 (0.60, 3.87, 58.37 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 5.63, residual support = 203.7: T QD2 LEU 68 - HA LEU 68 2.24 +/- 0.33 97.646% * 99.7291% (0.65 10.00 5.63 203.67) = 99.999% kept QB ALA 24 - HA LEU 68 4.49 +/- 0.63 2.298% * 0.0235% (0.15 1.00 0.02 50.03) = 0.001% QD1 LEU 35 - HA LEU 68 8.26 +/- 0.72 0.053% * 0.1033% (0.67 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA LEU 68 13.09 +/- 1.31 0.003% * 0.1440% (0.09 10.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 598 (1.12, 3.87, 58.37 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 6.0, residual support = 203.7: O T HB3 LEU 68 - HA LEU 68 2.81 +/- 0.28 99.795% * 97.9808% (0.60 10.0 10.00 6.00 203.67) = 100.000% kept T QG2 THR 10 - HA LEU 68 13.09 +/- 1.31 0.015% * 0.9938% (0.60 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 2 - HA LEU 68 10.91 +/- 1.66 0.044% * 0.1090% (0.66 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 11 - HA LEU 68 13.87 +/- 1.00 0.008% * 0.5064% (0.31 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA LEU 68 9.60 +/- 1.04 0.095% * 0.0282% (0.17 1.0 1.00 0.02 0.19) = 0.000% HB3 LYS+ 20 - HA LEU 68 12.51 +/- 0.82 0.017% * 0.1130% (0.69 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LEU 68 12.34 +/- 0.71 0.016% * 0.0980% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA LEU 68 14.41 +/- 0.99 0.007% * 0.0640% (0.39 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HA LEU 68 16.99 +/- 0.97 0.002% * 0.1069% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.19, 3.87, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.682, support = 5.94, residual support = 203.7: O T HB2 LEU 68 - HA LEU 68 2.61 +/- 0.26 68.072% * 50.3120% (0.69 10.0 10.00 5.98 203.67) = 68.706% kept O T HG LEU 68 - HA LEU 68 3.10 +/- 0.41 31.631% * 49.3158% (0.67 10.0 10.00 5.85 203.67) = 31.294% kept HB2 MET 26 - HA LEU 68 6.93 +/- 0.54 0.208% * 0.0493% (0.67 1.0 1.00 0.02 46.91) = 0.000% HG2 GLU- 3 - HA LEU 68 10.19 +/- 1.21 0.024% * 0.0476% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA LEU 68 8.99 +/- 0.71 0.042% * 0.0189% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HA LEU 68 10.37 +/- 0.39 0.017% * 0.0068% (0.09 1.0 1.00 0.02 0.10) = 0.000% HG3 GLU- 19 - HA LEU 68 15.61 +/- 1.28 0.002% * 0.0503% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 68 21.82 +/- 4.90 0.001% * 0.0476% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA LEU 68 15.76 +/- 0.71 0.001% * 0.0305% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 68 20.29 +/- 2.72 0.000% * 0.0493% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 68 17.91 +/- 0.94 0.001% * 0.0226% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HA LEU 68 25.06 +/- 5.80 0.000% * 0.0493% (0.67 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.19, 2.19, 26.01 ppm): 1 diagonal assignment: * HG LEU 68 - HG LEU 68 (0.61) kept Peak 601 (3.87, 2.19, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.577, support = 5.84, residual support = 202.6: O T HA LEU 68 - HG LEU 68 3.10 +/- 0.41 97.134% * 81.8401% (0.58 10.0 10.00 5.85 203.67) = 99.383% kept HB3 SER 67 - HG LEU 68 6.84 +/- 1.13 2.792% * 17.6682% (0.60 1.0 1.00 4.12 38.11) = 0.617% kept QB SER 95 - HG LEU 68 18.48 +/- 6.97 0.022% * 0.0776% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG LEU 68 12.46 +/- 1.34 0.033% * 0.0388% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HG LEU 68 17.20 +/- 1.14 0.004% * 0.0818% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HG LEU 68 16.13 +/- 1.05 0.007% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HG LEU 68 18.76 +/- 1.19 0.002% * 0.0818% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HG LEU 68 19.24 +/- 1.26 0.002% * 0.0776% (0.55 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 68 18.25 +/- 1.93 0.004% * 0.0152% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HG LEU 68 43.03 +/- 9.73 0.000% * 0.0865% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.87, 0.85, 26.01 ppm): 30 chemical-shift based assignments, quality = 0.946, support = 5.96, residual support = 200.1: T HA LEU 68 - QD1 LEU 68 3.86 +/- 0.14 65.114% * 76.3463% (0.95 10.00 5.98 203.67) = 97.840% kept HB3 SER 67 - QD1 LEU 68 6.21 +/- 0.64 5.109% * 20.7291% (0.99 1.00 5.18 38.11) = 2.085% kept T HA LEU 68 - QD1 LEU 7 4.97 +/- 0.62 18.275% * 0.1164% (0.14 10.00 0.02 0.02) = 0.042% T HA LEU 68 - QD1 LEU 50 5.58 +/- 0.73 9.679% * 0.1659% (0.21 10.00 0.02 0.02) = 0.032% T HA VAL 39 - QD1 LEU 68 13.85 +/- 0.50 0.031% * 0.7635% (0.95 10.00 0.02 0.02) = 0.000% T HB THR 41 - QD1 LEU 68 15.78 +/- 0.68 0.015% * 0.7238% (0.90 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 LEU 68 10.21 +/- 0.96 0.223% * 0.0362% (0.45 1.00 0.02 0.02) = 0.000% QB SER 95 - QD1 LEU 68 15.73 +/- 5.39 0.108% * 0.0724% (0.90 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QD1 LEU 7 8.76 +/- 0.54 0.490% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QD1 LEU 50 9.89 +/- 0.64 0.257% * 0.0174% (0.22 1.00 0.02 0.02) = 0.000% T HA VAL 38 - QD1 LEU 7 11.89 +/- 1.04 0.088% * 0.0462% (0.06 10.00 0.02 0.02) = 0.000% T HA VAL 39 - QD1 LEU 50 16.38 +/- 1.10 0.012% * 0.1659% (0.21 10.00 0.02 0.02) = 0.000% T HB3 SER 45 - QD1 LEU 50 16.67 +/- 0.54 0.010% * 0.1659% (0.21 10.00 0.02 0.02) = 0.000% HA VAL 38 - QD1 LEU 68 12.61 +/- 0.57 0.055% * 0.0303% (0.38 1.00 0.02 0.02) = 0.000% T HB3 SER 45 - QD1 LEU 7 15.91 +/- 0.82 0.014% * 0.1164% (0.14 10.00 0.02 0.02) = 0.000% T HB THR 41 - QD1 LEU 50 18.10 +/- 1.32 0.007% * 0.1573% (0.19 10.00 0.02 0.02) = 0.000% HB3 SER 45 - QD1 LEU 68 16.12 +/- 0.70 0.013% * 0.0763% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 LEU 7 10.91 +/- 1.04 0.155% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% T HA VAL 38 - QD1 LEU 50 16.77 +/- 1.06 0.010% * 0.0658% (0.08 10.00 0.02 0.02) = 0.000% HA VAL 39 - QD1 LEU 7 12.72 +/- 0.97 0.058% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% QB SER 95 - QD1 LEU 50 16.49 +/- 4.51 0.040% * 0.0157% (0.19 1.00 0.02 0.02) = 0.000% QB SER 95 - QD1 LEU 7 15.92 +/- 4.56 0.054% * 0.0110% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 68 14.95 +/- 1.00 0.020% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% HB THR 41 - QD1 LEU 7 15.06 +/- 1.21 0.022% * 0.0110% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 LEU 50 14.34 +/- 0.98 0.027% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 50 37.64 +/- 9.96 0.011% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 7 12.32 +/- 1.10 0.068% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 50 13.93 +/- 1.30 0.032% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 68 35.41 +/- 8.25 0.001% * 0.0807% (1.00 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 7 35.94 +/- 8.85 0.001% * 0.0123% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.01 A, kept. Peak 604 (2.19, 0.85, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.923, support = 5.66, residual support = 188.6: O T HG LEU 68 - QD1 LEU 68 2.12 +/- 0.02 50.839% * 34.0708% (0.95 10.0 10.00 5.84 203.67) = 61.803% kept O T HB2 LEU 68 - QD1 LEU 68 2.43 +/- 0.28 25.644% * 31.2423% (0.87 10.0 10.00 5.98 203.67) = 28.586% kept T HB2 MET 26 - QD1 LEU 68 3.20 +/- 0.57 7.883% * 34.0708% (0.95 1.0 10.00 3.55 46.91) = 9.584% kept T HG LEU 68 - QD1 LEU 7 3.57 +/- 0.94 9.264% * 0.0519% (0.14 1.0 10.00 0.02 0.02) = 0.017% T HB2 LEU 68 - QD1 LEU 7 3.48 +/- 0.58 5.608% * 0.0476% (0.13 1.0 10.00 0.02 0.02) = 0.010% T HB2 LEU 68 - QD1 LEU 50 5.96 +/- 0.82 0.150% * 0.0679% (0.19 1.0 10.00 0.02 0.02) = 0.000% T HG LEU 68 - QD1 LEU 50 6.63 +/- 1.21 0.107% * 0.0740% (0.21 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 68 5.54 +/- 0.36 0.173% * 0.0123% (0.34 1.0 1.00 0.02 0.10) = 0.000% HG2 GLU- 3 - QD1 LEU 68 7.30 +/- 1.01 0.044% * 0.0353% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - QD1 LEU 7 6.21 +/- 0.80 0.104% * 0.0052% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HB2 MET 26 - QD1 LEU 50 10.68 +/- 0.80 0.003% * 0.0740% (0.21 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 7 8.11 +/- 1.15 0.029% * 0.0048% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 68 10.51 +/- 0.83 0.004% * 0.0312% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 68 8.81 +/- 0.62 0.011% * 0.0056% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 7 8.97 +/- 0.74 0.010% * 0.0054% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 50 7.63 +/- 1.03 0.035% * 0.0014% (0.04 1.0 1.00 0.02 71.73) = 0.000% HG2 PRO 23 - QD1 LEU 7 7.75 +/- 0.39 0.022% * 0.0019% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 50 7.46 +/- 0.50 0.030% * 0.0012% (0.03 1.0 1.00 0.02 2.43) = 0.000% HG3 GLU- 36 - QD1 LEU 68 12.93 +/- 0.96 0.001% * 0.0275% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 68 11.51 +/- 0.70 0.002% * 0.0111% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 50 12.12 +/- 1.94 0.003% * 0.0068% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 7 8.31 +/- 0.95 0.019% * 0.0008% (0.02 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 68 17.73 +/- 4.20 0.001% * 0.0247% (0.69 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 50 11.97 +/- 1.01 0.002% * 0.0077% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 68 12.09 +/- 0.83 0.002% * 0.0063% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 68 17.37 +/- 2.25 0.000% * 0.0341% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 68 20.22 +/- 5.18 0.000% * 0.0275% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 50 15.61 +/- 2.83 0.001% * 0.0074% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 7 13.16 +/- 0.95 0.001% * 0.0042% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 7 10.42 +/- 0.99 0.004% * 0.0010% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 7 11.75 +/- 0.87 0.002% * 0.0017% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 50 13.08 +/- 0.70 0.001% * 0.0027% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 7 16.31 +/- 2.46 0.000% * 0.0052% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 7 18.14 +/- 4.20 0.000% * 0.0038% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 7 20.73 +/- 5.64 0.000% * 0.0042% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 50 22.23 +/- 5.55 0.000% * 0.0060% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 50 17.20 +/- 1.01 0.000% * 0.0060% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 50 15.30 +/- 0.86 0.000% * 0.0024% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 50 19.42 +/- 3.79 0.000% * 0.0054% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.12, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 5.92, residual support = 203.7: O T HB3 LEU 68 - HG LEU 68 2.70 +/- 0.30 99.548% * 99.3489% (0.55 10.0 10.00 5.92 203.67) = 100.000% kept QG2 THR 2 - HG LEU 68 10.20 +/- 1.79 0.151% * 0.1086% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG LEU 68 10.05 +/- 0.92 0.056% * 0.1105% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG LEU 68 9.08 +/- 1.53 0.168% * 0.0247% (0.14 1.0 1.00 0.02 0.19) = 0.000% HG3 ARG+ 78 - HG LEU 68 11.61 +/- 1.50 0.025% * 0.0993% (0.55 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 68 12.17 +/- 1.58 0.019% * 0.0972% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG LEU 68 12.01 +/- 1.19 0.017% * 0.0583% (0.32 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HG LEU 68 12.70 +/- 1.37 0.013% * 0.0455% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 68 15.58 +/- 1.18 0.004% * 0.1069% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 606 (0.86, 2.19, 26.01 ppm): 13 chemical-shift based assignments, quality = 0.604, support = 5.83, residual support = 203.5: O T QD1 LEU 68 - HG LEU 68 2.12 +/- 0.02 86.588% * 97.8995% (0.60 10.0 10.00 5.84 203.67) = 99.903% kept T QD1 LEU 7 - HG LEU 68 3.57 +/- 0.94 12.644% * 0.6390% (0.39 1.0 10.00 0.02 0.02) = 0.095% T QD1 LEU 50 - HG LEU 68 6.63 +/- 1.21 0.167% * 0.8568% (0.53 1.0 10.00 0.02 0.02) = 0.002% QG2 ILE 79 - HG LEU 68 6.03 +/- 1.18 0.315% * 0.0406% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG LEU 68 6.07 +/- 0.51 0.182% * 0.0275% (0.17 1.0 1.00 0.02 41.96) = 0.000% QD1 ILE 9 - HG LEU 68 7.98 +/- 1.19 0.049% * 0.0825% (0.51 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HG LEU 68 9.77 +/- 2.16 0.046% * 0.0717% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 68 12.17 +/- 1.58 0.003% * 0.0741% (0.46 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 68 13.34 +/- 1.33 0.002% * 0.0988% (0.61 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 68 14.29 +/- 1.09 0.001% * 0.0678% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 68 14.35 +/- 1.32 0.001% * 0.0443% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 68 15.78 +/- 1.36 0.001% * 0.0755% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 68 48.29 +/- 9.33 0.000% * 0.0220% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.60, 2.19, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 5.76, residual support = 203.7: O T QD2 LEU 68 - HG LEU 68 2.12 +/- 0.02 98.119% * 99.6959% (0.59 10.0 10.00 5.76 203.67) = 99.996% kept T QB ALA 24 - HG LEU 68 4.66 +/- 0.85 1.736% * 0.2044% (0.12 1.0 10.00 0.02 50.03) = 0.004% QD1 LEU 35 - HG LEU 68 6.77 +/- 1.07 0.145% * 0.0997% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 608 (1.12, 0.85, 26.01 ppm): 27 chemical-shift based assignments, quality = 0.897, support = 6.0, residual support = 203.6: O T HB3 LEU 68 - QD1 LEU 68 2.37 +/- 0.25 88.143% * 97.5259% (0.90 10.0 10.00 6.00 203.67) = 99.981% kept T HB3 LEU 68 - QD1 LEU 7 3.93 +/- 0.66 9.621% * 0.1487% (0.14 1.0 10.00 0.02 0.02) = 0.017% T HB3 LEU 68 - QD1 LEU 50 6.53 +/- 1.07 0.470% * 0.2120% (0.19 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 2 - QD1 LEU 68 7.70 +/- 1.21 0.267% * 0.1066% (0.98 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 10.22 +/- 0.96 0.016% * 0.9545% (0.88 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 LEU 68 7.12 +/- 0.55 0.136% * 0.1085% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 LEU 7 6.09 +/- 0.57 0.431% * 0.0165% (0.15 1.0 1.00 0.02 17.61) = 0.000% T QG2 THR 10 - QD1 LEU 7 8.96 +/- 0.53 0.033% * 0.1455% (0.13 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 11 - QD1 LEU 7 8.77 +/- 1.01 0.057% * 0.0681% (0.06 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 50 10.26 +/- 1.06 0.016% * 0.2074% (0.19 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD1 LEU 50 7.15 +/- 0.67 0.143% * 0.0212% (0.19 1.0 1.00 0.02 11.00) = 0.000% HG3 ARG+ 78 - QD1 LEU 7 6.83 +/- 0.42 0.190% * 0.0149% (0.14 1.0 1.00 0.02 8.19) = 0.000% HG3 ARG+ 78 - QD1 LEU 68 9.67 +/- 0.80 0.024% * 0.0975% (0.90 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD1 LEU 68 8.96 +/- 0.73 0.035% * 0.0572% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 68 8.01 +/- 0.89 0.077% * 0.0242% (0.22 1.0 1.00 0.02 0.19) = 0.000% HG3 LYS+ 20 - QD1 LEU 7 7.39 +/- 0.61 0.127% * 0.0087% (0.08 1.0 1.00 0.02 17.61) = 0.000% QG2 THR 2 - QD1 LEU 7 8.73 +/- 0.95 0.056% * 0.0162% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QD1 LEU 68 10.40 +/- 0.79 0.015% * 0.0447% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 68 12.67 +/- 0.77 0.004% * 0.1049% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QD1 LEU 50 11.64 +/- 1.33 0.014% * 0.0232% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QD1 LEU 50 10.44 +/- 1.65 0.024% * 0.0097% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 7 8.65 +/- 1.24 0.060% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 7 11.01 +/- 0.80 0.011% * 0.0160% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD1 LEU 50 12.06 +/- 0.78 0.005% * 0.0236% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 50 10.35 +/- 0.98 0.016% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 50 13.32 +/- 1.10 0.003% * 0.0228% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD1 LEU 50 12.80 +/- 0.97 0.004% * 0.0124% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 609 (0.60, 0.85, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 5.62, residual support = 203.6: O T QD2 LEU 68 - QD1 LEU 68 2.08 +/- 0.06 84.826% * 99.4680% (0.97 10.0 10.00 5.62 203.67) = 99.981% kept T QD2 LEU 68 - QD1 LEU 7 3.69 +/- 0.82 9.316% * 0.1516% (0.15 1.0 10.00 0.02 0.02) = 0.017% QB ALA 24 - QD1 LEU 68 3.60 +/- 0.46 3.803% * 0.0204% (0.20 1.0 1.00 0.02 50.03) = 0.001% T QD2 LEU 68 - QD1 LEU 50 5.89 +/- 0.94 0.234% * 0.2162% (0.21 1.0 10.00 0.02 0.02) = 0.001% QD1 LEU 35 - QD1 LEU 68 5.32 +/- 0.57 0.390% * 0.0995% (0.97 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 35 - QD1 LEU 7 4.81 +/- 0.80 0.938% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - QD1 LEU 7 5.18 +/- 0.43 0.405% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 35 - QD1 LEU 50 8.12 +/- 0.98 0.031% * 0.0216% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - QD1 LEU 50 7.19 +/- 0.59 0.057% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 614 (0.59, 0.59, 62.58 ppm): 1 diagonal assignment: * QD2 LEU 68 - QD2 LEU 68 (1.00) kept Peak 615 (0.85, 0.59, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.62, residual support = 203.5: O T QD1 LEU 68 - QD2 LEU 68 2.08 +/- 0.06 86.750% * 97.4810% (0.99 10.0 10.00 5.62 203.67) = 99.942% kept T QD1 LEU 7 - QD2 LEU 68 3.69 +/- 0.82 9.558% * 0.4787% (0.49 1.0 10.00 0.02 0.02) = 0.054% T QD1 LEU 50 - QD2 LEU 68 5.89 +/- 0.94 0.236% * 0.7142% (0.73 1.0 10.00 0.02 0.02) = 0.002% HG LEU 71 - QD2 LEU 68 4.11 +/- 0.49 2.293% * 0.0404% (0.41 1.0 1.00 0.02 41.96) = 0.001% QG2 ILE 79 - QD2 LEU 68 4.94 +/- 0.86 0.857% * 0.0557% (0.57 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - QD2 LEU 68 6.73 +/- 1.22 0.165% * 0.0930% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - QD2 LEU 68 8.03 +/- 1.83 0.114% * 0.0853% (0.87 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD2 LEU 68 9.83 +/- 1.22 0.012% * 0.7267% (0.74 1.0 10.00 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 68 10.77 +/- 1.16 0.006% * 0.0949% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD2 LEU 68 11.57 +/- 0.72 0.003% * 0.0822% (0.84 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QD2 LEU 68 11.33 +/- 0.75 0.004% * 0.0597% (0.61 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 68 12.45 +/- 0.94 0.002% * 0.0882% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 616 (1.12, 0.59, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.67, residual support = 203.7: O T HB3 LEU 68 - QD2 LEU 68 2.85 +/- 0.36 98.271% * 98.5375% (0.92 10.0 10.00 5.67 203.67) = 99.998% kept T QG2 THR 10 - QD2 LEU 68 9.83 +/- 1.22 0.131% * 0.9346% (0.88 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - QD2 LEU 68 8.57 +/- 0.88 0.237% * 0.1058% (0.99 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QD2 LEU 68 9.14 +/- 1.54 0.192% * 0.1058% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD2 LEU 68 6.50 +/- 0.74 0.952% * 0.0211% (0.20 1.0 1.00 0.02 0.19) = 0.000% HG3 ARG+ 78 - QD2 LEU 68 10.32 +/- 1.02 0.072% * 0.0985% (0.92 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD2 LEU 68 10.29 +/- 0.99 0.077% * 0.0520% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QD2 LEU 68 10.62 +/- 0.80 0.054% * 0.0401% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QD2 LEU 68 12.97 +/- 0.72 0.015% * 0.1046% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.19, 0.59, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.984, support = 5.72, residual support = 202.0: O T HG LEU 68 - QD2 LEU 68 2.12 +/- 0.02 76.807% * 45.9854% (0.98 10.0 10.00 5.76 203.67) = 81.507% kept O T HB2 LEU 68 - QD2 LEU 68 2.87 +/- 0.35 16.076% * 46.9143% (1.00 10.0 10.00 5.70 203.67) = 17.404% kept HB2 MET 26 - QD2 LEU 68 3.70 +/- 0.80 6.939% * 6.7992% (0.98 1.0 1.00 2.96 46.91) = 1.089% kept HB ILE 48 - QD2 LEU 68 7.11 +/- 0.92 0.071% * 0.0176% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - QD2 LEU 68 8.75 +/- 1.19 0.023% * 0.0444% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - QD2 LEU 68 6.98 +/- 0.71 0.072% * 0.0063% (0.14 1.0 1.00 0.02 0.10) = 0.000% HG3 GLU- 19 - QD2 LEU 68 12.11 +/- 1.09 0.003% * 0.0469% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QD2 LEU 68 10.99 +/- 0.52 0.004% * 0.0285% (0.61 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD2 LEU 68 17.08 +/- 4.06 0.002% * 0.0444% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QD2 LEU 68 12.67 +/- 0.82 0.002% * 0.0210% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD2 LEU 68 16.28 +/- 2.34 0.001% * 0.0460% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD2 LEU 68 19.82 +/- 4.64 0.000% * 0.0460% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 618 (3.88, 0.59, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 5.61, residual support = 203.1: T HA LEU 68 - QD2 LEU 68 2.24 +/- 0.33 98.826% * 78.8392% (0.98 10.00 5.63 203.67) = 99.705% kept HB3 SER 67 - QD2 LEU 68 5.14 +/- 0.50 1.114% * 20.7065% (1.00 1.00 5.15 38.11) = 0.295% QB SER 95 - QD2 LEU 68 14.64 +/- 5.89 0.026% * 0.0672% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 68 9.47 +/- 0.77 0.024% * 0.0423% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 39 - QD2 LEU 68 14.06 +/- 0.78 0.002% * 0.0721% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 38 - QD2 LEU 68 13.22 +/- 0.66 0.003% * 0.0361% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 45 - QD2 LEU 68 14.72 +/- 0.77 0.001% * 0.0788% (0.98 1.00 0.02 0.02) = 0.000% HB THR 41 - QD2 LEU 68 15.48 +/- 0.62 0.001% * 0.0672% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 68 15.55 +/- 1.57 0.001% * 0.0109% (0.14 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QD2 LEU 68 35.41 +/- 7.61 0.000% * 0.0797% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.01 A, kept. Peak 620 (1.13, 1.13, 39.93 ppm): 1 diagonal assignment: * HB3 LEU 68 - HB3 LEU 68 (0.93) kept Peak 621 (2.19, 2.19, 39.93 ppm): 1 diagonal assignment: * HB2 LEU 68 - HB2 LEU 68 (0.93) kept Peak 622 (2.19, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.931, support = 5.97, residual support = 203.7: O T HB2 LEU 68 - HB3 LEU 68 1.75 +/- 0.00 91.248% * 49.9464% (0.93 10.0 10.00 5.98 203.67) = 91.454% kept O T HG LEU 68 - HB3 LEU 68 2.70 +/- 0.30 8.584% * 49.6146% (0.93 10.0 10.00 5.92 203.67) = 8.546% kept HB2 MET 26 - HB3 LEU 68 5.68 +/- 0.89 0.140% * 0.0496% (0.93 1.0 1.00 0.02 46.91) = 0.000% T HG2 PRO 23 - HB3 LEU 68 8.33 +/- 0.90 0.010% * 0.0772% (0.14 1.0 10.00 0.02 0.10) = 0.000% HG2 GLU- 3 - HB3 LEU 68 8.21 +/- 1.58 0.016% * 0.0483% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HB3 LEU 68 10.77 +/- 0.72 0.002% * 0.0171% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 LEU 68 14.19 +/- 1.19 0.000% * 0.0499% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HB3 LEU 68 15.98 +/- 0.77 0.000% * 0.0283% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HB3 LEU 68 22.44 +/- 5.15 0.000% * 0.0462% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 LEU 68 17.85 +/- 0.95 0.000% * 0.0244% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HB3 LEU 68 21.58 +/- 2.69 0.000% * 0.0496% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HB3 LEU 68 25.50 +/- 6.32 0.000% * 0.0483% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 623 (0.86, 2.19, 39.93 ppm): 13 chemical-shift based assignments, quality = 0.914, support = 5.97, residual support = 203.3: O T QD1 LEU 68 - HB2 LEU 68 2.43 +/- 0.28 80.889% * 97.8308% (0.92 10.0 10.00 5.98 203.67) = 99.838% kept T QD1 LEU 7 - HB2 LEU 68 3.48 +/- 0.58 17.824% * 0.6856% (0.64 1.0 10.00 0.02 0.02) = 0.154% T QD1 LEU 50 - HB2 LEU 68 5.96 +/- 0.82 0.635% * 0.8951% (0.84 1.0 10.00 0.02 0.02) = 0.007% QG2 ILE 79 - HB2 LEU 68 6.81 +/- 0.66 0.233% * 0.0375% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LEU 68 6.25 +/- 0.33 0.318% * 0.0249% (0.23 1.0 1.00 0.02 41.96) = 0.000% QD1 ILE 9 - HB2 LEU 68 8.75 +/- 1.12 0.057% * 0.0799% (0.75 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 68 10.81 +/- 1.93 0.033% * 0.0686% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 68 13.17 +/- 1.15 0.005% * 0.0751% (0.70 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 68 14.63 +/- 1.30 0.002% * 0.0996% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 68 15.51 +/- 0.76 0.001% * 0.0646% (0.60 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 68 16.96 +/- 1.25 0.001% * 0.0725% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 68 15.47 +/- 0.90 0.002% * 0.0410% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 68 48.89 +/- 9.85 0.000% * 0.0249% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.60, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.839, support = 5.54, residual support = 190.3: O T QD2 LEU 68 - HB2 LEU 68 2.87 +/- 0.35 68.166% * 82.9145% (0.90 10.0 10.00 5.70 203.67) = 91.302% kept T QB ALA 24 - HB2 LEU 68 3.49 +/- 0.63 31.668% * 17.0026% (0.18 1.0 10.00 3.86 50.03) = 8.698% kept QD1 LEU 35 - HB2 LEU 68 7.98 +/- 0.70 0.166% * 0.0829% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.86, 1.13, 39.93 ppm): 13 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 203.5: O T QD1 LEU 68 - HB3 LEU 68 2.37 +/- 0.25 89.142% * 97.8308% (0.92 10.0 10.00 6.00 203.67) = 99.918% kept T QD1 LEU 7 - HB3 LEU 68 3.93 +/- 0.66 9.769% * 0.6856% (0.64 1.0 10.00 0.02 0.02) = 0.077% T QD1 LEU 50 - HB3 LEU 68 6.53 +/- 1.07 0.481% * 0.8951% (0.84 1.0 10.00 0.02 0.02) = 0.005% HG LEU 71 - HB3 LEU 68 6.29 +/- 0.40 0.353% * 0.0249% (0.23 1.0 1.00 0.02 41.96) = 0.000% QG2 ILE 79 - HB3 LEU 68 7.27 +/- 0.75 0.187% * 0.0375% (0.35 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB3 LEU 68 9.07 +/- 0.94 0.038% * 0.0799% (0.75 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 68 11.11 +/- 1.91 0.021% * 0.0686% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 68 13.56 +/- 1.11 0.003% * 0.0751% (0.70 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 68 14.63 +/- 1.32 0.002% * 0.0996% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 68 15.78 +/- 0.92 0.001% * 0.0646% (0.60 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 68 15.76 +/- 0.87 0.001% * 0.0410% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 68 17.22 +/- 0.99 0.001% * 0.0725% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 68 48.88 +/- 9.77 0.000% * 0.0249% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 626 (0.60, 1.13, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 5.71, residual support = 194.8: O T QD2 LEU 68 - HB3 LEU 68 2.85 +/- 0.36 51.545% * 93.7692% (0.90 10.0 10.00 5.67 203.67) = 94.215% kept QB ALA 24 - HB3 LEU 68 3.13 +/- 0.96 48.353% * 6.1370% (0.18 1.0 1.00 6.38 50.03) = 5.784% kept QD1 LEU 35 - HB3 LEU 68 8.22 +/- 0.73 0.103% * 0.0938% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 627 (3.87, 1.13, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.837, support = 6.0, residual support = 203.7: O T HA LEU 68 - HB3 LEU 68 2.81 +/- 0.28 98.440% * 99.2467% (0.84 10.0 10.00 6.00 203.67) = 99.998% kept HB3 SER 67 - HB3 LEU 68 6.24 +/- 0.76 1.538% * 0.1068% (0.90 1.0 1.00 0.02 38.11) = 0.002% QB SER 95 - HB3 LEU 68 19.72 +/- 6.90 0.008% * 0.1047% (0.88 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 LEU 68 14.28 +/- 1.12 0.007% * 0.0415% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 68 18.91 +/- 0.96 0.001% * 0.1085% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LEU 68 20.57 +/- 0.58 0.001% * 0.0992% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB3 LEU 68 21.05 +/- 1.11 0.001% * 0.1047% (0.88 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB3 LEU 68 17.72 +/- 0.89 0.002% * 0.0342% (0.29 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 68 19.35 +/- 1.56 0.001% * 0.0246% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 68 43.74 +/-10.29 0.000% * 0.1097% (0.93 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 68 28.97 +/- 6.68 0.000% * 0.0194% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.88, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 5.98, residual support = 203.7: O T HA LEU 68 - HB2 LEU 68 2.61 +/- 0.26 99.230% * 99.3494% (0.93 10.0 10.00 5.98 203.67) = 99.999% kept HB3 SER 67 - HB2 LEU 68 6.70 +/- 0.75 0.757% * 0.1000% (0.93 1.0 1.00 0.02 38.11) = 0.001% QB SER 95 - HB2 LEU 68 19.56 +/- 6.72 0.005% * 0.0803% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 LEU 68 14.31 +/- 1.03 0.005% * 0.0567% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 68 18.62 +/- 0.85 0.001% * 0.0869% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB2 LEU 68 17.56 +/- 0.81 0.001% * 0.0488% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 68 20.35 +/- 0.85 0.000% * 0.0993% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 68 20.82 +/- 1.09 0.000% * 0.0803% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LEU 68 43.74 +/-10.38 0.000% * 0.0983% (0.92 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.34, 1.34, 40.57 ppm): 1 diagonal assignment: * HB3 LEU 28 - HB3 LEU 28 (0.82) kept Peak 630 (2.09, 2.09, 40.57 ppm): 1 diagonal assignment: * HB2 LEU 28 - HB2 LEU 28 (0.82) kept Peak 631 (3.96, 1.34, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.81, support = 5.98, residual support = 216.4: O T HA LEU 28 - HB3 LEU 28 2.47 +/- 0.14 99.995% * 99.8225% (0.81 10.0 10.00 5.98 216.38) = 100.000% kept HA GLU- 36 - HB3 LEU 28 14.19 +/- 0.67 0.003% * 0.0770% (0.62 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HB3 LEU 28 18.64 +/- 1.36 0.001% * 0.0806% (0.65 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HB3 LEU 28 18.00 +/- 1.82 0.001% * 0.0199% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.35, 2.09, 40.57 ppm): 12 chemical-shift based assignments, quality = 0.789, support = 5.03, residual support = 216.4: O HB3 LEU 28 - HB2 LEU 28 1.75 +/- 0.00 92.754% * 77.5043% (0.80 10.0 5.00 216.38) = 97.834% kept O HG LEU 28 - HB2 LEU 28 2.78 +/- 0.28 7.240% * 21.9844% (0.23 10.0 6.16 216.38) = 2.166% kept HG3 ARG+ 47 - HB2 LEU 28 11.84 +/- 1.34 0.001% * 0.0730% (0.75 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LEU 28 11.12 +/- 0.75 0.002% * 0.0543% (0.56 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 28 12.72 +/- 1.05 0.001% * 0.0574% (0.59 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 28 12.00 +/- 1.20 0.001% * 0.0225% (0.23 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 LEU 28 14.63 +/- 0.93 0.000% * 0.0775% (0.80 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 28 13.83 +/- 1.02 0.000% * 0.0503% (0.52 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 28 14.96 +/- 1.20 0.000% * 0.0270% (0.28 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 28 15.71 +/- 0.88 0.000% * 0.0220% (0.23 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 28 38.85 +/- 8.48 0.000% * 0.0730% (0.75 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 28 65.47 +/-11.65 0.000% * 0.0543% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.96, 2.09, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 216.4: O T HA LEU 28 - HB2 LEU 28 2.97 +/- 0.11 99.987% * 99.8805% (0.80 10.0 10.00 5.98 216.38) = 100.000% kept HA GLU- 36 - HB2 LEU 28 13.70 +/- 0.51 0.011% * 0.0577% (0.46 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HB2 LEU 28 18.06 +/- 1.05 0.002% * 0.0618% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 634 (0.79, 2.09, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 216.4: O T QD2 LEU 28 - HB2 LEU 28 2.80 +/- 0.36 98.879% * 99.8062% (0.80 10.0 10.00 5.98 216.38) = 100.000% kept QD2 LEU 61 - HB2 LEU 28 6.82 +/- 1.09 1.051% * 0.0347% (0.28 1.0 1.00 0.02 27.00) = 0.000% QD2 LEU 7 - HB2 LEU 28 10.98 +/- 1.13 0.046% * 0.1016% (0.82 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 28 12.00 +/- 1.20 0.024% * 0.0575% (0.46 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 635 (0.51, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 5.98, residual support = 216.4: O T QD1 LEU 28 - HB3 LEU 28 2.55 +/- 0.37 100.000% *100.0000% (0.82 10.0 10.00 5.98 216.38) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 636 (0.79, 1.34, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 216.4: O T QD2 LEU 28 - HB3 LEU 28 2.75 +/- 0.44 99.029% * 98.3973% (0.80 10.0 10.00 5.98 216.38) = 99.999% kept T QD2 LEU 7 - HB3 LEU 28 9.95 +/- 1.18 0.074% * 1.0016% (0.82 1.0 10.00 0.02 0.02) = 0.001% QD2 LEU 61 - HB3 LEU 28 6.85 +/- 1.19 0.878% * 0.0342% (0.28 1.0 1.00 0.02 27.00) = 0.000% T QG2 THR 10 - HB3 LEU 28 12.10 +/- 1.46 0.019% * 0.5668% (0.46 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 637 (0.51, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 5.98, residual support = 216.4: O T QD1 LEU 28 - HB2 LEU 28 2.28 +/- 0.16 100.000% *100.0000% (0.82 10.0 10.00 5.98 216.38) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 638 (3.96, 3.96, 58.05 ppm): 1 diagonal assignment: * HA LEU 28 - HA LEU 28 (0.81) kept Peak 639 (2.09, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.69, support = 5.78, residual support = 199.2: O T HB2 LEU 28 - HA LEU 28 2.97 +/- 0.11 41.022% * 93.5288% (0.73 10.0 10.00 5.98 216.38) = 91.274% kept HB2 LEU 31 - HA LEU 28 2.79 +/- 0.28 58.937% * 6.2235% (0.26 1.0 1.00 3.74 19.74) = 8.726% kept HB VAL 43 - HA LEU 28 10.22 +/- 1.65 0.034% * 0.0824% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA LEU 28 13.04 +/- 0.47 0.006% * 0.0333% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - HA LEU 28 19.88 +/- 1.36 0.001% * 0.1020% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 28 18.64 +/- 1.28 0.001% * 0.0300% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 640 (1.34, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.778, support = 5.98, residual support = 216.4: O HB3 LEU 28 - HA LEU 28 2.47 +/- 0.14 99.871% * 99.2877% (0.78 10.0 5.98 216.38) = 100.000% kept HB3 LEU 35 - HA LEU 28 9.12 +/- 0.55 0.046% * 0.1038% (0.81 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 28 10.19 +/- 1.06 0.027% * 0.0404% (0.32 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LEU 28 11.82 +/- 0.97 0.010% * 0.0993% (0.78 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 28 11.93 +/- 1.13 0.010% * 0.0652% (0.51 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 28 10.84 +/- 1.26 0.020% * 0.0328% (0.26 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 28 12.84 +/- 1.10 0.006% * 0.0627% (0.49 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 28 13.01 +/- 0.92 0.006% * 0.0652% (0.51 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 28 13.99 +/- 1.05 0.004% * 0.0739% (0.58 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 28 38.70 +/- 8.64 0.000% * 0.0652% (0.51 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 28 65.64 +/-11.53 0.000% * 0.1038% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.79, 3.96, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 6.0, residual support = 216.4: T QD2 LEU 28 - HA LEU 28 2.52 +/- 0.57 98.595% * 99.8062% (0.83 10.00 6.00 216.38) = 99.999% kept QD2 LEU 61 - HA LEU 28 7.43 +/- 1.30 1.247% * 0.0347% (0.29 1.00 0.02 27.00) = 0.000% QD2 LEU 7 - HA LEU 28 8.93 +/- 1.09 0.090% * 0.1016% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 28 10.84 +/- 1.26 0.068% * 0.0575% (0.48 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.07 A, kept. Peak 642 (0.51, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.843, support = 6.0, residual support = 216.4: T QD1 LEU 28 - HA LEU 28 3.74 +/- 0.19 100.000% *100.0000% (0.84 10.00 6.00 216.38) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.02 A, kept. Peak 643 (0.51, 0.51, 25.37 ppm): 1 diagonal assignment: * QD1 LEU 28 - QD1 LEU 28 (1.00) kept Peak 644 (0.80, 0.51, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.0, residual support = 216.4: O T QD2 LEU 28 - QD1 LEU 28 2.02 +/- 0.07 97.936% * 99.7957% (1.00 10.0 10.00 6.00 216.38) = 99.999% kept QD2 LEU 61 - QD1 LEU 28 4.41 +/- 0.91 2.025% * 0.0487% (0.49 1.0 1.00 0.02 27.00) = 0.001% QD2 LEU 7 - QD1 LEU 28 9.02 +/- 1.31 0.021% * 0.0980% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 28 9.65 +/- 1.67 0.018% * 0.0576% (0.58 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 645 (1.36, 0.51, 25.37 ppm): 11 chemical-shift based assignments, quality = 0.676, support = 6.07, residual support = 216.4: O HG LEU 28 - QD1 LEU 28 2.10 +/- 0.02 72.077% * 51.2966% (0.69 10.0 6.10 216.38) = 73.318% kept O HB3 LEU 28 - QD1 LEU 28 2.55 +/- 0.37 27.852% * 48.3094% (0.65 10.0 5.98 216.38) = 26.682% kept HG3 ARG+ 47 - QD1 LEU 28 8.58 +/- 1.40 0.025% * 0.0706% (0.95 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - QD1 LEU 28 10.45 +/- 1.28 0.006% * 0.0745% (1.00 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 28 9.65 +/- 1.67 0.021% * 0.0195% (0.26 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 28 10.23 +/- 1.41 0.007% * 0.0522% (0.70 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - QD1 LEU 28 9.71 +/- 0.97 0.010% * 0.0208% (0.28 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD1 LEU 28 12.80 +/- 1.10 0.002% * 0.0483% (0.65 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 28 32.64 +/- 7.40 0.000% * 0.0706% (0.95 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD1 LEU 28 54.59 +/-10.04 0.000% * 0.0208% (0.28 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 28 52.22 +/- 9.84 0.000% * 0.0166% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.09, 0.51, 25.37 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 216.4: O T HB2 LEU 28 - QD1 LEU 28 2.28 +/- 0.16 99.563% * 99.7547% (0.97 10.0 10.00 5.98 216.38) = 100.000% kept HB2 LEU 31 - QD1 LEU 28 5.83 +/- 0.38 0.392% * 0.0205% (0.20 1.0 1.00 0.02 19.74) = 0.000% HB VAL 43 - QD1 LEU 28 9.76 +/- 1.78 0.030% * 0.0627% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - QD1 LEU 28 11.16 +/- 0.82 0.008% * 0.0205% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - QD1 LEU 28 15.53 +/- 1.56 0.002% * 0.1031% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - QD1 LEU 28 13.31 +/- 0.97 0.003% * 0.0205% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD1 LEU 28 14.29 +/- 1.77 0.002% * 0.0181% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 647 (3.96, 0.51, 25.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 216.4: T HA LEU 28 - QD1 LEU 28 3.74 +/- 0.19 99.809% * 99.8435% (1.00 10.00 6.00 216.38) = 100.000% kept HA GLU- 36 - QD1 LEU 28 11.92 +/- 1.27 0.110% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% QA GLY 87 - QD1 LEU 28 14.39 +/- 1.51 0.037% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% QA GLY 86 - QD1 LEU 28 14.07 +/- 1.54 0.043% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 648 (0.80, 0.80, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 28 - QD2 LEU 28 (1.00) kept Peak 649 (0.51, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.0, residual support = 216.4: O T QD1 LEU 28 - QD2 LEU 28 2.02 +/- 0.07 100.000% *100.0000% (0.99 10.0 10.00 6.00 216.38) = 100.000% kept Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 650 (2.09, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 216.4: O T HB2 LEU 28 - QD2 LEU 28 2.80 +/- 0.36 85.900% * 99.7547% (0.97 10.0 10.00 5.98 216.38) = 99.997% kept HB2 LEU 31 - QD2 LEU 28 4.19 +/- 0.72 13.731% * 0.0205% (0.20 1.0 1.00 0.02 19.74) = 0.003% HB VAL 43 - QD2 LEU 28 8.47 +/- 1.94 0.262% * 0.0627% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - QD2 LEU 28 9.54 +/- 0.71 0.073% * 0.0205% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - QD2 LEU 28 15.44 +/- 1.47 0.004% * 0.1031% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - QD2 LEU 28 11.63 +/- 0.93 0.021% * 0.0205% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD2 LEU 28 14.28 +/- 1.68 0.008% * 0.0181% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.95, 0.80, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 6.0, residual support = 216.4: T HA LEU 28 - QD2 LEU 28 2.52 +/- 0.57 99.946% * 99.7846% (0.95 10.00 6.00 216.38) = 100.000% kept HA GLU- 36 - QD2 LEU 28 10.53 +/- 1.02 0.035% * 0.0915% (0.87 1.00 0.02 0.02) = 0.000% QA GLY 87 - QD2 LEU 28 13.98 +/- 1.75 0.008% * 0.0946% (0.90 1.00 0.02 0.02) = 0.000% QA GLY 86 - QD2 LEU 28 13.45 +/- 1.71 0.011% * 0.0293% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.09 A, kept. Peak 652 (1.34, 0.80, 24.07 ppm): 12 chemical-shift based assignments, quality = 0.682, support = 6.03, residual support = 216.4: O HB3 LEU 28 - QD2 LEU 28 2.75 +/- 0.44 21.950% * 84.5899% (1.00 10.0 5.98 216.38) = 61.617% kept O HG LEU 28 - QD2 LEU 28 2.11 +/- 0.01 77.901% * 14.8472% (0.18 10.0 6.10 216.38) = 38.383% kept HG3 ARG+ 47 - QD2 LEU 28 8.34 +/- 1.74 0.040% * 0.0679% (0.80 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - QD2 LEU 28 8.06 +/- 1.02 0.035% * 0.0708% (0.84 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - QD2 LEU 28 8.92 +/- 1.60 0.025% * 0.0480% (0.57 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 28 8.62 +/- 1.54 0.023% * 0.0249% (0.29 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 28 9.90 +/- 1.44 0.010% * 0.0519% (0.61 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD2 LEU 28 10.96 +/- 1.32 0.005% * 0.0846% (1.00 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD2 LEU 28 10.95 +/- 1.76 0.007% * 0.0413% (0.49 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD2 LEU 28 11.90 +/- 1.23 0.003% * 0.0349% (0.41 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - QD2 LEU 28 32.20 +/- 6.98 0.000% * 0.0679% (0.80 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 28 54.49 +/- 9.49 0.000% * 0.0708% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.37, 1.37, 27.31 ppm): 2 diagonal assignments: * HG LEU 28 - HG LEU 28 (1.00) kept HG3 ARG+ 47 - HG3 ARG+ 47 (0.14) kept Peak 654 (0.51, 1.37, 27.31 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 216.4: O T QD1 LEU 28 - HG LEU 28 2.10 +/- 0.02 99.967% * 99.7100% (1.00 10.0 10.00 6.10 216.38) = 100.000% kept T QD1 LEU 28 - HG3 ARG+ 47 8.58 +/- 1.40 0.033% * 0.2900% (0.29 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 655 (3.96, 1.37, 27.31 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 6.1, residual support = 216.4: O HA LEU 28 - HG LEU 28 2.97 +/- 0.51 99.714% * 99.4963% (1.00 10.0 1.00 6.10 216.38) = 100.000% kept T HA LEU 28 - HG3 ARG+ 47 11.93 +/- 1.13 0.038% * 0.2893% (0.29 1.0 10.00 0.02 0.02) = 0.000% QA GLY 87 - HG3 ARG+ 47 10.05 +/- 1.35 0.103% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 28 13.21 +/- 1.04 0.018% * 0.0724% (0.73 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG3 ARG+ 47 10.90 +/- 1.51 0.096% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 47 13.18 +/- 0.62 0.021% * 0.0211% (0.21 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HG LEU 28 17.23 +/- 1.50 0.004% * 0.0762% (0.76 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG LEU 28 16.65 +/- 1.71 0.006% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.66, 1.66, 26.66 ppm): 1 diagonal assignment: * HG LEU 7 - HG LEU 7 (1.00) kept Peak 657 (0.85, 0.85, 26.01 ppm): 3 diagonal assignments: * QD1 LEU 68 - QD1 LEU 68 (1.00) kept QD1 LEU 50 - QD1 LEU 50 (0.17) kept QD1 LEU 7 - QD1 LEU 7 (0.09) kept Peak 658 (0.87, 0.87, 26.34 ppm): 2 diagonal assignments: * QD1 LEU 7 - QD1 LEU 7 (1.00) kept QD1 LEU 68 - QD1 LEU 68 (0.09) kept Peak 659 (0.80, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.26, residual support = 190.9: O QD2 LEU 7 - QD1 LEU 7 2.03 +/- 0.08 94.997% * 99.1403% (0.98 10.0 1.00 6.26 190.86) = 99.999% kept QD2 LEU 7 - QD1 LEU 68 4.15 +/- 0.93 4.445% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 28 - QD1 LEU 7 6.74 +/- 1.35 0.207% * 0.1009% (1.00 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 7 8.96 +/- 0.53 0.014% * 0.5827% (0.58 1.0 10.00 0.02 0.02) = 0.000% QD2 LEU 28 - QD1 LEU 68 6.09 +/- 1.10 0.278% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - QD1 LEU 7 9.12 +/- 1.36 0.028% * 0.0492% (0.49 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 10.22 +/- 0.96 0.007% * 0.0888% (0.09 1.0 10.00 0.02 0.02) = 0.000% QD2 LEU 61 - QD1 LEU 68 9.36 +/- 1.52 0.024% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.66, 0.87, 26.34 ppm): 22 chemical-shift based assignments, quality = 0.976, support = 5.86, residual support = 190.9: O HG LEU 7 - QD1 LEU 7 2.11 +/- 0.02 52.199% * 51.2342% (1.00 10.0 5.48 190.86) = 55.226% kept O HB2 LEU 7 - QD1 LEU 7 2.17 +/- 0.08 44.736% * 48.4655% (0.95 10.0 6.32 190.86) = 44.773% kept HG LEU 7 - QD1 LEU 68 4.14 +/- 0.97 2.445% * 0.0078% (0.15 1.0 0.02 0.02) = 0.000% HB2 LEU 7 - QD1 LEU 68 4.79 +/- 0.70 0.521% * 0.0074% (0.14 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD1 LEU 7 8.67 +/- 0.81 0.013% * 0.0128% (0.25 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 7 18.61 +/- 4.74 0.002% * 0.0485% (0.95 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 7 8.65 +/- 1.09 0.015% * 0.0069% (0.14 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD1 LEU 68 7.37 +/- 0.86 0.039% * 0.0019% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD1 LEU 7 9.87 +/- 0.58 0.005% * 0.0101% (0.20 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 7 12.49 +/- 1.01 0.001% * 0.0211% (0.41 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD1 LEU 68 8.52 +/- 0.82 0.015% * 0.0015% (0.03 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - QD1 LEU 7 17.95 +/- 2.47 0.000% * 0.0290% (0.57 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 68 10.29 +/- 1.28 0.005% * 0.0011% (0.02 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 68 18.12 +/- 4.96 0.001% * 0.0074% (0.14 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 68 13.46 +/- 0.89 0.001% * 0.0032% (0.06 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - QD1 LEU 68 18.39 +/- 2.53 0.000% * 0.0044% (0.09 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - QD1 LEU 7 51.30 +/- 9.66 0.000% * 0.0508% (0.99 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - QD1 LEU 7 54.28 +/-10.12 0.000% * 0.0372% (0.73 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 7 57.12 +/-10.33 0.000% * 0.0311% (0.61 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - QD1 LEU 68 50.98 +/- 9.06 0.000% * 0.0077% (0.15 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - QD1 LEU 68 53.97 +/- 9.50 0.000% * 0.0057% (0.11 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 68 56.84 +/- 9.64 0.000% * 0.0047% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 661 (1.37, 0.87, 26.34 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 190.8: O T HB3 LEU 7 - QD1 LEU 7 2.87 +/- 0.28 90.884% * 97.7820% (0.92 10.0 10.00 5.98 190.86) = 99.981% kept T HB2 LYS+ 20 - QD1 LEU 7 5.64 +/- 0.62 2.645% * 0.3976% (0.38 1.0 10.00 0.02 17.61) = 0.012% T HB3 LEU 7 - QD1 LEU 68 5.57 +/- 0.82 2.496% * 0.1490% (0.14 1.0 10.00 0.02 0.02) = 0.004% T HB3 LYS+ 58 - QD1 LEU 7 8.65 +/- 1.09 0.157% * 0.7821% (0.74 1.0 10.00 0.02 0.02) = 0.001% T HB2 LYS+ 20 - QD1 LEU 68 7.07 +/- 0.86 0.651% * 0.0606% (0.06 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 7 8.96 +/- 0.53 0.110% * 0.2624% (0.25 1.0 10.00 0.02 0.02) = 0.000% HG LEU 28 - QD1 LEU 7 8.35 +/- 1.40 0.253% * 0.0978% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - QD1 LEU 7 6.58 +/- 0.53 0.873% * 0.0143% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 28 - QD1 LEU 68 7.45 +/- 1.12 0.518% * 0.0149% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 LEU 68 10.29 +/- 1.28 0.062% * 0.1192% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 28 - QD1 LEU 7 8.46 +/- 1.08 0.170% * 0.0398% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 28 - QD1 LEU 68 7.04 +/- 1.00 0.703% * 0.0061% (0.06 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 10.22 +/- 0.96 0.064% * 0.0400% (0.04 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD1 LEU 7 12.16 +/- 0.93 0.017% * 0.0769% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - QD1 LEU 68 7.46 +/- 0.75 0.386% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD1 LEU 68 13.25 +/- 0.67 0.011% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 7 33.43 +/- 8.63 0.000% * 0.0769% (0.73 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 68 32.92 +/- 8.33 0.000% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 7 53.86 +/-10.45 0.000% * 0.0475% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 68 53.56 +/- 9.84 0.000% * 0.0072% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.10 A, kept. Peak 662 (1.65, 0.79, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 6.25, residual support = 190.9: O HG LEU 7 - QD2 LEU 7 2.10 +/- 0.01 91.932% * 50.1420% (0.99 10.0 6.21 190.86) = 92.133% kept O HB2 LEU 7 - QD2 LEU 7 3.16 +/- 0.05 7.938% * 49.5880% (0.98 10.0 6.78 190.86) = 7.867% kept HB3 LYS+ 58 - QD2 LEU 7 7.15 +/- 1.25 0.111% * 0.0071% (0.14 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 7 19.61 +/- 5.33 0.010% * 0.0454% (0.90 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD2 LEU 7 11.20 +/- 0.75 0.004% * 0.0156% (0.31 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD2 LEU 7 12.96 +/- 0.84 0.002% * 0.0246% (0.49 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD2 LEU 7 12.36 +/- 0.54 0.002% * 0.0126% (0.25 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - QD2 LEU 7 18.63 +/- 2.50 0.000% * 0.0327% (0.65 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD2 LEU 7 14.58 +/- 1.69 0.001% * 0.0078% (0.15 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - QD2 LEU 7 52.22 +/-10.29 0.000% * 0.0488% (0.97 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - QD2 LEU 7 55.16 +/-10.77 0.000% * 0.0405% (0.80 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - QD2 LEU 7 58.00 +/-10.95 0.000% * 0.0348% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 663 (1.36, 0.79, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 6.34, residual support = 190.9: O HB3 LEU 7 - QD2 LEU 7 2.32 +/- 0.20 99.571% * 99.4407% (1.00 10.0 6.34 190.86) = 100.000% kept HB3 LYS+ 58 - QD2 LEU 7 7.15 +/- 1.25 0.203% * 0.0697% (0.70 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD2 LEU 7 7.31 +/- 0.47 0.126% * 0.0645% (0.65 1.0 0.02 17.61) = 0.000% HG LEU 28 - QD2 LEU 7 9.74 +/- 1.51 0.031% * 0.0685% (0.69 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - QD2 LEU 7 9.95 +/- 1.18 0.021% * 0.0645% (0.65 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 7 9.58 +/- 0.53 0.022% * 0.0261% (0.26 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - QD2 LEU 7 9.90 +/- 0.98 0.019% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD2 LEU 7 12.40 +/- 1.14 0.005% * 0.0943% (0.95 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - QD2 LEU 7 34.39 +/- 9.42 0.001% * 0.0943% (0.95 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - QD2 LEU 7 54.76 +/-11.07 0.000% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 7 57.17 +/-10.91 0.000% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 664 (5.15, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.79, residual support = 190.9: T HA LEU 7 - QD2 LEU 7 2.34 +/- 0.37 99.888% * 99.9307% (0.99 10.00 6.79 190.86) = 100.000% kept HA PHE 51 - QD2 LEU 7 8.10 +/- 0.62 0.112% * 0.0693% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 665 (1.26, 1.26, 26.34 ppm): 1 diagonal assignment: * HG LEU 50 - HG LEU 50 (1.00) kept Peak 666 (0.87, 1.26, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 5.35, residual support = 173.0: O T QD1 LEU 50 - HG LEU 50 2.10 +/- 0.02 99.776% * 98.5497% (0.98 10.0 10.00 5.35 173.04) = 100.000% kept T QD1 LEU 68 - HG LEU 50 8.33 +/- 0.91 0.036% * 0.6906% (0.69 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 7 - HG LEU 50 6.40 +/- 0.57 0.148% * 0.0985% (0.98 1.0 1.00 0.02 0.02) = 0.000% T QG2 ILE 9 - HG LEU 50 10.79 +/- 1.76 0.014% * 0.3103% (0.31 1.0 10.00 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 50 9.42 +/- 1.07 0.017% * 0.0413% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 50 11.35 +/- 1.24 0.006% * 0.0783% (0.78 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - HG LEU 50 13.88 +/- 0.89 0.001% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 50 17.20 +/- 1.23 0.000% * 0.0768% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 50 15.00 +/- 0.96 0.001% * 0.0280% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 50 15.49 +/- 0.72 0.001% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 50 49.70 +/-11.72 0.000% * 0.0610% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 667 (1.05, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 5.86, residual support = 173.0: O T HB3 LEU 50 - HG LEU 50 2.94 +/- 0.14 99.471% * 99.7444% (0.99 10.0 10.00 5.86 173.04) = 100.000% kept QD2 LEU 71 - HG LEU 50 8.16 +/- 1.15 0.378% * 0.0997% (0.99 1.0 1.00 0.02 0.02) = 0.000% QB ALA 81 - HG LEU 50 9.33 +/- 0.54 0.108% * 0.0570% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 50 11.35 +/- 1.24 0.044% * 0.0989% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 668 (1.84, 1.26, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 173.0: O T HB2 LEU 50 - HG LEU 50 2.61 +/- 0.21 80.956% * 99.5272% (1.00 10.0 10.00 5.99 173.04) = 99.994% kept HB2 LYS+ 58 - HG LEU 50 3.89 +/- 1.06 18.989% * 0.0248% (0.25 1.0 1.00 0.02 36.22) = 0.006% QB LYS+ 32 - HG LEU 50 11.40 +/- 1.06 0.016% * 0.0604% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HG LEU 50 12.76 +/- 1.76 0.013% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG LEU 35 - HG LEU 50 12.52 +/- 0.95 0.008% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG LEU 50 13.93 +/- 1.01 0.004% * 0.0976% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HG LEU 50 13.60 +/- 1.02 0.005% * 0.0604% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 35 - HG LEU 50 13.59 +/- 0.89 0.005% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 46 - HG LEU 50 14.79 +/- 0.66 0.003% * 0.0446% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 669 (5.22, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.36, residual support = 173.0: O T HA LEU 50 - HG LEU 50 2.76 +/- 0.22 99.954% * 99.9209% (0.98 10.0 10.00 5.36 173.04) = 100.000% kept HA ALA 81 - HG LEU 50 10.57 +/- 0.56 0.038% * 0.0536% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA TYR 22 - HG LEU 50 13.67 +/- 0.71 0.008% * 0.0254% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 670 (0.86, 0.86, 25.69 ppm): 2 diagonal assignments: * QD1 LEU 50 - QD1 LEU 50 (1.00) kept QD1 LEU 68 - QD1 LEU 68 (0.17) kept Peak 671 (1.26, 0.86, 25.69 ppm): 18 chemical-shift based assignments, quality = 0.836, support = 5.13, residual support = 156.7: O T HG LEU 50 - QD1 LEU 50 2.10 +/- 0.02 47.654% * 82.0573% (0.92 10.0 10.00 5.35 173.04) = 88.086% kept T HB3 LYS+ 58 - QD1 LEU 50 2.62 +/- 0.85 31.551% * 16.7533% (0.19 1.0 10.00 3.53 36.22) = 11.907% kept HG LEU 31 - QD1 LEU 68 3.49 +/- 1.17 10.312% * 0.0193% (0.22 1.0 1.00 0.02 0.25) = 0.004% HG13 ILE 79 - QD1 LEU 50 4.16 +/- 0.76 1.565% * 0.0365% (0.41 1.0 1.00 0.02 9.28) = 0.001% HB3 LEU 31 - QD1 LEU 68 3.67 +/- 1.39 8.547% * 0.0030% (0.03 1.0 1.00 0.02 0.25) = 0.001% T HG13 ILE 79 - QD1 LEU 68 5.67 +/- 0.90 0.282% * 0.0794% (0.09 1.0 10.00 0.02 0.02) = 0.001% T HG LEU 50 - QD1 LEU 68 8.33 +/- 0.91 0.018% * 0.1783% (0.20 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 50 10.26 +/- 1.06 0.006% * 0.4587% (0.52 1.0 10.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 50 7.90 +/- 0.81 0.020% * 0.0887% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - QD1 LEU 50 8.81 +/- 1.32 0.022% * 0.0645% (0.73 1.0 1.00 0.02 1.41) = 0.000% T QG2 THR 10 - QD1 LEU 68 10.22 +/- 0.96 0.005% * 0.0997% (0.11 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QD1 LEU 68 10.29 +/- 1.28 0.004% * 0.0364% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 LEU 50 9.30 +/- 0.80 0.007% * 0.0137% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - QD1 LEU 68 10.82 +/- 1.47 0.005% * 0.0140% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 50 20.28 +/- 4.59 0.001% * 0.0365% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 68 18.38 +/- 4.64 0.002% * 0.0079% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 50 45.69 +/- 9.53 0.000% * 0.0433% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 68 44.17 +/- 8.19 0.000% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.84, 0.86, 25.69 ppm): 18 chemical-shift based assignments, quality = 0.99, support = 5.5, residual support = 171.2: O T HB2 LEU 50 - QD1 LEU 50 2.47 +/- 0.33 40.904% * 97.2181% (1.00 10.0 10.00 5.56 173.04) = 98.673% kept HB2 LYS+ 58 - QD1 LEU 50 2.41 +/- 0.86 58.804% * 0.9091% (0.25 1.0 1.00 0.75 36.22) = 1.326% kept T HB2 LEU 50 - QD1 LEU 68 8.30 +/- 0.86 0.040% * 0.2113% (0.22 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 82 - QD1 LEU 50 12.40 +/- 0.81 0.003% * 0.5897% (0.61 1.0 10.00 0.02 0.02) = 0.000% QB LYS+ 32 - QD1 LEU 50 9.44 +/- 1.15 0.016% * 0.0590% (0.61 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 32 - QD1 LEU 68 7.46 +/- 1.15 0.072% * 0.0128% (0.13 1.0 1.00 0.02 0.19) = 0.000% T HB3 MET 46 - QD1 LEU 50 12.76 +/- 0.67 0.002% * 0.4359% (0.45 1.0 10.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD1 LEU 68 8.03 +/- 1.00 0.043% * 0.0207% (0.21 1.0 1.00 0.02 0.19) = 0.000% HG LEU 35 - QD1 LEU 68 7.17 +/- 0.68 0.063% * 0.0137% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD1 LEU 50 11.27 +/- 1.01 0.005% * 0.0953% (0.98 1.0 1.00 0.02 0.02) = 0.000% T HB3 MET 46 - QD1 LEU 68 11.74 +/- 0.71 0.004% * 0.0947% (0.10 1.0 10.00 0.02 0.02) = 0.000% HG LEU 35 - QD1 LEU 50 10.79 +/- 1.03 0.005% * 0.0629% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 35 - QD1 LEU 68 8.74 +/- 0.69 0.021% * 0.0137% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QD1 LEU 50 12.31 +/- 1.38 0.004% * 0.0550% (0.57 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 82 - QD1 LEU 68 14.34 +/- 0.99 0.001% * 0.1282% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 35 - QD1 LEU 50 11.81 +/- 1.02 0.003% * 0.0629% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - QD1 LEU 68 10.08 +/- 1.48 0.007% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QD1 LEU 68 13.56 +/- 1.29 0.002% * 0.0120% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 673 (1.05, 0.86, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.51, residual support = 173.0: O T HB3 LEU 50 - QD1 LEU 50 2.32 +/- 0.23 98.421% * 98.1952% (0.97 10.0 10.00 5.51 173.04) = 99.998% kept QD2 LEU 71 - QD1 LEU 50 5.53 +/- 0.84 1.058% * 0.0982% (0.97 1.0 1.00 0.02 0.02) = 0.001% T QD2 LEU 71 - QD1 LEU 68 6.46 +/- 0.40 0.266% * 0.2134% (0.21 1.0 10.00 0.02 41.96) = 0.001% T QG2 THR 10 - QD1 LEU 50 10.26 +/- 1.06 0.020% * 1.0017% (0.98 1.0 10.00 0.02 0.02) = 0.000% T HB3 LEU 50 - QD1 LEU 68 8.41 +/- 1.00 0.081% * 0.2134% (0.21 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 10 - QD1 LEU 68 10.22 +/- 0.96 0.018% * 0.2177% (0.21 1.0 10.00 0.02 0.02) = 0.000% QB ALA 81 - QD1 LEU 50 8.39 +/- 0.51 0.054% * 0.0495% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB ALA 81 - QD1 LEU 68 8.02 +/- 0.83 0.083% * 0.0108% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 674 (5.23, 0.86, 25.69 ppm): 6 chemical-shift based assignments, quality = 0.949, support = 4.95, residual support = 164.1: T HA LEU 50 - QD1 LEU 50 3.81 +/- 0.13 58.478% * 91.7543% (1.00 10.00 5.11 173.04) = 94.625% kept T HA TYR 22 - QD1 LEU 68 4.08 +/- 0.34 40.611% * 7.5007% (0.08 10.00 2.27 5.84) = 5.372% kept T HA LEU 50 - QD1 LEU 68 9.00 +/- 0.78 0.406% * 0.1994% (0.22 10.00 0.02 0.02) = 0.001% T HA TYR 22 - QD1 LEU 50 11.10 +/- 0.82 0.110% * 0.3451% (0.38 10.00 0.02 0.02) = 0.001% T HA ALA 81 - QD1 LEU 68 10.52 +/- 0.76 0.149% * 0.1373% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 81 - QD1 LEU 50 9.59 +/- 0.47 0.246% * 0.0632% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 675 (4.80, 4.80, 54.49 ppm): 2 diagonal assignments: * HA GLN 49 - HA GLN 49 (0.99) kept HA ASN 12 - HA ASN 12 (0.04) kept Peak 676 (1.60, 4.80, 54.49 ppm): 24 chemical-shift based assignments, quality = 0.951, support = 6.54, residual support = 180.8: O T HB3 GLN 49 - HA GLN 49 2.74 +/- 0.26 94.104% * 99.1622% (0.95 10.0 10.00 6.54 180.83) = 99.997% kept HG2 ARG+ 47 - HA GLN 49 5.62 +/- 1.33 3.682% * 0.0461% (0.44 1.0 1.00 0.02 3.61) = 0.002% HB2 LEU 57 - HA GLN 49 6.41 +/- 0.77 0.845% * 0.0623% (0.60 1.0 1.00 0.02 43.61) = 0.001% HB3 LYS+ 58 - HA GLN 49 6.51 +/- 0.69 0.780% * 0.0353% (0.34 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLN 49 11.29 +/- 1.82 0.132% * 0.1007% (0.97 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLN 49 7.48 +/- 0.66 0.287% * 0.0422% (0.41 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLN 49 - HA ASN 12 10.15 +/- 0.94 0.048% * 0.1962% (0.19 1.0 10.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLN 49 9.82 +/- 0.75 0.056% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA ASN 12 10.62 +/- 1.32 0.042% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLN 49 15.86 +/- 2.20 0.004% * 0.0256% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA GLN 49 20.31 +/- 0.64 0.001% * 0.0992% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA ASN 12 16.71 +/- 1.99 0.003% * 0.0196% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA GLN 49 17.21 +/- 0.99 0.002% * 0.0256% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASN 12 16.16 +/- 1.83 0.003% * 0.0123% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLN 49 17.35 +/- 0.99 0.002% * 0.0159% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASN 12 17.08 +/- 2.46 0.003% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASN 12 20.74 +/- 1.90 0.001% * 0.0199% (0.19 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA ASN 12 17.53 +/- 0.90 0.002% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASN 12 17.16 +/- 0.91 0.002% * 0.0070% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASN 12 18.11 +/- 2.07 0.002% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ASN 12 18.96 +/- 0.86 0.001% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASN 12 18.64 +/- 2.09 0.001% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA GLN 49 54.25 +/-11.95 0.000% * 0.0541% (0.52 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASN 12 51.00 +/-13.17 0.000% * 0.0107% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.04, 4.80, 54.49 ppm): 26 chemical-shift based assignments, quality = 0.928, support = 6.64, residual support = 180.0: O T HG3 GLN 49 - HA GLN 49 3.04 +/- 0.58 78.040% * 97.1366% (0.93 10.0 10.00 6.67 180.83) = 99.564% kept HG3 GLU- 60 - HA GLN 49 5.59 +/- 2.17 19.222% * 1.7245% (0.44 1.0 1.00 0.75 5.95) = 0.435% HB ILE 79 - HA GLN 49 7.48 +/- 0.38 0.401% * 0.0822% (0.79 1.0 1.00 0.02 4.69) = 0.000% T HG3 GLN 49 - HA ASN 12 10.59 +/- 1.47 0.116% * 0.1922% (0.18 1.0 10.00 0.02 0.02) = 0.000% HG3 MET 46 - HA ASN 12 8.49 +/- 2.23 1.677% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA GLN 49 9.54 +/- 0.96 0.155% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% T HB ILE 79 - HA ASN 12 12.92 +/- 0.89 0.017% * 0.1627% (0.16 1.0 10.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA GLN 49 9.96 +/- 0.99 0.109% * 0.0203% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA ASN 12 10.19 +/- 1.24 0.087% * 0.0188% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA GLN 49 13.25 +/- 0.75 0.013% * 0.0948% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLN 49 11.31 +/- 1.10 0.059% * 0.0180% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA ASN 12 17.89 +/- 4.95 0.034% * 0.0203% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA GLN 49 19.17 +/- 3.12 0.002% * 0.1027% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA GLN 49 21.19 +/- 4.01 0.002% * 0.1018% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLN 49 14.91 +/- 0.60 0.007% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLN 49 21.47 +/- 4.23 0.002% * 0.0822% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 49 15.31 +/- 0.87 0.006% * 0.0180% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ASN 12 20.28 +/- 5.28 0.005% * 0.0201% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA ASN 12 12.10 +/- 1.83 0.025% * 0.0036% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA ASN 12 20.30 +/- 6.11 0.005% * 0.0163% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ASN 12 15.35 +/- 3.08 0.006% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ASN 12 16.64 +/- 1.86 0.004% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASN 12 16.98 +/- 1.55 0.004% * 0.0036% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA GLN 49 57.83 +/-12.69 0.000% * 0.0891% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA ASN 12 18.86 +/- 1.75 0.002% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ASN 12 54.40 +/-13.96 0.000% * 0.0176% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 678 (2.22, 4.80, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.966, support = 6.68, residual support = 180.8: O T HG2 GLN 49 - HA GLN 49 2.99 +/- 0.56 97.898% * 99.4544% (0.97 10.0 10.00 6.68 180.83) = 99.999% kept T HG2 GLN 49 - HA ASN 12 10.62 +/- 1.66 0.158% * 0.1968% (0.19 1.0 10.00 0.02 0.02) = 0.000% HG2 MET 46 - HA ASN 12 7.96 +/- 1.82 1.639% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 46 - HA GLN 49 8.92 +/- 1.25 0.255% * 0.0737% (0.72 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HA GLN 49 17.11 +/- 3.99 0.008% * 0.0910% (0.88 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HA ASN 12 16.63 +/- 4.19 0.022% * 0.0180% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HA GLN 49 18.86 +/- 0.69 0.002% * 0.0847% (0.82 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLN 49 17.67 +/- 0.55 0.004% * 0.0417% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA ASN 12 14.46 +/- 1.98 0.013% * 0.0083% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HA ASN 12 23.61 +/- 1.51 0.001% * 0.0168% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.40, 4.40, 54.49 ppm): 1 diagonal assignment: * HA GLN 56 - HA GLN 56 (0.84) kept Peak 680 (2.31, 4.40, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.58, residual support = 234.1: O T HG2 GLN 56 - HA GLN 56 3.14 +/- 0.50 100.000% *100.0000% (0.83 10.0 10.00 7.58 234.10) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.92, 1.92, 28.93 ppm): 1 diagonal assignment: * HB3 GLN 56 - HB3 GLN 56 (0.92) kept Peak 682 (2.06, 2.06, 28.93 ppm): 1 diagonal assignment: * HB2 GLN 56 - HB2 GLN 56 (0.92) kept Peak 684 (2.07, 1.92, 28.93 ppm): 7 chemical-shift based assignments, quality = 0.803, support = 5.64, residual support = 234.1: O T HB2 GLN 56 - HB3 GLN 56 1.75 +/- 0.00 91.344% * 72.2602% (0.82 10.0 10.00 5.57 234.10) = 96.522% kept O T HG3 GLN 56 - HB3 GLN 56 2.65 +/- 0.22 8.652% * 27.4841% (0.31 10.0 10.00 7.44 234.10) = 3.478% kept HG3 GLN 49 - HB3 GLN 56 10.20 +/- 1.63 0.004% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 56 19.49 +/- 1.12 0.000% * 0.0744% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 GLN 56 21.92 +/- 1.46 0.000% * 0.0744% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - HB3 GLN 56 19.04 +/- 1.28 0.000% * 0.0201% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 56 23.59 +/- 1.18 0.000% * 0.0744% (0.85 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 685 (1.92, 2.06, 28.93 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 5.57, residual support = 234.1: O T HB3 GLN 56 - HB2 GLN 56 1.75 +/- 0.00 99.999% * 99.6067% (0.91 10.0 10.00 5.57 234.10) = 100.000% kept QB GLU- 94 - HB2 GLN 56 22.13 +/- 5.44 0.000% * 0.0970% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 56 14.81 +/- 1.71 0.000% * 0.0343% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLN 56 19.04 +/- 2.46 0.000% * 0.0901% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HB2 GLN 56 20.96 +/- 2.26 0.000% * 0.0650% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB2 GLN 56 24.34 +/- 0.94 0.000% * 0.0690% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HB2 GLN 56 22.42 +/- 1.58 0.000% * 0.0224% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HB2 GLN 56 30.44 +/- 7.04 0.000% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 686 (2.30, 2.06, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 5.93, residual support = 234.1: O HG2 GLN 56 - HB2 GLN 56 2.47 +/- 0.17 100.000% * 99.9860% (0.88 10.0 5.93 234.10) = 100.000% kept HG2 GLU- 19 - HB2 GLN 56 20.84 +/- 2.71 0.000% * 0.0140% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.30, 1.92, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 6.84, residual support = 234.1: O T HG2 GLN 56 - HB3 GLN 56 2.90 +/- 0.22 99.999% * 99.9860% (0.88 10.0 10.00 6.84 234.10) = 100.000% kept HG2 GLU- 19 - HB3 GLN 56 20.18 +/- 2.61 0.001% * 0.0140% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 688 (4.40, 1.92, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 7.08, residual support = 234.1: O T HA GLN 56 - HB3 GLN 56 2.95 +/- 0.18 97.008% * 99.4697% (0.91 10.0 10.00 7.08 234.10) = 99.999% kept HA LYS+ 58 - HB3 GLN 56 5.55 +/- 0.58 2.882% * 0.0250% (0.23 1.0 1.00 0.02 1.16) = 0.001% HA1 GLY 59 - HB3 GLN 56 9.59 +/- 0.66 0.098% * 0.0984% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB3 GLN 56 16.85 +/- 2.23 0.004% * 0.0729% (0.66 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 GLN 56 52.92 +/-14.93 0.004% * 0.0377% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HB3 GLN 56 38.20 +/- 9.16 0.002% * 0.0488% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HB3 GLN 56 46.64 +/-12.55 0.002% * 0.0450% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB3 GLN 56 24.42 +/- 0.94 0.000% * 0.0649% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HB3 GLN 56 60.24 +/-15.73 0.000% * 0.0609% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 GLN 56 26.90 +/- 0.91 0.000% * 0.0767% (0.70 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 689 (4.40, 2.06, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 6.12, residual support = 234.1: O T HA GLN 56 - HB2 GLN 56 2.44 +/- 0.16 99.382% * 99.4697% (0.91 10.0 10.00 6.12 234.10) = 100.000% kept HA LYS+ 58 - HB2 GLN 56 6.04 +/- 0.55 0.585% * 0.0250% (0.23 1.0 1.00 0.02 1.16) = 0.000% HA1 GLY 59 - HB2 GLN 56 9.73 +/- 0.52 0.030% * 0.0984% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB2 GLN 56 17.36 +/- 2.37 0.001% * 0.0729% (0.66 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 GLN 56 52.73 +/-14.81 0.001% * 0.0377% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HB2 GLN 56 38.02 +/- 8.85 0.000% * 0.0488% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HB2 GLN 56 46.52 +/-12.23 0.000% * 0.0450% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HB2 GLN 56 59.95 +/-15.80 0.000% * 0.0609% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB2 GLN 56 24.52 +/- 1.01 0.000% * 0.0649% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 GLN 56 26.59 +/- 0.90 0.000% * 0.0767% (0.70 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.09, 2.09, 34.43 ppm): 1 diagonal assignment: * HG3 GLN 56 - HG3 GLN 56 (0.92) kept Peak 692 (2.31, 2.31, 34.43 ppm): 1 diagonal assignment: * HG2 GLN 56 - HG2 GLN 56 (0.92) kept Peak 693 (2.09, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 7.4, residual support = 234.1: O T HG3 GLN 56 - HG2 GLN 56 1.75 +/- 0.00 100.000% * 99.7953% (0.92 10.0 10.00 7.40 234.10) = 100.000% kept HB2 LEU 28 - HG2 GLN 56 20.49 +/- 1.83 0.000% * 0.1005% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 GLN 56 23.16 +/- 1.82 0.000% * 0.0490% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 56 21.05 +/- 1.56 0.000% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HG2 GLN 56 25.88 +/- 1.61 0.000% * 0.0280% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 56 24.97 +/- 1.60 0.000% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.92, 2.31, 34.43 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.84, residual support = 234.1: O T HB3 GLN 56 - HG2 GLN 56 2.90 +/- 0.22 99.989% * 99.6375% (0.92 10.0 10.00 6.84 234.10) = 100.000% kept HB2 LEU 71 - HG2 GLN 56 16.02 +/- 2.18 0.006% * 0.0448% (0.41 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HG2 GLN 56 23.19 +/- 5.47 0.002% * 0.0896% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG2 GLN 56 20.35 +/- 2.61 0.001% * 0.0800% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HG2 GLN 56 21.57 +/- 2.52 0.001% * 0.0763% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG2 GLN 56 25.77 +/- 1.49 0.000% * 0.0565% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLN 56 23.21 +/- 1.99 0.001% * 0.0154% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.10 A, kept. Peak 695 (1.92, 2.09, 34.43 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 7.44, residual support = 234.1: O T HB3 GLN 56 - HG3 GLN 56 2.65 +/- 0.22 99.993% * 99.6375% (0.92 10.0 10.00 7.44 234.10) = 100.000% kept QB GLU- 94 - HG3 GLN 56 23.28 +/- 5.36 0.002% * 0.0896% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 GLN 56 15.73 +/- 1.96 0.003% * 0.0448% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HG3 GLN 56 20.82 +/- 2.64 0.001% * 0.0763% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 GLN 56 20.33 +/- 2.27 0.001% * 0.0800% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG3 GLN 56 25.63 +/- 1.25 0.000% * 0.0565% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 GLN 56 22.61 +/- 1.96 0.000% * 0.0154% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.03 A, kept. Peak 696 (2.31, 2.09, 34.43 ppm): 1 chemical-shift based assignment, quality = 0.907, support = 7.4, residual support = 234.1: O T HG2 GLN 56 - HG3 GLN 56 1.75 +/- 0.00 100.000% *100.0000% (0.91 10.0 10.00 7.40 234.10) = 100.000% kept Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 697 (4.40, 2.09, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 7.77, residual support = 234.1: O T HA GLN 56 - HG3 GLN 56 3.09 +/- 0.49 94.245% * 99.4697% (0.92 10.0 10.00 7.77 234.10) = 99.998% kept HA LYS+ 58 - HG3 GLN 56 7.01 +/- 1.26 5.646% * 0.0250% (0.23 1.0 1.00 0.02 1.16) = 0.002% HA1 GLY 59 - HG3 GLN 56 11.14 +/- 1.11 0.102% * 0.0984% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HG3 GLN 56 18.05 +/- 2.22 0.006% * 0.0729% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HG3 GLN 56 38.70 +/- 9.38 0.001% * 0.0488% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HG3 GLN 56 25.75 +/- 1.23 0.000% * 0.0649% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 GLN 56 53.21 +/-15.36 0.001% * 0.0377% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HG3 GLN 56 28.03 +/- 1.20 0.000% * 0.0767% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HG3 GLN 56 47.02 +/-12.95 0.000% * 0.0450% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HG3 GLN 56 60.52 +/-16.16 0.000% * 0.0609% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.02 A, kept. Peak 698 (4.40, 2.31, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 7.58, residual support = 234.1: O T HA GLN 56 - HG2 GLN 56 3.14 +/- 0.50 94.744% * 99.4697% (0.92 10.0 10.00 7.58 234.10) = 99.999% kept HA LYS+ 58 - HG2 GLN 56 7.20 +/- 1.42 5.146% * 0.0250% (0.23 1.0 1.00 0.02 1.16) = 0.001% HA1 GLY 59 - HG2 GLN 56 11.18 +/- 1.34 0.101% * 0.0984% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HG2 GLN 56 18.34 +/- 2.50 0.004% * 0.0729% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 GLN 56 53.25 +/-15.58 0.003% * 0.0377% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HG2 GLN 56 47.14 +/-12.92 0.001% * 0.0450% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HG2 GLN 56 38.82 +/- 9.25 0.001% * 0.0488% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HG2 GLN 56 25.93 +/- 1.48 0.000% * 0.0649% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HG2 GLN 56 60.50 +/-16.50 0.000% * 0.0609% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HG2 GLN 56 27.99 +/- 1.43 0.000% * 0.0767% (0.71 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 699 (4.83, 4.83, 54.49 ppm): 2 diagonal assignments: * HA ASN 12 - HA ASN 12 (0.99) kept HA GLN 49 - HA GLN 49 (0.04) kept Peak 700 (2.82, 4.83, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 4.53, residual support = 165.8: O T HB3 ASN 12 - HA ASN 12 2.71 +/- 0.27 99.970% * 99.8025% (0.99 10.0 10.00 4.53 165.81) = 100.000% kept T HB3 ASN 12 - HA GLN 49 11.44 +/- 1.52 0.030% * 0.1975% (0.20 1.0 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 701 (3.08, 4.83, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 4.52, residual support = 165.8: O T HB2 ASN 12 - HA ASN 12 2.57 +/- 0.25 99.045% * 98.9391% (0.99 10.0 10.00 4.52 165.81) = 99.999% kept T HD2 ARG+ 47 - HA GLN 49 7.26 +/- 1.04 0.471% * 0.1807% (0.18 1.0 10.00 0.02 3.61) = 0.001% HB2 PHE 91 - HA ASN 12 13.84 +/- 4.26 0.414% * 0.0936% (0.93 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA ASN 12 10.23 +/- 1.51 0.048% * 0.0913% (0.91 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASN 12 - HA GLN 49 12.09 +/- 1.72 0.014% * 0.1958% (0.20 1.0 10.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA GLN 49 15.47 +/- 3.81 0.007% * 0.0185% (0.18 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASN 12 19.99 +/- 2.15 0.001% * 0.0640% (0.64 1.0 1.00 0.02 0.02) = 0.000% T HB2 TYR 107 - HA ASN 12 38.10 +/-11.47 0.000% * 0.3375% (0.34 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA GLN 49 18.81 +/- 0.62 0.001% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HB2 TYR 107 - HA GLN 49 41.02 +/- 9.16 0.000% * 0.0668% (0.07 1.0 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 702 (2.82, 2.82, 38.31 ppm): 1 diagonal assignment: * HB3 ASN 12 - HB3 ASN 12 (0.89) kept Peak 706 (4.34, 4.34, 56.43 ppm): 3 diagonal assignments: * HA ASN 29 - HA ASN 29 (0.76) kept HA ASP- 75 - HA ASP- 75 (0.22) kept HA ASP- 55 - HA ASP- 55 (0.07) kept Peak 707 (2.61, 4.34, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.693, support = 3.77, residual support = 83.1: O T QB ASN 29 - HA ASN 29 2.29 +/- 0.12 47.640% * 74.5189% (0.78 10.0 10.00 3.85 91.04) = 83.601% kept O T HB3 ASP- 75 - HA ASP- 75 2.51 +/- 0.18 29.753% * 22.4588% (0.24 10.0 10.00 3.41 42.08) = 15.736% kept HB3 TYR 5 - HA ASP- 75 3.22 +/- 0.97 20.127% * 1.3976% (0.12 1.0 1.00 2.53 59.13) = 0.662% kept HB3 ASP- 6 - HA ASP- 75 4.60 +/- 0.58 1.045% * 0.0267% (0.28 1.0 1.00 0.02 14.14) = 0.001% HE3 LYS+ 32 - HA ASN 29 4.51 +/- 0.50 1.317% * 0.0207% (0.22 1.0 1.00 0.02 6.92) = 0.001% QE LYS+ 99 - HA ASP- 75 25.89 +/- 7.60 0.068% * 0.0268% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASN 29 15.99 +/- 7.80 0.029% * 0.0422% (0.44 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASN 29 19.45 +/- 6.52 0.002% * 0.0744% (0.78 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 75 - HA ASN 29 19.09 +/- 1.06 0.000% * 0.6224% (0.65 1.0 10.00 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 75 17.27 +/- 0.87 0.000% * 0.2689% (0.28 1.0 10.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 55 10.26 +/- 1.55 0.009% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASN 29 13.27 +/- 1.00 0.001% * 0.0254% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASN 29 14.82 +/- 1.10 0.001% * 0.0482% (0.51 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 75 - HA ASP- 55 17.13 +/- 1.41 0.000% * 0.1036% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASN 29 14.75 +/- 1.13 0.001% * 0.0306% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 75 13.76 +/- 0.50 0.001% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 75 28.91 +/- 8.51 0.002% * 0.0083% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASN 29 18.69 +/- 0.91 0.000% * 0.0739% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 75 13.67 +/- 0.63 0.001% * 0.0092% (0.10 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 55 28.25 +/- 7.33 0.001% * 0.0124% (0.13 1.0 1.00 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 55 21.78 +/- 1.06 0.000% * 0.1240% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 55 16.08 +/- 1.71 0.001% * 0.0123% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASN 29 22.66 +/- 5.72 0.000% * 0.0230% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 55 16.33 +/- 1.35 0.000% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 75 18.38 +/- 1.14 0.000% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 55 31.59 +/- 7.90 0.000% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 55 24.87 +/- 5.37 0.000% * 0.0070% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 26.07 +/- 4.25 0.000% * 0.0152% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 55 20.54 +/- 1.36 0.000% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 55 21.04 +/- 1.52 0.000% * 0.0034% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 708 (2.61, 2.61, 37.98 ppm): 1 diagonal assignment: * QB ASN 29 - QB ASN 29 (0.94) kept Peak 709 (4.34, 2.61, 37.98 ppm): 8 chemical-shift based assignments, quality = 0.942, support = 3.85, residual support = 91.0: O T HA ASN 29 - QB ASN 29 2.29 +/- 0.12 98.333% * 98.5087% (0.94 10.0 10.00 3.85 91.04) = 99.999% kept HA ALA 65 - QB ASN 29 5.74 +/- 1.42 1.082% * 0.0722% (0.69 1.0 1.00 0.02 36.80) = 0.001% HA SER 95 - QB ASN 29 14.71 +/- 8.82 0.513% * 0.0484% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB ASN 29 8.40 +/- 0.76 0.059% * 0.0994% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 67 - QB ASN 29 10.79 +/- 0.69 0.010% * 0.0446% (0.43 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 75 - QB ASN 29 17.27 +/- 0.87 0.001% * 0.6827% (0.65 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 69 - QB ASN 29 14.14 +/- 0.85 0.002% * 0.0985% (0.94 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 55 - QB ASN 29 21.78 +/- 1.06 0.000% * 0.4456% (0.43 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.69, 4.69, 53.52 ppm): 2 diagonal assignments: * HA ASN 88 - HA ASN 88 (0.79) kept HA ASP- 63 - HA ASP- 63 (0.11) kept Peak 711 (2.77, 2.77, 39.28 ppm): 1 diagonal assignment: * QB ASN 88 - QB ASN 88 (0.99) kept Peak 712 (4.68, 2.77, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.409, support = 4.0, residual support = 55.4: O HA ASN 88 - QB ASN 88 2.32 +/- 0.12 99.891% * 99.2387% (0.41 10.0 4.00 55.40) = 100.000% kept HA ARG+ 47 - QB ASN 88 8.10 +/- 1.31 0.100% * 0.0478% (0.20 1.0 0.02 0.02) = 0.000% HA MET 18 - QB ASN 88 16.75 +/- 3.40 0.003% * 0.2414% (0.99 1.0 0.02 0.02) = 0.000% HA LEU 61 - QB ASN 88 13.50 +/- 2.18 0.004% * 0.0906% (0.37 1.0 0.02 0.02) = 0.000% HA ASP- 63 - QB ASN 88 15.85 +/- 2.77 0.002% * 0.0745% (0.31 1.0 0.02 0.02) = 0.000% HA SER 27 - QB ASN 88 19.08 +/- 1.17 0.000% * 0.2165% (0.89 1.0 0.02 0.02) = 0.000% HA SER 67 - QB ASN 88 20.28 +/- 1.50 0.000% * 0.0906% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 713 (1.61, 1.61, 33.45 ppm): 2 diagonal assignments: * HB3 GLN 49 - HB3 GLN 49 (0.16) kept HB2 ARG+ 47 - HB2 ARG+ 47 (0.03) kept Peak 714 (2.26, 2.26, 33.45 ppm): 1 diagonal assignment: * HB2 GLN 49 - HB2 GLN 49 (0.43) kept Peak 716 (2.26, 1.61, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.26, support = 5.28, residual support = 180.8: O T HB2 GLN 49 - HB3 GLN 49 1.75 +/- 0.00 99.460% * 99.5347% (0.26 10.0 10.00 5.28 180.83) = 100.000% kept HB VAL 84 - HB2 ARG+ 47 4.86 +/- 1.01 0.370% * 0.0436% (0.11 1.0 1.00 0.02 36.16) = 0.000% HB2 GLN 49 - HB2 ARG+ 47 6.91 +/- 0.81 0.037% * 0.0439% (0.11 1.0 1.00 0.02 3.61) = 0.000% HG2 MET 46 - HB2 ARG+ 47 5.83 +/- 0.87 0.111% * 0.0110% (0.03 1.0 1.00 0.02 74.53) = 0.000% HG2 MET 46 - HB3 GLN 49 8.21 +/- 1.46 0.018% * 0.0249% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HB3 GLN 49 10.71 +/- 1.04 0.002% * 0.0989% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HB3 GLN 49 13.95 +/- 0.68 0.000% * 0.0963% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HB3 GLN 49 15.07 +/- 1.67 0.000% * 0.0724% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 ARG+ 47 16.29 +/- 1.07 0.000% * 0.0424% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 ARG+ 47 18.44 +/- 1.51 0.000% * 0.0319% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 717 (2.04, 1.61, 33.45 ppm): 24 chemical-shift based assignments, quality = 0.261, support = 7.09, residual support = 180.8: O T HG3 GLN 49 - HB3 GLN 49 2.78 +/- 0.22 84.176% * 99.1140% (0.26 10.0 10.00 7.09 180.83) = 99.995% kept HG3 GLN 49 - HB2 ARG+ 47 6.16 +/- 1.65 5.775% * 0.0437% (0.11 1.0 1.00 0.02 3.61) = 0.003% HG3 GLU- 60 - HB2 ARG+ 47 7.36 +/- 2.69 6.289% * 0.0122% (0.03 1.0 1.00 0.02 0.29) = 0.001% HG3 GLU- 60 - HB3 GLN 49 7.57 +/- 2.33 2.432% * 0.0276% (0.07 1.0 1.00 0.02 5.95) = 0.001% HB ILE 79 - HB3 GLN 49 7.81 +/- 0.64 0.199% * 0.0601% (0.16 1.0 1.00 0.02 4.69) = 0.000% HG3 MET 46 - HB2 ARG+ 47 6.05 +/- 0.54 0.877% * 0.0067% (0.02 1.0 1.00 0.02 74.53) = 0.000% HG3 MET 46 - HB3 GLN 49 8.98 +/- 1.21 0.115% * 0.0153% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 GLN 49 10.42 +/- 1.18 0.048% * 0.0338% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HB3 GLN 49 12.31 +/- 1.04 0.013% * 0.0757% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HB2 ARG+ 47 11.39 +/- 0.82 0.020% * 0.0265% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 49 12.62 +/- 1.21 0.012% * 0.0306% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HB2 ARG+ 47 13.78 +/- 1.43 0.008% * 0.0334% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HB2 ARG+ 47 16.77 +/- 3.68 0.004% * 0.0413% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ARG+ 47 12.84 +/- 1.60 0.012% * 0.0135% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 49 14.72 +/- 1.05 0.004% * 0.0306% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HB3 GLN 49 19.11 +/- 2.99 0.001% * 0.0938% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HB3 GLN 49 21.14 +/- 4.04 0.001% * 0.0889% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HB2 ARG+ 47 18.88 +/- 4.40 0.002% * 0.0392% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB2 ARG+ 47 14.50 +/- 0.85 0.005% * 0.0135% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLN 49 21.45 +/- 4.69 0.001% * 0.0601% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HB2 ARG+ 47 14.98 +/- 0.99 0.004% * 0.0149% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 ARG+ 47 19.66 +/- 4.46 0.001% * 0.0265% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLN 49 57.56 +/-13.39 0.000% * 0.0681% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB2 ARG+ 47 55.60 +/-11.57 0.000% * 0.0300% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.04, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.429, support = 5.35, residual support = 180.8: O HG3 GLN 49 - HB2 GLN 49 2.66 +/- 0.33 97.907% * 99.4282% (0.43 10.0 5.35 180.83) = 99.999% kept HG3 GLU- 60 - HB2 GLN 49 7.88 +/- 2.41 1.697% * 0.0248% (0.11 1.0 0.02 5.95) = 0.000% HB ILE 79 - HB2 GLN 49 7.59 +/- 0.67 0.232% * 0.0564% (0.24 1.0 0.02 4.69) = 0.000% HB2 GLN 56 - HB2 GLN 49 9.98 +/- 0.84 0.051% * 0.0374% (0.16 1.0 0.02 0.02) = 0.000% QB MET 18 - HB2 GLN 49 12.25 +/- 1.31 0.015% * 0.0724% (0.31 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HB2 GLN 49 9.47 +/- 1.13 0.079% * 0.0135% (0.06 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 GLN 49 12.75 +/- 1.14 0.010% * 0.0340% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 38 - HB2 GLN 49 14.84 +/- 1.41 0.005% * 0.0340% (0.15 1.0 0.02 0.02) = 0.000% QG MET 96 - HB2 GLN 49 19.36 +/- 3.17 0.001% * 0.0920% (0.40 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 GLN 49 21.66 +/- 4.91 0.002% * 0.0564% (0.24 1.0 0.02 0.02) = 0.000% HB VAL 97 - HB2 GLN 49 21.41 +/- 4.37 0.001% * 0.0864% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 114 - HB2 GLN 49 57.75 +/-13.32 0.000% * 0.0645% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 720 (1.60, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.415, support = 5.28, residual support = 180.8: O T HB3 GLN 49 - HB2 GLN 49 1.75 +/- 0.00 99.745% * 99.4628% (0.41 10.0 10.00 5.28 180.83) = 100.000% kept HG2 ARG+ 47 - HB2 GLN 49 6.37 +/- 1.46 0.163% * 0.0462% (0.19 1.0 1.00 0.02 3.61) = 0.000% HB2 LEU 57 - HB2 GLN 49 6.89 +/- 1.27 0.060% * 0.0625% (0.26 1.0 1.00 0.02 43.61) = 0.000% HB3 LYS+ 58 - HB2 GLN 49 7.49 +/- 0.63 0.019% * 0.0354% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 GLN 49 8.65 +/- 1.07 0.010% * 0.0424% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 GLN 49 13.56 +/- 1.79 0.001% * 0.1010% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB2 GLN 49 11.35 +/- 0.70 0.001% * 0.0287% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 GLN 49 20.21 +/- 1.24 0.000% * 0.0995% (0.41 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 GLN 49 16.90 +/- 2.14 0.000% * 0.0257% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 GLN 49 17.86 +/- 1.16 0.000% * 0.0257% (0.11 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 GLN 49 18.14 +/- 1.23 0.000% * 0.0159% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 GLN 49 54.15 +/-12.43 0.000% * 0.0542% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 721 (2.04, 2.04, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 49 - HG3 GLN 49 (1.00) kept Peak 722 (2.22, 2.22, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 49 - HG2 GLN 49 (1.00) kept Peak 723 (4.65, 4.65, 54.81 ppm): 3 diagonal assignments: * HA ARG+ 47 - HA ARG+ 47 (0.75) kept HA ASP- 15 - HA ASP- 15 (0.18) kept HA MET 18 - HA MET 18 (0.03) kept Peak 725 (1.35, 4.65, 54.81 ppm): 36 chemical-shift based assignments, quality = 0.738, support = 7.03, residual support = 206.5: O HG3 ARG+ 47 - HA ARG+ 47 3.48 +/- 0.37 83.593% * 95.1760% (0.74 10.0 7.05 207.09) = 99.718% kept QG2 THR 10 - HA ARG+ 47 6.57 +/- 1.15 6.543% * 3.3404% (0.21 1.0 2.52 6.61) = 0.274% QG2 THR 10 - HA MET 18 8.39 +/- 1.42 1.080% * 0.4818% (0.04 1.0 1.84 19.97) = 0.007% HB2 LYS+ 20 - HA MET 18 6.67 +/- 0.48 2.196% * 0.0170% (0.13 1.0 0.02 8.80) = 0.000% HG LEU 28 - HA ARG+ 47 8.41 +/- 1.41 0.795% * 0.0395% (0.31 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA ARG+ 47 10.03 +/- 1.46 0.303% * 0.0861% (0.67 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HA ARG+ 47 9.29 +/- 0.53 0.253% * 0.0505% (0.39 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 15 7.67 +/- 1.28 1.180% * 0.0101% (0.08 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA MET 18 6.06 +/- 0.52 3.476% * 0.0033% (0.03 1.0 0.02 8.80) = 0.000% HB3 LEU 7 - HA ARG+ 47 12.71 +/- 0.55 0.039% * 0.0833% (0.65 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HA MET 18 9.78 +/- 0.54 0.179% * 0.0165% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.94 +/- 0.80 0.034% * 0.0633% (0.49 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HA MET 18 10.18 +/- 1.10 0.182% * 0.0100% (0.08 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ARG+ 47 14.83 +/- 1.08 0.015% * 0.0861% (0.67 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA ASP- 15 15.66 +/- 1.99 0.014% * 0.0364% (0.28 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HA ASP- 15 14.17 +/- 1.17 0.022% * 0.0193% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ASP- 15 15.48 +/- 0.82 0.012% * 0.0329% (0.26 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ARG+ 47 14.72 +/- 0.76 0.015% * 0.0214% (0.17 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HA ASP- 15 16.46 +/- 1.21 0.008% * 0.0318% (0.25 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ARG+ 47 15.22 +/- 1.04 0.013% * 0.0168% (0.13 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA MET 18 17.08 +/- 1.17 0.007% * 0.0188% (0.15 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 15 14.59 +/- 0.70 0.016% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.27 +/- 0.92 0.006% * 0.0125% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 20.29 +/- 2.13 0.002% * 0.0242% (0.19 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA MET 18 19.08 +/- 0.85 0.003% * 0.0170% (0.13 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA MET 18 18.20 +/- 1.44 0.005% * 0.0078% (0.06 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA ASP- 15 23.24 +/- 1.51 0.001% * 0.0329% (0.26 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA ARG+ 47 38.39 +/- 7.92 0.000% * 0.0952% (0.74 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA ASP- 15 21.78 +/- 1.93 0.002% * 0.0151% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 15 39.17 +/-12.60 0.001% * 0.0364% (0.28 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA MET 18 18.35 +/- 1.21 0.004% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 15 21.79 +/- 2.27 0.002% * 0.0082% (0.06 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA MET 18 39.27 +/-11.21 0.000% * 0.0188% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA ARG+ 47 63.94 +/-13.14 0.000% * 0.0505% (0.39 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 15 63.90 +/-17.01 0.000% * 0.0193% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA MET 18 65.75 +/-14.49 0.000% * 0.0100% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 726 (1.50, 4.65, 54.81 ppm): 21 chemical-shift based assignments, quality = 0.745, support = 7.09, residual support = 207.1: O T HB3 ARG+ 47 - HA ARG+ 47 2.88 +/- 0.22 91.765% * 98.9536% (0.74 10.0 10.00 7.09 207.09) = 99.997% kept QD LYS+ 32 - HA ARG+ 47 5.78 +/- 1.31 4.229% * 0.0483% (0.36 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 9 - HA MET 18 5.49 +/- 1.09 3.812% * 0.0181% (0.14 1.0 1.00 0.02 37.98) = 0.001% T HB3 ARG+ 47 - HA ASP- 15 14.53 +/- 1.97 0.012% * 0.3781% (0.28 1.0 10.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA ARG+ 47 10.87 +/- 1.09 0.042% * 0.0983% (0.74 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 9 - HA ARG+ 47 13.36 +/- 1.55 0.014% * 0.0915% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.94 +/- 0.80 0.013% * 0.0888% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 9 - HA ASP- 15 12.85 +/- 0.89 0.013% * 0.0350% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA MET 18 10.80 +/- 0.49 0.037% * 0.0111% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA MET 18 11.04 +/- 0.96 0.039% * 0.0055% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA MET 18 15.59 +/- 0.81 0.004% * 0.0195% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA MET 18 16.27 +/- 1.39 0.004% * 0.0196% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA ASP- 15 18.44 +/- 0.92 0.002% * 0.0376% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - HA MET 18 15.15 +/- 0.93 0.005% * 0.0096% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ARG+ 47 20.15 +/- 0.72 0.001% * 0.0561% (0.42 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - HA ASP- 15 17.20 +/- 1.17 0.002% * 0.0184% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.27 +/- 0.92 0.002% * 0.0176% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 20.29 +/- 2.13 0.001% * 0.0339% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA ARG+ 47 18.99 +/- 0.86 0.001% * 0.0276% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ASP- 15 20.84 +/- 0.55 0.001% * 0.0215% (0.16 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA ASP- 15 20.00 +/- 1.14 0.001% * 0.0105% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.60, 4.65, 54.81 ppm): 39 chemical-shift based assignments, quality = 0.28, support = 7.09, residual support = 207.1: O T HG2 ARG+ 47 - HA ARG+ 47 2.56 +/- 0.49 99.159% * 96.2130% (0.28 10.0 10.00 7.09 207.09) = 99.998% kept HB3 GLN 49 - HA ARG+ 47 6.86 +/- 0.73 0.639% * 0.2366% (0.69 1.0 1.00 0.02 3.61) = 0.002% QD LYS+ 66 - HA ARG+ 47 12.68 +/- 1.88 0.042% * 0.2425% (0.71 1.0 1.00 0.02 0.02) = 0.000% T QD LYS+ 58 - HA ARG+ 47 12.97 +/- 0.73 0.009% * 0.8744% (0.25 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 57 - HA ARG+ 47 11.69 +/- 0.80 0.025% * 0.1349% (0.39 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ARG+ 47 11.32 +/- 2.15 0.023% * 0.0791% (0.23 1.0 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HA ASP- 15 16.27 +/- 1.92 0.004% * 0.3676% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.94 +/- 0.80 0.013% * 0.0856% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ARG+ 47 13.43 +/- 0.68 0.011% * 0.0874% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HA ASP- 15 14.42 +/- 2.10 0.007% * 0.0904% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA ARG+ 47 16.86 +/- 0.36 0.002% * 0.2541% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA MET 18 13.69 +/- 1.52 0.009% * 0.0503% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HA MET 18 14.39 +/- 1.32 0.006% * 0.0468% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ARG+ 47 14.89 +/- 1.08 0.005% * 0.0507% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ARG+ 47 14.93 +/- 0.96 0.004% * 0.0507% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA ASP- 15 17.72 +/- 1.84 0.002% * 0.0971% (0.28 1.0 1.00 0.02 0.02) = 0.000% T QD LYS+ 58 - HA ASP- 15 20.49 +/- 2.08 0.001% * 0.3341% (0.10 1.0 10.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ARG+ 47 15.31 +/- 0.92 0.004% * 0.0396% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA MET 18 15.69 +/- 1.04 0.004% * 0.0173% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA MET 18 14.02 +/- 1.39 0.007% * 0.0100% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASP- 15 19.88 +/- 4.49 0.001% * 0.0515% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA MET 18 15.06 +/- 1.16 0.006% * 0.0100% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA MET 18 14.01 +/- 0.96 0.007% * 0.0078% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA MET 18 17.18 +/- 1.11 0.002% * 0.0190% (0.06 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA MET 18 20.80 +/- 1.64 0.001% * 0.0480% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.27 +/- 0.92 0.002% * 0.0169% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA MET 18 17.80 +/- 0.95 0.001% * 0.0173% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASP- 15 24.69 +/- 2.11 0.000% * 0.0927% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 20.29 +/- 2.13 0.001% * 0.0327% (0.10 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA MET 18 18.15 +/- 1.51 0.001% * 0.0157% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HA MET 18 19.77 +/- 2.54 0.001% * 0.0267% (0.08 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 15 21.05 +/- 1.90 0.001% * 0.0302% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ASP- 15 21.92 +/- 1.66 0.000% * 0.0334% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASP- 15 20.18 +/- 1.08 0.001% * 0.0194% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASP- 15 21.02 +/- 1.37 0.001% * 0.0194% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ASP- 15 20.77 +/- 0.92 0.001% * 0.0151% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA ARG+ 47 52.01 +/-10.69 0.000% * 0.1149% (0.33 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASP- 15 52.15 +/-14.29 0.000% * 0.0439% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA MET 18 53.15 +/-12.19 0.000% * 0.0227% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.99, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.669, support = 6.84, residual support = 207.1: T HD3 ARG+ 47 - HA ARG+ 47 3.99 +/- 0.52 86.492% * 99.0632% (0.67 10.00 6.84 207.09) = 99.989% kept HE2 LYS+ 32 - HA ARG+ 47 6.72 +/- 0.91 5.778% * 0.1020% (0.69 1.00 0.02 0.02) = 0.007% HB3 PHE 91 - HA ARG+ 47 11.40 +/- 4.19 2.454% * 0.0670% (0.45 1.00 0.02 0.02) = 0.002% HB3 PHE 91 - HA ASP- 15 16.81 +/- 6.55 5.056% * 0.0256% (0.17 1.00 0.02 0.02) = 0.002% T HD3 ARG+ 47 - HA ASP- 15 16.67 +/- 2.86 0.042% * 0.3785% (0.26 10.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA ARG+ 47 16.10 +/- 0.43 0.025% * 0.1095% (0.74 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA MET 18 15.60 +/- 1.12 0.028% * 0.0202% (0.14 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 15 17.61 +/- 1.07 0.013% * 0.0390% (0.26 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA MET 18 20.90 +/- 5.22 0.039% * 0.0133% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA MET 18 17.17 +/- 1.08 0.019% * 0.0217% (0.15 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HA ASP- 15 27.10 +/- 9.28 0.016% * 0.0239% (0.16 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA MET 18 18.38 +/- 1.75 0.015% * 0.0196% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA ASP- 15 21.08 +/- 1.79 0.006% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HA ARG+ 47 24.23 +/- 4.36 0.003% * 0.0625% (0.42 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HA MET 18 26.78 +/- 8.11 0.013% * 0.0124% (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 729 (3.07, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.731, support = 5.74, residual support = 207.1: T HD2 ARG+ 47 - HA ARG+ 47 4.18 +/- 0.15 90.116% * 99.0538% (0.73 10.00 5.74 207.09) = 99.994% kept HB2 PHE 91 - HA ASP- 15 17.00 +/- 6.70 5.488% * 0.0373% (0.28 1.00 0.02 0.02) = 0.002% HB2 PHE 91 - HA ARG+ 47 11.65 +/- 4.14 2.092% * 0.0975% (0.72 1.00 0.02 0.02) = 0.002% HB2 ASN 12 - HA ARG+ 47 9.84 +/- 0.79 0.617% * 0.0844% (0.62 1.00 0.02 0.02) = 0.001% HB2 ASN 12 - HA ASP- 15 9.08 +/- 1.15 1.400% * 0.0323% (0.24 1.00 0.02 0.02) = 0.001% T HD2 ARG+ 47 - HA ASP- 15 16.06 +/- 2.45 0.053% * 0.3785% (0.28 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ARG+ 47 16.58 +/- 0.77 0.024% * 0.0956% (0.71 1.00 0.02 0.02) = 0.000% HB2 ASN 12 - HA MET 18 13.48 +/- 1.25 0.119% * 0.0167% (0.12 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA MET 18 15.53 +/- 1.38 0.038% * 0.0189% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA MET 18 21.05 +/- 5.16 0.029% * 0.0193% (0.14 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA MET 18 18.37 +/- 1.41 0.015% * 0.0196% (0.14 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASP- 15 22.02 +/- 1.42 0.004% * 0.0365% (0.27 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HA ASP- 15 39.56 +/-14.00 0.003% * 0.0265% (0.20 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HA ARG+ 47 38.72 +/- 7.05 0.000% * 0.0694% (0.51 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HA MET 18 39.33 +/-11.88 0.001% * 0.0137% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Peak 731 (3.07, 3.07, 43.81 ppm): 1 diagonal assignment: * HD2 ARG+ 47 - HD2 ARG+ 47 (0.85) kept Peak 732 (3.00, 3.00, 43.81 ppm): 1 diagonal assignment: * HD3 ARG+ 47 - HD3 ARG+ 47 (0.85) kept Peak 733 (1.35, 1.35, 27.31 ppm): 2 diagonal assignments: * HG3 ARG+ 47 - HG3 ARG+ 47 (0.60) kept HG LEU 28 - HG LEU 28 (0.24) kept Peak 734 (1.58, 1.58, 27.31 ppm): 1 diagonal assignment: * HG2 ARG+ 47 - HG2 ARG+ 47 (0.60) kept Peak 735 (1.50, 1.50, 33.13 ppm): 1 diagonal assignment: * HB3 ARG+ 47 - HB3 ARG+ 47 (0.93) kept Peak 736 (1.64, 1.64, 33.13 ppm): 1 diagonal assignment: * HB2 ARG+ 47 - HB2 ARG+ 47 (0.93) kept Peak 737 (3.34, 3.34, 51.57 ppm): 1 diagonal assignment: * HA ARG+ 74 - HA ARG+ 74 (0.75) kept Peak 738 (2.91, 3.34, 51.57 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 6.04, residual support = 205.9: T HD3 ARG+ 74 - HA ARG+ 74 3.03 +/- 0.66 99.781% * 99.4771% (0.73 10.00 6.04 205.93) = 100.000% kept HB2 ASP- 70 - HA ARG+ 74 9.68 +/- 0.58 0.174% * 0.0788% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA ARG+ 74 14.42 +/- 1.53 0.018% * 0.0788% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ARG+ 74 14.36 +/- 0.86 0.017% * 0.0788% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ARG+ 74 16.92 +/- 1.11 0.006% * 0.0995% (0.73 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ARG+ 74 18.91 +/- 0.95 0.003% * 0.0975% (0.71 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA ARG+ 74 22.43 +/- 1.19 0.001% * 0.0667% (0.49 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HA ARG+ 74 30.05 +/- 6.97 0.000% * 0.0229% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 739 (1.39, 3.34, 51.57 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 6.29, residual support = 205.9: O T HB2 ARG+ 74 - HA ARG+ 74 2.84 +/- 0.21 99.811% * 99.6844% (0.74 10.0 10.00 6.29 205.93) = 100.000% kept HB3 LYS+ 58 - HA ARG+ 74 9.93 +/- 1.45 0.083% * 0.0889% (0.66 1.0 1.00 0.02 0.02) = 0.000% QB ALA 65 - HA ARG+ 74 12.63 +/- 2.04 0.034% * 0.0576% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ARG+ 74 10.44 +/- 1.04 0.050% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG LEU 28 - HA ARG+ 74 12.56 +/- 1.36 0.017% * 0.0382% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 15.46 +/- 0.96 0.005% * 0.0201% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HA ARG+ 74 67.55 +/-12.73 0.000% * 0.0882% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.15, 3.34, 51.57 ppm): 10 chemical-shift based assignments, quality = 0.655, support = 6.0, residual support = 205.9: O T HG2 ARG+ 74 - HA ARG+ 74 3.24 +/- 0.52 81.563% * 99.5802% (0.65 10.0 10.00 6.00 205.93) = 99.992% kept HB3 LEU 68 - HA ARG+ 74 4.94 +/- 1.06 17.331% * 0.0354% (0.23 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 2 - HA ARG+ 74 8.50 +/- 1.21 1.025% * 0.0227% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ARG+ 74 11.44 +/- 0.68 0.057% * 0.0354% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 15.46 +/- 0.96 0.009% * 0.0927% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 57 - HA ARG+ 74 15.80 +/- 1.32 0.008% * 0.0743% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HA ARG+ 74 44.29 +/-11.35 0.002% * 0.0959% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HA ARG+ 74 18.20 +/- 1.09 0.003% * 0.0256% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HA ARG+ 74 21.14 +/- 0.78 0.001% * 0.0177% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA ARG+ 74 65.53 +/-11.80 0.000% * 0.0201% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 741 (0.94, 3.34, 51.57 ppm): 5 chemical-shift based assignments, quality = 0.74, support = 6.05, residual support = 205.9: O T HG3 ARG+ 74 - HA ARG+ 74 2.89 +/- 0.59 99.953% * 98.8670% (0.74 10.0 10.00 6.05 205.93) = 100.000% kept T HG LEU 57 - HA ARG+ 74 13.89 +/- 1.55 0.027% * 0.9734% (0.73 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 15.46 +/- 0.96 0.008% * 0.0949% (0.71 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HA ARG+ 74 17.40 +/- 0.98 0.004% * 0.0491% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HA ARG+ 74 15.27 +/- 0.54 0.009% * 0.0156% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 742 (0.37, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.74, support = 5.99, residual support = 205.9: O T HB3 ARG+ 74 - HA ARG+ 74 2.84 +/- 0.16 100.000% *100.0000% (0.74 10.0 10.00 5.99 205.93) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.91, 2.91, 42.84 ppm): 1 diagonal assignment: * HD3 ARG+ 74 - HD3 ARG+ 74 (0.43) kept Peak 744 (3.32, 3.32, 42.84 ppm): 1 diagonal assignment: * HD2 ARG+ 74 - HD2 ARG+ 74 (0.43) kept Peak 745 (2.91, 3.32, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.43, support = 5.32, residual support = 205.9: O T HD3 ARG+ 74 - HD2 ARG+ 74 1.75 +/- 0.00 99.989% * 99.4565% (0.43 10.0 10.00 5.32 205.93) = 100.000% kept HB2 ASP- 70 - HD2 ARG+ 74 10.19 +/- 1.31 0.004% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HD2 ARG+ 74 10.68 +/- 2.43 0.007% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 ARG+ 74 15.74 +/- 1.79 0.000% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 ARG+ 74 16.57 +/- 1.15 0.000% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 ARG+ 74 16.87 +/- 1.55 0.000% * 0.0863% (0.37 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 ARG+ 74 21.32 +/- 1.48 0.000% * 0.0831% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 ARG+ 74 24.71 +/- 1.73 0.000% * 0.0796% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HD2 ARG+ 74 22.04 +/- 1.59 0.000% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 746 (3.32, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.419, support = 5.35, residual support = 205.9: O T HD2 ARG+ 74 - HD3 ARG+ 74 1.75 +/- 0.00 91.352% * 65.4048% (0.43 10.0 10.00 5.32 205.93) = 95.262% kept T HA ARG+ 74 - HD3 ARG+ 74 3.03 +/- 0.66 8.616% * 34.4874% (0.23 1.0 10.00 6.04 205.93) = 4.738% kept QB TYR 77 - HD3 ARG+ 74 6.79 +/- 0.59 0.031% * 0.0654% (0.43 1.0 1.00 0.02 38.64) = 0.000% HB2 HIS 80 - HD3 ARG+ 74 17.07 +/- 0.81 0.000% * 0.0424% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 749 (0.37, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 5.37, residual support = 205.9: O T HB3 ARG+ 74 - HD2 ARG+ 74 3.10 +/- 0.57 100.000% *100.0000% (0.42 10.0 10.00 5.37 205.93) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 3.32, 42.84 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 5.43, residual support = 205.9: O T HG3 ARG+ 74 - HD2 ARG+ 74 2.72 +/- 0.30 99.989% * 98.8670% (0.42 10.0 10.00 5.43 205.93) = 100.000% kept T HG LEU 57 - HD2 ARG+ 74 15.12 +/- 2.06 0.006% * 0.9734% (0.41 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 74 17.57 +/- 1.18 0.002% * 0.0949% (0.40 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HD2 ARG+ 74 19.56 +/- 1.28 0.001% * 0.0491% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HD2 ARG+ 74 17.48 +/- 0.88 0.002% * 0.0156% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 751 (1.16, 3.32, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.43, support = 5.36, residual support = 205.9: O T HG2 ARG+ 74 - HD2 ARG+ 74 2.81 +/- 0.20 99.990% * 99.4312% (0.43 10.0 10.00 5.36 205.93) = 100.000% kept T HG13 ILE 48 - HD2 ARG+ 74 15.84 +/- 1.56 0.004% * 0.2214% (0.10 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 57 - HD2 ARG+ 74 16.95 +/- 1.89 0.003% * 0.0918% (0.40 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 74 17.57 +/- 1.18 0.002% * 0.0783% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HD2 ARG+ 74 45.36 +/-11.48 0.001% * 0.0992% (0.43 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HD2 ARG+ 74 23.29 +/- 1.16 0.000% * 0.0373% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HD2 ARG+ 74 66.73 +/-11.72 0.000% * 0.0409% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 752 (0.37, 2.91, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 6.0, residual support = 205.9: O T HB3 ARG+ 74 - HD3 ARG+ 74 3.30 +/- 0.59 100.000% *100.0000% (0.42 10.0 10.00 6.00 205.93) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 753 (0.94, 2.91, 42.84 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 6.0, residual support = 205.9: O T HG3 ARG+ 74 - HD3 ARG+ 74 2.61 +/- 0.29 99.991% * 98.8670% (0.42 10.0 10.00 6.00 205.93) = 100.000% kept T HG LEU 57 - HD3 ARG+ 74 15.44 +/- 1.99 0.005% * 0.9734% (0.41 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HD3 ARG+ 74 17.70 +/- 1.02 0.001% * 0.0949% (0.40 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HD3 ARG+ 74 19.46 +/- 1.14 0.001% * 0.0491% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HD3 ARG+ 74 17.48 +/- 0.80 0.001% * 0.0156% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 754 (0.37, 0.37, 33.78 ppm): 1 diagonal assignment: * HB3 ARG+ 74 - HB3 ARG+ 74 (0.99) kept Peak 755 (1.40, 1.40, 33.78 ppm): 1 diagonal assignment: * HB2 ARG+ 74 - HB2 ARG+ 74 (0.99) kept Peak 756 (3.32, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.785, support = 5.56, residual support = 203.3: O T HD2 ARG+ 74 - HB3 ARG+ 74 3.10 +/- 0.57 39.437% * 62.4923% (0.99 10.0 10.00 5.37 205.93) = 61.033% kept O T HA ARG+ 74 - HB3 ARG+ 74 2.84 +/- 0.16 53.765% * 28.0796% (0.44 10.0 10.00 5.99 205.93) = 37.388% kept QB TYR 77 - HB3 ARG+ 74 4.42 +/- 0.56 6.794% * 9.3826% (0.97 1.0 1.00 3.06 38.64) = 1.579% kept HB2 HIS 80 - HB3 ARG+ 74 14.53 +/- 1.00 0.004% * 0.0455% (0.72 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 757 (2.91, 0.37, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 6.0, residual support = 205.9: O T HD3 ARG+ 74 - HB3 ARG+ 74 3.30 +/- 0.59 99.825% * 99.4771% (0.96 10.0 10.00 6.00 205.93) = 100.000% kept HB2 ASP- 70 - HB3 ARG+ 74 10.81 +/- 1.08 0.118% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ARG+ 74 14.70 +/- 1.36 0.022% * 0.0995% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HB3 ARG+ 74 15.35 +/- 2.05 0.019% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HB3 ARG+ 74 16.59 +/- 1.00 0.010% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ARG+ 74 20.63 +/- 1.38 0.003% * 0.0975% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 ARG+ 74 22.67 +/- 1.62 0.002% * 0.0667% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ARG+ 74 31.25 +/- 7.41 0.002% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 758 (3.32, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.87, residual support = 202.4: O T HD2 ARG+ 74 - HB2 ARG+ 74 3.29 +/- 0.57 30.914% * 62.5460% (0.99 10.0 10.00 5.62 205.93) = 51.996% kept O T HA ARG+ 74 - HB2 ARG+ 74 2.84 +/- 0.21 60.764% * 28.1037% (0.44 10.0 10.00 6.29 205.93) = 45.923% kept QB TYR 77 - HB2 ARG+ 74 4.39 +/- 0.59 8.318% * 9.3047% (0.97 1.0 1.00 3.03 38.64) = 2.081% kept HB2 HIS 80 - HB2 ARG+ 74 14.66 +/- 0.83 0.004% * 0.0455% (0.72 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 759 (0.95, 0.95, 26.66 ppm): 2 diagonal assignments: * HG3 ARG+ 74 - HG3 ARG+ 74 (0.97) kept HG LEU 57 - HG LEU 57 (0.97) kept Peak 760 (1.16, 1.16, 26.66 ppm): 2 diagonal assignments: * HG2 ARG+ 74 - HG2 ARG+ 74 (0.97) kept HG13 ILE 48 - HG13 ILE 48 (0.04) kept Peak 761 (2.91, 0.95, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 205.9: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.61 +/- 0.29 99.865% * 97.9899% (0.96 10.0 10.00 6.00 205.93) = 100.000% kept HB2 ASP- 70 - HG3 ARG+ 74 9.86 +/- 1.63 0.070% * 0.0826% (0.81 1.0 1.00 0.02 0.02) = 0.000% T HD3 ARG+ 74 - HG LEU 57 15.44 +/- 1.99 0.005% * 0.9777% (0.96 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HG LEU 57 12.10 +/- 1.79 0.022% * 0.0824% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HG LEU 57 11.77 +/- 0.91 0.017% * 0.0911% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HG LEU 57 14.13 +/- 1.75 0.007% * 0.0824% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 15.05 +/- 1.95 0.005% * 0.0826% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HG3 ARG+ 74 15.87 +/- 1.62 0.003% * 0.0913% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.36 +/- 1.38 0.002% * 0.0826% (0.81 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 17.74 +/- 1.31 0.001% * 0.0885% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HG LEU 57 18.22 +/- 1.34 0.001% * 0.0824% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 20.49 +/- 3.11 0.001% * 0.0716% (0.70 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 20.72 +/- 1.20 0.001% * 0.0887% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 24.03 +/- 1.38 0.000% * 0.0718% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 31.67 +/- 7.08 0.000% * 0.0173% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 28.44 +/- 5.52 0.000% * 0.0173% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.32, 0.95, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.827, support = 5.62, residual support = 205.9: O T HD2 ARG+ 74 - HG3 ARG+ 74 2.72 +/- 0.30 53.105% * 64.6904% (0.97 10.0 10.00 5.43 205.93) = 69.163% kept O T HA ARG+ 74 - HG3 ARG+ 74 2.89 +/- 0.59 44.900% * 34.1108% (0.51 10.0 10.00 6.05 205.93) = 30.834% kept QB TYR 77 - HG3 ARG+ 74 5.80 +/- 0.64 1.637% * 0.0647% (0.97 1.0 1.00 0.02 38.64) = 0.002% HB2 HIS 80 - HG LEU 57 7.92 +/- 1.66 0.290% * 0.0418% (0.63 1.0 1.00 0.02 0.02) = 0.000% QB TYR 77 - HG LEU 57 8.99 +/- 0.69 0.057% * 0.0645% (0.97 1.0 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG LEU 57 15.12 +/- 2.06 0.004% * 0.6455% (0.97 1.0 10.00 0.02 0.02) = 0.000% T HA ARG+ 74 - HG LEU 57 13.89 +/- 1.55 0.006% * 0.3404% (0.51 1.0 10.00 0.02 0.02) = 0.000% HB2 HIS 80 - HG3 ARG+ 74 15.74 +/- 0.93 0.002% * 0.0419% (0.63 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.91, 1.16, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 205.9: O HD3 ARG+ 74 - HG2 ARG+ 74 2.85 +/- 0.21 99.390% * 99.3684% (0.96 10.0 6.00 205.93) = 100.000% kept HB2 ASP- 70 - HG2 ARG+ 74 10.18 +/- 1.37 0.072% * 0.0837% (0.81 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG13 ILE 48 8.42 +/- 1.29 0.220% * 0.0155% (0.15 1.0 0.02 0.58) = 0.000% HB2 ASP- 63 - HG13 ILE 48 8.99 +/- 1.16 0.176% * 0.0144% (0.14 1.0 0.02 0.19) = 0.000% HB2 ASP- 30 - HG13 ILE 48 9.73 +/- 1.16 0.097% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HG2 ARG+ 74 15.47 +/- 1.94 0.006% * 0.0837% (0.81 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HG2 ARG+ 74 15.71 +/- 1.51 0.005% * 0.0925% (0.90 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HG13 ILE 48 12.61 +/- 1.48 0.022% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HG2 ARG+ 74 16.88 +/- 1.26 0.003% * 0.0837% (0.81 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HG13 ILE 48 15.93 +/- 1.36 0.004% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG2 ARG+ 74 21.22 +/- 1.26 0.001% * 0.0899% (0.87 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 ARG+ 74 24.25 +/- 1.47 0.000% * 0.0728% (0.70 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HG13 ILE 48 18.13 +/- 1.39 0.002% * 0.0126% (0.12 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HG13 ILE 48 19.76 +/- 0.77 0.001% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 ARG+ 74 31.78 +/- 7.21 0.001% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HG13 ILE 48 23.70 +/- 4.40 0.001% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 764 (3.32, 1.16, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.84, support = 5.55, residual support = 205.9: O T HD2 ARG+ 74 - HG2 ARG+ 74 2.81 +/- 0.20 64.707% * 55.8571% (0.90 10.0 10.00 5.36 205.93) = 70.570% kept O T HA ARG+ 74 - HG2 ARG+ 74 3.24 +/- 0.52 34.304% * 43.9387% (0.70 10.0 10.00 6.00 205.93) = 29.429% kept QB TYR 77 - HG2 ARG+ 74 5.94 +/- 0.61 0.819% * 0.0584% (0.94 1.0 1.00 0.02 38.64) = 0.001% HB2 HIS 80 - HG13 ILE 48 8.33 +/- 0.83 0.117% * 0.0047% (0.08 1.0 1.00 0.02 1.85) = 0.000% QB TYR 77 - HG13 ILE 48 10.05 +/- 1.12 0.042% * 0.0101% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG13 ILE 48 15.84 +/- 1.56 0.002% * 0.0964% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB2 HIS 80 - HG2 ARG+ 74 16.01 +/- 0.91 0.002% * 0.0271% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 74 - HG13 ILE 48 13.45 +/- 1.36 0.006% * 0.0076% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 765 (5.70, 5.70, 53.84 ppm): 1 diagonal assignment: * HA ARG+ 78 - HA ARG+ 78 (0.97) kept Peak 766 (3.11, 5.70, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 0.02, residual support = 0.123: HA VAL 73 - HA ARG+ 78 7.05 +/- 0.50 94.656% * 81.6578% (0.96 0.02 0.12) = 98.748% kept HB2 PHE 16 - HA ARG+ 78 12.53 +/- 1.89 5.344% * 18.3422% (0.22 0.02 0.02) = 1.252% kept Distance limit 5.36 A violated in 19 structures by 1.62 A, eliminated. Peak unassigned. Peak 767 (2.75, 5.70, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 0.02, residual support = 0.02: HB2 TYR 5 - HA ARG+ 78 7.92 +/- 0.41 50.411% * 42.4961% (0.84 0.02 0.02) = 82.977% kept HB2 ASP- 6 - HA ARG+ 78 7.99 +/- 0.76 48.495% * 8.5798% (0.17 0.02 0.02) = 16.116% kept HG2 GLU- 36 - HA ARG+ 78 17.81 +/- 1.10 0.433% * 39.2288% (0.78 0.02 0.02) = 0.659% kept QB ASN 88 - HA ARG+ 78 17.00 +/- 1.84 0.661% * 9.6952% (0.19 0.02 0.02) = 0.248% Distance limit 4.53 A violated in 19 structures by 2.50 A, eliminated. Peak unassigned. Peak 768 (1.13, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.952, support = 4.27, residual support = 67.9: O T HG3 ARG+ 78 - HA ARG+ 78 2.50 +/- 0.25 99.637% * 99.4474% (0.95 10.0 10.00 4.27 67.95) = 100.000% kept QG2 THR 11 - HA ARG+ 78 8.46 +/- 1.90 0.228% * 0.0282% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 78 9.71 +/- 1.04 0.035% * 0.0882% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA ARG+ 78 10.36 +/- 1.13 0.030% * 0.0994% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA ARG+ 78 10.37 +/- 0.45 0.023% * 0.0960% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HA ARG+ 78 11.42 +/- 1.16 0.015% * 0.1015% (0.97 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA ARG+ 78 10.17 +/- 1.30 0.030% * 0.0381% (0.36 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HA ARG+ 78 14.61 +/- 1.12 0.003% * 0.1012% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.44, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 4.62, residual support = 68.1: O T HG2 ARG+ 78 - HA ARG+ 78 3.46 +/- 0.26 89.853% * 79.2490% (0.87 10.0 10.00 4.59 67.95) = 97.616% kept T HG12 ILE 79 - HA ARG+ 78 5.22 +/- 0.47 8.825% * 19.6733% (0.22 1.0 10.00 5.78 73.71) = 2.380% kept T HG13 ILE 9 - HA ARG+ 78 9.50 +/- 0.99 0.279% * 0.8528% (0.94 1.0 10.00 0.02 0.02) = 0.003% HB3 LYS+ 58 - HA ARG+ 78 8.10 +/- 0.62 0.669% * 0.0882% (0.97 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 58 - HA ARG+ 78 9.33 +/- 1.30 0.332% * 0.0465% (0.51 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HA ARG+ 78 13.50 +/- 0.95 0.029% * 0.0572% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ARG+ 78 15.66 +/- 1.27 0.013% * 0.0332% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 770 (1.72, 5.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.537, support = 0.02, residual support = 0.02: HB VAL 4 - HA ARG+ 78 13.20 +/- 0.89 23.456% * 9.7774% (0.63 0.02 0.02) = 36.021% kept HB3 LEU 71 - HA ARG+ 78 11.39 +/- 0.73 54.862% * 3.7687% (0.24 0.02 0.02) = 32.475% kept HG LEU 37 - HA ARG+ 78 17.26 +/- 1.49 5.118% * 14.2974% (0.92 0.02 0.02) = 11.492% kept HD2 LYS+ 33 - HA ARG+ 78 18.79 +/- 1.50 2.987% * 14.8149% (0.95 0.02 0.02) = 6.949% kept HD2 LYS+ 34 - HA ARG+ 78 15.91 +/- 0.74 7.440% * 4.2023% (0.27 0.02 0.02) = 4.910% kept HB2 LEU 37 - HA ARG+ 78 18.36 +/- 1.15 3.452% * 6.7761% (0.44 0.02 0.02) = 3.674% kept QB LYS+ 92 - HA ARG+ 78 21.03 +/- 3.03 2.130% * 10.9751% (0.71 0.02 0.02) = 3.671% kept QD LYS+ 109 - HA ARG+ 78 40.90 +/-11.92 0.545% * 9.1672% (0.59 0.02 0.02) = 0.785% kept QB LYS+ 119 - HA ARG+ 78 64.18 +/-13.84 0.006% * 13.1104% (0.84 0.02 0.02) = 0.013% QB LYS+ 120 - HA ARG+ 78 67.11 +/-13.98 0.005% * 13.1104% (0.84 0.02 0.02) = 0.010% Distance limit 3.65 A violated in 20 structures by 6.59 A, eliminated. Peak unassigned. Peak 771 (1.77, 5.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 4.6, residual support = 67.9: O T QB ARG+ 78 - HA ARG+ 78 2.38 +/- 0.09 99.956% * 98.4242% (0.67 10.0 10.00 4.60 67.95) = 100.000% kept QD1 LEU 71 - HA ARG+ 78 10.54 +/- 1.12 0.018% * 0.1095% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HA ARG+ 78 16.47 +/- 1.96 0.001% * 0.9269% (0.63 1.0 10.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA ARG+ 78 11.71 +/- 0.88 0.009% * 0.0984% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ARG+ 78 11.39 +/- 0.73 0.009% * 0.0642% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA ARG+ 78 13.94 +/- 1.19 0.003% * 0.1243% (0.84 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA ARG+ 78 14.27 +/- 0.42 0.002% * 0.0538% (0.36 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA ARG+ 78 15.91 +/- 0.74 0.001% * 0.0589% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - HA ARG+ 78 18.36 +/- 1.15 0.001% * 0.0357% (0.24 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA ARG+ 78 40.30 +/-11.62 0.000% * 0.1040% (0.71 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 772 (1.75, 1.75, 35.07 ppm): 2 diagonal assignments: * QB ARG+ 78 - QB ARG+ 78 (0.99) kept HB3 LYS+ 66 - HB3 LYS+ 66 (0.04) kept Peak 773 (2.75, 1.75, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 0.02, residual support = 0.02: HB2 TYR 5 - QB ARG+ 78 9.18 +/- 0.40 39.939% * 8.5071% (0.89 1.00 0.02 0.02) = 66.822% kept T HG2 GLU- 36 - QB ARG+ 78 17.30 +/- 1.09 0.993% * 72.4923% (0.76 10.00 0.02 0.02) = 14.160% kept HB2 ASP- 6 - QB ARG+ 78 8.93 +/- 0.79 47.877% * 1.4636% (0.15 1.00 0.02 0.02) = 13.782% kept T HG2 GLU- 36 - HB3 LYS+ 66 18.19 +/- 1.77 0.850% * 13.6806% (0.14 10.00 0.02 0.02) = 2.287% kept HB2 TYR 5 - HB3 LYS+ 66 12.75 +/- 0.77 6.005% * 1.6054% (0.17 1.00 0.02 0.02) = 1.896% kept QB ASN 88 - QB ARG+ 78 14.89 +/- 1.88 2.984% * 1.6612% (0.17 1.00 0.02 0.02) = 0.975% kept QB ASN 88 - HB3 LYS+ 66 19.52 +/- 2.81 0.686% * 0.3135% (0.03 1.00 0.02 0.02) = 0.042% HB2 ASP- 6 - HB3 LYS+ 66 18.27 +/- 1.07 0.665% * 0.2762% (0.03 1.00 0.02 0.02) = 0.036% Distance limit 3.74 A violated in 20 structures by 4.11 A, eliminated. Peak unassigned. Peak 774 (3.12, 1.75, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.906, support = 0.02, residual support = 0.114: HA VAL 73 - QB ARG+ 78 7.55 +/- 0.51 73.878% * 60.8321% (0.97 0.02 0.12) = 90.306% kept HB2 PHE 16 - QB ARG+ 78 10.83 +/- 2.06 15.479% * 23.2922% (0.37 0.02 0.02) = 7.245% kept HA VAL 73 - HB3 LYS+ 66 10.75 +/- 1.27 10.597% * 11.4801% (0.18 0.02 0.02) = 2.445% kept HB2 PHE 16 - HB3 LYS+ 66 26.22 +/- 2.55 0.046% * 4.3957% (0.07 0.02 0.02) = 0.004% Distance limit 4.22 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 775 (5.69, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.857, support = 4.6, residual support = 67.9: O T HA ARG+ 78 - QB ARG+ 78 2.38 +/- 0.09 99.999% * 99.8116% (0.86 10.0 10.00 4.60 67.95) = 100.000% kept T HA ARG+ 78 - HB3 LYS+ 66 16.47 +/- 1.96 0.001% * 0.1884% (0.16 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 776 (1.45, 1.45, 28.28 ppm): 3 diagonal assignments: * HG2 ARG+ 78 - HG2 ARG+ 78 (0.99) kept HG13 ILE 9 - HG13 ILE 9 (0.68) kept HG12 ILE 79 - HG12 ILE 79 (0.08) kept Peak 777 (1.13, 1.13, 28.28 ppm): 1 diagonal assignment: * HG3 ARG+ 78 - HG3 ARG+ 78 (0.99) kept Peak 778 (5.69, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 4.61, residual support = 68.0: O T HA ARG+ 78 - HG2 ARG+ 78 3.46 +/- 0.26 90.798% * 83.8919% (0.89 10.0 10.00 4.59 67.95) = 98.212% kept T HA ARG+ 78 - HG12 ILE 79 5.22 +/- 0.47 8.921% * 15.5228% (0.16 1.0 10.00 5.78 73.71) = 1.785% kept T HA ARG+ 78 - HG13 ILE 9 9.50 +/- 0.99 0.282% * 0.5853% (0.62 1.0 10.00 0.02 0.02) = 0.002% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 779 (5.69, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.885, support = 4.27, residual support = 67.9: O T HA ARG+ 78 - HG3 ARG+ 78 2.50 +/- 0.25 100.000% *100.0000% (0.89 10.0 10.00 4.27 67.95) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.58, 1.58, 30.87 ppm): 1 diagonal assignment: * QB ARG+ 115 - QB ARG+ 115 (0.84) kept Peak 781 (4.16, 1.58, 30.87 ppm): 9 chemical-shift based assignments, quality = 0.317, support = 1.0, residual support = 1.0: O HA ARG+ 115 - QB ARG+ 115 2.45 +/- 0.13 99.963% * 85.7520% (0.32 10.0 1.00 1.00 1.00) = 100.000% kept HA LYS+ 118 - QB ARG+ 115 9.29 +/- 0.45 0.037% * 0.4410% (0.81 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 89 - QB ARG+ 115 50.21 +/-10.85 0.000% * 4.0982% (0.76 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 98 - QB ARG+ 115 42.53 +/- 3.26 0.000% * 4.5292% (0.84 1.0 10.00 0.02 0.02) = 0.000% T HA LEU 37 - QB ARG+ 115 49.39 +/- 9.44 0.000% * 4.0982% (0.76 1.0 10.00 0.02 0.02) = 0.000% HA VAL 84 - QB ARG+ 115 50.83 +/-11.22 0.000% * 0.4570% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB THR 14 - QB ARG+ 115 51.14 +/-12.61 0.000% * 0.4323% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - QB ARG+ 115 57.46 +/-11.52 0.000% * 0.1017% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QB ARG+ 115 49.83 +/-10.50 0.000% * 0.0904% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 782 (3.02, 1.58, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 0.02, residual support = 0.02: T HE2 LYS+ 58 - QB ARG+ 115 58.32 +/-13.50 9.015% * 53.3729% (0.78 10.00 0.02 0.02) = 37.220% kept T HD3 ARG+ 47 - QB ARG+ 115 52.57 +/-11.80 14.327% * 25.9217% (0.38 10.00 0.02 0.02) = 28.726% kept HB2 TYR 100 - QB ARG+ 115 38.94 +/- 2.74 69.201% * 4.6297% (0.68 1.00 0.02 0.02) = 24.782% kept T HB2 ASP- 52 - QB ARG+ 115 58.13 +/-13.43 7.457% * 16.0756% (0.23 10.00 0.02 0.02) = 9.272% kept Distance limit 3.98 A violated in 20 structures by 31.74 A, eliminated. Peak unassigned. Peak 783 (4.16, 4.16, 56.10 ppm): 2 diagonal assignments: HA LYS+ 118 - HA LYS+ 118 (0.69) kept * HA ARG+ 115 - HA ARG+ 115 (0.21) kept Peak 784 (4.25, 4.25, 56.10 ppm): 2 diagonal assignments: * HA MET 26 - HA MET 26 (0.99) kept HA GLU- 101 - HA GLU- 101 (0.21) kept Peak 785 (2.19, 2.19, 35.07 ppm): 1 diagonal assignment: * HB2 MET 26 - HB2 MET 26 (0.70) kept Peak 786 (2.00, 2.00, 35.07 ppm): 1 diagonal assignment: * HB3 MET 26 - HB3 MET 26 (0.70) kept Peak 787 (4.24, 2.00, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.46, residual support = 167.2: O T HA MET 26 - HB3 MET 26 2.86 +/- 0.24 99.851% * 98.7287% (0.69 10.0 10.00 5.46 167.24) = 100.000% kept HA LEU 71 - HB3 MET 26 10.70 +/- 0.81 0.049% * 0.0692% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - HB3 MET 26 10.84 +/- 0.59 0.042% * 0.0652% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - HB3 MET 26 10.37 +/- 0.66 0.053% * 0.0176% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - HB3 MET 26 25.95 +/- 5.99 0.001% * 0.9298% (0.65 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 94 - HB3 MET 26 21.57 +/- 6.54 0.004% * 0.0987% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HB3 MET 26 20.01 +/- 1.40 0.001% * 0.0378% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HB3 MET 26 62.28 +/-11.22 0.000% * 0.0530% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.24, 2.19, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.56, residual support = 167.2: O T HA MET 26 - HB2 MET 26 2.77 +/- 0.10 99.871% * 98.1531% (0.69 10.0 10.00 5.56 167.24) = 100.000% kept T HA GLU- 3 - HB2 MET 26 9.44 +/- 0.53 0.071% * 0.6478% (0.45 1.0 10.00 0.02 0.02) = 0.000% HA LEU 71 - HB2 MET 26 11.29 +/- 0.42 0.023% * 0.0688% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - HB2 MET 26 10.94 +/- 0.77 0.032% * 0.0175% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - HB2 MET 26 26.72 +/- 6.30 0.000% * 0.9244% (0.65 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 94 - HB2 MET 26 22.83 +/- 6.27 0.001% * 0.0982% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HB2 MET 26 21.41 +/- 1.35 0.001% * 0.0376% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HB2 MET 26 62.86 +/-11.34 0.000% * 0.0527% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 789 (2.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.45, residual support = 167.2: O T HG3 MET 26 - HB2 MET 26 2.91 +/- 0.23 99.999% * 99.9448% (0.63 10.0 10.00 5.45 167.24) = 100.000% kept HB3 ASP- 83 - HB2 MET 26 20.77 +/- 1.50 0.001% * 0.0172% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 55 - HB2 MET 26 24.70 +/- 1.61 0.000% * 0.0380% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.19, 2.00, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.686, support = 5.39, residual support = 166.4: O T HB2 MET 26 - HB3 MET 26 1.75 +/- 0.00 99.070% * 51.7442% (0.69 10.0 10.00 5.41 167.24) = 99.298% kept T HG LEU 68 - HB3 MET 26 5.15 +/- 1.47 0.762% * 47.5778% (0.69 1.0 10.00 1.84 46.91) = 0.702% kept T HG2 PRO 23 - HB3 MET 26 5.85 +/- 0.61 0.094% * 0.1468% (0.19 1.0 10.00 0.02 28.83) = 0.000% HB2 LEU 68 - HB3 MET 26 6.45 +/- 1.00 0.066% * 0.0487% (0.65 1.0 1.00 0.02 46.91) = 0.000% T HB2 GLU- 36 - HB3 MET 26 12.01 +/- 0.53 0.001% * 0.1981% (0.26 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HB3 MET 26 10.62 +/- 1.74 0.004% * 0.0527% (0.70 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HB3 MET 26 20.36 +/- 5.35 0.001% * 0.0403% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HB3 MET 26 11.01 +/- 1.20 0.002% * 0.0104% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 MET 26 13.64 +/- 0.78 0.000% * 0.0363% (0.48 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 MET 26 15.70 +/- 0.72 0.000% * 0.0487% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HB3 MET 26 21.07 +/- 2.38 0.000% * 0.0517% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HB3 MET 26 23.27 +/- 5.48 0.000% * 0.0441% (0.58 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 791 (2.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.48, residual support = 167.2: O HG3 MET 26 - HB3 MET 26 2.66 +/- 0.25 99.999% * 99.9448% (0.63 10.0 5.48 167.24) = 100.000% kept HB3 ASP- 83 - HB3 MET 26 19.59 +/- 1.51 0.001% * 0.0172% (0.11 1.0 0.02 0.02) = 0.000% HB3 ASP- 55 - HB3 MET 26 24.37 +/- 1.66 0.000% * 0.0380% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.95, 2.00, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.675, support = 5.27, residual support = 167.2: O T HG2 MET 26 - HB3 MET 26 2.52 +/- 0.15 99.970% * 99.4827% (0.68 10.0 10.00 5.27 167.24) = 100.000% kept HE2 LYS+ 33 - HB3 MET 26 10.54 +/- 1.15 0.027% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 MET 26 17.42 +/- 1.44 0.001% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 MET 26 18.34 +/- 1.85 0.001% * 0.1022% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 MET 26 24.43 +/- 1.60 0.000% * 0.0924% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 MET 26 22.28 +/- 2.92 0.000% * 0.0229% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 MET 26 22.44 +/- 0.97 0.000% * 0.0181% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 MET 26 39.68 +/- 8.48 0.000% * 0.1029% (0.70 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 793 (2.95, 2.19, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.675, support = 5.35, residual support = 167.2: O T HG2 MET 26 - HB2 MET 26 2.55 +/- 0.19 99.985% * 99.4827% (0.68 10.0 10.00 5.35 167.24) = 100.000% kept HE2 LYS+ 33 - HB2 MET 26 11.97 +/- 1.17 0.012% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 MET 26 17.69 +/- 1.38 0.001% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 MET 26 18.66 +/- 1.76 0.001% * 0.1022% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 MET 26 24.67 +/- 1.56 0.000% * 0.0924% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HB2 MET 26 23.60 +/- 2.72 0.000% * 0.0229% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 MET 26 22.64 +/- 0.94 0.000% * 0.0181% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 MET 26 40.16 +/- 8.81 0.000% * 0.1029% (0.70 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 795 (2.42, 2.42, 31.84 ppm): 1 diagonal assignment: * HG3 MET 26 - HG3 MET 26 (0.92) kept Peak 797 (2.95, 2.95, 31.84 ppm): 1 diagonal assignment: * HG2 MET 26 - HG2 MET 26 (0.98) kept Peak 798 (2.95, 2.42, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 5.33, residual support = 167.2: O T HG2 MET 26 - HG3 MET 26 1.75 +/- 0.00 99.993% * 99.4827% (0.92 10.0 10.00 5.33 167.24) = 100.000% kept HE2 LYS+ 33 - HG3 MET 26 10.08 +/- 1.73 0.007% * 0.0894% (0.83 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HG3 MET 26 18.82 +/- 2.02 0.000% * 0.0894% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HG3 MET 26 19.59 +/- 1.64 0.000% * 0.1022% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 MET 26 25.73 +/- 1.62 0.000% * 0.0924% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 MET 26 22.71 +/- 2.88 0.000% * 0.0229% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 MET 26 22.90 +/- 0.93 0.000% * 0.0181% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 MET 26 39.64 +/- 8.24 0.000% * 0.1029% (0.95 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 799 (4.24, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 5.5, residual support = 167.2: O T HA MET 26 - HG3 MET 26 2.78 +/- 0.45 99.874% * 98.3885% (0.83 10.0 10.00 5.50 167.24) = 100.000% kept HA GLU- 3 - HG3 MET 26 11.69 +/- 0.96 0.042% * 0.0947% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - HG3 MET 26 12.02 +/- 1.27 0.066% * 0.0552% (0.46 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 MET 26 25.93 +/- 6.63 0.001% * 1.1317% (0.95 1.0 10.00 0.02 0.02) = 0.000% HB THR 2 - HG3 MET 26 14.45 +/- 1.46 0.011% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG3 MET 26 21.89 +/- 6.62 0.002% * 0.0984% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 MET 26 22.94 +/- 6.97 0.004% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG3 MET 26 19.85 +/- 1.65 0.001% * 0.0642% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 MET 26 23.66 +/- 4.14 0.000% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG3 MET 26 62.29 +/-11.02 0.000% * 0.0824% (0.69 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.02 A, kept. Peak 800 (4.24, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.967, support = 5.4, residual support = 167.2: O T HA MET 26 - HG2 MET 26 3.63 +/- 0.28 99.261% * 98.7287% (0.97 10.0 10.00 5.40 167.24) = 100.000% kept HA GLU- 3 - HG2 MET 26 11.40 +/- 0.69 0.134% * 0.0652% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - HG2 MET 26 12.08 +/- 1.14 0.121% * 0.0692% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - HG2 MET 26 9.31 +/- 1.05 0.469% * 0.0176% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - HG2 MET 26 25.73 +/- 6.03 0.002% * 0.9298% (0.91 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 94 - HG2 MET 26 21.86 +/- 6.08 0.008% * 0.0987% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG2 MET 26 19.65 +/- 1.43 0.004% * 0.0378% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG2 MET 26 62.09 +/-10.90 0.000% * 0.0530% (0.52 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.04 A, kept. Peak 801 (2.42, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.984, support = 5.33, residual support = 167.2: O T HG3 MET 26 - HG2 MET 26 1.75 +/- 0.00 100.000% * 99.7940% (0.98 10.0 10.00 5.33 167.24) = 100.000% kept T HB3 ASP- 55 - HG2 MET 26 24.90 +/- 1.66 0.000% * 0.1752% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HG2 MET 26 19.14 +/- 1.53 0.000% * 0.0309% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 803 (2.19, 2.95, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.967, support = 5.35, residual support = 167.2: O T HB2 MET 26 - HG2 MET 26 2.55 +/- 0.19 97.101% * 99.1505% (0.97 10.0 10.00 5.35 167.24) = 99.998% kept HG LEU 68 - HG2 MET 26 6.11 +/- 1.03 0.845% * 0.0992% (0.97 1.0 1.00 0.02 46.91) = 0.001% HB2 LEU 68 - HG2 MET 26 7.44 +/- 1.16 0.354% * 0.1012% (0.99 1.0 1.00 0.02 46.91) = 0.000% HG2 PRO 23 - HG2 MET 26 5.43 +/- 1.05 1.629% * 0.0137% (0.13 1.0 1.00 0.02 28.83) = 0.000% HG2 GLU- 3 - HG2 MET 26 11.28 +/- 1.86 0.023% * 0.0957% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 MET 26 11.19 +/- 0.73 0.016% * 0.0614% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HG2 MET 26 11.53 +/- 0.94 0.015% * 0.0380% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG2 MET 26 20.18 +/- 5.34 0.005% * 0.0957% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 26 12.53 +/- 1.40 0.009% * 0.0454% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 MET 26 15.06 +/- 0.85 0.002% * 0.1012% (0.99 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG2 MET 26 23.10 +/- 5.64 0.001% * 0.0992% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 MET 26 21.07 +/- 2.19 0.000% * 0.0992% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.99, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.933, support = 5.27, residual support = 167.2: O T HB3 MET 26 - HG2 MET 26 2.52 +/- 0.15 87.883% * 99.0446% (0.93 10.0 10.00 5.27 167.24) = 99.995% kept HG3 PRO 23 - HG2 MET 26 4.14 +/- 0.89 9.901% * 0.0261% (0.25 1.0 1.00 0.02 28.83) = 0.003% HB3 LYS+ 34 - HG2 MET 26 5.14 +/- 1.03 2.068% * 0.0469% (0.44 1.0 1.00 0.02 0.02) = 0.001% T HB2 LYS+ 33 - HG2 MET 26 7.91 +/- 0.95 0.120% * 0.4694% (0.44 1.0 10.00 0.02 0.02) = 0.001% HB ILE 9 - HG2 MET 26 12.12 +/- 1.35 0.009% * 0.0635% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 MET 26 14.16 +/- 0.95 0.003% * 0.0908% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG2 MET 26 13.48 +/- 2.24 0.007% * 0.0393% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 MET 26 12.74 +/- 0.64 0.005% * 0.0261% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 MET 26 14.68 +/- 1.40 0.003% * 0.0233% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 26 18.55 +/- 1.26 0.001% * 0.0939% (0.88 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG2 MET 26 25.00 +/- 5.51 0.000% * 0.0760% (0.72 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 805 (5.11, 5.11, 54.49 ppm): 1 diagonal assignment: * HA MET 46 - HA MET 46 (0.88) kept Peak 806 (1.81, 1.81, 37.34 ppm): 1 diagonal assignment: * HB3 MET 46 - HB3 MET 46 (0.42) kept Peak 807 (1.96, 1.96, 37.34 ppm): 1 diagonal assignment: * HB2 MET 46 - HB2 MET 46 (0.79) kept Peak 808 (1.96, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.556, support = 5.0, residual support = 119.8: O T HB2 MET 46 - HB3 MET 46 1.75 +/- 0.00 99.936% * 98.7619% (0.56 10.0 10.00 5.00 119.85) = 100.000% kept HB3 GLU- 36 - HB3 MET 46 6.24 +/- 0.56 0.058% * 0.0988% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HB3 MET 46 9.34 +/- 0.83 0.005% * 0.0819% (0.46 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 23 - HB3 MET 46 16.91 +/- 0.86 0.000% * 0.9876% (0.56 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 17 - HB3 MET 46 14.44 +/- 1.65 0.000% * 0.0349% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 MET 46 14.58 +/- 0.99 0.000% * 0.0349% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.82, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.778, support = 5.0, residual support = 119.8: O T HB3 MET 46 - HB2 MET 46 1.75 +/- 0.00 99.882% * 99.6710% (0.78 10.0 10.00 5.00 119.85) = 100.000% kept HB2 LEU 35 - HB2 MET 46 6.14 +/- 0.75 0.073% * 0.1008% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG LEU 35 - HB2 MET 46 7.60 +/- 1.10 0.024% * 0.1008% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB2 MET 46 7.58 +/- 0.84 0.021% * 0.0698% (0.55 1.0 1.00 0.02 5.15) = 0.000% HB2 LEU 50 - HB2 MET 46 12.59 +/- 0.96 0.001% * 0.0576% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 810 (2.23, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 4.31, residual support = 119.8: O T HG2 MET 46 - HB2 MET 46 2.51 +/- 0.23 99.870% * 98.5562% (0.66 10.0 10.00 4.31 119.85) = 100.000% kept T HG3 GLU- 36 - HB2 MET 46 9.32 +/- 0.64 0.063% * 0.3642% (0.24 1.0 10.00 0.02 0.02) = 0.000% HG2 GLN 49 - HB2 MET 46 9.34 +/- 1.57 0.059% * 0.1089% (0.73 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HB2 MET 46 14.31 +/- 2.99 0.008% * 0.1139% (0.77 1.0 1.00 0.02 0.02) = 0.000% T HG2 PRO 23 - HB2 MET 46 18.39 +/- 0.94 0.001% * 0.8568% (0.58 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 811 (2.23, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.481, support = 4.31, residual support = 119.8: O HG2 MET 46 - HB3 MET 46 2.81 +/- 0.29 99.717% * 99.6513% (0.48 10.0 4.31 119.85) = 100.000% kept HG3 GLU- 36 - HB3 MET 46 8.33 +/- 0.54 0.196% * 0.0368% (0.18 1.0 0.02 0.02) = 0.000% HG2 GLN 49 - HB3 MET 46 10.28 +/- 1.38 0.062% * 0.1101% (0.53 1.0 0.02 0.02) = 0.000% QG GLU- 94 - HB3 MET 46 14.09 +/- 3.31 0.024% * 0.1151% (0.56 1.0 0.02 0.02) = 0.000% HG2 PRO 23 - HB3 MET 46 17.86 +/- 0.89 0.002% * 0.0866% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 812 (5.11, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 5.98, residual support = 119.8: O T HA MET 46 - HB3 MET 46 2.86 +/- 0.12 98.670% * 99.9248% (0.56 10.0 10.00 5.98 119.85) = 99.999% kept HA THR 11 - HB3 MET 46 7.31 +/- 1.53 1.330% * 0.0752% (0.42 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 813 (5.11, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.98, residual support = 119.8: O T HA MET 46 - HB2 MET 46 2.54 +/- 0.24 98.426% * 99.9248% (0.77 10.0 10.00 5.98 119.85) = 99.999% kept HA THR 11 - HB2 MET 46 6.49 +/- 1.43 1.574% * 0.0752% (0.58 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 815 (2.23, 2.23, 30.54 ppm): 1 diagonal assignment: * HG2 MET 46 - HG2 MET 46 (0.71) kept Peak 816 (2.01, 2.01, 30.54 ppm): 2 diagonal assignments: * HG3 MET 46 - HG3 MET 46 (0.71) kept HB2 GLU- 19 - HB2 GLU- 19 (0.50) kept Peak 817 (5.11, 2.23, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.685, support = 5.27, residual support = 119.8: O T HA MET 46 - HG2 MET 46 3.40 +/- 0.42 90.129% * 99.9248% (0.69 10.0 10.00 5.27 119.85) = 99.992% kept HA THR 11 - HG2 MET 46 6.34 +/- 1.69 9.871% * 0.0752% (0.52 1.0 1.00 0.02 0.02) = 0.008% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 818 (5.11, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 5.8, residual support = 119.8: O HA MET 46 - HG3 MET 46 3.16 +/- 0.72 94.857% * 99.7553% (0.69 10.0 5.80 119.85) = 99.996% kept HA THR 11 - HG3 MET 46 7.08 +/- 1.95 5.094% * 0.0751% (0.52 1.0 0.02 0.02) = 0.004% HA THR 11 - HB2 GLU- 19 13.03 +/- 1.05 0.045% * 0.0728% (0.50 1.0 0.02 0.02) = 0.000% HA MET 46 - HB2 GLU- 19 18.23 +/- 1.14 0.005% * 0.0968% (0.66 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.04 A, kept. Peak 819 (2.58, 2.58, 31.84 ppm): 1 diagonal assignment: * QG MET 18 - QG MET 18 (0.18) kept Peak 820 (4.67, 2.58, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.171, support = 3.31, residual support = 35.0: O HA MET 18 - QG MET 18 2.20 +/- 0.18 99.995% * 99.7234% (0.17 10.0 3.31 35.01) = 100.000% kept HA ASN 88 - QG MET 18 16.98 +/- 3.78 0.002% * 0.0263% (0.05 1.0 0.02 0.02) = 0.000% HA ARG+ 47 - QG MET 18 14.88 +/- 0.91 0.001% * 0.0360% (0.06 1.0 0.02 0.02) = 0.000% HA SER 27 - QG MET 18 17.92 +/- 0.65 0.000% * 0.0766% (0.13 1.0 0.02 0.02) = 0.000% HA LEU 61 - QG MET 18 17.92 +/- 1.12 0.000% * 0.0597% (0.10 1.0 0.02 0.02) = 0.000% HA SER 67 - QG MET 18 18.14 +/- 0.90 0.000% * 0.0597% (0.10 1.0 0.02 0.02) = 0.000% HA ASP- 63 - QG MET 18 21.55 +/- 1.17 0.000% * 0.0185% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 821 (2.03, 2.03, 36.04 ppm): 1 diagonal assignment: * QB MET 18 - QB MET 18 (0.96) kept Peak 822 (2.57, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 3.0, residual support = 35.0: O T QG MET 18 - QB MET 18 2.08 +/- 0.03 99.983% * 99.7852% (0.83 10.0 10.00 3.00 35.01) = 100.000% kept HB3 HIS 80 - QB MET 18 9.71 +/- 0.82 0.012% * 0.0256% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - QB MET 18 12.04 +/- 0.41 0.003% * 0.0473% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QB MET 18 14.53 +/- 1.21 0.001% * 0.0744% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - QB MET 18 17.70 +/- 4.11 0.001% * 0.0320% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 90 - QB MET 18 18.55 +/- 3.85 0.001% * 0.0355% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 823 (5.41, 5.41, 53.84 ppm): 1 diagonal assignment: * HA TYR 5 - HA TYR 5 (0.73) kept Peak 825 (2.74, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 5.1, residual support = 126.4: O T HB2 TYR 5 - HA TYR 5 2.81 +/- 0.27 99.992% * 99.9316% (0.73 10.0 10.00 5.10 126.45) = 100.000% kept HB3 PHE 51 - HA TYR 5 14.68 +/- 1.12 0.007% * 0.0198% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA TYR 5 19.27 +/- 0.90 0.001% * 0.0486% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.59, 5.41, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.694, support = 4.87, residual support = 111.5: O T HB3 TYR 5 - HA TYR 5 2.81 +/- 0.27 43.921% * 58.7469% (0.73 10.0 10.00 4.70 126.45) = 78.060% kept HB3 ASP- 75 - HA TYR 5 2.71 +/- 0.50 54.345% * 12.4539% (0.56 1.0 1.00 5.55 59.13) = 20.475% kept T HB3 ASP- 6 - HA TYR 5 5.01 +/- 0.37 1.693% * 28.5952% (0.36 1.0 10.00 4.35 46.38) = 1.464% kept QE LYS+ 99 - HA TYR 5 25.72 +/- 7.13 0.036% * 0.0263% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG MET 18 - HA TYR 5 14.07 +/- 0.47 0.003% * 0.0427% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA TYR 5 15.20 +/- 0.48 0.002% * 0.0542% (0.68 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA TYR 5 16.58 +/- 0.70 0.001% * 0.0242% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA TYR 5 26.36 +/- 4.61 0.000% * 0.0567% (0.71 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 827 (2.59, 2.59, 40.57 ppm): 2 diagonal assignments: * HB3 TYR 5 - HB3 TYR 5 (0.82) kept HB3 ASP- 6 - HB3 ASP- 6 (0.06) kept Peak 828 (2.75, 2.75, 40.57 ppm): 2 diagonal assignments: * HB2 TYR 5 - HB2 TYR 5 (0.48) kept HB2 ASP- 6 - HB2 ASP- 6 (0.02) kept Peak 829 (5.40, 2.59, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 4.7, residual support = 126.4: O T HA TYR 5 - HB3 TYR 5 2.81 +/- 0.27 92.328% * 99.7441% (0.79 10.0 10.00 4.70 126.45) = 99.992% kept T HA TYR 5 - HB3 ASP- 6 5.01 +/- 0.37 3.758% * 0.1599% (0.13 1.0 10.00 0.02 46.38) = 0.007% HA LYS+ 21 - HB3 TYR 5 6.09 +/- 0.42 1.261% * 0.0828% (0.65 1.0 1.00 0.02 4.50) = 0.001% HA LYS+ 21 - HB3 ASP- 6 5.25 +/- 0.32 2.653% * 0.0133% (0.10 1.0 1.00 0.02 43.94) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.41, 2.75, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.591, support = 5.1, residual support = 126.4: O T HA TYR 5 - HB2 TYR 5 2.81 +/- 0.27 85.386% * 99.9368% (0.59 10.0 10.00 5.10 126.45) = 99.998% kept HA TYR 5 - HB2 ASP- 6 4.43 +/- 0.44 7.400% * 0.0107% (0.06 1.0 1.00 0.02 46.38) = 0.001% HA LYS+ 21 - HB2 TYR 5 6.10 +/- 0.43 1.117% * 0.0474% (0.28 1.0 1.00 0.02 4.50) = 0.001% HA LYS+ 21 - HB2 ASP- 6 4.71 +/- 0.52 6.097% * 0.0051% (0.03 1.0 1.00 0.02 43.94) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 831 (2.26, 2.26, 41.54 ppm): 1 diagonal assignment: * HB3 TYR 22 - HB3 TYR 22 (0.59) kept Peak 832 (3.17, 3.17, 41.54 ppm): 1 diagonal assignment: * HB2 TYR 22 - HB2 TYR 22 (0.54) kept Peak 833 (2.26, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.0, residual support = 178.3: O T HB3 TYR 22 - HB2 TYR 22 1.75 +/- 0.00 99.998% * 99.7004% (0.58 10.0 10.00 6.00 178.29) = 100.000% kept HG2 GLU- 19 - HB2 TYR 22 12.18 +/- 0.31 0.001% * 0.0805% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - HB2 TYR 22 14.51 +/- 0.77 0.000% * 0.0986% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 46 - HB2 TYR 22 13.19 +/- 1.49 0.001% * 0.0199% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HB2 TYR 22 19.68 +/- 1.30 0.000% * 0.1006% (0.58 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 834 (3.18, 2.26, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.603, support = 6.0, residual support = 178.3: O T HB2 TYR 22 - HB3 TYR 22 1.75 +/- 0.00 100.000% *100.0000% (0.60 10.0 10.00 6.00 178.29) = 100.000% kept Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 835 (5.25, 2.26, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 6.76, residual support = 178.3: O T HA TYR 22 - HB3 TYR 22 3.05 +/- 0.02 99.926% * 99.8656% (0.60 10.0 10.00 6.76 178.29) = 100.000% kept HA ALA 81 - HB3 TYR 22 12.09 +/- 0.74 0.028% * 0.0930% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA LEU 50 - HB3 TYR 22 11.12 +/- 0.61 0.045% * 0.0414% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 836 (5.25, 3.17, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.577, support = 6.76, residual support = 178.3: O T HA TYR 22 - HB2 TYR 22 2.72 +/- 0.04 99.974% * 99.8656% (0.58 10.0 10.00 6.76 178.29) = 100.000% kept HA ALA 81 - HB2 TYR 22 12.56 +/- 0.73 0.011% * 0.0930% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA LEU 50 - HB2 TYR 22 11.96 +/- 0.72 0.015% * 0.0414% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.25, 5.25, 54.49 ppm): 1 diagonal assignment: * HA TYR 22 - HA TYR 22 (0.99) kept Peak 838 (3.17, 5.25, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 6.76, residual support = 178.3: O T HB2 TYR 22 - HA TYR 22 2.72 +/- 0.04 100.000% *100.0000% (0.94 10.0 10.00 6.76 178.29) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 840 (4.44, 4.44, 57.08 ppm): 1 diagonal assignment: * HA TYR 77 - HA TYR 77 (0.96) kept Peak 841 (3.32, 4.44, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 4.07, residual support = 81.9: O T QB TYR 77 - HA TYR 77 2.53 +/- 0.03 99.790% * 99.7760% (0.92 10.0 10.00 4.07 81.90) = 100.000% kept HD2 ARG+ 74 - HA TYR 77 9.08 +/- 0.76 0.054% * 0.1025% (0.95 1.0 1.00 0.02 38.64) = 0.000% HA ARG+ 74 - HA TYR 77 7.75 +/- 0.35 0.128% * 0.0425% (0.39 1.0 1.00 0.02 38.64) = 0.000% HB2 HIS 80 - HA TYR 77 9.95 +/- 0.46 0.028% * 0.0790% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 842 (3.33, 3.33, 37.66 ppm): 1 diagonal assignment: * QB TYR 77 - QB TYR 77 (0.70) kept Peak 843 (4.44, 3.33, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 4.07, residual support = 81.9: O T HA TYR 77 - QB TYR 77 2.53 +/- 0.03 99.992% * 99.7502% (0.71 10.0 10.00 4.07 81.90) = 100.000% kept HA SER 103 - QB TYR 77 30.13 +/- 8.56 0.006% * 0.0585% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA MET 102 - QB TYR 77 28.65 +/- 7.55 0.002% * 0.0503% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - QB TYR 77 38.12 +/-10.56 0.000% * 0.0627% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - QB TYR 77 20.27 +/- 0.77 0.000% * 0.0319% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - QB TYR 77 51.25 +/-12.13 0.000% * 0.0463% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 844 (4.54, 4.54, 57.72 ppm): 3 diagonal assignments: * HA TYR 100 - HA TYR 100 (1.00) kept HA PHE 91 - HA PHE 91 (0.32) kept HA SER 45 - HA SER 45 (0.18) kept Peak 845 (2.88, 4.54, 57.72 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 4.74, residual support = 52.0: O T HB3 TYR 100 - HA TYR 100 2.97 +/- 0.14 98.702% * 99.1066% (1.00 10.0 10.00 4.74 51.95) = 100.000% kept HB2 ASP- 83 - HA SER 45 7.33 +/- 0.86 0.596% * 0.0188% (0.19 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA SER 45 7.47 +/- 1.00 0.632% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HB3 TYR 100 - HA PHE 91 20.11 +/- 4.48 0.004% * 0.4146% (0.42 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 83 - HA PHE 91 12.45 +/- 1.94 0.039% * 0.0318% (0.32 1.0 1.00 0.02 0.02) = 0.000% T HB3 TYR 100 - HA SER 45 21.29 +/- 6.27 0.004% * 0.2449% (0.25 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 83 - HA TYR 100 22.23 +/- 5.21 0.010% * 0.0759% (0.76 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA TYR 100 21.14 +/- 6.48 0.004% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 91 17.25 +/- 3.93 0.008% * 0.0142% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA TYR 100 35.63 +/- 8.18 0.000% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA PHE 91 27.44 +/- 4.15 0.000% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA SER 45 26.59 +/- 0.85 0.000% * 0.0076% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 846 (3.01, 4.54, 57.72 ppm): 15 chemical-shift based assignments, quality = 0.978, support = 4.26, residual support = 52.0: O T HB2 TYR 100 - HA TYR 100 2.74 +/- 0.19 95.279% * 98.9734% (0.98 10.0 10.00 4.26 51.95) = 99.999% kept HD3 ARG+ 47 - HA PHE 91 12.17 +/- 5.08 0.805% * 0.0307% (0.30 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA SER 45 5.77 +/- 1.38 3.715% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA SER 45 8.67 +/- 1.27 0.186% * 0.0181% (0.18 1.0 1.00 0.02 0.02) = 0.000% T HB2 TYR 100 - HA PHE 91 20.87 +/- 4.43 0.002% * 0.4141% (0.41 1.0 10.00 0.02 0.02) = 0.000% T HB2 TYR 100 - HA SER 45 22.00 +/- 6.05 0.002% * 0.2446% (0.24 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA PHE 91 15.40 +/- 2.71 0.007% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA TYR 100 21.51 +/- 4.63 0.001% * 0.0252% (0.25 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 24.71 +/- 4.09 0.000% * 0.0733% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 31.36 +/- 7.68 0.000% * 0.0531% (0.52 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA PHE 91 24.71 +/- 4.11 0.000% * 0.0290% (0.29 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA SER 45 21.60 +/- 1.22 0.000% * 0.0171% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 24.73 +/- 3.39 0.000% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA TYR 100 31.97 +/- 6.58 0.000% * 0.0694% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA SER 45 21.95 +/- 0.52 0.000% * 0.0131% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 847 (2.88, 2.88, 38.95 ppm): 1 diagonal assignment: * HB3 TYR 100 - HB3 TYR 100 (1.00) kept Peak 848 (3.00, 3.00, 38.95 ppm): 1 diagonal assignment: * HB2 TYR 100 - HB2 TYR 100 (1.00) kept Peak 849 (3.01, 2.88, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 52.0: O T HB2 TYR 100 - HB3 TYR 100 1.75 +/- 0.00 100.000% * 99.7772% (0.98 10.0 10.00 3.44 51.95) = 100.000% kept HE2 LYS+ 32 - HB3 TYR 100 21.61 +/- 5.63 0.000% * 0.0254% (0.25 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HB3 TYR 100 24.88 +/- 4.62 0.000% * 0.0739% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 TYR 100 31.41 +/- 7.43 0.000% * 0.0536% (0.53 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB3 TYR 100 32.03 +/- 6.42 0.000% * 0.0699% (0.69 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 850 (2.88, 3.00, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.44, residual support = 52.0: O T HB3 TYR 100 - HB2 TYR 100 1.75 +/- 0.00 100.000% * 99.8306% (0.99 10.0 10.00 3.44 51.95) = 100.000% kept HB2 ASP- 83 - HB2 TYR 100 23.13 +/- 5.48 0.000% * 0.0652% (0.65 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 TYR 100 21.82 +/- 7.35 0.000% * 0.0452% (0.45 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 TYR 100 32.73 +/- 7.73 0.000% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 TYR 100 36.36 +/- 8.18 0.000% * 0.0414% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.54, 2.88, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.74, residual support = 52.0: O T HA TYR 100 - HB3 TYR 100 2.97 +/- 0.14 99.980% * 98.2248% (1.00 10.0 10.00 4.74 51.95) = 100.000% kept T HA PHE 91 - HB3 TYR 100 20.11 +/- 4.48 0.004% * 0.7883% (0.80 1.0 10.00 0.02 0.02) = 0.000% T HA SER 45 - HB3 TYR 100 21.29 +/- 6.27 0.004% * 0.7523% (0.76 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 TYR 100 26.57 +/- 6.79 0.005% * 0.0715% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HB3 TYR 100 21.45 +/- 6.15 0.004% * 0.0336% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HB3 TYR 100 23.57 +/- 5.29 0.001% * 0.0854% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB3 TYR 100 28.23 +/- 6.78 0.001% * 0.0441% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 852 (4.54, 3.00, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.26, residual support = 52.0: O T HA TYR 100 - HB2 TYR 100 2.74 +/- 0.19 99.989% * 98.2248% (1.00 10.0 10.00 4.26 51.95) = 100.000% kept T HA PHE 91 - HB2 TYR 100 20.87 +/- 4.43 0.002% * 0.7883% (0.80 1.0 10.00 0.02 0.02) = 0.000% T HA SER 45 - HB2 TYR 100 22.00 +/- 6.05 0.002% * 0.7523% (0.76 1.0 10.00 0.02 0.02) = 0.000% HA THR 41 - HB2 TYR 100 21.94 +/- 6.09 0.004% * 0.0336% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 TYR 100 27.11 +/- 7.07 0.002% * 0.0715% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HB2 TYR 100 24.20 +/- 5.34 0.001% * 0.0854% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB2 TYR 100 28.81 +/- 6.96 0.000% * 0.0441% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 853 (4.42, 4.42, 59.02 ppm): 2 diagonal assignments: * HA TYR 107 - HA TYR 107 (0.85) kept HA SER 113 - HA SER 113 (0.59) kept Peak 854 (3.06, 4.42, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.31, residual support = 77.7: O T HB2 TYR 107 - HA TYR 107 2.74 +/- 0.19 99.998% * 98.4948% (0.92 10.0 10.00 4.31 77.65) = 100.000% kept T HB2 TYR 107 - HA SER 113 18.63 +/- 0.90 0.001% * 0.6351% (0.60 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASN 12 - HA TYR 107 37.72 +/-10.91 0.000% * 0.3360% (0.31 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 107 36.62 +/- 7.48 0.000% * 0.0854% (0.80 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASN 12 - HA SER 113 51.42 +/-13.42 0.000% * 0.2166% (0.20 1.0 10.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 107 39.95 +/- 8.06 0.000% * 0.0558% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA TYR 107 36.99 +/- 6.11 0.000% * 0.0518% (0.49 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA SER 113 53.53 +/-12.19 0.000% * 0.0360% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA SER 113 51.40 +/- 9.41 0.000% * 0.0551% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA SER 113 50.87 +/- 8.17 0.000% * 0.0334% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 855 (2.94, 4.42, 59.02 ppm): 22 chemical-shift based assignments, quality = 0.915, support = 4.31, residual support = 77.7: O T HB3 TYR 107 - HA TYR 107 2.98 +/- 0.15 99.991% * 98.0259% (0.91 10.0 10.00 4.31 77.65) = 100.000% kept T HB3 TYR 107 - HA SER 113 17.20 +/- 0.93 0.003% * 0.6321% (0.59 1.0 10.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA TYR 107 45.85 +/-11.66 0.003% * 0.0936% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 107 47.05 +/-14.35 0.001% * 0.0792% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 107 43.44 +/-12.84 0.000% * 0.0987% (0.92 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA SER 113 59.86 +/-14.69 0.001% * 0.0603% (0.56 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA SER 113 57.26 +/-11.74 0.000% * 0.1117% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA SER 113 54.98 +/-10.93 0.000% * 0.1117% (0.10 1.0 10.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA TYR 107 40.47 +/-14.72 0.000% * 0.0247% (0.23 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA TYR 107 35.83 +/- 7.16 0.000% * 0.0936% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA SER 113 57.56 +/-15.19 0.000% * 0.0636% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 107 38.50 +/- 7.59 0.000% * 0.0887% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA TYR 107 42.73 +/- 8.52 0.000% * 0.0173% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HA SER 113 54.33 +/-15.86 0.000% * 0.1590% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA SER 113 60.50 +/-16.88 0.000% * 0.0511% (0.48 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA SER 113 52.38 +/- 9.86 0.000% * 0.1117% (0.10 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA SER 113 50.40 +/- 9.74 0.000% * 0.0603% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA TYR 107 37.64 +/- 7.21 0.000% * 0.0173% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA TYR 107 36.92 +/- 6.35 0.000% * 0.0153% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HA SER 113 53.42 +/-10.03 0.000% * 0.0572% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA TYR 107 41.00 +/- 6.35 0.000% * 0.0173% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA SER 113 50.83 +/- 8.51 0.000% * 0.0098% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 856 (2.95, 2.95, 38.63 ppm): 1 diagonal assignment: * HB3 TYR 107 - HB3 TYR 107 (0.98) kept Peak 857 (3.06, 3.06, 38.63 ppm): 2 diagonal assignments: * HB2 TYR 107 - HB2 TYR 107 (0.98) kept HB2 ASN 12 - HB2 ASN 12 (0.07) kept Peak 858 (3.06, 2.95, 38.63 ppm): 5 chemical-shift based assignments, quality = 0.91, support = 4.0, residual support = 77.7: O T HB2 TYR 107 - HB3 TYR 107 1.75 +/- 0.00 100.000% * 99.1176% (0.91 10.0 10.00 4.00 77.65) = 100.000% kept T HB2 ASN 12 - HB3 TYR 107 38.57 +/-10.98 0.000% * 0.6079% (0.56 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 TYR 107 37.51 +/- 7.85 0.000% * 0.1064% (0.98 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB3 TYR 107 40.83 +/- 8.45 0.000% * 0.0860% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HB3 TYR 107 37.83 +/- 6.41 0.000% * 0.0821% (0.75 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 859 (2.95, 3.06, 38.63 ppm): 16 chemical-shift based assignments, quality = 0.984, support = 4.0, residual support = 77.7: O T HB3 TYR 107 - HB2 TYR 107 1.75 +/- 0.00 99.991% * 98.9778% (0.98 10.0 10.00 4.00 77.65) = 100.000% kept T HB3 PHE 91 - HB2 ASN 12 13.12 +/- 3.25 0.008% * 0.0432% (0.04 1.0 10.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 TYR 107 45.74 +/-11.70 0.000% * 0.0860% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 ASN 12 15.06 +/- 2.36 0.000% * 0.0192% (0.19 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASN 12 16.26 +/- 2.15 0.000% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASN 12 12.50 +/- 0.74 0.001% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASN 12 19.78 +/- 3.22 0.000% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 TYR 107 43.33 +/-12.63 0.000% * 0.0983% (0.98 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASN 12 19.73 +/- 1.82 0.000% * 0.0187% (0.19 1.0 1.00 0.02 0.02) = 0.000% T HB3 TYR 107 - HB2 ASN 12 38.57 +/-10.98 0.000% * 0.1934% (0.19 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 TYR 107 46.94 +/-14.08 0.000% * 0.0890% (0.88 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 ASN 12 21.25 +/- 1.97 0.000% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 91 - HB2 TYR 107 36.82 +/- 6.49 0.000% * 0.2208% (0.22 1.0 10.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 TYR 107 40.41 +/-14.44 0.000% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 TYR 107 35.68 +/- 7.50 0.000% * 0.0860% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 TYR 107 38.32 +/- 7.75 0.000% * 0.0957% (0.95 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 860 (7.07, 3.06, 38.63 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 4.46, residual support = 77.7: O QD TYR 107 - HB2 TYR 107 2.55 +/- 0.15 99.991% * 99.7258% (0.75 10.0 4.46 77.65) = 100.000% kept QD TYR 100 - HB2 ASN 12 21.49 +/- 5.60 0.007% * 0.0175% (0.13 1.0 0.02 0.02) = 0.000% QD TYR 100 - HB2 TYR 107 19.46 +/- 2.13 0.001% * 0.0896% (0.68 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - HB2 ASN 12 19.66 +/- 1.67 0.001% * 0.0241% (0.18 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - HB2 TYR 107 37.76 +/- 7.54 0.000% * 0.1234% (0.93 1.0 0.02 0.02) = 0.000% QD TYR 107 - HB2 ASN 12 34.32 +/- 9.86 0.000% * 0.0195% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 861 (4.42, 2.95, 38.63 ppm): 8 chemical-shift based assignments, quality = 0.966, support = 4.31, residual support = 77.7: O T HA TYR 107 - HB3 TYR 107 2.98 +/- 0.15 99.985% * 98.4590% (0.97 10.0 10.00 4.31 77.65) = 100.000% kept T HA SER 113 - HB3 TYR 107 17.20 +/- 0.93 0.003% * 1.0023% (0.98 1.0 10.00 0.02 0.02) = 0.000% HA SER 103 - HB3 TYR 107 14.65 +/- 0.95 0.008% * 0.0996% (0.98 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 70 - HB3 TYR 107 44.73 +/-10.37 0.002% * 0.1759% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA TYR 77 - HB3 TYR 107 44.43 +/-13.24 0.001% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB3 TYR 107 46.38 +/-12.54 0.000% * 0.0650% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 TYR 107 43.95 +/-10.04 0.000% * 0.0690% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 TYR 107 36.19 +/- 7.53 0.000% * 0.0950% (0.93 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.89, 1.89, 36.37 ppm): 1 diagonal assignment: * HG3 GLU- 3 - HG3 GLU- 3 (0.95) kept Peak 863 (2.19, 2.19, 36.37 ppm): 5 diagonal assignments: * HG2 GLU- 3 - HG2 GLU- 3 (0.95) kept QG GLU- 89 - QG GLU- 89 (0.78) kept QG GLU- 101 - QG GLU- 101 (0.74) kept QG GLU- 98 - QG GLU- 98 (0.52) kept HG3 GLU- 19 - HG3 GLU- 19 (0.17) kept Peak 864 (2.19, 1.89, 36.37 ppm): 13 chemical-shift based assignments, quality = 0.942, support = 3.86, residual support = 62.5: O HG2 GLU- 3 - HG3 GLU- 3 1.75 +/- 0.00 99.876% * 99.2072% (0.94 10.0 3.86 62.50) = 100.000% kept HB2 LEU 68 - HG3 GLU- 3 7.21 +/- 0.99 0.036% * 0.0898% (0.85 1.0 0.02 0.02) = 0.000% HB2 MET 26 - HG3 GLU- 3 8.35 +/- 1.65 0.022% * 0.0966% (0.92 1.0 0.02 0.02) = 0.000% HG LEU 68 - HG3 GLU- 3 8.38 +/- 1.41 0.017% * 0.0966% (0.92 1.0 0.02 0.02) = 0.000% HG2 PRO 23 - HG3 GLU- 3 7.97 +/- 1.84 0.050% * 0.0309% (0.29 1.0 0.02 2.62) = 0.000% HG3 GLU- 19 - HG3 GLU- 3 16.65 +/- 0.92 0.000% * 0.0898% (0.85 1.0 0.02 0.02) = 0.000% HB ILE 48 - HG3 GLU- 3 17.10 +/- 1.15 0.000% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HG3 GLU- 36 - HG3 GLU- 3 22.23 +/- 1.77 0.000% * 0.0727% (0.69 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HG3 GLU- 3 26.13 +/- 6.09 0.000% * 0.0727% (0.69 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HG3 GLU- 3 28.71 +/- 7.34 0.000% * 0.0801% (0.76 1.0 0.02 0.02) = 0.000% HB2 GLU- 36 - HG3 GLU- 3 20.83 +/- 1.59 0.000% * 0.0341% (0.32 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HG3 GLU- 3 27.03 +/- 2.59 0.000% * 0.0966% (0.92 1.0 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 GLU- 3 20.50 +/- 1.03 0.000% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 865 (4.22, 1.89, 36.37 ppm): 12 chemical-shift based assignments, quality = 0.821, support = 4.0, residual support = 62.3: O T HA GLU- 3 - HG3 GLU- 3 3.09 +/- 0.54 90.673% * 92.4614% (0.82 10.0 10.00 4.00 62.50) = 99.429% kept HA THR 2 - HG3 GLU- 3 5.83 +/- 0.86 7.564% * 6.3501% (0.32 1.0 1.00 3.49 24.59) = 0.570% kept HB THR 2 - HG3 GLU- 3 7.16 +/- 0.69 1.165% * 0.0925% (0.82 1.0 1.00 0.02 24.59) = 0.001% HA MET 26 - HG3 GLU- 3 9.56 +/- 1.81 0.572% * 0.0266% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 3 12.67 +/- 1.07 0.025% * 0.0329% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 GLU- 3 32.02 +/- 7.93 0.000% * 0.6035% (0.54 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 3 29.26 +/- 6.79 0.000% * 0.0925% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 3 28.48 +/- 1.49 0.000% * 0.1064% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 3 30.57 +/- 3.43 0.000% * 0.0925% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 3 28.67 +/- 5.80 0.000% * 0.0266% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 3 29.86 +/- 1.53 0.000% * 0.0144% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 3 67.35 +/-12.89 0.000% * 0.1008% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 866 (4.22, 2.19, 36.37 ppm): 60 chemical-shift based assignments, quality = 0.629, support = 3.56, residual support = 36.2: O T HA GLU- 101 - QG GLU- 101 2.37 +/- 0.44 67.304% * 35.2442% (0.48 10.0 10.00 3.00 16.55) = 57.335% kept O T HA GLU- 3 - HG2 GLU- 3 3.05 +/- 0.77 29.360% * 60.1108% (0.82 10.0 10.00 4.30 62.50) = 42.659% kept T HA GLU- 101 - QG GLU- 98 7.15 +/- 1.67 0.554% * 0.2703% (0.37 1.0 10.00 0.02 0.02) = 0.004% HA LYS+ 99 - QG GLU- 98 4.99 +/- 0.67 0.764% * 0.0414% (0.57 1.0 1.00 0.02 6.63) = 0.001% HA THR 2 - HG2 GLU- 3 5.20 +/- 0.85 1.023% * 0.0236% (0.32 1.0 1.00 0.02 24.59) = 0.001% HA LYS+ 99 - QG GLU- 101 6.90 +/- 1.20 0.299% * 0.0540% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - HG2 GLU- 3 6.35 +/- 0.95 0.215% * 0.0601% (0.82 1.0 1.00 0.02 24.59) = 0.000% T HA MET 26 - HG2 GLU- 3 10.24 +/- 1.94 0.027% * 0.1728% (0.24 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 89 18.78 +/- 5.83 0.055% * 0.0498% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 89 7.83 +/- 1.89 0.207% * 0.0078% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 89 9.37 +/- 1.65 0.027% * 0.0572% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 89 9.37 +/- 1.33 0.023% * 0.0498% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 19 26.31 +/- 8.83 0.050% * 0.0114% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 98 21.16 +/- 6.29 0.004% * 0.1190% (0.16 1.0 10.00 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 101 20.68 +/- 6.04 0.005% * 0.0621% (0.85 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - QG GLU- 89 21.91 +/- 5.61 0.001% * 0.3248% (0.45 1.0 10.00 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 98 16.81 +/- 5.76 0.004% * 0.0476% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 98 13.14 +/- 2.68 0.004% * 0.0414% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 19 9.44 +/- 2.05 0.036% * 0.0041% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 101 28.93 +/- 9.99 0.008% * 0.0192% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 98 10.91 +/- 1.53 0.009% * 0.0119% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 GLU- 19 29.17 +/-10.23 0.001% * 0.0746% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 3 - HG3 GLU- 19 16.42 +/- 0.72 0.001% * 0.1142% (0.16 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 101 29.15 +/- 7.66 0.000% * 0.5400% (0.74 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 101 18.13 +/- 3.70 0.001% * 0.0540% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 101 23.88 +/- 6.16 0.000% * 0.1552% (0.21 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 76 - HG2 GLU- 3 13.66 +/- 1.19 0.002% * 0.0214% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 98 26.76 +/- 6.38 0.000% * 0.4141% (0.57 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 89 14.13 +/- 1.70 0.002% * 0.0143% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 19 24.89 +/- 6.42 0.007% * 0.0033% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 98 17.02 +/- 5.47 0.003% * 0.0065% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - HG2 GLU- 3 32.82 +/- 8.17 0.000% * 0.3923% (0.54 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 101 16.14 +/- 1.86 0.001% * 0.0155% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 101 20.94 +/- 5.73 0.001% * 0.0084% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 89 28.08 +/- 2.57 0.000% * 0.4976% (0.68 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 98 26.12 +/- 7.38 0.001% * 0.0147% (0.20 1.0 1.00 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 89 23.09 +/- 2.13 0.000% * 0.1431% (0.20 1.0 10.00 0.02 0.02) = 0.000% T HA MET 26 - HG3 GLU- 19 17.89 +/- 0.58 0.000% * 0.0328% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 101 31.34 +/- 7.64 0.000% * 0.0540% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 GLU- 3 30.14 +/- 7.02 0.000% * 0.0601% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - HG3 GLU- 19 19.65 +/- 1.57 0.000% * 0.0114% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 19 25.04 +/- 4.68 0.000% * 0.0114% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 98 29.28 +/- 6.61 0.000% * 0.0414% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - HG3 GLU- 19 17.91 +/- 0.96 0.000% * 0.0045% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 89 23.50 +/- 3.66 0.000% * 0.0177% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG2 GLU- 3 29.72 +/- 1.57 0.000% * 0.0691% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 101 30.08 +/- 7.11 0.000% * 0.0212% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 98 27.89 +/- 6.12 0.000% * 0.0163% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 19 23.56 +/- 1.15 0.000% * 0.0131% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG2 GLU- 3 31.79 +/- 3.65 0.000% * 0.0601% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 89 31.60 +/- 2.87 0.000% * 0.0498% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 89 52.78 +/-12.08 0.000% * 0.0543% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG2 GLU- 3 29.76 +/- 5.99 0.000% * 0.0173% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 89 30.04 +/- 2.79 0.000% * 0.0196% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 101 38.65 +/- 3.85 0.000% * 0.0589% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG2 GLU- 3 31.14 +/- 1.61 0.000% * 0.0094% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 19 24.50 +/- 1.24 0.000% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 98 44.45 +/- 4.05 0.000% * 0.0452% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG2 GLU- 3 67.90 +/-12.95 0.000% * 0.0656% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 19 64.85 +/-14.60 0.000% * 0.0125% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 867 (1.79, 1.79, 30.54 ppm): 1 diagonal assignment: * QB GLU- 3 - QB GLU- 3 (0.98) kept Peak 868 (4.94, 4.94, 56.10 ppm): 1 diagonal assignment: * HA GLU- 19 - HA GLU- 19 (0.73) kept Peak 869 (1.81, 4.94, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 0.02, residual support = 0.02: HG LEU 35 - HA GLU- 19 8.39 +/- 1.37 58.135% * 23.3446% (0.66 0.02 0.02) = 61.997% kept HB2 LEU 35 - HA GLU- 19 9.44 +/- 0.82 28.455% * 23.3446% (0.66 0.02 0.02) = 30.346% kept HB3 MET 46 - HA GLU- 19 13.98 +/- 1.07 2.753% * 26.9723% (0.76 0.02 0.02) = 3.393% kept HB2 LEU 50 - HA GLU- 19 12.70 +/- 1.08 6.390% * 8.6262% (0.24 0.02 0.02) = 2.518% kept HG2 LYS+ 32 - HA GLU- 19 14.36 +/- 1.06 2.217% * 11.4900% (0.32 0.02 0.02) = 1.164% kept QB GLU- 3 - HA GLU- 19 14.93 +/- 0.43 2.050% * 6.2223% (0.18 0.02 0.02) = 0.583% kept Distance limit 4.18 A violated in 20 structures by 3.34 A, eliminated. Peak unassigned. Peak 870 (1.93, 4.94, 56.10 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 4.9, residual support = 108.5: O T HB3 GLU- 19 - HA GLU- 19 2.78 +/- 0.30 99.950% * 99.2350% (0.79 10.0 10.00 4.90 108.51) = 100.000% kept T QB GLU- 94 - HA GLU- 19 19.67 +/- 5.03 0.029% * 0.5233% (0.41 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLU- 19 15.00 +/- 1.11 0.005% * 0.0831% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HA GLU- 19 13.63 +/- 1.25 0.009% * 0.0197% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 19 18.91 +/- 1.83 0.001% * 0.0760% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 19 15.91 +/- 0.90 0.003% * 0.0221% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 19 19.98 +/- 1.95 0.001% * 0.0409% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 871 (2.00, 4.94, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 4.9, residual support = 108.5: O T HB2 GLU- 19 - HA GLU- 19 2.50 +/- 0.02 98.017% * 98.7833% (0.79 10.0 10.00 4.90 108.51) = 99.998% kept HB ILE 9 - HA GLU- 19 5.60 +/- 1.17 1.527% * 0.0886% (0.71 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 17 - HA GLU- 19 7.08 +/- 0.39 0.210% * 0.0599% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA GLU- 19 7.20 +/- 0.80 0.214% * 0.0195% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HG3 MET 46 - HA GLU- 19 13.81 +/- 1.40 0.004% * 0.6786% (0.54 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 19 11.46 +/- 0.95 0.012% * 0.0755% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA GLU- 19 13.64 +/- 0.69 0.004% * 0.0968% (0.77 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLU- 19 22.11 +/- 6.83 0.009% * 0.0195% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA GLU- 19 26.65 +/- 8.03 0.001% * 0.0953% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 19 17.58 +/- 2.17 0.001% * 0.0481% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 19 15.76 +/- 0.78 0.002% * 0.0195% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 19 57.78 +/-13.10 0.000% * 0.0152% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.27, 4.94, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 5.25, residual support = 108.5: O T HG2 GLU- 19 - HA GLU- 19 3.09 +/- 0.46 99.511% * 99.7650% (0.79 10.0 10.00 5.25 108.51) = 100.000% kept HB3 TYR 22 - HA GLU- 19 7.98 +/- 0.50 0.459% * 0.0865% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - HA GLU- 19 13.11 +/- 1.54 0.028% * 0.0685% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HA GLU- 19 19.98 +/- 1.43 0.002% * 0.0799% (0.63 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 873 (2.18, 4.94, 56.10 ppm): 11 chemical-shift based assignments, quality = 0.78, support = 4.9, residual support = 108.5: O T HG3 GLU- 19 - HA GLU- 19 3.30 +/- 0.57 98.428% * 97.1286% (0.78 10.0 10.00 4.90 108.51) = 99.998% kept QG GLU- 98 - HA GLU- 19 21.74 +/- 7.12 1.250% * 0.0961% (0.77 1.0 1.00 0.02 0.02) = 0.001% T QG GLU- 101 - HA GLU- 19 24.80 +/- 8.96 0.047% * 0.9778% (0.79 1.0 10.00 0.02 0.02) = 0.000% T HB ILE 48 - HA GLU- 19 14.15 +/- 1.16 0.023% * 0.4393% (0.35 1.0 10.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 19 11.74 +/- 1.37 0.098% * 0.0927% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 19 16.69 +/- 1.09 0.009% * 0.8789% (0.71 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 19 12.09 +/- 0.81 0.066% * 0.0971% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 19 13.39 +/- 0.56 0.032% * 0.0927% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 19 14.46 +/- 0.92 0.023% * 0.0673% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 19 15.28 +/- 1.15 0.017% * 0.0368% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA GLU- 19 19.15 +/- 3.88 0.006% * 0.0927% (0.74 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 874 (1.93, 1.93, 30.54 ppm): 2 diagonal assignments: * HB3 GLU- 19 - HB3 GLU- 19 (0.95) kept QB GLU- 94 - QB GLU- 94 (0.06) kept Peak 875 (2.00, 2.00, 30.54 ppm): 2 diagonal assignments: * HB2 GLU- 19 - HB2 GLU- 19 (0.95) kept HG3 MET 46 - HG3 MET 46 (0.34) kept Peak 876 (2.27, 2.27, 36.04 ppm): 1 diagonal assignment: * HG2 GLU- 19 - HG2 GLU- 19 (0.98) kept Peak 877 (2.19, 2.19, 36.04 ppm): 3 diagonal assignments: * HG3 GLU- 19 - HG3 GLU- 19 (0.98) kept HG2 GLU- 3 - HG2 GLU- 3 (0.38) kept QG GLU- 101 - QG GLU- 101 (0.19) kept Peak 878 (3.94, 3.94, 61.28 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (0.73) kept Peak 879 (1.96, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 5.63, residual support = 134.8: O T HB3 GLU- 36 - HA GLU- 36 2.35 +/- 0.09 99.558% * 98.7640% (0.72 10.0 10.00 5.63 134.84) = 100.000% kept HB2 MET 46 - HA GLU- 36 6.33 +/- 0.59 0.326% * 0.0953% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 36 7.39 +/- 0.50 0.112% * 0.0842% (0.61 1.0 1.00 0.02 4.27) = 0.000% T HG3 PRO 23 - HA GLU- 36 15.68 +/- 0.57 0.001% * 0.9876% (0.72 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 36 14.84 +/- 1.34 0.002% * 0.0378% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLU- 36 17.09 +/- 0.79 0.001% * 0.0311% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 880 (2.76, 3.94, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 6.15, residual support = 134.8: O T HG2 GLU- 36 - HA GLU- 36 3.82 +/- 0.24 99.649% * 99.8564% (0.73 10.0 10.00 6.15 134.84) = 100.000% kept QB ASN 88 - HA GLU- 36 11.78 +/- 2.29 0.329% * 0.0452% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 5 - HA GLU- 36 17.27 +/- 0.83 0.013% * 0.0570% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 6 - HA GLU- 36 18.37 +/- 0.95 0.009% * 0.0414% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.08 A, kept. Peak 881 (2.18, 3.94, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.454, support = 5.63, residual support = 134.8: O T HB2 GLU- 36 - HA GLU- 36 2.66 +/- 0.15 82.900% * 60.6740% (0.47 10.0 10.00 5.66 134.84) = 88.440% kept O T HG3 GLU- 36 - HA GLU- 36 3.56 +/- 0.24 17.051% * 38.5587% (0.30 10.0 10.00 5.36 134.84) = 11.560% kept QG GLU- 101 - HA GLU- 36 20.20 +/- 5.44 0.009% * 0.0930% (0.73 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 36 17.09 +/- 4.03 0.009% * 0.0905% (0.71 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA GLU- 36 14.02 +/- 2.43 0.007% * 0.0905% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 36 11.76 +/- 0.93 0.013% * 0.0386% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 36 14.27 +/- 0.57 0.004% * 0.0905% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 36 14.75 +/- 1.11 0.003% * 0.0905% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 36 15.42 +/- 1.11 0.002% * 0.0936% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 36 16.42 +/- 0.72 0.002% * 0.0936% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 36 22.58 +/- 1.73 0.000% * 0.0866% (0.68 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.76, 2.76, 37.66 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (0.98) kept Peak 883 (2.20, 2.20, 37.66 ppm): 1 diagonal assignment: * HG3 GLU- 36 - HG3 GLU- 36 (0.98) kept Peak 884 (2.21, 2.76, 37.66 ppm): 12 chemical-shift based assignments, quality = 0.977, support = 5.82, residual support = 134.8: O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.996% * 99.4860% (0.98 10.0 10.00 5.82 134.84) = 100.000% kept HB2 MET 26 - HG2 GLU- 36 13.26 +/- 0.94 0.001% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG2 GLU- 36 20.02 +/- 5.30 0.001% * 0.0308% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 36 14.88 +/- 1.03 0.000% * 0.0798% (0.78 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HG2 GLU- 36 16.14 +/- 4.46 0.001% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG2 GLU- 36 17.18 +/- 4.48 0.001% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG2 GLU- 36 14.95 +/- 1.25 0.000% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 36 16.49 +/- 2.21 0.000% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HG2 GLU- 36 17.56 +/- 1.32 0.000% * 0.0564% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 36 16.72 +/- 0.95 0.000% * 0.0410% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 GLU- 36 17.06 +/- 1.37 0.000% * 0.0410% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HG2 GLU- 36 21.95 +/- 2.09 0.000% * 0.0605% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.96, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.96, residual support = 134.8: O T HB3 GLU- 36 - HG2 GLU- 36 2.97 +/- 0.15 94.699% * 99.6515% (0.98 10.0 10.00 5.96 134.84) = 99.995% kept HB2 LYS+ 33 - HG2 GLU- 36 5.09 +/- 0.71 5.176% * 0.0896% (0.88 1.0 1.00 0.02 4.27) = 0.005% HB2 MET 46 - HG2 GLU- 36 9.32 +/- 0.56 0.112% * 0.0896% (0.88 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HG2 GLU- 36 14.35 +/- 1.03 0.009% * 0.0997% (0.98 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 GLU- 36 17.71 +/- 1.35 0.002% * 0.0448% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 GLU- 36 17.68 +/- 0.90 0.002% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.96, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.12, residual support = 134.8: O HB3 GLU- 36 - HG3 GLU- 36 2.55 +/- 0.19 98.952% * 97.9829% (0.98 10.0 1.00 5.12 134.84) = 99.999% kept HB2 LYS+ 33 - HG3 GLU- 36 6.36 +/- 0.77 0.990% * 0.0881% (0.88 1.0 1.00 0.02 4.27) = 0.001% T HB2 MET 46 - HG3 GLU- 36 9.32 +/- 0.64 0.053% * 0.8807% (0.88 1.0 10.00 0.02 0.02) = 0.000% T HG3 PRO 23 - HG3 GLU- 36 15.61 +/- 1.14 0.003% * 0.9798% (0.98 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG3 GLU- 36 17.75 +/- 1.22 0.001% * 0.0440% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 GLU- 36 18.74 +/- 0.89 0.001% * 0.0245% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.76, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 5.82, residual support = 134.8: O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.999% * 99.8503% (0.98 10.0 10.00 5.82 134.84) = 100.000% kept QB ASN 88 - HG3 GLU- 36 14.01 +/- 2.19 0.001% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 5 - HG3 GLU- 36 18.83 +/- 1.30 0.000% * 0.0486% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 6 - HG3 GLU- 36 20.04 +/- 1.21 0.000% * 0.0486% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 888 (3.94, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 5.36, residual support = 134.8: O T HA GLU- 36 - HG3 GLU- 36 3.56 +/- 0.24 99.720% * 99.3121% (0.95 10.0 10.00 5.36 134.84) = 100.000% kept T HD3 PRO 23 - HG3 GLU- 36 14.19 +/- 1.10 0.033% * 0.4231% (0.40 1.0 10.00 0.02 0.02) = 0.000% QA GLY 86 - HG3 GLU- 36 11.87 +/- 2.15 0.176% * 0.0747% (0.71 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HG3 GLU- 36 14.87 +/- 1.86 0.028% * 0.0973% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA LEU 28 - HG3 GLU- 36 13.37 +/- 0.66 0.042% * 0.0541% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 GLU- 36 24.15 +/- 0.99 0.001% * 0.0386% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.12 A, kept. Peak 889 (3.94, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 6.15, residual support = 134.8: O T HA GLU- 36 - HG2 GLU- 36 3.82 +/- 0.24 99.610% * 99.7170% (0.98 10.0 10.00 6.15 134.84) = 100.000% kept QA GLY 86 - HG2 GLU- 36 12.55 +/- 2.24 0.173% * 0.0606% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA LEU 28 - HG2 GLU- 36 12.24 +/- 0.73 0.107% * 0.0647% (0.63 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HG2 GLU- 36 15.42 +/- 1.91 0.034% * 0.0991% (0.97 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - HG2 GLU- 36 12.99 +/- 1.01 0.075% * 0.0308% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HG2 GLU- 36 23.38 +/- 0.96 0.002% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.30 A, kept. Peak 890 (2.17, 2.17, 30.22 ppm): 1 diagonal assignment: * HB2 GLU- 36 - HB2 GLU- 36 (0.91) kept Peak 891 (1.97, 1.97, 30.22 ppm): 1 diagonal assignment: * HB3 GLU- 36 - HB3 GLU- 36 (0.91) kept Peak 892 (2.76, 2.17, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 6.13, residual support = 134.8: O HG2 GLU- 36 - HB2 GLU- 36 2.49 +/- 0.14 99.984% * 99.8341% (0.89 10.0 6.13 134.84) = 100.000% kept QB ASN 88 - HB2 GLU- 36 12.60 +/- 1.80 0.015% * 0.0659% (0.59 1.0 0.02 0.02) = 0.000% HB2 TYR 5 - HB2 GLU- 36 17.25 +/- 0.87 0.001% * 0.0382% (0.34 1.0 0.02 0.02) = 0.000% HB2 ASP- 6 - HB2 GLU- 36 19.00 +/- 0.74 0.001% * 0.0618% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.76, 1.97, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 5.96, residual support = 134.8: O T HG2 GLU- 36 - HB3 GLU- 36 2.97 +/- 0.15 99.942% * 99.8341% (0.89 10.0 10.00 5.96 134.84) = 100.000% kept QB ASN 88 - HB3 GLU- 36 12.18 +/- 1.94 0.055% * 0.0659% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 5 - HB3 GLU- 36 18.60 +/- 0.85 0.002% * 0.0382% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 6 - HB3 GLU- 36 20.11 +/- 0.83 0.001% * 0.0618% (0.55 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 894 (3.94, 1.97, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 5.63, residual support = 134.8: O T HA GLU- 36 - HB3 GLU- 36 2.35 +/- 0.09 99.943% * 99.4410% (0.90 10.0 10.00 5.63 134.84) = 100.000% kept QA GLY 86 - HB3 GLU- 36 10.17 +/- 2.11 0.045% * 0.0604% (0.55 1.0 1.00 0.02 0.02) = 0.000% T HD3 PRO 23 - HB3 GLU- 36 14.62 +/- 0.46 0.002% * 0.3076% (0.28 1.0 10.00 0.02 0.02) = 0.000% QA GLY 87 - HB3 GLU- 36 13.05 +/- 1.70 0.005% * 0.0988% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA LEU 28 - HB3 GLU- 36 12.49 +/- 0.63 0.005% * 0.0645% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 GLU- 36 23.69 +/- 0.78 0.000% * 0.0277% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 895 (3.94, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 5.66, residual support = 134.8: O T HA GLU- 36 - HB2 GLU- 36 2.66 +/- 0.15 99.918% * 99.7170% (0.90 10.0 10.00 5.66 134.84) = 100.000% kept QA GLY 86 - HB2 GLU- 36 11.11 +/- 2.21 0.045% * 0.0606% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA LEU 28 - HB2 GLU- 36 11.01 +/- 0.46 0.022% * 0.0647% (0.59 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HB2 GLU- 36 13.76 +/- 1.80 0.007% * 0.0991% (0.90 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - HB2 GLU- 36 13.11 +/- 0.46 0.008% * 0.0308% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 GLU- 36 22.59 +/- 0.70 0.000% * 0.0278% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.97, 2.17, 30.22 ppm): 7 chemical-shift based assignments, quality = 0.904, support = 5.47, residual support = 134.8: O T HB3 GLU- 36 - HB2 GLU- 36 1.75 +/- 0.00 99.719% * 99.4968% (0.90 10.0 10.00 5.47 134.84) = 100.000% kept HB2 LYS+ 33 - HB2 GLU- 36 5.03 +/- 0.68 0.256% * 0.0943% (0.86 1.0 1.00 0.02 4.27) = 0.000% HB2 MET 46 - HB2 GLU- 36 7.20 +/- 0.61 0.024% * 0.0833% (0.76 1.0 1.00 0.02 0.02) = 0.000% T HB3 MET 26 - HB2 GLU- 36 12.01 +/- 0.53 0.001% * 0.1539% (0.14 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 23 - HB2 GLU- 36 14.58 +/- 0.53 0.000% * 0.0995% (0.90 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 GLU- 36 16.83 +/- 1.23 0.000% * 0.0525% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 36 16.41 +/- 0.74 0.000% * 0.0197% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 897 (2.17, 1.97, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.888, support = 5.47, residual support = 134.8: O T HB2 GLU- 36 - HB3 GLU- 36 1.75 +/- 0.00 99.995% * 98.2673% (0.89 10.0 10.00 5.47 134.84) = 100.000% kept T HB2 MET 26 - HB3 GLU- 36 14.70 +/- 0.49 0.000% * 0.6081% (0.55 1.0 10.00 0.02 0.02) = 0.000% QG GLU- 101 - HB3 GLU- 36 19.80 +/- 5.41 0.002% * 0.0837% (0.76 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 68 - HB3 GLU- 36 15.63 +/- 1.07 0.000% * 0.6081% (0.55 1.0 10.00 0.02 0.02) = 0.000% QG GLU- 98 - HB3 GLU- 36 16.71 +/- 4.49 0.001% * 0.0899% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HB3 GLU- 36 12.49 +/- 0.86 0.001% * 0.0837% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HB3 GLU- 36 14.48 +/- 1.94 0.000% * 0.0608% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HB3 GLU- 36 17.39 +/- 0.83 0.000% * 0.0728% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 GLU- 36 17.49 +/- 1.06 0.000% * 0.0728% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HB3 GLU- 36 23.37 +/- 1.76 0.000% * 0.0527% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 898 (4.89, 4.89, 55.13 ppm): 1 diagonal assignment: * HA GLU- 60 - HA GLU- 60 (0.94) kept Peak 899 (2.34, 4.89, 55.13 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.0, residual support = 76.1: O T HG2 GLU- 60 - HA GLU- 60 3.68 +/- 0.35 100.000% *100.0000% (0.87 10.0 10.00 4.00 76.06) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.06 A, kept. Peak 900 (2.01, 4.89, 55.13 ppm): 14 chemical-shift based assignments, quality = 0.938, support = 4.0, residual support = 76.1: O T HG3 GLU- 60 - HA GLU- 60 3.17 +/- 0.46 87.360% * 99.1626% (0.94 10.0 10.00 4.00 76.06) = 99.996% kept HG3 GLN 49 - HA GLU- 60 6.47 +/- 2.02 12.016% * 0.0223% (0.21 1.0 1.00 0.02 5.95) = 0.003% HB ILE 79 - HA GLU- 60 9.10 +/- 1.59 0.441% * 0.0765% (0.72 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 60 11.14 +/- 1.94 0.089% * 0.0981% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 60 14.46 +/- 2.71 0.023% * 0.0836% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA GLU- 60 13.23 +/- 1.44 0.029% * 0.0449% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 60 14.90 +/- 1.26 0.013% * 0.0946% (0.90 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA GLU- 60 15.27 +/- 1.74 0.012% * 0.0607% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA GLU- 60 17.79 +/- 1.95 0.005% * 0.0566% (0.54 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA GLU- 60 19.52 +/- 4.65 0.006% * 0.0375% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLU- 60 21.87 +/- 4.89 0.003% * 0.0765% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA GLU- 60 21.62 +/- 5.58 0.003% * 0.0449% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA GLU- 60 27.34 +/- 4.92 0.000% * 0.0726% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 60 57.91 +/-12.63 0.000% * 0.0687% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.87, 4.89, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.946, support = 4.36, residual support = 76.1: O T QB GLU- 60 - HA GLU- 60 2.25 +/- 0.09 99.815% * 98.9642% (0.95 10.0 10.00 4.36 76.06) = 100.000% kept HB2 LYS+ 58 - HA GLU- 60 7.21 +/- 0.65 0.111% * 0.0888% (0.85 1.0 1.00 0.02 1.15) = 0.000% QB LYS+ 32 - HA GLU- 60 8.74 +/- 1.39 0.052% * 0.0521% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HA GLU- 60 11.52 +/- 1.95 0.010% * 0.0521% (0.50 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 60 15.15 +/- 4.41 0.006% * 0.0600% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 60 13.74 +/- 1.58 0.003% * 0.0987% (0.94 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HA GLU- 60 16.37 +/- 2.98 0.001% * 0.0560% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 60 16.37 +/- 1.70 0.001% * 0.0680% (0.65 1.0 1.00 0.02 0.02) = 0.000% T QB GLU- 101 - HA GLU- 60 24.94 +/- 4.96 0.000% * 0.4437% (0.42 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 60 20.74 +/- 4.70 0.000% * 0.0827% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLU- 60 17.26 +/- 2.05 0.001% * 0.0338% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 902 (2.34, 2.34, 37.01 ppm): 1 diagonal assignment: * HG2 GLU- 60 - HG2 GLU- 60 (0.57) kept Peak 903 (2.02, 2.02, 37.01 ppm): 1 diagonal assignment: * HG3 GLU- 60 - HG3 GLU- 60 (0.46) kept Peak 904 (2.34, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.513, support = 4.0, residual support = 76.1: O T HG2 GLU- 60 - HG3 GLU- 60 1.75 +/- 0.00 100.000% *100.0000% (0.51 10.0 10.00 4.00 76.06) = 100.000% kept Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.02, 2.34, 37.01 ppm): 14 chemical-shift based assignments, quality = 0.567, support = 4.0, residual support = 76.1: O T HG3 GLU- 60 - HG2 GLU- 60 1.75 +/- 0.00 97.998% * 99.1426% (0.57 10.0 10.00 4.00 76.06) = 99.999% kept HG3 GLN 49 - HG2 GLU- 60 7.19 +/- 3.17 1.988% * 0.0341% (0.20 1.0 1.00 0.02 5.95) = 0.001% HB ILE 79 - HG2 GLU- 60 10.69 +/- 2.26 0.007% * 0.0897% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG2 GLU- 60 10.90 +/- 2.31 0.004% * 0.0897% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HG2 GLU- 60 15.39 +/- 3.39 0.001% * 0.0687% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLU- 60 15.56 +/- 1.56 0.000% * 0.0836% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG2 GLU- 60 16.11 +/- 2.41 0.000% * 0.0764% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG2 GLU- 60 14.18 +/- 1.91 0.001% * 0.0309% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG2 GLU- 60 19.24 +/- 5.96 0.000% * 0.0526% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLU- 60 21.14 +/- 6.68 0.000% * 0.0607% (0.35 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLU- 60 21.45 +/- 5.16 0.000% * 0.0897% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 GLU- 60 19.33 +/- 2.59 0.000% * 0.0411% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLU- 60 57.03 +/-12.70 0.000% * 0.0836% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG2 GLU- 60 26.79 +/- 4.91 0.000% * 0.0566% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.86, 2.34, 37.01 ppm): 12 chemical-shift based assignments, quality = 0.552, support = 4.36, residual support = 76.1: O T QB GLU- 60 - HG2 GLU- 60 2.28 +/- 0.13 99.662% * 99.0586% (0.55 10.0 10.00 4.36 76.06) = 100.000% kept HB2 LYS+ 58 - HG2 GLU- 60 9.41 +/- 1.24 0.038% * 0.1006% (0.56 1.0 1.00 0.02 1.15) = 0.000% HB2 LEU 50 - HG2 GLU- 60 7.87 +/- 1.84 0.203% * 0.0180% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 32 - HG2 GLU- 60 9.02 +/- 1.66 0.047% * 0.0705% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HG2 GLU- 60 11.44 +/- 2.91 0.022% * 0.0705% (0.39 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HG2 GLU- 60 14.63 +/- 5.21 0.021% * 0.0460% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 GLU- 60 15.01 +/- 2.67 0.003% * 0.0971% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 GLU- 60 17.54 +/- 4.07 0.001% * 0.0745% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HG2 GLU- 60 16.43 +/- 2.59 0.001% * 0.0540% (0.30 1.0 1.00 0.02 0.02) = 0.000% T QB GLU- 101 - HG2 GLU- 60 24.47 +/- 4.66 0.000% * 0.3168% (0.18 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 98 - HG2 GLU- 60 20.24 +/- 5.36 0.001% * 0.0705% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLU- 60 18.82 +/- 2.60 0.000% * 0.0229% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.87, 2.02, 37.01 ppm): 11 chemical-shift based assignments, quality = 0.514, support = 4.36, residual support = 76.1: O QB GLU- 60 - HG3 GLU- 60 2.43 +/- 0.12 99.826% * 99.3610% (0.51 10.0 4.36 76.06) = 100.000% kept QB LYS+ 32 - HG3 GLU- 60 8.58 +/- 1.58 0.089% * 0.0523% (0.27 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 GLU- 60 9.63 +/- 0.89 0.034% * 0.0891% (0.46 1.0 0.02 1.15) = 0.000% QB GLU- 89 - HG3 GLU- 60 14.41 +/- 4.94 0.023% * 0.0603% (0.31 1.0 0.02 0.02) = 0.000% HB VAL 82 - HG3 GLU- 60 11.40 +/- 2.46 0.021% * 0.0523% (0.27 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG3 GLU- 60 14.98 +/- 2.20 0.003% * 0.0991% (0.51 1.0 0.02 0.02) = 0.000% HB VAL 39 - HG3 GLU- 60 16.18 +/- 2.50 0.002% * 0.0683% (0.35 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 GLU- 60 17.76 +/- 3.59 0.002% * 0.0563% (0.29 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HG3 GLU- 60 20.01 +/- 5.47 0.001% * 0.0830% (0.43 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 GLU- 60 18.78 +/- 2.32 0.001% * 0.0339% (0.18 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HG3 GLU- 60 24.27 +/- 4.86 0.000% * 0.0445% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 908 (4.90, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.504, support = 4.0, residual support = 76.1: O T HA GLU- 60 - HG3 GLU- 60 3.17 +/- 0.46 100.000% *100.0000% (0.50 10.0 10.00 4.00 76.06) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 909 (4.90, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 4.0, residual support = 76.1: O T HA GLU- 60 - HG2 GLU- 60 3.68 +/- 0.35 100.000% *100.0000% (0.56 10.0 10.00 4.00 76.06) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.02 A, kept. Peak 910 (1.87, 1.87, 30.87 ppm): 2 diagonal assignments: * QB GLU- 60 - QB GLU- 60 (0.96) kept QB GLU- 101 - QB GLU- 101 (0.10) kept Peak 911 (2.34, 1.87, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.36, residual support = 76.1: O T HG2 GLU- 60 - QB GLU- 60 2.28 +/- 0.13 100.000% * 99.7175% (0.92 10.0 10.00 4.36 76.06) = 100.000% kept T HG2 GLU- 60 - QB GLU- 101 24.47 +/- 4.66 0.000% * 0.2825% (0.26 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 912 (4.84, 4.84, 59.99 ppm): 1 diagonal assignment: * HA THR 10 - HA THR 10 (0.77) kept Peak 913 (1.01, 4.84, 59.99 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 50.4: O T QG2 THR 10 - HA THR 10 2.70 +/- 0.34 92.063% * 99.4341% (0.79 10.0 10.00 3.96 50.36) = 99.992% kept QG1 VAL 43 - HA THR 10 4.90 +/- 1.55 7.417% * 0.0863% (0.68 1.0 1.00 0.02 0.02) = 0.007% T QG2 THR 41 - HA THR 10 8.10 +/- 1.98 0.270% * 0.1969% (0.16 1.0 10.00 0.02 0.02) = 0.001% QG1 VAL 38 - HA THR 10 7.84 +/- 1.12 0.230% * 0.0941% (0.74 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 62 - HA THR 10 12.21 +/- 1.65 0.021% * 0.0892% (0.70 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 106 - HA THR 10 31.67 +/- 7.62 0.000% * 0.0995% (0.79 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 914 (4.55, 4.84, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.779, support = 3.0, residual support = 50.4: O T HB THR 10 - HA THR 10 2.92 +/- 0.21 99.850% * 99.7033% (0.78 10.0 10.00 3.00 50.36) = 100.000% kept HA SER 45 - HA THR 10 11.38 +/- 1.78 0.050% * 0.0529% (0.41 1.0 1.00 0.02 1.13) = 0.000% HA LYS+ 20 - HA THR 10 11.14 +/- 0.91 0.035% * 0.0490% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - HA THR 10 15.68 +/- 3.12 0.018% * 0.0570% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HA THR 10 11.59 +/- 1.76 0.042% * 0.0176% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA TYR 100 - HA THR 10 23.58 +/- 5.37 0.001% * 0.0952% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HA THR 10 16.70 +/- 0.81 0.003% * 0.0251% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.55, 4.55, 29.90 ppm): 1 diagonal assignment: * HB THR 10 - HB THR 10 (1.00) kept Peak 916 (1.01, 4.55, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 3.96, residual support = 50.4: O T QG2 THR 10 - HB THR 10 2.16 +/- 0.01 86.230% * 99.4341% (1.00 10.0 10.00 3.96 50.36) = 99.986% kept QG1 VAL 43 - HB THR 10 4.34 +/- 2.10 13.372% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.013% T QG2 THR 41 - HB THR 10 7.29 +/- 2.18 0.253% * 0.1969% (0.20 1.0 10.00 0.02 0.02) = 0.001% QG1 VAL 38 - HB THR 10 7.30 +/- 1.96 0.140% * 0.0941% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 62 - HB THR 10 12.91 +/- 2.67 0.005% * 0.0892% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 106 - HB THR 10 31.57 +/- 7.70 0.000% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.50, 4.50, 30.87 ppm): 1 diagonal assignment: * HB THR 11 - HB THR 11 (0.53) kept Peak 918 (5.12, 4.50, 30.87 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.79, residual support = 39.2: O T HA THR 11 - HB THR 11 2.63 +/- 0.11 99.896% * 99.8686% (0.73 10.0 10.00 3.79 39.16) = 100.000% kept HA MET 46 - HB THR 11 9.01 +/- 1.22 0.098% * 0.0866% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA PHE 51 - HB THR 11 14.62 +/- 2.50 0.006% * 0.0448% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 919 (1.10, 4.50, 30.87 ppm): 9 chemical-shift based assignments, quality = 0.718, support = 3.83, residual support = 39.1: O T QG2 THR 11 - HB THR 11 2.15 +/- 0.01 91.334% * 77.0326% (0.72 10.0 10.00 3.84 39.16) = 99.767% kept QG2 THR 10 - HB THR 11 4.98 +/- 0.37 0.701% * 21.4747% (0.67 1.0 1.00 6.00 61.58) = 0.213% T QG2 THR 14 - HB THR 11 5.43 +/- 1.69 7.913% * 0.1730% (0.16 1.0 10.00 0.02 15.72) = 0.019% T HG3 LYS+ 20 - HB THR 11 11.49 +/- 1.64 0.006% * 0.7352% (0.69 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HB THR 11 12.90 +/- 1.44 0.003% * 0.2917% (0.27 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 11 10.48 +/- 3.26 0.041% * 0.0120% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 11 13.13 +/- 1.12 0.002% * 0.0750% (0.70 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 11 21.73 +/- 1.61 0.000% * 0.1938% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 11 17.96 +/- 1.33 0.000% * 0.0120% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 920 (5.12, 5.12, 59.66 ppm): 1 diagonal assignment: * HA THR 11 - HA THR 11 (0.92) kept Peak 921 (4.50, 5.12, 59.66 ppm): 9 chemical-shift based assignments, quality = 0.524, support = 3.79, residual support = 39.2: O T HB THR 11 - HA THR 11 2.63 +/- 0.11 98.019% * 99.0095% (0.52 10.0 10.00 3.79 39.16) = 99.997% kept HA THR 14 - HA THR 11 6.02 +/- 1.06 1.142% * 0.1688% (0.89 1.0 1.00 0.02 15.72) = 0.002% HA ALA 13 - HA THR 11 5.96 +/- 0.31 0.771% * 0.1201% (0.64 1.0 1.00 0.02 9.65) = 0.001% HA ASP- 90 - HA THR 11 15.03 +/- 3.81 0.010% * 0.1745% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HA THR 11 15.78 +/- 3.30 0.010% * 0.1270% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HA THR 11 10.70 +/- 1.49 0.030% * 0.0346% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 11 12.13 +/- 1.58 0.014% * 0.0540% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HA THR 11 16.86 +/- 3.12 0.003% * 0.1654% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HA THR 11 19.31 +/- 3.82 0.002% * 0.1461% (0.77 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 922 (1.10, 5.12, 59.66 ppm): 9 chemical-shift based assignments, quality = 0.914, support = 3.69, residual support = 40.1: O T QG2 THR 11 - HA THR 11 2.32 +/- 0.32 81.790% * 75.7759% (0.92 10.0 10.00 3.56 39.16) = 95.971% kept QG2 THR 10 - HA THR 11 3.38 +/- 0.38 10.841% * 23.9897% (0.85 1.0 1.00 6.81 61.58) = 4.027% kept QG2 THR 14 - HA THR 11 4.59 +/- 1.39 7.325% * 0.0170% (0.21 1.0 1.00 0.02 15.72) = 0.002% HG3 LYS+ 20 - HA THR 11 10.73 +/- 1.14 0.015% * 0.0723% (0.87 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 11 12.20 +/- 1.23 0.009% * 0.0738% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 11 12.17 +/- 0.98 0.007% * 0.0287% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 11 10.91 +/- 2.32 0.014% * 0.0118% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 11 17.62 +/- 0.98 0.001% * 0.0118% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HA THR 11 21.50 +/- 1.23 0.000% * 0.0191% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 923 (1.10, 1.10, 62.58 ppm): 1 diagonal assignment: * QG2 THR 11 - QG2 THR 11 (1.00) kept Peak 924 (5.12, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.56, residual support = 39.2: O T HA THR 11 - QG2 THR 11 2.32 +/- 0.32 99.838% * 99.8686% (1.00 10.0 10.00 3.56 39.16) = 100.000% kept HA MET 46 - QG2 THR 11 8.21 +/- 0.85 0.152% * 0.0866% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA PHE 51 - QG2 THR 11 12.04 +/- 1.96 0.010% * 0.0448% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.02, 1.02, 22.78 ppm): 1 diagonal assignment: * QG2 THR 10 - QG2 THR 10 (0.19) kept Peak 926 (4.50, 4.50, 60.31 ppm): 2 diagonal assignments: * HA THR 14 - HA THR 14 (0.83) kept HA THR 41 - HA THR 41 (0.02) kept Peak 927 (4.16, 4.50, 60.31 ppm): 18 chemical-shift based assignments, quality = 0.797, support = 3.57, residual support = 41.1: O T HB THR 14 - HA THR 14 2.87 +/- 0.29 84.954% * 99.2441% (0.80 10.0 10.00 3.57 41.08) = 99.998% kept HA LEU 37 - HA THR 41 6.17 +/- 1.88 14.781% * 0.0104% (0.08 1.0 1.00 0.02 0.16) = 0.002% HA GLU- 89 - HA THR 14 14.09 +/- 5.08 0.077% * 0.0941% (0.76 1.0 1.00 0.02 0.02) = 0.000% T HB THR 14 - HA THR 41 11.29 +/- 1.63 0.046% * 0.1097% (0.09 1.0 10.00 0.02 0.02) = 0.000% HA LEU 37 - HA THR 14 12.62 +/- 2.29 0.022% * 0.0941% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - HA THR 14 12.83 +/- 1.53 0.012% * 0.1049% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 98 - HA THR 41 19.16 +/- 6.03 0.027% * 0.0115% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - HA THR 41 12.01 +/- 1.22 0.021% * 0.0116% (0.09 1.0 1.00 0.02 3.47) = 0.000% HA GLU- 98 - HA THR 14 22.55 +/- 6.59 0.002% * 0.1040% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - HA THR 41 15.42 +/- 3.21 0.011% * 0.0104% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HA THR 14 14.72 +/- 1.66 0.005% * 0.0208% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HA THR 41 10.78 +/- 1.53 0.042% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 14 24.70 +/- 1.24 0.000% * 0.0234% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 41 26.04 +/- 1.27 0.000% * 0.0026% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 14 64.25 +/-16.25 0.000% * 0.1012% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 14 57.09 +/-14.79 0.000% * 0.0394% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 41 61.89 +/-12.66 0.000% * 0.0112% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 41 54.62 +/-11.04 0.000% * 0.0044% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.04 A, kept. Peak 928 (1.12, 4.50, 60.31 ppm): 18 chemical-shift based assignments, quality = 0.797, support = 3.21, residual support = 41.1: O T QG2 THR 14 - HA THR 14 2.57 +/- 0.27 97.016% * 96.2049% (0.80 10.0 10.00 3.21 41.08) = 99.994% kept T QG2 THR 11 - HA THR 14 5.97 +/- 0.45 0.892% * 0.4560% (0.38 1.0 10.00 0.02 15.72) = 0.004% QG2 THR 10 - HA THR 14 5.91 +/- 1.78 1.683% * 0.0895% (0.74 1.0 1.00 0.02 6.26) = 0.002% T QG2 THR 14 - HA THR 41 9.35 +/- 1.52 0.064% * 0.1064% (0.09 1.0 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA THR 14 12.75 +/- 0.63 0.009% * 0.5758% (0.48 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 11 - HA THR 41 10.03 +/- 1.78 0.080% * 0.0504% (0.04 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA THR 14 14.80 +/- 0.79 0.004% * 1.0170% (0.84 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 41 8.26 +/- 1.99 0.233% * 0.0099% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 14 14.49 +/- 1.70 0.004% * 0.0882% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA THR 41 15.43 +/- 1.85 0.003% * 0.1124% (0.09 1.0 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA THR 41 14.76 +/- 1.75 0.004% * 0.0637% (0.05 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 2 - HA THR 14 24.48 +/- 1.47 0.000% * 0.9815% (0.81 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 14 16.66 +/- 1.42 0.002% * 0.0254% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 14 22.03 +/- 0.93 0.000% * 0.0882% (0.73 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 2 - HA THR 41 24.40 +/- 2.38 0.000% * 0.1085% (0.09 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 41 13.33 +/- 1.05 0.006% * 0.0028% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 41 19.99 +/- 2.09 0.001% * 0.0098% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 41 21.85 +/- 1.35 0.000% * 0.0098% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.02 A, kept. Peak 929 (4.17, 4.17, 29.57 ppm): 1 diagonal assignment: * HB THR 14 - HB THR 14 (0.98) kept Peak 930 (1.12, 4.17, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.937, support = 3.88, residual support = 40.8: O T QG2 THR 14 - HB THR 14 2.17 +/- 0.01 91.878% * 83.7365% (0.94 10.0 10.00 3.88 41.08) = 99.279% kept QG2 THR 10 - HB THR 14 4.84 +/- 2.02 3.701% * 15.0552% (0.87 1.0 1.00 3.87 6.26) = 0.719% kept QG2 THR 11 - HB THR 14 3.99 +/- 0.81 4.404% * 0.0397% (0.44 1.0 1.00 0.02 15.72) = 0.002% HG3 LYS+ 20 - HB THR 14 10.56 +/- 0.65 0.008% * 0.0501% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 14 12.13 +/- 2.00 0.005% * 0.0768% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 14 12.54 +/- 0.84 0.003% * 0.0885% (0.99 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 14 22.46 +/- 1.56 0.000% * 0.8543% (0.96 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 14 15.10 +/- 1.47 0.001% * 0.0221% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 14 19.68 +/- 1.26 0.000% * 0.0768% (0.86 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.50, 4.17, 29.57 ppm): 10 chemical-shift based assignments, quality = 0.971, support = 3.57, residual support = 41.1: O T HA THR 14 - HB THR 14 2.87 +/- 0.29 94.546% * 99.2449% (0.97 10.0 10.00 3.57 41.08) = 99.996% kept HB THR 11 - HB THR 14 5.44 +/- 0.94 3.369% * 0.0614% (0.60 1.0 1.00 0.02 15.72) = 0.002% HA ALA 13 - HB THR 14 5.76 +/- 0.42 1.992% * 0.0655% (0.64 1.0 1.00 0.02 41.51) = 0.001% T HA THR 41 - HB THR 14 11.29 +/- 1.63 0.049% * 0.2254% (0.22 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 93 - HB THR 14 17.33 +/- 4.57 0.021% * 0.0774% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HB THR 14 16.52 +/- 4.23 0.009% * 0.1004% (0.98 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB THR 14 20.74 +/- 5.37 0.003% * 0.0878% (0.86 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 14 14.71 +/- 1.67 0.009% * 0.0282% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB THR 14 20.21 +/- 2.25 0.001% * 0.0935% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB THR 14 20.99 +/- 0.89 0.001% * 0.0156% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 932 (1.12, 1.12, 63.22 ppm): 2 diagonal assignments: QG2 THR 2 - QG2 THR 2 (1.00) kept * QG2 THR 14 - QG2 THR 14 (0.98) kept Peak 933 (4.50, 1.12, 63.22 ppm): 20 chemical-shift based assignments, quality = 0.971, support = 3.2, residual support = 41.0: O T HA THR 14 - QG2 THR 14 2.57 +/- 0.27 84.224% * 95.1845% (0.97 10.0 10.00 3.21 41.08) = 99.902% kept T HB THR 11 - QG2 THR 14 5.43 +/- 1.69 13.201% * 0.5890% (0.60 1.0 10.00 0.02 15.72) = 0.097% HA ALA 13 - QG2 THR 14 5.54 +/- 0.72 1.379% * 0.0628% (0.64 1.0 1.00 0.02 41.51) = 0.001% HA PRO 23 - QG2 THR 2 6.10 +/- 1.06 1.106% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HA THR 41 - QG2 THR 14 9.35 +/- 1.52 0.052% * 0.2162% (0.22 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 93 - QG2 THR 14 15.53 +/- 4.04 0.013% * 0.7421% (0.76 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 14 14.78 +/- 3.89 0.010% * 0.0962% (0.98 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 14 18.15 +/- 4.74 0.004% * 0.0842% (0.86 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 14 12.71 +/- 1.61 0.008% * 0.0270% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HB THR 11 - QG2 THR 2 21.73 +/- 1.61 0.000% * 0.5929% (0.61 1.0 10.00 0.02 0.02) = 0.000% T HA THR 14 - QG2 THR 2 24.48 +/- 1.47 0.000% * 0.9582% (0.98 1.0 10.00 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 14 17.70 +/- 1.83 0.001% * 0.0896% (0.91 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 93 - QG2 THR 2 26.50 +/- 4.00 0.000% * 0.7471% (0.76 1.0 10.00 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 2 19.94 +/- 2.55 0.001% * 0.0902% (0.92 1.0 1.00 0.02 0.02) = 0.000% T HA THR 41 - QG2 THR 2 24.40 +/- 2.38 0.000% * 0.2176% (0.22 1.0 10.00 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 2 26.39 +/- 5.54 0.000% * 0.0848% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 14 17.61 +/- 0.81 0.001% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 2 20.70 +/- 1.79 0.000% * 0.0272% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 2 25.47 +/- 1.44 0.000% * 0.0632% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 2 29.38 +/- 1.81 0.000% * 0.0969% (0.99 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.06 A, kept. Peak 934 (4.62, 4.62, 60.63 ppm): 1 diagonal assignment: * HA THR 42 - HA THR 42 (0.82) kept Peak 935 (4.41, 4.62, 60.63 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 2.42, residual support = 27.9: O T HB THR 42 - HA THR 42 2.86 +/- 0.09 99.943% * 99.4808% (0.82 10.0 10.00 2.42 27.93) = 100.000% kept HA ASP- 30 - HA THR 42 10.13 +/- 0.47 0.054% * 0.0277% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HA THR 42 25.35 +/- 6.06 0.002% * 0.0865% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HA THR 42 20.38 +/- 1.84 0.001% * 0.0894% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HA THR 42 25.43 +/- 1.01 0.000% * 0.0865% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HA THR 42 24.33 +/- 0.99 0.000% * 0.0340% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HA THR 42 35.19 +/- 7.22 0.000% * 0.0833% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HA THR 42 23.02 +/- 1.00 0.000% * 0.0175% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HA THR 42 49.54 +/- 9.10 0.000% * 0.0943% (0.78 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.19, 4.62, 60.63 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 2.96, residual support = 27.9: O T QG2 THR 42 - HA THR 42 2.09 +/- 0.09 99.949% * 99.6244% (0.79 10.0 10.00 2.96 27.93) = 100.000% kept QG2 THR 10 - HA THR 42 8.28 +/- 1.67 0.048% * 0.0743% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HA THR 42 11.94 +/- 1.10 0.003% * 0.1030% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 57 - HA THR 42 22.14 +/- 1.06 0.000% * 0.0463% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 42 25.65 +/- 1.20 0.000% * 0.0257% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HA THR 42 37.25 +/- 7.89 0.000% * 0.0287% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 42 56.78 +/-10.28 0.000% * 0.0977% (0.78 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 937 (4.42, 4.42, 29.57 ppm): 1 diagonal assignment: * HB THR 42 - HB THR 42 (0.96) kept Peak 938 (4.62, 4.42, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.972, support = 2.42, residual support = 27.9: O T HA THR 42 - HB THR 42 2.86 +/- 0.09 99.994% * 99.8286% (0.97 10.0 10.00 2.42 27.93) = 100.000% kept HA ASP- 15 - HB THR 42 17.11 +/- 1.60 0.003% * 0.0530% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HB THR 42 16.32 +/- 1.24 0.003% * 0.0378% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - HB THR 42 59.62 +/-11.30 0.000% * 0.0807% (0.78 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 939 (1.18, 4.42, 29.57 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.41, residual support = 27.9: O T QG2 THR 42 - HB THR 42 2.16 +/- 0.01 99.962% * 99.1000% (0.98 10.0 10.00 3.41 27.93) = 100.000% kept QG2 THR 10 - HB THR 42 8.82 +/- 1.64 0.035% * 0.0723% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HB THR 42 12.68 +/- 1.27 0.003% * 0.0959% (0.95 1.0 1.00 0.02 0.02) = 0.000% T HB3 LEU 57 - HB THR 42 22.15 +/- 1.02 0.000% * 0.5623% (0.55 1.0 10.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 42 27.13 +/- 1.26 0.000% * 0.0339% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 42 37.26 +/- 7.82 0.000% * 0.0373% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HB THR 42 56.49 +/-10.26 0.000% * 0.0984% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 940 (1.18, 1.18, 63.55 ppm): 1 diagonal assignment: * QG2 THR 42 - QG2 THR 42 (1.00) kept Peak 941 (4.62, 1.18, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 27.9: O T HA THR 42 - QG2 THR 42 2.09 +/- 0.09 99.998% * 99.8320% (0.97 10.0 10.00 2.96 27.93) = 100.000% kept HA ASP- 15 - QG2 THR 42 15.41 +/- 1.34 0.001% * 0.0464% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - QG2 THR 42 14.51 +/- 0.98 0.001% * 0.0319% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - QG2 THR 42 49.41 +/- 9.20 0.000% * 0.0897% (0.87 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 942 (4.49, 4.49, 61.93 ppm): 1 diagonal assignment: * HA THR 62 - HA THR 62 (0.98) kept Peak 943 (1.02, 4.49, 61.93 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 3.28, residual support = 47.4: O T QG2 THR 62 - HA THR 62 2.78 +/- 0.31 99.876% * 98.4374% (0.97 10.0 10.00 3.28 47.37) = 100.000% kept QG2 THR 10 - HA THR 62 12.14 +/- 2.64 0.075% * 0.1004% (0.98 1.0 1.00 0.02 0.02) = 0.000% T QG1 VAL 38 - HA THR 62 16.15 +/- 2.05 0.004% * 0.6091% (0.60 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 62 11.68 +/- 2.23 0.045% * 0.0489% (0.48 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 106 - HA THR 62 33.69 +/- 6.07 0.000% * 0.8041% (0.79 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.09 A, kept. Peak 944 (4.27, 4.49, 61.93 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 3.31, residual support = 47.4: O T HB THR 62 - HA THR 62 2.48 +/- 0.16 99.814% * 99.6211% (0.91 10.0 10.00 3.31 47.37) = 100.000% kept HA GLU- 94 - HA THR 62 17.55 +/- 9.11 0.115% * 0.0333% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - HA THR 62 9.67 +/- 1.50 0.046% * 0.0741% (0.68 1.0 1.00 0.02 2.59) = 0.000% HB2 SER 27 - HA THR 62 11.03 +/- 1.47 0.020% * 0.0214% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - HA THR 62 16.13 +/- 2.71 0.003% * 0.1070% (0.98 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - HA THR 62 15.06 +/- 1.56 0.003% * 0.0333% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HA THR 62 50.15 +/-10.31 0.000% * 0.0655% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HA THR 62 45.31 +/- 8.53 0.000% * 0.0444% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 945 (4.27, 4.27, 29.57 ppm): 1 diagonal assignment: * HB THR 62 - HB THR 62 (1.00) kept Peak 946 (1.02, 4.27, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.75, residual support = 47.4: O T QG2 THR 62 - HB THR 62 2.15 +/- 0.01 99.973% * 97.5559% (0.98 10.0 10.00 2.75 47.37) = 100.000% kept T QG2 THR 10 - HB THR 62 12.52 +/- 3.02 0.015% * 0.9951% (1.00 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 62 12.36 +/- 2.70 0.011% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.000% T QG1 VAL 38 - HB THR 62 16.98 +/- 2.17 0.001% * 0.6037% (0.61 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 106 - HB THR 62 34.37 +/- 6.11 0.000% * 0.7969% (0.80 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 947 (4.49, 4.27, 29.57 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 47.4: O T HA THR 62 - HB THR 62 2.48 +/- 0.16 99.507% * 99.5319% (1.00 10.0 10.00 3.31 47.37) = 100.000% kept HA ASP- 93 - HB THR 62 16.57 +/- 8.72 0.449% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 62 12.22 +/- 3.15 0.031% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HB THR 62 17.80 +/- 6.41 0.007% * 0.0961% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB THR 62 20.47 +/- 8.36 0.003% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB THR 62 19.80 +/- 3.77 0.001% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB THR 62 17.54 +/- 2.93 0.002% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - HB THR 62 21.90 +/- 3.05 0.000% * 0.0831% (0.84 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 948 (1.02, 1.02, 63.22 ppm): 3 diagonal assignments: * QG2 THR 62 - QG2 THR 62 (1.00) kept QG2 THR 106 - QG2 THR 106 (0.80) kept QG1 VAL 38 - QG1 VAL 38 (0.53) kept Peak 949 (4.27, 1.02, 63.22 ppm): 24 chemical-shift based assignments, quality = 0.887, support = 2.82, residual support = 46.6: O T HB THR 62 - QG2 THR 62 2.15 +/- 0.01 74.611% * 84.0142% (0.90 10.0 10.00 2.75 47.37) = 94.799% kept HA LEU 35 - QG1 VAL 38 2.72 +/- 0.46 24.869% * 13.8277% (0.71 1.0 1.00 4.15 33.06) = 5.201% kept HA LYS+ 109 - QG2 THR 106 5.76 +/- 0.74 0.320% * 0.0315% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - QG2 THR 62 7.56 +/- 1.57 0.111% * 0.0680% (0.73 1.0 1.00 0.02 2.59) = 0.000% HA GLU- 94 - QG1 VAL 38 17.33 +/- 4.31 0.054% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 62 15.32 +/- 7.03 0.016% * 0.0320% (0.34 1.0 1.00 0.02 0.02) = 0.000% T HB THR 62 - QG1 VAL 38 16.98 +/- 2.17 0.001% * 0.6101% (0.65 1.0 10.00 0.02 0.02) = 0.000% HA THR 111 - QG2 THR 106 10.85 +/- 0.62 0.005% * 0.0476% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - QG2 THR 62 14.14 +/- 1.74 0.001% * 0.0918% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QG2 THR 62 10.68 +/- 0.95 0.006% * 0.0164% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - QG1 VAL 38 11.70 +/- 0.73 0.003% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - QG2 THR 62 13.59 +/- 0.69 0.001% * 0.0320% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - QG2 THR 106 35.17 +/- 8.11 0.000% * 0.0610% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QG1 VAL 38 13.08 +/- 0.67 0.001% * 0.0119% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - QG1 VAL 38 16.64 +/- 0.73 0.000% * 0.0494% (0.53 1.0 1.00 0.02 0.02) = 0.000% T HB THR 62 - QG2 THR 106 34.37 +/- 6.11 0.000% * 0.7535% (0.80 1.0 10.00 0.02 0.02) = 0.000% HA THR 111 - QG2 THR 62 42.25 +/- 9.16 0.000% * 0.0530% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - QG2 THR 106 30.55 +/- 6.80 0.000% * 0.0824% (0.88 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QG2 THR 62 38.26 +/- 7.63 0.000% * 0.0352% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 106 28.34 +/- 3.80 0.000% * 0.0287% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - QG2 THR 106 32.69 +/- 7.44 0.000% * 0.0287% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 38 34.66 +/- 8.48 0.000% * 0.0255% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 38 39.03 +/- 9.10 0.000% * 0.0385% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QG2 THR 106 32.03 +/- 7.06 0.000% * 0.0147% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 950 (4.49, 1.02, 63.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 3.28, residual support = 47.4: O T HA THR 62 - QG2 THR 62 2.78 +/- 0.31 98.616% * 97.2228% (1.00 10.0 10.00 3.28 47.37) = 99.999% kept HA ASP- 93 - QG2 THR 62 13.95 +/- 6.87 0.737% * 0.0512% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - QG1 VAL 38 9.58 +/- 2.08 0.254% * 0.0265% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 62 14.71 +/- 5.32 0.051% * 0.0938% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - QG1 VAL 38 10.13 +/- 1.31 0.072% * 0.0590% (0.61 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG1 VAL 38 10.03 +/- 1.06 0.094% * 0.0344% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 62 10.58 +/- 2.02 0.065% * 0.0473% (0.49 1.0 1.00 0.02 0.02) = 0.000% T HA THR 62 - QG1 VAL 38 16.15 +/- 2.05 0.004% * 0.7060% (0.73 1.0 10.00 0.02 0.02) = 0.000% HA ALA 13 - QG1 VAL 38 11.52 +/- 1.47 0.031% * 0.0612% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - QG1 VAL 38 16.59 +/- 3.35 0.028% * 0.0371% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 62 17.21 +/- 6.60 0.016% * 0.0629% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 62 16.15 +/- 3.10 0.009% * 0.0843% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - QG2 THR 62 14.13 +/- 2.01 0.009% * 0.0365% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QG1 VAL 38 17.70 +/- 3.51 0.006% * 0.0457% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG1 VAL 38 18.10 +/- 2.29 0.003% * 0.0681% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - QG2 THR 62 17.83 +/- 2.44 0.002% * 0.0812% (0.84 1.0 1.00 0.02 0.02) = 0.000% T HA THR 62 - QG2 THR 106 33.69 +/- 6.07 0.000% * 0.8719% (0.90 1.0 10.00 0.02 0.02) = 0.000% HA THR 14 - QG2 THR 106 31.36 +/- 9.82 0.000% * 0.0728% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 106 31.12 +/- 9.26 0.000% * 0.0756% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 106 25.30 +/- 2.51 0.000% * 0.0564% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - QG2 THR 106 31.19 +/- 8.97 0.001% * 0.0327% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - QG2 THR 106 28.69 +/- 3.93 0.000% * 0.0459% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 106 30.55 +/- 5.95 0.000% * 0.0841% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 106 30.00 +/- 5.61 0.000% * 0.0424% (0.44 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.10 A, kept. Peak 954 (4.22, 4.22, 28.28 ppm): 2 diagonal assignments: * HB THR 85 - HB THR 85 (1.00) kept HB THR 2 - HB THR 2 (0.70) kept Peak 955 (1.23, 4.22, 28.28 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 34.4: O T QG2 THR 85 - HB THR 85 2.16 +/- 0.01 99.970% * 98.9880% (1.00 10.0 10.00 3.73 34.37) = 100.000% kept QG2 THR 10 - HB THR 85 9.12 +/- 1.24 0.028% * 0.0602% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 85 14.37 +/- 2.09 0.002% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 85 - HB THR 2 27.85 +/- 1.57 0.000% * 0.8268% (0.84 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 22.21 +/- 1.20 0.000% * 0.0503% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 2 23.88 +/- 2.37 0.000% * 0.0340% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 956 (1.22, 1.22, 63.55 ppm): 1 diagonal assignment: * QG2 THR 85 - QG2 THR 85 (1.00) kept Peak 957 (4.42, 1.22, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.918, support = 0.0199, residual support = 0.0199: HB THR 42 - QG2 THR 85 4.60 +/- 1.34 99.573% * 16.2342% (0.92 0.02 0.02) = 99.708% kept HA1 GLY 59 - QG2 THR 85 16.99 +/- 1.85 0.230% * 11.3767% (0.65 0.02 0.02) = 0.162% HA SER 103 - QG2 THR 85 22.50 +/- 6.02 0.053% * 17.5473% (1.00 0.02 0.02) = 0.057% HA GLN 56 - QG2 THR 85 19.80 +/- 1.04 0.070% * 10.6666% (0.61 0.02 0.02) = 0.046% HA TYR 77 - QG2 THR 85 20.51 +/- 0.76 0.039% * 6.6003% (0.37 0.02 0.02) = 0.016% HA TYR 107 - QG2 THR 85 30.71 +/- 6.98 0.005% * 17.4307% (0.99 0.02 0.02) = 0.006% HA ASP- 70 - QG2 THR 85 22.30 +/- 1.12 0.028% * 2.7135% (0.15 0.02 0.02) = 0.005% HA SER 113 - QG2 THR 85 42.15 +/- 8.83 0.000% * 17.4307% (0.99 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 8 structures by 0.79 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 958 (4.21, 4.21, 28.28 ppm): 2 diagonal assignments: * HB THR 2 - HB THR 2 (1.00) kept HB THR 85 - HB THR 85 (0.70) kept Peak 959 (1.14, 4.21, 28.28 ppm): 16 chemical-shift based assignments, quality = 0.764, support = 2.32, residual support = 19.9: O T QG2 THR 2 - HB THR 2 2.16 +/- 0.02 99.955% * 96.4650% (0.76 10.0 10.00 2.32 19.94) = 100.000% kept T QG2 THR 14 - HB THR 85 12.94 +/- 1.52 0.003% * 0.8442% (0.67 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 85 9.12 +/- 1.24 0.028% * 0.0892% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 2 12.16 +/- 1.03 0.004% * 0.1132% (0.90 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 2 12.75 +/- 1.95 0.008% * 0.0351% (0.28 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 14 - HB THR 2 23.94 +/- 1.44 0.000% * 1.0107% (0.80 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 2 17.09 +/- 1.23 0.000% * 0.0766% (0.61 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 85 26.65 +/- 1.66 0.000% * 0.8057% (0.64 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 2 21.00 +/- 1.65 0.000% * 0.1132% (0.90 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 85 20.92 +/- 1.82 0.000% * 0.0946% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 85 20.14 +/- 1.32 0.000% * 0.0639% (0.51 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 22.21 +/- 1.20 0.000% * 0.1068% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 85 22.55 +/- 0.96 0.000% * 0.0946% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 85 27.97 +/- 1.02 0.000% * 0.0293% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 85 38.50 +/- 8.55 0.000% * 0.0263% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 2 45.83 +/-11.09 0.000% * 0.0315% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 960 (4.21, 4.21, 62.25 ppm): 1 diagonal assignment: * HA THR 2 - HA THR 2 (0.51) kept Peak 961 (1.13, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 3.3, residual support = 19.9: O T QG2 THR 2 - HA THR 2 2.62 +/- 0.20 99.806% * 98.5448% (0.62 10.0 10.00 3.30 19.94) = 100.000% kept HB3 LEU 68 - HA THR 2 10.54 +/- 1.05 0.035% * 0.1058% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 2 12.20 +/- 2.18 0.152% * 0.0165% (0.10 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 2 22.25 +/- 0.92 0.000% * 1.0098% (0.63 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 2 14.91 +/- 0.57 0.003% * 0.0855% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 19.52 +/- 1.57 0.001% * 0.1058% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 20.53 +/- 0.94 0.000% * 0.0916% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 17.22 +/- 0.54 0.001% * 0.0238% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 20.08 +/- 1.19 0.001% * 0.0165% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 962 (4.10, 4.10, 63.22 ppm): 1 diagonal assignment: * HA THR 106 - HA THR 106 (0.96) kept Peak 963 (1.01, 4.10, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 2.29, residual support = 18.4: O T QG2 THR 106 - HA THR 106 2.54 +/- 0.07 99.999% * 97.9895% (0.96 10.0 10.00 2.29 18.37) = 100.000% kept T QG1 VAL 38 - HA THR 106 29.03 +/- 7.15 0.000% * 0.9066% (0.89 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 62 - HA THR 106 32.73 +/- 5.54 0.000% * 0.9066% (0.89 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 106 29.91 +/- 7.18 0.000% * 0.0982% (0.96 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 106 28.71 +/- 5.76 0.000% * 0.0820% (0.80 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 41 - HA THR 106 28.25 +/- 6.65 0.000% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.06, 4.06, 28.28 ppm): 1 diagonal assignment: * HB THR 106 - HB THR 106 (1.00) kept Peak 966 (1.01, 4.06, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 1.93, residual support = 18.4: O T QG2 THR 106 - HB THR 106 2.17 +/- 0.01 100.000% * 97.9904% (0.99 10.0 10.00 1.93 18.37) = 100.000% kept T QG1 VAL 38 - HB THR 106 29.60 +/- 7.07 0.000% * 0.9691% (0.98 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 62 - HB THR 106 33.07 +/- 5.81 0.000% * 0.8258% (0.84 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 106 30.35 +/- 7.09 0.000% * 0.0988% (1.00 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 106 29.18 +/- 5.66 0.000% * 0.0913% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 41 - HB THR 106 28.78 +/- 6.35 0.000% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 970 (4.28, 4.28, 62.25 ppm): 1 diagonal assignment: * HA THR 111 - HA THR 111 (0.88) kept Peak 971 (1.16, 4.28, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 1.27, residual support = 2.54: O QG2 THR 111 - HA THR 111 2.94 +/- 0.39 99.998% * 97.9636% (0.81 10.0 1.00 1.27 2.54) = 100.000% kept T QG2 THR 10 - HA THR 111 39.91 +/- 9.27 0.000% * 1.3385% (0.70 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 57 - HA THR 111 52.98 +/-13.76 0.001% * 0.1279% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 111 55.21 +/-13.90 0.000% * 0.1583% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 111 21.14 +/- 1.01 0.001% * 0.0417% (0.22 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 111 39.62 +/-11.26 0.000% * 0.2582% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 111 51.18 +/-11.61 0.000% * 0.0373% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 111 51.16 +/-14.15 0.000% * 0.0373% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HA THR 111 37.29 +/- 7.03 0.000% * 0.0373% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 972 (1.01, 1.01, 63.22 ppm): 3 diagonal assignments: * QG2 THR 106 - QG2 THR 106 (1.00) kept QG1 VAL 38 - QG1 VAL 38 (0.89) kept QG2 THR 62 - QG2 THR 62 (0.80) kept Peak 976 (4.07, 1.01, 63.22 ppm): 21 chemical-shift based assignments, quality = 0.829, support = 1.97, residual support = 18.4: O T HB THR 106 - QG2 THR 106 2.17 +/- 0.01 71.624% * 74.4525% (0.90 10.0 10.00 1.93 18.37) = 89.098% kept O T HA THR 106 - QG2 THR 106 2.54 +/- 0.07 28.268% * 23.0819% (0.28 10.0 10.00 2.29 18.37) = 10.902% kept HA1 GLY 40 - QG1 VAL 38 6.79 +/- 0.32 0.081% * 0.0445% (0.54 1.0 1.00 0.02 9.54) = 0.000% HB2 SER 45 - QG2 THR 62 11.93 +/- 2.37 0.006% * 0.0743% (0.89 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 23 - QG1 VAL 38 9.07 +/- 0.76 0.016% * 0.0121% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 45 - QG1 VAL 38 12.12 +/- 0.39 0.002% * 0.0784% (0.94 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - QG2 THR 62 13.79 +/- 1.03 0.001% * 0.0622% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - QG1 VAL 38 14.88 +/- 0.71 0.001% * 0.0656% (0.79 1.0 1.00 0.02 0.02) = 0.000% T HB THR 106 - QG1 VAL 38 29.60 +/- 7.07 0.000% * 0.7043% (0.85 1.0 10.00 0.02 0.02) = 0.000% T HB THR 106 - QG2 THR 62 33.07 +/- 5.81 0.000% * 0.6677% (0.80 1.0 10.00 0.02 0.02) = 0.000% T HA THR 106 - QG1 VAL 38 29.03 +/- 7.15 0.000% * 0.2183% (0.26 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 40 - QG2 THR 62 18.31 +/- 2.18 0.000% * 0.0422% (0.51 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 23 - QG2 THR 62 15.96 +/- 0.82 0.000% * 0.0115% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HA THR 106 - QG2 THR 62 32.73 +/- 5.54 0.000% * 0.2070% (0.25 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 40 - QG2 THR 106 29.27 +/- 7.23 0.000% * 0.0470% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - QG2 THR 106 34.62 +/- 8.28 0.000% * 0.0693% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 45 - QG2 THR 106 29.88 +/- 5.96 0.000% * 0.0828% (1.00 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 23 - QG2 THR 106 33.21 +/- 7.80 0.000% * 0.0128% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QG2 THR 106 32.36 +/- 3.75 0.000% * 0.0231% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QG2 THR 62 60.23 +/-11.96 0.000% * 0.0207% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QG1 VAL 38 58.00 +/-11.69 0.000% * 0.0218% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 977 (1.14, 1.14, 63.22 ppm): 2 diagonal assignments: QG2 THR 14 - QG2 THR 14 (0.64) kept * QG2 THR 2 - QG2 THR 2 (0.58) kept Peak 978 (4.20, 1.14, 63.22 ppm): 22 chemical-shift based assignments, quality = 0.505, support = 2.84, residual support = 23.0: O T HB THR 2 - QG2 THR 2 2.16 +/- 0.02 43.365% * 33.7419% (0.46 10.0 10.00 2.32 19.94) = 55.347% kept O T HA THR 2 - QG2 THR 2 2.62 +/- 0.20 14.434% * 55.5075% (0.76 10.0 10.00 3.30 19.94) = 30.304% kept O T HB THR 14 - QG2 THR 14 2.17 +/- 0.01 42.180% * 8.9936% (0.12 10.0 10.00 3.88 41.08) = 14.349% kept T HB THR 85 - QG2 THR 14 12.94 +/- 1.52 0.001% * 0.1621% (0.22 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 2 12.02 +/- 1.33 0.002% * 0.0556% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - QG2 THR 14 9.67 +/- 1.87 0.009% * 0.0115% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG2 THR 14 13.43 +/- 1.55 0.001% * 0.0523% (0.72 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - QG2 THR 14 13.34 +/- 4.16 0.005% * 0.0115% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 THR 14 15.70 +/- 3.91 0.001% * 0.0354% (0.49 1.0 1.00 0.02 0.02) = 0.000% T HA THR 2 - QG2 THR 14 22.25 +/- 0.92 0.000% * 0.5816% (0.80 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 14 15.86 +/- 1.21 0.000% * 0.0583% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 14 19.79 +/- 5.73 0.001% * 0.0354% (0.49 1.0 1.00 0.02 0.02) = 0.000% T HB THR 2 - QG2 THR 14 23.94 +/- 1.44 0.000% * 0.3535% (0.49 1.0 10.00 0.02 0.02) = 0.000% T HB THR 14 - QG2 THR 2 22.46 +/- 1.56 0.000% * 0.0858% (0.12 1.0 10.00 0.02 0.02) = 0.000% T HB THR 85 - QG2 THR 2 26.65 +/- 1.66 0.000% * 0.1547% (0.21 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 2 26.45 +/- 5.93 0.000% * 0.0337% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - QG2 THR 2 20.77 +/- 1.46 0.000% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG2 THR 2 27.88 +/- 1.71 0.000% * 0.0499% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 THR 2 28.32 +/- 3.12 0.000% * 0.0337% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - QG2 THR 2 28.65 +/- 2.35 0.000% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 14 49.90 +/-12.78 0.000% * 0.0102% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 2 57.13 +/-11.04 0.000% * 0.0097% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 979 (4.29, 1.14, 63.22 ppm): 12 chemical-shift based assignments, quality = 0.361, support = 0.0198, residual support = 0.0733: HA VAL 82 - QG2 THR 14 7.24 +/- 1.08 62.043% * 2.4058% (0.33 1.00 0.02 0.11) = 56.829% kept HA LEU 35 - QG2 THR 14 8.33 +/- 1.45 34.797% * 2.8484% (0.39 1.00 0.02 0.02) = 37.737% kept HB2 SER 27 - QG2 THR 2 14.38 +/- 2.05 1.677% * 5.0088% (0.69 1.00 0.02 0.02) = 3.199% kept HB THR 62 - QG2 THR 14 18.03 +/- 2.30 0.409% * 3.7856% (0.52 1.00 0.02 0.02) = 0.589% kept HA LEU 35 - QG2 THR 2 16.57 +/- 1.48 0.545% * 2.7185% (0.37 1.00 0.02 0.02) = 0.564% kept HB2 SER 27 - QG2 THR 14 18.51 +/- 1.42 0.225% * 5.2481% (0.72 1.00 0.02 0.02) = 0.449% HB THR 62 - QG2 THR 2 20.44 +/- 2.14 0.175% * 3.6130% (0.49 1.00 0.02 0.02) = 0.240% T HA THR 111 - QG2 THR 14 39.62 +/-11.26 0.011% * 55.3558% (0.76 10.00 0.02 0.02) = 0.232% HA VAL 82 - QG2 THR 2 22.56 +/- 1.38 0.074% * 2.2961% (0.31 1.00 0.02 0.02) = 0.065% HA LYS+ 109 - QG2 THR 14 35.52 +/-10.68 0.027% * 5.8518% (0.80 1.00 0.02 0.02) = 0.060% HA LYS+ 109 - QG2 THR 2 41.51 +/-10.39 0.012% * 5.5850% (0.76 1.00 0.02 0.02) = 0.027% HA THR 111 - QG2 THR 2 45.81 +/-10.84 0.004% * 5.2832% (0.72 1.00 0.02 0.02) = 0.009% Distance limit 3.00 A violated in 20 structures by 3.57 A, eliminated. Peak unassigned. Peak 980 (2.49, 2.49, 40.25 ppm): 2 diagonal assignments: HB3 ASP- 63 - HB3 ASP- 63 (0.38) kept * HB3 ASP- 30 - HB3 ASP- 30 (0.30) kept Peak 981 (2.91, 2.91, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.69) kept HB2 ASP- 70 - HB2 ASP- 70 (0.69) kept * HB2 ASP- 30 - HB2 ASP- 30 (0.69) kept HB3 PHE 16 - HB3 PHE 16 (0.15) kept Peak 982 (2.91, 2.49, 40.25 ppm): 18 chemical-shift based assignments, quality = 0.473, support = 3.67, residual support = 35.8: O T HB2 ASP- 63 - HB3 ASP- 63 1.75 +/- 0.00 49.970% * 51.4473% (0.50 10.0 10.00 4.00 25.92) = 53.107% kept O T HB2 ASP- 30 - HB3 ASP- 30 1.75 +/- 0.00 49.970% * 45.4273% (0.44 10.0 10.00 3.30 47.09) = 46.893% kept T HB2 ASP- 70 - HB3 ASP- 63 7.76 +/- 0.97 0.010% * 0.5145% (0.50 1.0 10.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 30 6.92 +/- 0.91 0.019% * 0.0342% (0.33 1.0 1.00 0.02 15.30) = 0.000% T HB2 ASP- 63 - HB3 ASP- 30 11.10 +/- 1.27 0.001% * 0.4543% (0.44 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 30 - HB3 ASP- 63 11.66 +/- 1.12 0.001% * 0.5145% (0.50 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 30 7.01 +/- 1.26 0.028% * 0.0093% (0.09 1.0 1.00 0.02 15.30) = 0.000% T HB2 ASP- 70 - HB3 ASP- 30 12.38 +/- 0.97 0.000% * 0.4543% (0.44 1.0 10.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 63 12.05 +/- 1.23 0.001% * 0.0387% (0.38 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 63 15.87 +/- 1.46 0.000% * 0.0523% (0.51 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 63 13.44 +/- 1.67 0.000% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 63 13.07 +/- 1.50 0.000% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 30 23.71 +/- 1.23 0.000% * 0.4222% (0.41 1.0 10.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 30 17.06 +/- 1.12 0.000% * 0.0461% (0.45 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 63 26.63 +/- 1.92 0.000% * 0.4781% (0.47 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 63 21.29 +/- 2.33 0.000% * 0.0407% (0.40 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 30 20.51 +/- 1.14 0.000% * 0.0093% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 30 27.70 +/- 1.14 0.000% * 0.0360% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 983 (2.49, 2.91, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.492, support = 3.67, residual support = 35.9: O T HB3 ASP- 63 - HB2 ASP- 63 1.75 +/- 0.00 49.694% * 51.5814% (0.52 10.0 10.00 4.00 25.92) = 52.886% kept O T HB3 ASP- 30 - HB2 ASP- 30 1.75 +/- 0.00 49.694% * 45.9524% (0.46 10.0 10.00 3.30 47.09) = 47.114% kept QB ASP- 15 - HB3 PHE 16 3.86 +/- 0.58 0.600% * 0.0103% (0.10 1.0 1.00 0.02 52.40) = 0.000% T HB3 ASP- 63 - HB2 ASP- 70 7.76 +/- 0.97 0.010% * 0.5158% (0.52 1.0 10.00 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB2 ASP- 63 11.10 +/- 1.27 0.001% * 0.4595% (0.46 1.0 10.00 0.02 0.02) = 0.000% T HB3 ASP- 63 - HB2 ASP- 30 11.66 +/- 1.12 0.001% * 0.5158% (0.52 1.0 10.00 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB2 ASP- 70 12.38 +/- 0.97 0.000% * 0.4595% (0.46 1.0 10.00 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB3 PHE 16 23.71 +/- 1.23 0.000% * 0.1095% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 63 21.26 +/- 4.42 0.000% * 0.0177% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 70 20.36 +/- 2.19 0.000% * 0.0267% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 30 21.56 +/- 0.92 0.000% * 0.0431% (0.43 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 63 - HB3 PHE 16 26.63 +/- 1.92 0.000% * 0.1229% (0.12 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 63 21.74 +/- 2.13 0.000% * 0.0267% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB3 PHE 16 20.73 +/- 5.78 0.000% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 63 24.13 +/- 1.42 0.000% * 0.0431% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB3 PHE 16 23.48 +/- 4.62 0.000% * 0.0064% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 30 23.36 +/- 2.41 0.000% * 0.0177% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 70 26.46 +/- 1.22 0.000% * 0.0431% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 30 26.79 +/- 1.24 0.000% * 0.0267% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 70 27.07 +/- 3.32 0.000% * 0.0177% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 984 (4.39, 4.39, 57.40 ppm): 2 diagonal assignments: * HA ASP- 30 - HA ASP- 30 (0.92) kept HA ASP- 70 - HA ASP- 70 (0.67) kept Peak 985 (2.45, 2.45, 41.87 ppm): 1 diagonal assignment: * HB3 ASP- 54 - HB3 ASP- 54 (0.06) kept Peak 986 (2.88, 2.88, 41.87 ppm): 1 diagonal assignment: * HB2 ASP- 54 - HB2 ASP- 54 (0.06) kept Peak 987 (2.88, 2.45, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.0572, support = 2.31, residual support = 42.5: O T HB2 ASP- 54 - HB3 ASP- 54 1.75 +/- 0.00 100.000% * 97.1724% (0.06 10.0 10.00 2.31 42.48) = 100.000% kept T HB2 ASP- 83 - HB3 ASP- 54 26.12 +/- 1.32 0.000% * 2.4060% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 35.95 +/- 7.69 0.000% * 0.3141% (0.19 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 54 27.93 +/- 1.13 0.000% * 0.1074% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.45, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.0635, support = 2.31, residual support = 42.5: O T HB3 ASP- 54 - HB2 ASP- 54 1.75 +/- 0.00 100.000% * 99.4099% (0.06 10.0 10.00 2.31 42.48) = 100.000% kept QB ASP- 15 - HB2 ASP- 54 22.44 +/- 4.28 0.000% * 0.0497% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HB2 ASP- 54 25.74 +/- 1.24 0.000% * 0.3157% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 54 27.55 +/- 4.21 0.000% * 0.1444% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 54 25.92 +/- 1.70 0.000% * 0.0803% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 989 (4.85, 4.85, 53.84 ppm): 1 diagonal assignment: * HA ASP- 54 - HA ASP- 54 (0.75) kept Peak 990 (4.96, 4.96, 54.16 ppm): 1 diagonal assignment: * HA ASP- 6 - HA ASP- 6 (0.92) kept Peak 991 (2.61, 4.96, 54.16 ppm): 10 chemical-shift based assignments, quality = 0.905, support = 3.34, residual support = 51.8: O T HB3 ASP- 6 - HA ASP- 6 2.95 +/- 0.15 94.350% * 67.0349% (0.92 10.0 10.00 3.31 51.89) = 97.817% kept T HB3 TYR 5 - HA ASP- 6 4.98 +/- 0.14 4.324% * 32.6294% (0.45 1.0 10.00 4.62 46.38) = 2.182% kept HB3 ASP- 75 - HA ASP- 6 6.28 +/- 0.58 1.252% * 0.0601% (0.82 1.0 1.00 0.02 14.14) = 0.001% QE LYS+ 99 - HA ASP- 6 24.34 +/- 7.04 0.047% * 0.0669% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 6 13.18 +/- 0.40 0.013% * 0.0487% (0.66 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA ASP- 6 16.29 +/- 0.67 0.004% * 0.0664% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 6 16.21 +/- 0.50 0.004% * 0.0186% (0.25 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 6 16.64 +/- 0.96 0.003% * 0.0149% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 6 27.23 +/- 7.91 0.003% * 0.0167% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 6 24.51 +/- 4.32 0.000% * 0.0434% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.77, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 3.31, residual support = 51.9: O T HB2 ASP- 6 - HA ASP- 6 2.73 +/- 0.16 99.997% * 99.8473% (0.91 10.0 10.00 3.31 51.89) = 100.000% kept HG2 GLU- 36 - HA ASP- 6 16.74 +/- 0.88 0.002% * 0.0526% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB ASN 88 - HA ASP- 6 20.91 +/- 1.94 0.001% * 0.1001% (0.92 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 993 (2.78, 2.78, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 6 - HB2 ASP- 6 (1.00) kept Peak 994 (2.61, 2.61, 40.90 ppm): 2 diagonal assignments: * HB3 ASP- 6 - HB3 ASP- 6 (1.00) kept HB3 TYR 5 - HB3 TYR 5 (0.15) kept Peak 995 (2.48, 2.48, 41.22 ppm): 2 diagonal assignments: * QB ASP- 15 - QB ASP- 15 (1.00) kept HB3 ASP- 90 - HB3 ASP- 90 (0.65) kept Peak 996 (4.63, 4.63, 54.49 ppm): 2 diagonal assignments: * HA ASP- 15 - HA ASP- 15 (0.94) kept HA ARG+ 47 - HA ARG+ 47 (0.26) kept Peak 997 (2.92, 4.39, 57.40 ppm): 20 chemical-shift based assignments, quality = 0.813, support = 3.29, residual support = 53.0: O T HB2 ASP- 30 - HA ASP- 30 2.94 +/- 0.17 42.600% * 52.1321% (0.92 10.0 10.00 3.27 47.09) = 57.521% kept O T HB2 ASP- 70 - HA ASP- 70 2.97 +/- 0.08 41.571% * 38.3260% (0.68 10.0 10.00 3.31 62.42) = 41.266% kept HE2 LYS+ 33 - HA ASP- 30 4.62 +/- 1.22 9.712% * 2.4675% (0.28 1.0 1.00 3.07 15.30) = 0.621% kept HE3 LYS+ 33 - HA ASP- 30 4.54 +/- 0.98 5.827% * 3.9158% (0.52 1.0 1.00 2.65 15.30) = 0.591% kept T HB2 ASP- 63 - HA ASP- 70 9.78 +/- 1.32 0.041% * 0.3833% (0.68 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA ASP- 30 11.47 +/- 0.97 0.014% * 0.5213% (0.92 1.0 10.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 70 8.24 +/- 1.54 0.187% * 0.0344% (0.61 1.0 1.00 0.02 0.02) = 0.000% T HE3 LYS+ 58 - HA ASP- 70 10.90 +/- 1.88 0.035% * 0.1183% (0.21 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA ASP- 30 13.96 +/- 0.81 0.004% * 0.5213% (0.92 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA ASP- 70 14.07 +/- 0.96 0.004% * 0.3833% (0.68 1.0 10.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 30 22.68 +/- 1.02 0.000% * 0.5110% (0.90 1.0 10.00 0.02 0.02) = 0.000% T HE3 LYS+ 58 - HA ASP- 30 21.13 +/- 1.03 0.000% * 0.1609% (0.28 1.0 10.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 30 18.70 +/- 1.05 0.001% * 0.0468% (0.82 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 70 28.30 +/- 1.51 0.000% * 0.3757% (0.66 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 70 19.30 +/- 2.35 0.001% * 0.0232% (0.41 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 18.25 +/- 1.18 0.001% * 0.0217% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 16.80 +/- 1.00 0.001% * 0.0059% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 19.02 +/- 1.36 0.001% * 0.0118% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 30 21.06 +/- 1.45 0.000% * 0.0080% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 30 27.96 +/- 0.96 0.000% * 0.0316% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 998 (2.50, 4.39, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.668, support = 3.0, residual support = 47.1: O HB3 ASP- 30 - HA ASP- 30 2.69 +/- 0.22 99.766% * 99.4590% (0.67 10.0 3.00 47.09) = 100.000% kept HB3 ASP- 63 - HA ASP- 70 9.73 +/- 1.00 0.067% * 0.0806% (0.54 1.0 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 30 16.35 +/- 6.41 0.143% * 0.0185% (0.12 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASP- 30 12.31 +/- 1.06 0.014% * 0.1097% (0.74 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 70 14.64 +/- 0.92 0.005% * 0.0731% (0.49 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 70 18.57 +/- 2.45 0.001% * 0.0311% (0.21 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 30 20.51 +/- 1.08 0.001% * 0.0721% (0.48 1.0 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 70 23.25 +/- 6.61 0.001% * 0.0136% (0.09 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HA ASP- 30 21.48 +/- 2.44 0.001% * 0.0271% (0.18 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 70 26.93 +/- 1.08 0.000% * 0.0530% (0.36 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 30 27.80 +/- 0.86 0.000% * 0.0423% (0.28 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HA ASP- 70 28.44 +/- 3.37 0.000% * 0.0199% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1000 (2.56, 2.56, 40.90 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (0.89) kept Peak 1001 (4.47, 4.47, 56.10 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (0.84) kept Peak 1002 (2.40, 2.40, 40.57 ppm): 1 diagonal assignment: * HB3 ASP- 55 - HB3 ASP- 55 (0.94) kept Peak 1003 (2.96, 2.96, 40.57 ppm): 1 diagonal assignment: * HB2 ASP- 55 - HB2 ASP- 55 (0.94) kept Peak 1004 (4.32, 2.40, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.927, support = 2.31, residual support = 28.8: O HA ASP- 55 - HB3 ASP- 55 2.96 +/- 0.13 99.987% * 99.5670% (0.93 10.0 2.31 28.84) = 100.000% kept HA SER 95 - HB3 ASP- 55 27.20 +/- 6.95 0.005% * 0.0985% (0.92 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HB3 ASP- 55 17.59 +/- 1.69 0.003% * 0.0871% (0.81 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 55 18.52 +/- 1.76 0.002% * 0.0839% (0.78 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HB3 ASP- 55 19.83 +/- 1.50 0.002% * 0.0450% (0.42 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 55 24.03 +/- 2.35 0.000% * 0.0377% (0.35 1.0 0.02 0.02) = 0.000% HA ASN 29 - HB3 ASP- 55 24.16 +/- 1.47 0.000% * 0.0310% (0.29 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HB3 ASP- 55 26.49 +/- 1.49 0.000% * 0.0343% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 ASP- 55 51.06 +/-15.23 0.000% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.32, 2.96, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 3.0, residual support = 28.8: O HA ASP- 55 - HB2 ASP- 55 2.70 +/- 0.14 99.994% * 99.5237% (0.92 10.0 3.00 28.84) = 100.000% kept HA ASP- 75 - HB2 ASP- 55 17.05 +/- 1.52 0.002% * 0.0995% (0.92 1.0 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 55 27.78 +/- 6.86 0.001% * 0.1006% (0.93 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 55 19.05 +/- 1.85 0.001% * 0.0657% (0.61 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HB2 ASP- 55 19.65 +/- 1.39 0.001% * 0.0657% (0.61 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 55 24.28 +/- 2.34 0.000% * 0.0575% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 55 24.62 +/- 1.42 0.000% * 0.0494% (0.46 1.0 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 55 25.56 +/- 2.61 0.000% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 55 26.78 +/- 1.43 0.000% * 0.0201% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1006 (4.32, 4.32, 56.10 ppm): 3 diagonal assignments: * HA ASP- 55 - HA ASP- 55 (1.00) kept HA LYS+ 66 - HA LYS+ 66 (0.17) kept HA ASN 29 - HA ASN 29 (0.09) kept Peak 1007 (4.70, 4.70, 53.84 ppm): 2 diagonal assignments: * HA ASP- 63 - HA ASP- 63 (0.97) kept HA ASN 88 - HA ASN 88 (0.19) kept Peak 1008 (2.50, 4.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 3.78, residual support = 25.9: O HB3 ASP- 63 - HA ASP- 63 2.79 +/- 0.17 99.850% * 99.7654% (0.90 10.0 3.78 25.92) = 100.000% kept QB MET 96 - HA ASP- 63 17.16 +/- 8.80 0.076% * 0.0241% (0.22 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 63 12.27 +/- 1.05 0.018% * 0.0937% (0.84 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HA ASN 88 14.18 +/- 4.19 0.026% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% QB MET 96 - HA ASN 88 15.08 +/- 3.56 0.028% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASN 88 19.99 +/- 2.94 0.001% * 0.0196% (0.18 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 63 24.46 +/- 1.84 0.000% * 0.0406% (0.36 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASN 88 21.80 +/- 1.84 0.001% * 0.0184% (0.17 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 63 22.82 +/- 1.68 0.000% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASN 88 26.02 +/- 2.87 0.000% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.91, 4.70, 53.84 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 3.78, residual support = 25.9: O HB2 ASP- 63 - HA ASP- 63 2.88 +/- 0.22 99.817% * 99.2573% (0.90 10.0 3.78 25.92) = 100.000% kept HB2 ASP- 70 - HA ASP- 63 9.87 +/- 0.79 0.080% * 0.0993% (0.90 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 63 11.27 +/- 1.38 0.036% * 0.0861% (0.78 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASP- 63 12.03 +/- 0.85 0.021% * 0.0993% (0.90 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 63 12.27 +/- 1.46 0.021% * 0.0166% (0.15 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 63 18.23 +/- 1.48 0.002% * 0.1073% (0.97 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASP- 63 15.47 +/- 1.57 0.006% * 0.0166% (0.15 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASN 88 18.25 +/- 4.20 0.005% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASN 88 16.52 +/- 1.61 0.004% * 0.0169% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 63 22.99 +/- 2.06 0.001% * 0.0898% (0.81 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HA ASN 88 20.11 +/- 2.86 0.001% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASP- 63 27.31 +/- 2.09 0.000% * 0.0898% (0.81 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASN 88 21.66 +/- 1.78 0.001% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASN 88 17.04 +/- 1.88 0.004% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HA ASN 88 25.67 +/- 2.31 0.000% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASN 88 25.39 +/- 2.92 0.000% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASN 88 28.57 +/- 1.95 0.000% * 0.0210% (0.19 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASN 88 23.65 +/- 2.63 0.000% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1010 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1011 (2.50, 2.50, 40.25 ppm): 2 diagonal assignments: * HB3 ASP- 63 - HB3 ASP- 63 (0.75) kept HB3 ASP- 30 - HB3 ASP- 30 (0.74) kept Peak 1012 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1013 (2.63, 2.63, 40.25 ppm): 1 diagonal assignment: * HB3 ASP- 70 - HB3 ASP- 70 (0.75) kept Peak 1014 (4.39, 2.63, 40.25 ppm): 9 chemical-shift based assignments, quality = 0.748, support = 3.31, residual support = 62.4: O T HA ASP- 70 - HB3 ASP- 70 2.74 +/- 0.15 99.923% * 99.5412% (0.75 10.0 10.00 3.31 62.42) = 100.000% kept HA1 GLY 59 - HB3 ASP- 70 11.55 +/- 2.44 0.042% * 0.0528% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 ASP- 70 13.49 +/- 2.28 0.014% * 0.0768% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB3 ASP- 70 12.25 +/- 0.72 0.014% * 0.0413% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB3 ASP- 70 14.46 +/- 0.87 0.005% * 0.1004% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB3 ASP- 70 19.43 +/- 1.85 0.001% * 0.0569% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 ASP- 70 49.88 +/-11.29 0.000% * 0.0901% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 ASP- 70 24.03 +/- 1.32 0.000% * 0.0250% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HB3 ASP- 70 57.41 +/-12.00 0.000% * 0.0155% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1015 (4.39, 4.39, 57.08 ppm): 1 diagonal assignment: * HA ASP- 70 - HA ASP- 70 (0.76) kept Peak 1016 (4.33, 4.33, 56.75 ppm): 1 diagonal assignment: * HA ASP- 75 - HA ASP- 75 (0.98) kept Peak 1017 (2.67, 2.67, 42.84 ppm): 1 diagonal assignment: * HB2 ASP- 75 - HB2 ASP- 75 (0.78) kept Peak 1018 (2.60, 2.60, 42.84 ppm): 1 diagonal assignment: * HB3 ASP- 75 - HB3 ASP- 75 (0.78) kept Peak 1019 (2.87, 2.87, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 83 - HB2 ASP- 83 (0.76) kept Peak 1020 (2.45, 2.45, 41.54 ppm): 3 diagonal assignments: * HB3 ASP- 83 - HB3 ASP- 83 (0.77) kept HB3 ASP- 90 - HB3 ASP- 90 (0.05) kept HB3 ASP- 54 - HB3 ASP- 54 (0.04) kept Peak 1021 (4.87, 4.87, 53.19 ppm): 1 diagonal assignment: * HA ASP- 83 - HA ASP- 83 (0.65) kept Peak 1022 (2.86, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 3.0, residual support = 37.4: O T HB2 ASP- 83 - HA ASP- 83 2.53 +/- 0.17 99.999% * 99.9617% (0.48 10.0 10.00 3.00 37.35) = 100.000% kept HB3 TYR 100 - HA ASP- 83 22.18 +/- 5.03 0.001% * 0.0383% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1023 (2.43, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 37.4: O T HB3 ASP- 83 - HA ASP- 83 2.91 +/- 0.21 99.997% * 99.8372% (0.38 10.0 10.00 3.00 37.35) = 100.000% kept HG3 MET 26 - HA ASP- 83 17.36 +/- 1.39 0.003% * 0.1628% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1025 (2.55, 2.55, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 90 - HB2 ASP- 90 (0.92) kept Peak 1026 (2.47, 2.47, 41.22 ppm): 3 diagonal assignments: * HB3 ASP- 90 - HB3 ASP- 90 (0.92) kept QB ASP- 15 - QB ASP- 15 (0.64) kept HB3 ASP- 83 - HB3 ASP- 83 (0.08) kept Peak 1027 (4.49, 4.49, 54.81 ppm): 1 diagonal assignment: * HA ASP- 90 - HA ASP- 90 (0.88) kept Peak 1028 (2.47, 4.49, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.878, support = 2.37, residual support = 30.5: O T HB3 ASP- 90 - HA ASP- 90 2.65 +/- 0.24 99.928% * 98.7768% (0.88 10.0 10.00 2.37 30.53) = 100.000% kept T QB ASP- 15 - HA ASP- 90 16.21 +/- 5.72 0.022% * 0.7909% (0.70 1.0 10.00 0.02 0.02) = 0.000% T HB3 ASP- 83 - HA ASP- 90 10.66 +/- 2.15 0.050% * 0.3369% (0.30 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 90 28.08 +/- 4.23 0.000% * 0.0953% (0.85 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1029 (2.55, 4.49, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 3.57, residual support = 30.5: O T HB2 ASP- 90 - HA ASP- 90 2.83 +/- 0.27 99.954% * 99.1348% (0.88 10.0 10.00 3.57 30.53) = 100.000% kept T HB3 ASP- 44 - HA ASP- 90 15.38 +/- 3.27 0.013% * 0.8280% (0.73 1.0 10.00 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 90 13.38 +/- 2.21 0.032% * 0.0372% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1030 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: * HA ASP- 93 - HA ASP- 93 (0.80) kept HA LYS+ 20 - HA LYS+ 20 (0.05) kept Peak 1031 (2.70, 4.51, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.789, support = 2.96, residual support = 27.0: O T HB2 ASP- 93 - HA ASP- 93 2.73 +/- 0.27 99.949% * 99.5480% (0.79 10.0 10.00 2.96 26.98) = 100.000% kept HB2 ASP- 44 - HA ASP- 93 13.97 +/- 5.89 0.044% * 0.0804% (0.64 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 93 - HA LYS+ 20 23.58 +/- 4.52 0.002% * 0.2588% (0.21 1.0 10.00 0.02 0.02) = 0.000% HB3 PHE 51 - HA ASP- 93 22.06 +/- 4.39 0.002% * 0.0729% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 51 - HA LYS+ 20 16.92 +/- 1.48 0.003% * 0.0190% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 20 18.14 +/- 1.45 0.002% * 0.0209% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1032 (2.59, 4.51, 54.16 ppm): 16 chemical-shift based assignments, quality = 0.768, support = 2.96, residual support = 27.0: O T HB3 ASP- 93 - HA ASP- 93 2.52 +/- 0.24 99.031% * 99.1263% (0.77 10.0 10.00 2.96 26.98) = 100.000% kept QG MET 18 - HA LYS+ 20 6.44 +/- 0.63 0.560% * 0.0194% (0.15 1.0 1.00 0.02 8.80) = 0.000% QB ASN 29 - HA ASP- 93 14.50 +/- 7.17 0.122% * 0.0422% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG MET 18 - HA ASP- 93 18.39 +/- 4.93 0.035% * 0.0746% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA LYS+ 20 7.45 +/- 0.57 0.184% * 0.0130% (0.10 1.0 1.00 0.02 1.15) = 0.000% HB3 TYR 5 - HA LYS+ 20 9.74 +/- 0.41 0.034% * 0.0267% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 93 17.51 +/- 3.48 0.007% * 0.0948% (0.74 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 93 14.96 +/- 2.92 0.007% * 0.0461% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 20 11.71 +/- 0.63 0.012% * 0.0204% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 93 - HA LYS+ 20 23.16 +/- 4.58 0.001% * 0.2577% (0.20 1.0 10.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA LYS+ 20 13.82 +/- 0.58 0.005% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 93 24.21 +/- 4.17 0.000% * 0.1027% (0.80 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA LYS+ 20 16.00 +/- 0.63 0.002% * 0.0110% (0.09 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA LYS+ 20 23.23 +/- 6.16 0.001% * 0.0120% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 93 25.66 +/- 4.16 0.000% * 0.0500% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HA ASP- 93 27.72 +/- 4.04 0.000% * 0.0785% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1033 (2.70, 2.70, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 93 - HB2 ASP- 93 (0.96) kept Peak 1034 (2.59, 2.59, 41.54 ppm): 1 diagonal assignment: * HB3 ASP- 93 - HB3 ASP- 93 (0.96) kept Peak 1035 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: HA ASP- 93 - HA ASP- 93 (0.68) kept * HA LYS+ 20 - HA LYS+ 20 (0.17) kept Peak 1036 (5.38, 5.38, 54.81 ppm): 1 diagonal assignment: * HA LYS+ 21 - HA LYS+ 21 (0.73) kept Peak 1037 (1.35, 1.35, 38.31 ppm): 1 diagonal assignment: * HB2 LYS+ 20 - HB2 LYS+ 20 (0.87) kept Peak 1038 (1.12, 1.12, 38.31 ppm): 1 diagonal assignment: * HB3 LYS+ 20 - HB3 LYS+ 20 (0.87) kept Peak 1039 (1.48, 1.48, 34.75 ppm): 1 diagonal assignment: * HB2 LYS+ 21 - HB2 LYS+ 21 (0.77) kept Peak 1040 (1.31, 1.31, 34.75 ppm): 1 diagonal assignment: * HB3 LYS+ 21 - HB3 LYS+ 21 (0.69) kept Peak 1042 (1.30, 1.30, 25.04 ppm): 4 diagonal assignments: QG LYS+ 92 - QG LYS+ 92 (0.46) kept QG LYS+ 21 - QG LYS+ 21 (0.26) kept * HG2 LYS+ 20 - HG2 LYS+ 20 (0.16) kept QG LYS+ 99 - QG LYS+ 99 (0.02) kept Peak 1043 (1.11, 1.11, 25.04 ppm): 1 diagonal assignment: * HG3 LYS+ 20 - HG3 LYS+ 20 (0.81) kept Peak 1044 (1.52, 1.52, 29.57 ppm): 3 diagonal assignments: * QD LYS+ 21 - QD LYS+ 21 (0.79) kept QD LYS+ 118 - QD LYS+ 118 (0.74) kept QD LYS+ 32 - QD LYS+ 32 (0.21) kept Peak 1045 (1.54, 1.54, 28.93 ppm): 1 diagonal assignment: * HD3 LYS+ 20 - HD3 LYS+ 20 (1.00) kept Peak 1046 (1.78, 1.78, 28.93 ppm): 1 diagonal assignment: * HD2 LYS+ 20 - HD2 LYS+ 20 (1.00) kept Peak 1047 (3.61, 3.61, 61.28 ppm): 1 diagonal assignment: * HA LYS+ 32 - HA LYS+ 32 (0.97) kept Peak 1048 (3.89, 3.89, 58.69 ppm): 2 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (0.83) kept HA LEU 68 - HA LEU 68 (0.27) kept Peak 1049 (4.12, 4.12, 58.69 ppm): 1 diagonal assignment: * HA LYS+ 34 - HA LYS+ 34 (0.92) kept Peak 1050 (1.85, 1.85, 32.48 ppm): 1 diagonal assignment: * QB LYS+ 32 - QB LYS+ 32 (0.99) kept Peak 1051 (1.97, 1.97, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 33 - HB2 LYS+ 33 (0.94) kept Peak 1052 (1.90, 1.90, 31.84 ppm): 1 diagonal assignment: * HB3 LYS+ 33 - HB3 LYS+ 33 (0.94) kept Peak 1053 (2.12, 2.12, 32.16 ppm): 1 diagonal assignment: * HB2 LYS+ 34 - HB2 LYS+ 34 (0.96) kept Peak 1054 (2.01, 2.01, 32.16 ppm): 2 diagonal assignments: * HB3 LYS+ 34 - HB3 LYS+ 34 (0.96) kept QG MET 96 - QG MET 96 (0.01) kept Peak 1055 (1.10, 1.10, 26.66 ppm): 1 diagonal assignment: * HG3 LYS+ 32 - HG3 LYS+ 32 (0.97) kept Peak 1056 (1.83, 1.83, 26.66 ppm): 1 diagonal assignment: * HG2 LYS+ 32 - HG2 LYS+ 32 (0.97) kept Peak 1057 (1.49, 1.49, 25.04 ppm): 1 diagonal assignment: * QG LYS+ 33 - QG LYS+ 33 (0.81) kept Peak 1058 (1.63, 1.63, 26.01 ppm): 1 diagonal assignment: * HG2 LYS+ 34 - HG2 LYS+ 34 (0.88) kept Peak 1059 (1.57, 1.57, 26.01 ppm): 1 diagonal assignment: * HG3 LYS+ 34 - HG3 LYS+ 34 (0.88) kept Peak 1060 (1.51, 1.51, 29.90 ppm): 3 diagonal assignments: * QD LYS+ 32 - QD LYS+ 32 (1.00) kept QD LYS+ 21 - QD LYS+ 21 (0.55) kept QD LYS+ 118 - QD LYS+ 118 (0.15) kept Peak 1061 (1.72, 1.72, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 33 - HD2 LYS+ 33 (0.92) kept HD2 LYS+ 34 - HD2 LYS+ 34 (0.04) kept Peak 1062 (1.62, 1.62, 28.93 ppm): 2 diagonal assignments: * HD3 LYS+ 33 - HD3 LYS+ 33 (0.92) kept HD3 LYS+ 34 - HD3 LYS+ 34 (0.85) kept Peak 1063 (1.75, 1.75, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 34 - HD2 LYS+ 34 (0.92) kept HD2 LYS+ 33 - HD2 LYS+ 33 (0.04) kept Peak 1064 (1.63, 1.63, 28.93 ppm): 2 diagonal assignments: * HD3 LYS+ 34 - HD3 LYS+ 34 (0.92) kept HD3 LYS+ 33 - HD3 LYS+ 33 (0.85) kept Peak 1065 (2.63, 2.63, 42.52 ppm): 2 diagonal assignments: * HE3 LYS+ 32 - HE3 LYS+ 32 (0.84) kept QE LYS+ 99 - QE LYS+ 99 (0.03) kept Peak 1066 (2.98, 2.98, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 32 - HE2 LYS+ 32 (0.84) kept Peak 1067 (2.90, 2.90, 42.52 ppm): 1 diagonal assignment: * HE3 LYS+ 33 - HE3 LYS+ 33 (0.84) kept Peak 1068 (3.06, 3.06, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 34 - HE2 LYS+ 34 (0.92) kept Peak 1069 (2.94, 2.94, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 33 - HE2 LYS+ 33 (0.84) kept Peak 1070 (4.38, 4.38, 55.13 ppm): 1 diagonal assignment: * HA LYS+ 58 - HA LYS+ 58 (0.70) kept Peak 1071 (3.02, 4.38, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.696, support = 7.44, residual support = 264.4: * T HE2 LYS+ 58 - HA LYS+ 58 3.55 +/- 0.86 86.807% * 93.3370% (0.70 10.00 7.51 266.58) = 98.945% kept T HB2 ASP- 52 - HA LYS+ 58 5.69 +/- 0.82 13.119% * 6.5869% (0.10 10.00 1.04 59.67) = 1.055% kept HD3 ARG+ 47 - HA LYS+ 58 12.90 +/- 1.84 0.074% * 0.0233% (0.18 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HA LYS+ 58 31.43 +/- 6.04 0.000% * 0.0528% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.94, 4.38, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.703, support = 6.34, residual support = 266.6: * T HE3 LYS+ 58 - HA LYS+ 58 3.39 +/- 0.70 96.155% * 98.2648% (0.70 10.00 6.34 266.58) = 99.997% kept HB2 PHE 51 - HA LYS+ 58 7.49 +/- 0.52 1.580% * 0.0907% (0.65 1.00 0.02 80.67) = 0.002% HB2 ASP- 55 - HA LYS+ 58 10.32 +/- 1.47 2.034% * 0.0596% (0.43 1.00 0.02 0.02) = 0.001% T HB2 ASP- 63 - HA LYS+ 58 13.26 +/- 1.74 0.078% * 0.3033% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA LYS+ 58 13.05 +/- 1.84 0.071% * 0.3033% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA LYS+ 58 19.16 +/- 1.67 0.005% * 0.3033% (0.22 10.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HA LYS+ 58 21.94 +/- 2.37 0.003% * 0.4040% (0.29 10.00 0.02 0.02) = 0.000% HG2 MET 26 - HA LYS+ 58 17.99 +/- 2.08 0.011% * 0.0714% (0.51 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA LYS+ 58 12.54 +/- 2.41 0.058% * 0.0133% (0.10 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA LYS+ 58 21.15 +/- 1.66 0.003% * 0.0983% (0.70 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA LYS+ 58 45.74 +/-11.50 0.002% * 0.0881% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1074 (1.45, 1.45, 31.84 ppm): 1 diagonal assignment: * HB3 LYS+ 58 - HB3 LYS+ 58 (0.81) kept Peak 1075 (1.86, 1.86, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 58 - HB2 LYS+ 58 (0.81) kept Peak 1076 (1.42, 1.42, 23.75 ppm): 1 diagonal assignment: * HG2 LYS+ 58 - HG2 LYS+ 58 (0.95) kept Peak 1077 (1.33, 1.33, 23.75 ppm): 1 diagonal assignment: * HG3 LYS+ 58 - HG3 LYS+ 58 (0.95) kept Peak 1078 (1.58, 1.58, 27.63 ppm): 2 diagonal assignments: * QD LYS+ 58 - QD LYS+ 58 (0.92) kept HG2 ARG+ 47 - HG2 ARG+ 47 (0.83) kept Peak 1080 (3.02, 3.02, 41.54 ppm): 2 diagonal assignments: * HE2 LYS+ 58 - HE2 LYS+ 58 (0.44) kept HB2 ASP- 52 - HB2 ASP- 52 (0.01) kept Peak 1081 (2.94, 2.94, 41.54 ppm): 1 diagonal assignment: * HE3 LYS+ 58 - HE3 LYS+ 58 (0.44) kept Peak 1082 (4.34, 4.34, 56.10 ppm): 3 diagonal assignments: * HA LYS+ 66 - HA LYS+ 66 (0.85) kept HA ASN 29 - HA ASN 29 (0.61) kept HA ASP- 55 - HA ASP- 55 (0.20) kept Peak 1084 (4.34, 4.34, 59.66 ppm): 2 diagonal assignments: * HA LYS+ 69 - HA LYS+ 69 (0.81) kept HA SER 95 - HA SER 95 (0.22) kept Peak 1085 (1.55, 1.55, 33.45 ppm): 1 diagonal assignment: * HB3 LYS+ 69 - HB3 LYS+ 69 (0.46) kept Peak 1086 (1.88, 1.88, 33.45 ppm): 2 diagonal assignments: HB VAL 39 - HB VAL 39 (0.75) kept * HB2 LYS+ 69 - HB2 LYS+ 69 (0.22) kept Peak 1087 (1.78, 1.78, 35.07 ppm): 2 diagonal assignments: * HB3 LYS+ 66 - HB3 LYS+ 66 (0.94) kept QB ARG+ 78 - QB ARG+ 78 (0.04) kept Peak 1088 (1.91, 1.91, 35.07 ppm): 1 diagonal assignment: * HB2 LYS+ 66 - HB2 LYS+ 66 (0.94) kept Peak 1089 (1.42, 1.42, 26.34 ppm): 1 diagonal assignment: * HG3 LYS+ 66 - HG3 LYS+ 66 (0.93) kept Peak 1090 (1.53, 1.53, 26.34 ppm): 1 diagonal assignment: * HG2 LYS+ 66 - HG2 LYS+ 66 (0.93) kept Peak 1091 (1.56, 1.56, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 69 - QD LYS+ 69 (0.30) kept Peak 1092 (1.60, 1.60, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 66 - QD LYS+ 66 (0.91) kept Peak 1093 (3.08, 3.08, 38.31 ppm): 2 diagonal assignments: * HB2 ASN 12 - HB2 ASN 12 (0.88) kept HB2 TYR 107 - HB2 TYR 107 (0.06) kept Peak 1094 (0.12, 3.42, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.672, support = 6.85, residual support = 322.8: T QD2 LEU 57 - HA LEU 57 2.27 +/- 0.47 100.000% *100.0000% (0.67 10.00 6.85 322.82) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 1095 (1.43, 3.42, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.654, support = 6.39, residual support = 185.2: HB3 LYS+ 58 - HA LEU 57 4.28 +/- 0.13 62.438% * 58.0371% (0.68 6.76 185.26) = 71.281% kept HG2 LYS+ 58 - HA LEU 57 4.83 +/- 0.60 35.285% * 41.3709% (0.60 5.49 185.26) = 28.715% kept HG2 ARG+ 78 - HA LEU 57 9.26 +/- 1.66 1.796% * 0.0984% (0.39 0.02 0.02) = 0.003% QB ALA 13 - HA LEU 57 15.08 +/- 1.97 0.061% * 0.1644% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 57 11.64 +/- 1.81 0.273% * 0.0244% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LEU 57 14.80 +/- 1.86 0.046% * 0.1262% (0.50 0.02 0.02) = 0.000% QB ALA 65 - HA LEU 57 15.13 +/- 2.29 0.072% * 0.0593% (0.23 0.02 0.02) = 0.000% HG13 ILE 9 - HA LEU 57 16.14 +/- 1.74 0.030% * 0.1194% (0.47 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1096 (5.13, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 9.09, residual support = 153.5: T HA PHE 51 - HA LEU 57 3.22 +/- 0.63 99.919% * 99.8249% (0.60 10.00 9.09 153.48) = 100.000% kept HA LEU 7 - HA LEU 57 12.21 +/- 0.71 0.049% * 0.0355% (0.21 1.00 0.02 0.02) = 0.000% HA THR 11 - HA LEU 57 15.05 +/- 1.02 0.014% * 0.0879% (0.52 1.00 0.02 0.02) = 0.000% HA MET 46 - HA LEU 57 14.73 +/- 0.61 0.018% * 0.0516% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.04 A, kept. Peak 1097 (1.12, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 5.98, residual support = 203.7: O T HB3 LEU 68 - HB2 LEU 68 1.75 +/- 0.00 99.978% * 99.3489% (0.84 10.0 10.00 5.98 203.67) = 100.000% kept QG2 THR 2 - HB2 LEU 68 9.39 +/- 1.66 0.014% * 0.1086% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB2 LEU 68 10.88 +/- 0.76 0.002% * 0.1105% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 LEU 68 11.44 +/- 0.67 0.001% * 0.0993% (0.84 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 68 13.17 +/- 1.15 0.001% * 0.0972% (0.82 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LEU 68 10.67 +/- 1.05 0.002% * 0.0247% (0.21 1.0 1.00 0.02 0.19) = 0.000% HG3 LYS+ 20 - HB2 LEU 68 12.87 +/- 0.80 0.001% * 0.0583% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HB2 LEU 68 13.45 +/- 1.03 0.001% * 0.0455% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LEU 68 16.45 +/- 0.91 0.000% * 0.1069% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.60, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 3.3, residual support = 26.1: T HB VAL 73 - HB3 LEU 68 3.06 +/- 0.63 99.322% * 97.9224% (0.26 10.00 3.30 26.06) = 99.998% kept QD LYS+ 66 - HB3 LEU 68 8.47 +/- 0.65 0.408% * 0.3452% (0.92 1.00 0.02 2.91) = 0.001% QD LYS+ 58 - HB3 LEU 68 10.74 +/- 1.51 0.076% * 0.1448% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 68 11.16 +/- 1.55 0.064% * 0.1210% (0.32 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HB3 LEU 68 14.00 +/- 1.12 0.014% * 0.3399% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 68 12.64 +/- 1.07 0.043% * 0.0878% (0.23 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 68 12.63 +/- 0.88 0.036% * 0.0543% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HB3 LEU 68 15.82 +/- 1.44 0.008% * 0.2136% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 LEU 68 15.12 +/- 1.94 0.017% * 0.0878% (0.23 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB3 LEU 68 15.54 +/- 1.12 0.008% * 0.1579% (0.42 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 68 18.71 +/- 1.00 0.003% * 0.3399% (0.90 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 68 55.35 +/-10.26 0.000% * 0.1853% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.60, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 2.95, residual support = 26.1: HB VAL 73 - HB2 LEU 68 2.43 +/- 0.87 99.498% * 87.4434% (0.26 2.96 26.06) = 99.992% kept QD LYS+ 66 - HB2 LEU 68 8.53 +/- 0.63 0.265% * 2.0864% (0.92 0.02 2.91) = 0.006% QD LYS+ 58 - HB2 LEU 68 10.18 +/- 1.23 0.091% * 0.8751% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB2 LEU 68 10.48 +/- 1.70 0.037% * 0.7315% (0.32 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 LEU 68 13.38 +/- 0.98 0.012% * 2.0542% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 LEU 68 12.82 +/- 1.10 0.033% * 0.5308% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 LEU 68 12.86 +/- 1.05 0.038% * 0.3284% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 LEU 68 15.23 +/- 1.76 0.014% * 0.5308% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 68 15.10 +/- 1.18 0.006% * 0.9543% (0.42 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 LEU 68 15.19 +/- 1.61 0.004% * 1.2910% (0.57 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 LEU 68 18.74 +/- 1.02 0.003% * 2.0542% (0.90 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 68 55.38 +/-10.34 0.000% * 1.1199% (0.49 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.03 A, kept. Peak 1100 (1.60, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.169, support = 2.72, residual support = 26.0: HB VAL 73 - HG LEU 68 3.51 +/- 0.95 97.734% * 86.4946% (0.17 2.72 26.06) = 99.961% kept QD LYS+ 66 - HG LEU 68 8.60 +/- 0.76 1.052% * 2.2441% (0.60 0.02 2.91) = 0.028% HG3 LYS+ 34 - HG LEU 68 11.20 +/- 1.20 0.361% * 0.5709% (0.15 0.02 0.02) = 0.002% QD LYS+ 58 - HG LEU 68 10.95 +/- 1.32 0.212% * 0.9412% (0.25 0.02 0.02) = 0.002% HB3 GLN 49 - HG LEU 68 12.87 +/- 1.36 0.064% * 2.2094% (0.59 0.02 0.02) = 0.002% HB3 LYS+ 58 - HG LEU 68 11.13 +/- 1.86 0.136% * 0.7868% (0.21 0.02 0.02) = 0.001% HD3 LYS+ 34 - HG LEU 68 11.22 +/- 1.03 0.229% * 0.3532% (0.09 0.02 0.02) = 0.001% HD3 LYS+ 33 - HG LEU 68 13.38 +/- 1.95 0.133% * 0.5709% (0.15 0.02 0.02) = 0.001% HG2 ARG+ 47 - HG LEU 68 14.09 +/- 1.15 0.041% * 1.0264% (0.27 0.02 0.02) = 0.001% HB3 LEU 37 - HG LEU 68 17.09 +/- 1.19 0.017% * 2.2094% (0.59 0.02 0.02) = 0.000% HB2 LEU 57 - HG LEU 68 15.35 +/- 1.59 0.021% * 1.3886% (0.37 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 68 54.67 +/- 9.91 0.000% * 1.2045% (0.32 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.04 A, kept. Peak 1102 (6.43, 2.19, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.23, residual support = 57.9: T QE TYR 5 - HB2 LEU 68 3.44 +/- 0.44 100.000% *100.0000% (0.71 10.00 5.23 57.86) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.01 A, kept. Peak 1103 (6.70, 2.19, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.529, support = 4.99, residual support = 57.9: T QD TYR 5 - HB2 LEU 68 2.09 +/- 0.36 99.996% * 99.9509% (0.53 10.00 4.99 57.86) = 100.000% kept QD PHE 51 - HB2 LEU 68 12.36 +/- 0.90 0.004% * 0.0491% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1105 (6.43, 1.13, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.23, residual support = 57.9: T QE TYR 5 - HB3 LEU 68 3.46 +/- 0.57 100.000% *100.0000% (0.71 10.00 5.23 57.86) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.02 A, kept. Peak 1106 (6.70, 1.13, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.748, support = 5.03, residual support = 57.9: T QD TYR 5 - HB3 LEU 68 2.48 +/- 0.60 99.991% * 99.9392% (0.75 10.00 5.03 57.86) = 100.000% kept QD PHE 51 - HB3 LEU 68 13.01 +/- 1.21 0.009% * 0.0608% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1107 (8.47, 1.13, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.278, support = 7.17, residual support = 162.8: O HN LEU 68 - HB3 LEU 68 2.81 +/- 0.49 79.091% * 42.6920% (0.16 10.0 7.15 203.67) = 74.004% kept HN LYS+ 69 - HB3 LEU 68 3.58 +/- 0.49 20.850% * 56.8883% (0.60 1.0 7.21 46.60) = 25.996% kept HN GLU- 60 - HB3 LEU 68 11.70 +/- 2.37 0.059% * 0.0482% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LEU 68 24.39 +/- 2.26 0.000% * 0.2432% (0.93 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HB3 LEU 68 22.79 +/- 0.89 0.000% * 0.1283% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1108 (8.46, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 7.44, residual support = 46.6: HN LYS+ 69 - HB2 LEU 68 3.93 +/- 0.34 99.994% * 99.4861% (0.84 7.44 46.60) = 100.000% kept HN ASP- 15 - HB2 LEU 68 22.32 +/- 0.77 0.004% * 0.2387% (0.75 0.02 0.02) = 0.000% HN GLU- 89 - HB2 LEU 68 23.93 +/- 2.09 0.003% * 0.2752% (0.86 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.21 A, kept. Peak 1109 (8.47, 3.87, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 7.29, residual support = 173.4: O HN LEU 68 - HA LEU 68 2.73 +/- 0.05 80.533% * 49.8818% (0.26 10.0 7.10 203.67) = 80.717% kept O HN LYS+ 69 - HA LEU 68 3.47 +/- 0.04 19.239% * 49.8818% (0.26 10.0 8.11 46.60) = 19.283% kept HN GLU- 60 - HA LEU 68 9.50 +/- 2.47 0.226% * 0.0546% (0.28 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA LEU 68 22.96 +/- 2.21 0.000% * 0.1153% (0.60 1.0 0.02 0.02) = 0.000% HN ASN 12 - HA LEU 68 18.86 +/- 0.94 0.001% * 0.0296% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HA LEU 68 22.88 +/- 0.79 0.000% * 0.0370% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1111 (8.48, 0.85, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.59, support = 7.11, residual support = 197.5: HN LEU 68 - QD1 LEU 68 3.17 +/- 0.57 75.199% * 71.2845% (0.61 7.10 203.67) = 96.175% kept HN LYS+ 69 - QD1 LEU 68 4.71 +/- 0.37 7.435% * 26.0847% (0.20 7.97 46.60) = 3.480% kept HN GLU- 60 - QD1 LEU 50 5.52 +/- 1.38 10.934% * 1.7446% (0.14 0.75 0.02) = 0.342% HN LEU 68 - QD1 LEU 7 5.64 +/- 0.64 3.894% * 0.0306% (0.09 0.02 0.02) = 0.002% HN GLU- 60 - QD1 LEU 68 10.52 +/- 1.89 0.151% * 0.2141% (0.65 0.02 0.02) = 0.001% HN LEU 68 - QD1 LEU 50 7.75 +/- 0.67 0.505% * 0.0436% (0.13 0.02 0.02) = 0.000% HN LYS+ 69 - QD1 LEU 7 6.65 +/- 0.45 1.116% * 0.0100% (0.03 0.02 0.02) = 0.000% HN LYS+ 69 - QD1 LEU 50 7.62 +/- 0.41 0.491% * 0.0142% (0.04 0.02 0.02) = 0.000% HN GLU- 60 - QD1 LEU 7 9.76 +/- 1.72 0.214% * 0.0326% (0.10 0.02 0.02) = 0.000% HN ASN 12 - QD1 LEU 68 14.82 +/- 0.94 0.010% * 0.1361% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QD1 LEU 68 19.57 +/- 1.79 0.002% * 0.2141% (0.65 0.02 0.02) = 0.000% HN ASN 12 - QD1 LEU 7 13.07 +/- 0.50 0.019% * 0.0207% (0.06 0.02 0.02) = 0.000% HN ASN 12 - QD1 LEU 50 14.22 +/- 0.91 0.012% * 0.0296% (0.09 0.02 0.02) = 0.000% HN GLU- 89 - QD1 LEU 50 17.88 +/- 2.34 0.004% * 0.0465% (0.14 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 68 17.51 +/- 0.57 0.003% * 0.0448% (0.14 0.02 0.02) = 0.000% HN GLU- 89 - QD1 LEU 7 18.45 +/- 1.98 0.003% * 0.0326% (0.10 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 7 15.40 +/- 0.54 0.007% * 0.0068% (0.02 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 50 17.57 +/- 0.86 0.003% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.09 A, kept. Peak 1112 (8.49, 2.19, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 7.2, residual support = 203.7: HN LEU 68 - HG LEU 68 3.09 +/- 0.94 99.480% * 99.3765% (0.53 7.20 203.67) = 99.999% kept HN GLU- 60 - HG LEU 68 10.99 +/- 2.50 0.510% * 0.2854% (0.55 0.02 0.02) = 0.001% HN ASN 12 - HG LEU 68 17.75 +/- 1.46 0.009% * 0.2186% (0.42 0.02 0.02) = 0.000% HN GLU- 89 - HG LEU 68 22.73 +/- 2.37 0.002% * 0.1195% (0.23 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.12 A, kept. Peak 1113 (8.48, 0.59, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.604, support = 7.47, residual support = 202.7: HN LEU 68 - QD2 LEU 68 2.01 +/- 0.41 98.329% * 72.5603% (0.61 7.46 203.67) = 99.395% kept HN LYS+ 69 - QD2 LEU 68 4.16 +/- 0.27 1.617% * 26.8497% (0.20 8.46 46.60) = 0.605% kept HN GLU- 60 - QD2 LEU 68 8.83 +/- 1.91 0.051% * 0.2074% (0.65 0.02 0.02) = 0.000% HN ASN 12 - QD2 LEU 68 14.63 +/- 1.32 0.003% * 0.1318% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QD2 LEU 68 18.34 +/- 1.87 0.000% * 0.2074% (0.65 0.02 0.02) = 0.000% HN ASP- 15 - QD2 LEU 68 17.78 +/- 0.74 0.001% * 0.0434% (0.14 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1114 (3.58, 2.19, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.78, support = 6.19, residual support = 50.0: T HA ALA 24 - HB2 LEU 68 2.92 +/- 0.60 99.576% * 99.8042% (0.78 10.00 6.19 50.03) = 100.000% kept HA2 GLY 25 - HB2 LEU 68 7.84 +/- 0.67 0.343% * 0.0676% (0.53 1.00 0.02 19.75) = 0.000% HA LYS+ 32 - HB2 LEU 68 10.61 +/- 1.18 0.078% * 0.0369% (0.29 1.00 0.02 0.19) = 0.000% HD3 PRO 17 - HB2 LEU 68 18.70 +/- 1.58 0.003% * 0.0913% (0.71 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1115 (3.59, 1.13, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.901, support = 6.75, residual support = 50.0: T HA ALA 24 - HB3 LEU 68 2.32 +/- 1.02 99.407% * 99.8154% (0.90 10.00 6.75 50.03) = 100.000% kept HA2 GLY 25 - HB3 LEU 68 7.10 +/- 1.02 0.453% * 0.0388% (0.35 1.00 0.02 19.75) = 0.000% HA LYS+ 32 - HB3 LEU 68 10.78 +/- 1.22 0.137% * 0.0503% (0.45 1.00 0.02 0.19) = 0.000% HD3 PRO 17 - HB3 LEU 68 19.26 +/- 1.57 0.003% * 0.0955% (0.86 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1116 (4.36, 3.88, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.16, residual support = 48.2: O T HB2 SER 67 - HB3 SER 67 1.75 +/- 0.00 99.555% * 97.9540% (1.00 10.0 10.00 3.16 48.24) = 99.999% kept T HA ALA 65 - HB3 SER 67 6.98 +/- 1.36 0.054% * 0.9062% (0.92 1.0 10.00 0.02 0.63) = 0.000% T HA LYS+ 69 - HB3 SER 67 6.03 +/- 0.84 0.101% * 0.4036% (0.41 1.0 10.00 0.02 31.48) = 0.000% HA LYS+ 66 - HB3 SER 67 4.89 +/- 0.67 0.284% * 0.0478% (0.49 1.0 1.00 0.02 79.09) = 0.000% T HA ASN 29 - HB3 SER 67 11.64 +/- 1.01 0.001% * 0.5558% (0.57 1.0 10.00 0.02 0.02) = 0.000% HA VAL 4 - HB3 SER 67 9.46 +/- 0.61 0.004% * 0.0713% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 SER 67 15.52 +/- 2.25 0.000% * 0.0368% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 SER 67 48.68 +/-10.61 0.000% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1117 (4.66, 3.88, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.2, residual support = 48.2: O T HA SER 67 - HB3 SER 67 2.70 +/- 0.18 97.223% * 99.6634% (0.97 10.0 10.00 3.20 48.24) = 99.999% kept HA SER 27 - HB3 SER 67 5.44 +/- 1.23 2.752% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.001% HA LEU 61 - HB3 SER 67 11.95 +/- 1.72 0.023% * 0.0997% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 47 - HB3 SER 67 16.91 +/- 1.23 0.002% * 0.0827% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB3 SER 67 21.57 +/- 0.73 0.000% * 0.0543% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HB3 SER 67 21.80 +/- 0.99 0.000% * 0.0425% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB3 SER 67 28.05 +/- 1.38 0.000% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.30, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1119 (8.47, 3.88, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.368, support = 5.69, residual support = 34.0: HN LYS+ 69 - HB3 SER 67 3.50 +/- 0.77 67.358% * 42.9778% (0.34 5.51 31.48) = 61.253% kept HN LEU 68 - HB3 SER 67 3.98 +/- 0.37 32.580% * 56.2068% (0.41 5.98 38.11) = 38.747% kept HN GLU- 60 - HB3 SER 67 13.57 +/- 2.78 0.059% * 0.2051% (0.45 0.02 0.02) = 0.000% HN GLU- 89 - HB3 SER 67 26.83 +/- 2.42 0.001% * 0.3821% (0.84 0.02 0.02) = 0.000% HN ASN 12 - HB3 SER 67 23.26 +/- 1.35 0.001% * 0.1141% (0.25 0.02 0.02) = 0.000% HN ASP- 15 - HB3 SER 67 27.42 +/- 0.66 0.000% * 0.1141% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1120 (8.67, 3.88, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.98, residual support = 48.2: O HN SER 67 - HB3 SER 67 2.72 +/- 0.44 99.997% * 99.8141% (0.61 10.0 5.98 48.24) = 100.000% kept HN ALA 81 - HB3 SER 67 18.13 +/- 1.16 0.002% * 0.0561% (0.34 1.0 0.02 0.02) = 0.000% HN VAL 84 - HB3 SER 67 21.48 +/- 1.34 0.001% * 0.0932% (0.57 1.0 0.02 0.02) = 0.000% HN THR 85 - HB3 SER 67 23.23 +/- 1.20 0.000% * 0.0366% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1121 (3.88, 4.36, 24.39 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 3.16, residual support = 48.2: O T HB3 SER 67 - HB2 SER 67 1.75 +/- 0.00 99.868% * 99.3501% (0.98 10.0 10.00 3.16 48.24) = 100.000% kept HA LEU 68 - HB2 SER 67 5.33 +/- 0.25 0.131% * 0.1014% (1.00 1.0 1.00 0.02 38.11) = 0.000% QB SER 95 - HB2 SER 67 20.53 +/- 8.38 0.001% * 0.0736% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 SER 67 15.21 +/- 0.89 0.000% * 0.0656% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB2 SER 67 21.90 +/- 1.30 0.000% * 0.1014% (1.00 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB2 SER 67 20.44 +/- 1.09 0.000% * 0.0574% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 SER 67 21.96 +/- 1.07 0.000% * 0.0812% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB2 SER 67 23.40 +/- 0.77 0.000% * 0.0736% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 SER 67 43.94 +/- 9.66 0.000% * 0.0959% (0.95 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.56, 4.36, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 5.13, residual support = 48.0: T HA2 GLY 25 - HB2 SER 67 3.97 +/- 0.45 100.000% *100.0000% (0.84 10.00 5.13 47.97) = 100.000% kept Distance limit 4.13 A violated in 1 structures by 0.11 A, kept. Peak 1123 (3.56, 3.88, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.0, residual support = 48.0: HA2 GLY 25 - HB3 SER 67 4.96 +/- 0.63 100.000% *100.0000% (0.84 4.00 47.97) = 100.000% kept Distance limit 4.24 A violated in 7 structures by 0.72 A, kept. Peak 1124 (4.07, 3.88, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.64, residual support = 48.0: HA1 GLY 25 - HB3 SER 67 3.35 +/- 0.60 99.860% * 93.3914% (0.73 1.00 4.64 47.97) = 100.000% kept HD2 PRO 23 - HB3 SER 67 10.40 +/- 0.68 0.137% * 0.1234% (0.22 1.00 0.02 0.02) = 0.000% T HB2 SER 45 - HB3 SER 67 21.73 +/- 1.22 0.002% * 5.3500% (0.97 10.00 0.02 0.02) = 0.000% HA1 GLY 40 - HB3 SER 67 24.13 +/- 1.15 0.001% * 0.3808% (0.69 1.00 0.02 0.02) = 0.000% HB THR 106 - HB3 SER 67 40.16 +/- 8.95 0.000% * 0.5350% (0.97 1.00 0.02 0.02) = 0.000% HA THR 106 - HB3 SER 67 39.58 +/- 8.76 0.000% * 0.1097% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 SER 67 74.89 +/-12.32 0.000% * 0.1097% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 1 structures by 0.07 A, kept. Peak 1125 (4.08, 4.36, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.16, residual support = 48.0: T HA1 GLY 25 - HB2 SER 67 2.44 +/- 0.44 99.999% * 99.6939% (0.97 10.00 6.16 47.97) = 100.000% kept HB2 SER 45 - HB2 SER 67 21.69 +/- 1.14 0.000% * 0.0997% (0.97 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 SER 67 39.97 +/- 9.18 0.000% * 0.0750% (0.73 1.00 0.02 0.02) = 0.000% HA1 GLY 40 - HB2 SER 67 23.57 +/- 1.14 0.000% * 0.0388% (0.38 1.00 0.02 0.02) = 0.000% HA THR 106 - HB2 SER 67 39.37 +/- 9.04 0.000% * 0.0463% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 SER 67 74.85 +/-12.26 0.000% * 0.0463% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1126 (4.66, 4.36, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 48.2: O T HA SER 67 - HB2 SER 67 2.38 +/- 0.16 98.896% * 99.6634% (0.97 10.0 10.00 3.00 48.24) = 100.000% kept HA SER 27 - HB2 SER 67 5.53 +/- 0.85 1.093% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA LEU 61 - HB2 SER 67 12.33 +/- 1.68 0.009% * 0.0997% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 47 - HB2 SER 67 16.98 +/- 1.24 0.001% * 0.0827% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB2 SER 67 20.65 +/- 1.04 0.000% * 0.0543% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HB2 SER 67 21.06 +/- 1.26 0.000% * 0.0425% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB2 SER 67 27.46 +/- 1.61 0.000% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1127 (5.30, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1128 (8.48, 4.36, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.636, support = 5.59, residual support = 37.1: HN LEU 68 - HB2 SER 67 3.15 +/- 0.31 45.889% * 86.1104% (0.73 5.75 38.11) = 84.754% kept HN LYS+ 69 - HB2 SER 67 3.05 +/- 0.34 54.096% * 13.1397% (0.14 4.70 31.48) = 15.246% kept HN GLU- 60 - HB2 SER 67 13.87 +/- 2.59 0.015% * 0.3155% (0.76 0.02 0.02) = 0.000% HN ASN 12 - HB2 SER 67 22.90 +/- 1.60 0.000% * 0.2172% (0.53 0.02 0.02) = 0.000% HN GLU- 89 - HB2 SER 67 26.77 +/- 2.46 0.000% * 0.2172% (0.53 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1129 (8.67, 4.36, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.71, residual support = 48.2: O HN SER 67 - HB2 SER 67 3.58 +/- 0.27 99.988% * 99.8141% (0.61 10.0 5.71 48.24) = 100.000% kept HN ALA 81 - HB2 SER 67 17.69 +/- 1.32 0.008% * 0.0561% (0.34 1.0 0.02 0.02) = 0.000% HN VAL 84 - HB2 SER 67 21.44 +/- 1.33 0.002% * 0.0932% (0.57 1.0 0.02 0.02) = 0.000% HN THR 85 - HB2 SER 67 23.20 +/- 1.16 0.001% * 0.0366% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1130 (8.48, 4.66, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.588, support = 5.93, residual support = 38.1: O HN LEU 68 - HA SER 67 2.34 +/- 0.07 94.443% * 99.7319% (0.59 10.0 5.93 38.11) = 99.999% kept HN LYS+ 69 - HA SER 67 3.76 +/- 0.12 5.544% * 0.0186% (0.11 1.0 0.02 31.48) = 0.001% HN GLU- 60 - HA SER 67 12.23 +/- 2.53 0.013% * 0.1050% (0.62 1.0 0.02 0.02) = 0.000% HN ASN 12 - HA SER 67 21.08 +/- 1.64 0.000% * 0.0723% (0.43 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 67 24.64 +/- 2.45 0.000% * 0.0723% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1131 (8.69, 4.66, 56.43 ppm): 2 chemical-shift based assignments, quality = 0.727, support = 5.71, residual support = 48.2: O HN SER 67 - HA SER 67 2.85 +/- 0.05 99.996% * 99.8886% (0.73 10.0 5.71 48.24) = 100.000% kept HN ALA 81 - HA SER 67 15.94 +/- 1.32 0.004% * 0.1114% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1132 (1.98, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.298, support = 1.72, residual support = 40.9: T HB3 MET 26 - HG LEU 68 5.15 +/- 1.47 80.627% * 53.0668% (0.27 10.00 1.84 46.91) = 87.189% kept T HG3 PRO 23 - HG LEU 68 7.20 +/- 1.16 13.787% * 45.5621% (0.47 10.00 0.93 0.10) = 12.801% kept T HB3 GLU- 36 - HG LEU 68 15.63 +/- 1.07 0.221% * 0.9838% (0.47 10.00 0.02 0.02) = 0.004% HB2 LYS+ 33 - HG LEU 68 12.06 +/- 1.12 0.879% * 0.1218% (0.58 1.00 0.02 0.02) = 0.002% HB2 GLU- 19 - HG LEU 68 12.76 +/- 1.36 1.263% * 0.0439% (0.21 1.00 0.02 0.02) = 0.001% HB ILE 9 - HG LEU 68 12.02 +/- 1.92 2.428% * 0.0199% (0.09 1.00 0.02 0.02) = 0.001% HG2 PRO 17 - HG LEU 68 16.52 +/- 2.10 0.258% * 0.1154% (0.55 1.00 0.02 0.02) = 0.001% HB2 MET 46 - HG LEU 68 13.87 +/- 1.34 0.497% * 0.0577% (0.27 1.00 0.02 0.02) = 0.001% QG MET 102 - HG LEU 68 26.53 +/- 5.96 0.040% * 0.0287% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 11 structures by 1.11 A, kept. Peak 1133 (1.84, 2.19, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.151, support = 3.2, residual support = 42.8: HB2 LYS+ 69 - HG LEU 68 6.97 +/- 1.19 38.536% * 68.3269% (0.12 3.47 46.60) = 91.772% kept HG2 LYS+ 32 - HG LEU 68 9.37 +/- 1.46 7.544% * 21.4428% (0.51 0.26 0.19) = 5.638% kept HB2 LEU 50 - HG LEU 68 8.68 +/- 1.66 17.038% * 1.8384% (0.56 0.02 0.02) = 1.092% kept QB LYS+ 32 - HG LEU 68 8.61 +/- 1.81 17.212% * 1.6634% (0.51 0.02 0.19) = 0.998% kept HG LEU 35 - HG LEU 68 9.18 +/- 1.15 7.357% * 0.8187% (0.25 0.02 0.02) = 0.210% HB2 LYS+ 58 - HG LEU 68 10.81 +/- 2.03 3.318% * 0.8929% (0.27 0.02 0.02) = 0.103% QB GLU- 60 - HG LEU 68 9.98 +/- 1.84 5.736% * 0.4434% (0.14 0.02 0.02) = 0.089% HB2 LEU 35 - HG LEU 68 10.91 +/- 1.24 2.333% * 0.8187% (0.25 0.02 0.02) = 0.067% HG3 PRO 17 - HG LEU 68 16.54 +/- 2.20 0.222% * 1.5947% (0.49 0.02 0.02) = 0.012% HB VAL 82 - HG LEU 68 16.60 +/- 1.73 0.178% * 1.6634% (0.51 0.02 0.02) = 0.010% HB3 MET 46 - HG LEU 68 13.75 +/- 1.25 0.527% * 0.4966% (0.15 0.02 0.02) = 0.009% Distance limit 4.62 A violated in 13 structures by 1.08 A, kept. Peak 1134 (8.11, 4.21, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 3.3, residual support = 19.9: O HN THR 2 - HA THR 2 2.93 +/- 0.00 99.551% * 99.6078% (0.67 10.0 3.30 19.94) = 100.000% kept HN GLY 25 - HA THR 2 7.45 +/- 0.60 0.428% * 0.0410% (0.28 1.0 0.02 0.11) = 0.000% HN LEU 71 - HA THR 2 13.75 +/- 1.64 0.018% * 0.0684% (0.46 1.0 0.02 0.02) = 0.000% HN GLU- 8 - HA THR 2 17.31 +/- 0.91 0.003% * 0.0761% (0.51 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA THR 2 24.17 +/- 2.05 0.000% * 0.0197% (0.13 1.0 0.02 0.02) = 0.000% HN THR 106 - HA THR 2 42.11 +/-10.04 0.000% * 0.0893% (0.60 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 2 74.75 +/-13.15 0.000% * 0.0976% (0.66 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.76, 4.21, 62.25 ppm): 10 chemical-shift based assignments, quality = 0.186, support = 3.02, residual support = 24.6: T QB GLU- 3 - HA THR 2 4.19 +/- 0.16 99.563% * 97.9589% (0.19 10.00 3.02 24.59) = 99.999% kept QD1 LEU 71 - HA THR 2 12.67 +/- 1.25 0.220% * 0.3056% (0.58 1.00 0.02 0.02) = 0.001% HB3 LEU 71 - HA THR 2 15.76 +/- 1.68 0.062% * 0.1995% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA THR 2 16.40 +/- 1.78 0.049% * 0.1854% (0.35 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA THR 2 16.22 +/- 1.25 0.034% * 0.1995% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA THR 2 15.92 +/- 1.09 0.036% * 0.1854% (0.35 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA THR 2 17.97 +/- 1.34 0.022% * 0.2821% (0.54 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA THR 2 21.82 +/- 2.20 0.008% * 0.2693% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - HA THR 2 21.84 +/- 1.06 0.005% * 0.1202% (0.23 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA THR 2 43.09 +/-10.62 0.001% * 0.2943% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.12 A, kept. Peak 1137 (4.76, 4.21, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1138 (8.34, 4.21, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.9, residual support = 24.6: O HN GLU- 3 - HA THR 2 2.16 +/- 0.02 99.999% * 99.3209% (0.67 10.0 3.90 24.59) = 100.000% kept HN LEU 28 - HA THR 2 15.97 +/- 1.09 0.001% * 0.0340% (0.23 1.0 0.02 0.02) = 0.000% HN THR 11 - HA THR 2 24.77 +/- 0.89 0.000% * 0.0723% (0.49 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA THR 2 25.01 +/- 1.99 0.000% * 0.0485% (0.33 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 2 33.19 +/- 7.84 0.000% * 0.0942% (0.63 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 2 28.17 +/- 1.31 0.000% * 0.0942% (0.63 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA THR 2 23.28 +/- 0.95 0.000% * 0.0277% (0.19 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 2 40.16 +/- 9.46 0.000% * 0.0961% (0.65 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA THR 2 32.90 +/- 1.21 0.000% * 0.0961% (0.65 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 2 37.94 +/- 9.01 0.000% * 0.0222% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 2 56.35 +/-12.34 0.000% * 0.0942% (0.63 1.0 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1141 (0.83, 4.22, 28.28 ppm): 22 chemical-shift based assignments, quality = 0.725, support = 3.31, residual support = 27.2: QG1 VAL 84 - HB THR 85 3.48 +/- 0.93 80.192% * 35.2179% (0.65 3.13 27.19) = 71.811% kept QG2 VAL 84 - HB THR 85 4.83 +/- 0.60 18.254% * 60.7141% (0.92 3.78 27.19) = 28.180% kept QG2 VAL 39 - HB THR 85 8.56 +/- 1.32 0.627% * 0.2530% (0.73 0.02 0.02) = 0.004% QG2 THR 10 - HB THR 85 9.12 +/- 1.24 0.469% * 0.2369% (0.68 0.02 0.02) = 0.003% QD2 LEU 61 - HB THR 85 11.98 +/- 2.69 0.100% * 0.1696% (0.49 0.02 0.02) = 0.000% QD1 LEU 68 - HB THR 2 10.43 +/- 1.12 0.177% * 0.0898% (0.26 0.02 0.02) = 0.000% QG2 ILE 9 - HB THR 85 12.42 +/- 1.23 0.050% * 0.2393% (0.69 0.02 0.02) = 0.000% QG2 ILE 79 - HB THR 85 13.16 +/- 0.62 0.030% * 0.3296% (0.95 0.02 0.02) = 0.000% HG LEU 71 - HB THR 2 16.67 +/- 2.02 0.015% * 0.2904% (0.83 0.02 0.02) = 0.000% QD1 ILE 9 - HB THR 85 14.75 +/- 1.12 0.017% * 0.1972% (0.57 0.02 0.02) = 0.000% QG2 ILE 79 - HB THR 2 16.56 +/- 1.17 0.010% * 0.2753% (0.79 0.02 0.02) = 0.000% QD2 LEU 37 - HB THR 85 13.79 +/- 1.12 0.025% * 0.0869% (0.25 0.02 0.02) = 0.000% QD1 ILE 9 - HB THR 2 16.02 +/- 0.97 0.011% * 0.1648% (0.47 0.02 0.02) = 0.000% QG2 ILE 9 - HB THR 2 18.58 +/- 1.66 0.006% * 0.1999% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HB THR 85 20.33 +/- 1.09 0.002% * 0.3476% (1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB THR 2 20.37 +/- 2.55 0.004% * 0.1416% (0.41 0.02 0.02) = 0.000% QD1 LEU 68 - HB THR 85 17.74 +/- 1.03 0.005% * 0.1075% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 22.21 +/- 1.20 0.002% * 0.1979% (0.57 0.02 0.02) = 0.000% QD2 LEU 37 - HB THR 2 19.76 +/- 1.57 0.003% * 0.0726% (0.21 0.02 0.02) = 0.000% QG2 VAL 39 - HB THR 2 23.53 +/- 1.33 0.001% * 0.2113% (0.61 0.02 0.02) = 0.000% QG2 VAL 84 - HB THR 2 25.26 +/- 1.46 0.001% * 0.2686% (0.77 0.02 0.02) = 0.000% QG1 VAL 84 - HB THR 2 26.65 +/- 1.42 0.001% * 0.1883% (0.54 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1142 (4.76, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1143 (8.64, 4.21, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 5.33, residual support = 34.4: O HN THR 85 - HB THR 85 2.53 +/- 0.45 97.005% * 99.6588% (0.83 10.0 5.33 34.37) = 99.998% kept HN VAL 84 - HB THR 85 4.62 +/- 0.58 2.962% * 0.0730% (0.61 1.0 0.02 27.19) = 0.002% HN VAL 82 - HB THR 85 9.90 +/- 0.59 0.034% * 0.0280% (0.23 1.0 0.02 0.02) = 0.000% HN VAL 84 - HB THR 2 30.56 +/- 1.56 0.000% * 0.0874% (0.73 1.0 0.02 0.02) = 0.000% HN THR 85 - HB THR 2 32.36 +/- 1.58 0.000% * 0.1193% (0.99 1.0 0.02 0.02) = 0.000% HN VAL 82 - HB THR 2 27.00 +/- 1.47 0.000% * 0.0335% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1144 (8.20, 4.21, 28.28 ppm): 18 chemical-shift based assignments, quality = 0.603, support = 4.41, residual support = 42.4: HN GLY 86 - HB THR 85 4.09 +/- 0.21 80.405% * 57.5179% (0.61 4.56 47.35) = 87.967% kept HN GLY 87 - HB THR 85 5.36 +/- 0.22 16.164% * 39.1111% (0.57 3.28 5.93) = 12.025% kept HN ASP- 93 - HB THR 85 12.56 +/- 5.22 2.923% * 0.1184% (0.28 0.02 0.02) = 0.007% HN MET 96 - HB THR 85 16.18 +/- 5.92 0.382% * 0.1427% (0.34 0.02 0.02) = 0.001% HN LYS+ 99 - HB THR 85 19.46 +/- 6.58 0.057% * 0.1184% (0.28 0.02 0.02) = 0.000% HN LEU 31 - HB THR 85 16.22 +/- 1.45 0.025% * 0.2652% (0.64 0.02 0.02) = 0.000% HN GLY 64 - HB THR 85 16.59 +/- 1.23 0.022% * 0.2520% (0.61 0.02 0.02) = 0.000% HN LEU 31 - HB THR 2 17.63 +/- 1.48 0.015% * 0.3175% (0.76 0.02 0.02) = 0.000% HN GLY 64 - HB THR 2 21.35 +/- 2.06 0.005% * 0.3017% (0.73 0.02 0.02) = 0.000% HN MET 96 - HB THR 2 32.20 +/- 6.89 0.001% * 0.1708% (0.41 0.02 0.02) = 0.000% HN LYS+ 99 - HB THR 2 32.67 +/- 6.99 0.001% * 0.1417% (0.34 0.02 0.02) = 0.000% HN GLY 86 - HB THR 2 33.59 +/- 1.95 0.000% * 0.3017% (0.73 0.02 0.02) = 0.000% HN GLY 87 - HB THR 2 35.13 +/- 1.71 0.000% * 0.2854% (0.69 0.02 0.02) = 0.000% HN ASP- 93 - HB THR 2 34.41 +/- 4.61 0.000% * 0.1417% (0.34 0.02 0.02) = 0.000% HN GLY 108 - HB THR 2 46.89 +/-11.58 0.000% * 0.1417% (0.34 0.02 0.02) = 0.000% HN GLY 108 - HB THR 85 38.50 +/- 8.17 0.000% * 0.1184% (0.28 0.02 0.02) = 0.000% HN ARG+ 115 - HB THR 85 55.38 +/-10.87 0.000% * 0.2520% (0.61 0.02 0.02) = 0.000% HN ARG+ 115 - HB THR 2 65.63 +/-12.42 0.000% * 0.3017% (0.73 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.06 A, kept. Peak 1145 (8.35, 1.14, 63.22 ppm): 22 chemical-shift based assignments, quality = 0.746, support = 3.63, residual support = 24.1: HN GLU- 3 - QG2 THR 2 3.03 +/- 0.40 85.962% * 67.0134% (0.75 3.73 24.59) = 94.887% kept HN THR 11 - QG2 THR 14 5.29 +/- 1.40 11.033% * 28.1001% (0.69 1.69 15.72) = 5.107% kept HN ASP- 83 - QG2 THR 14 7.70 +/- 1.23 0.597% * 0.3208% (0.67 0.02 0.02) = 0.003% HN VAL 39 - QG2 THR 14 6.69 +/- 1.77 2.301% * 0.0673% (0.14 0.02 0.02) = 0.003% HN ASN 88 - QG2 THR 14 11.81 +/- 2.75 0.069% * 0.3840% (0.80 0.02 0.18) = 0.000% HN GLU- 101 - QG2 THR 14 21.45 +/- 7.09 0.006% * 0.3208% (0.67 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 2 14.00 +/- 2.03 0.020% * 0.0816% (0.17 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 14 17.39 +/- 1.83 0.003% * 0.1310% (0.27 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 14 20.98 +/- 0.87 0.001% * 0.3764% (0.78 0.02 0.02) = 0.000% HN THR 11 - QG2 THR 2 20.88 +/- 1.37 0.001% * 0.3179% (0.66 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 14 27.59 +/- 8.87 0.001% * 0.3840% (0.80 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 2 28.21 +/- 7.12 0.001% * 0.3061% (0.64 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 14 17.49 +/- 1.28 0.003% * 0.0855% (0.18 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 14 25.55 +/- 8.52 0.001% * 0.1310% (0.27 0.02 0.02) = 0.000% HN ASP- 83 - QG2 THR 2 23.83 +/- 1.51 0.000% * 0.3061% (0.64 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 2 20.34 +/- 1.32 0.001% * 0.1250% (0.26 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 2 33.98 +/- 8.57 0.000% * 0.3665% (0.76 0.02 0.02) = 0.000% HN VAL 39 - QG2 THR 2 20.04 +/- 1.47 0.001% * 0.0642% (0.13 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 2 32.16 +/- 8.22 0.001% * 0.1250% (0.26 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 2 27.78 +/- 1.63 0.000% * 0.3665% (0.76 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 14 41.07 +/-11.42 0.000% * 0.3208% (0.67 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 2 47.44 +/-10.85 0.000% * 0.3061% (0.64 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 1146 (1.11, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.3, residual support = 19.9: O T QG2 THR 2 - HA THR 2 2.62 +/- 0.20 99.957% * 98.3846% (0.49 10.0 10.00 3.30 19.94) = 100.000% kept HB3 LEU 68 - HA THR 2 10.54 +/- 1.05 0.035% * 0.0767% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 2 14.91 +/- 0.57 0.003% * 0.1175% (0.58 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 2 22.25 +/- 0.92 0.000% * 0.9307% (0.46 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 17.22 +/- 0.54 0.001% * 0.1175% (0.58 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 20.08 +/- 1.19 0.001% * 0.1035% (0.51 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 20.53 +/- 0.94 0.000% * 0.1214% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 19.52 +/- 1.57 0.001% * 0.0767% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 2 19.53 +/- 0.91 0.001% * 0.0713% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 1147 (1.02, 4.21, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 0.0198, residual support = 0.0198: QG1 VAL 43 - HB THR 85 7.96 +/- 1.17 59.834% * 6.7964% (0.54 0.02 0.02) = 49.386% kept QG2 THR 10 - HB THR 85 9.12 +/- 1.24 30.201% * 10.5060% (0.84 0.02 0.02) = 38.533% kept QG2 THR 62 - HB THR 85 12.84 +/- 2.23 6.789% * 10.4826% (0.83 0.02 0.02) = 8.643% kept QG1 VAL 38 - HB THR 85 14.12 +/- 1.04 1.895% * 8.0289% (0.64 0.02 0.02) = 1.848% kept QG1 VAL 38 - HB THR 2 18.08 +/- 1.49 0.621% * 9.6124% (0.76 0.02 0.02) = 0.725% kept QG2 THR 62 - HB THR 2 20.95 +/- 1.66 0.213% * 12.5500% (1.00 0.02 0.02) = 0.324% QG2 THR 10 - HB THR 2 22.21 +/- 1.20 0.152% * 12.5779% (1.00 0.02 0.02) = 0.233% QG1 VAL 43 - HB THR 2 21.17 +/- 1.36 0.220% * 8.1367% (0.65 0.02 0.02) = 0.217% QG2 THR 106 - HB THR 85 30.56 +/- 6.40 0.061% * 9.6982% (0.77 0.02 0.02) = 0.072% QG2 THR 106 - HB THR 2 38.23 +/- 9.61 0.013% * 11.6109% (0.92 0.02 0.02) = 0.019% Distance limit 4.42 A violated in 19 structures by 2.82 A, eliminated. Peak unassigned. Peak 1148 (4.22, 4.22, 56.75 ppm): 2 diagonal assignments: * HA GLU- 3 - HA GLU- 3 (0.85) kept HA GLU- 101 - HA GLU- 101 (0.09) kept Peak 1149 (8.35, 4.22, 56.75 ppm): 24 chemical-shift based assignments, quality = 0.736, support = 5.81, residual support = 56.3: O HN GLU- 3 - HA GLU- 3 2.71 +/- 0.19 35.079% * 78.4402% (0.89 10.0 6.06 62.50) = 79.981% kept O HN VAL 4 - HA GLU- 3 2.70 +/- 0.42 40.856% * 11.0000% (0.12 10.0 5.50 39.58) = 13.063% kept O HN GLU- 101 - HA GLU- 101 2.89 +/- 0.03 24.022% * 9.9627% (0.11 10.0 3.55 16.55) = 6.956% kept HN ASP- 104 - HA GLU- 101 8.75 +/- 0.38 0.032% * 0.0047% (0.05 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 101 12.27 +/- 0.58 0.004% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 3 14.51 +/- 0.98 0.002% * 0.0161% (0.18 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 101 23.99 +/- 6.27 0.001% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 101 24.07 +/- 6.10 0.001% * 0.0100% (0.11 1.0 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 3 22.91 +/- 0.85 0.000% * 0.0729% (0.83 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA GLU- 3 32.05 +/- 8.25 0.000% * 0.0651% (0.74 1.0 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 101 24.90 +/- 6.48 0.000% * 0.0112% (0.13 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 3 21.84 +/- 0.95 0.000% * 0.0251% (0.28 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 3 26.34 +/- 0.87 0.000% * 0.0651% (0.74 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 3 39.35 +/- 9.98 0.000% * 0.0811% (0.92 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 101 23.09 +/- 6.22 0.001% * 0.0019% (0.02 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA GLU- 3 37.07 +/- 9.64 0.000% * 0.0305% (0.35 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 3 22.42 +/- 0.90 0.000% * 0.0125% (0.14 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 3 30.95 +/- 0.87 0.000% * 0.0811% (0.92 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA GLU- 101 32.42 +/- 7.73 0.000% * 0.0120% (0.14 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 101 33.62 +/- 8.05 0.000% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 3 55.84 +/-12.78 0.000% * 0.0651% (0.74 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 101 25.68 +/- 5.99 0.000% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA GLU- 101 31.95 +/- 8.06 0.000% * 0.0017% (0.02 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 101 32.65 +/- 1.87 0.000% * 0.0100% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.21, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.491, support = 3.9, residual support = 60.4: O T HA GLU- 3 - QB GLU- 3 2.38 +/- 0.17 95.065% * 39.8791% (0.48 10.0 10.00 3.95 62.50) = 94.458% kept T HA THR 2 - QB GLU- 3 4.19 +/- 0.16 3.737% * 59.4926% (0.71 1.0 10.00 3.02 24.59) = 5.540% kept HB THR 2 - QB GLU- 3 5.19 +/- 0.39 1.192% * 0.0812% (0.97 1.0 1.00 0.02 24.59) = 0.002% HA1 GLY 76 - QB GLU- 3 12.41 +/- 0.54 0.005% * 0.0563% (0.67 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - QB GLU- 3 28.74 +/- 7.03 0.000% * 0.1824% (0.22 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB GLU- 3 26.40 +/- 6.31 0.000% * 0.0812% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QB GLU- 3 28.03 +/- 3.32 0.000% * 0.0812% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - QB GLU- 3 26.08 +/- 1.02 0.000% * 0.0626% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QB GLU- 3 27.37 +/- 0.87 0.000% * 0.0337% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QB GLU- 3 59.85 +/-11.20 0.000% * 0.0497% (0.60 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1151 (0.63, 1.89, 36.37 ppm): 6 chemical-shift based assignments, quality = 0.899, support = 3.54, residual support = 41.7: T QB ALA 24 - HG3 GLU- 3 2.81 +/- 0.80 93.105% * 80.3308% (0.90 10.00 3.52 41.75) = 98.256% kept QG1 VAL 4 - HG3 GLU- 3 5.85 +/- 0.85 6.823% * 19.4617% (0.93 1.00 4.68 39.58) = 1.744% kept QD1 LEU 31 - HG3 GLU- 3 10.73 +/- 1.49 0.042% * 0.0149% (0.17 1.00 0.02 0.02) = 0.000% QD1 LEU 35 - HG3 GLU- 3 12.58 +/- 1.24 0.020% * 0.0149% (0.17 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HG3 GLU- 3 18.20 +/- 1.27 0.002% * 0.1542% (0.17 10.00 0.02 0.02) = 0.000% QD1 ILE 48 - HG3 GLU- 3 14.23 +/- 1.06 0.008% * 0.0236% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.04 A, kept. Peak 1152 (0.62, 1.79, 30.54 ppm): 5 chemical-shift based assignments, quality = 0.981, support = 5.48, residual support = 41.7: T QB ALA 24 - QB GLU- 3 2.58 +/- 0.77 92.672% * 85.5537% (0.98 10.00 5.50 41.75) = 98.702% kept QG1 VAL 4 - QB GLU- 3 5.50 +/- 0.59 7.303% * 14.2730% (0.85 1.00 3.85 39.58) = 1.298% kept T QD1 ILE 48 - QB GLU- 3 13.38 +/- 0.82 0.007% * 0.1320% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 35 - QB GLU- 3 11.82 +/- 0.73 0.017% * 0.0264% (0.30 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QB GLU- 3 17.06 +/- 0.91 0.002% * 0.0149% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.05 A, kept. Peak 1153 (1.79, 1.89, 36.37 ppm): 4 chemical-shift based assignments, quality = 0.95, support = 3.68, residual support = 62.5: O T QB GLU- 3 - HG3 GLU- 3 2.39 +/- 0.06 99.992% * 98.9587% (0.95 10.0 10.00 3.68 62.50) = 100.000% kept T HB3 LYS+ 66 - HG3 GLU- 3 12.77 +/- 1.36 0.005% * 0.8875% (0.85 1.0 10.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 GLU- 3 15.79 +/- 1.59 0.002% * 0.0858% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 GLU- 3 18.07 +/- 1.89 0.001% * 0.0680% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.90, 1.79, 30.54 ppm): 11 chemical-shift based assignments, quality = 0.948, support = 3.68, residual support = 62.5: O T HG3 GLU- 3 - QB GLU- 3 2.39 +/- 0.06 98.580% * 99.4279% (0.95 10.0 10.00 3.68 62.50) = 100.000% kept HB2 LYS+ 69 - QB GLU- 3 5.40 +/- 1.16 1.409% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - QB GLU- 3 12.40 +/- 1.25 0.006% * 0.0625% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB GLU- 3 16.12 +/- 0.86 0.001% * 0.0861% (0.82 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - QB GLU- 3 15.13 +/- 2.05 0.002% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - QB GLU- 3 25.63 +/- 6.86 0.000% * 0.0924% (0.88 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - QB GLU- 3 23.55 +/- 5.66 0.000% * 0.0542% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - QB GLU- 3 20.86 +/- 1.05 0.000% * 0.0708% (0.67 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - QB GLU- 3 22.70 +/- 4.48 0.000% * 0.0501% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - QB GLU- 3 20.47 +/- 1.29 0.000% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - QB GLU- 3 25.37 +/- 2.25 0.000% * 0.0787% (0.75 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.02 A, kept. Peak 1155 (2.18, 1.79, 30.54 ppm): 11 chemical-shift based assignments, quality = 0.787, support = 3.66, residual support = 62.5: O HG2 GLU- 3 - QB GLU- 3 2.39 +/- 0.08 99.521% * 98.3752% (0.79 10.0 1.00 3.66 62.50) = 99.999% kept HB2 LEU 68 - QB GLU- 3 7.13 +/- 0.87 0.228% * 0.1162% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - QB GLU- 3 8.08 +/- 1.41 0.139% * 0.1066% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - QB GLU- 3 7.65 +/- 0.58 0.109% * 0.1066% (0.85 1.0 1.00 0.02 0.02) = 0.000% T HB ILE 48 - QB GLU- 3 16.08 +/- 0.83 0.001% * 0.6956% (0.56 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QB GLU- 3 15.75 +/- 0.58 0.001% * 0.1162% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QB GLU- 3 19.08 +/- 0.60 0.000% * 0.0984% (0.79 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QB GLU- 3 23.65 +/- 5.44 0.000% * 0.1229% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QB GLU- 3 25.75 +/- 6.46 0.000% * 0.1218% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QB GLU- 3 24.94 +/- 2.36 0.000% * 0.1066% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 3 20.28 +/- 0.98 0.000% * 0.0342% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1156 (2.18, 4.22, 56.75 ppm): 22 chemical-shift based assignments, quality = 0.556, support = 3.91, residual support = 48.5: O T HG2 GLU- 3 - HA GLU- 3 3.05 +/- 0.77 30.009% * 79.2788% (0.74 10.0 10.00 4.30 62.50) = 69.546% kept O T QG GLU- 101 - HA GLU- 101 2.37 +/- 0.44 69.348% * 15.0216% (0.14 10.0 10.00 3.00 16.55) = 30.451% kept T QG GLU- 98 - HA GLU- 101 7.15 +/- 1.67 0.565% * 0.1516% (0.14 1.0 10.00 0.02 0.02) = 0.003% T HB2 MET 26 - HA GLU- 3 9.44 +/- 0.53 0.017% * 0.8588% (0.80 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 3 8.35 +/- 0.73 0.039% * 0.0937% (0.87 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 3 9.60 +/- 0.90 0.016% * 0.0859% (0.80 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 3 16.42 +/- 0.72 0.001% * 0.9366% (0.87 1.0 10.00 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 101 29.17 +/-10.23 0.001% * 0.1434% (0.13 1.0 10.00 0.02 0.02) = 0.000% T QG GLU- 101 - HA GLU- 3 29.15 +/- 7.66 0.000% * 0.9813% (0.91 1.0 10.00 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 101 21.91 +/- 5.61 0.001% * 0.1315% (0.12 1.0 10.00 0.02 0.02) = 0.000% T QG GLU- 98 - HA GLU- 3 26.76 +/- 6.38 0.000% * 0.9901% (0.92 1.0 10.00 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 3 28.08 +/- 2.57 0.000% * 0.8588% (0.80 1.0 10.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 3 18.54 +/- 0.77 0.000% * 0.0561% (0.52 1.0 1.00 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 101 26.72 +/- 6.30 0.000% * 0.1315% (0.12 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 3 21.78 +/- 0.70 0.000% * 0.0793% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 22.17 +/- 5.36 0.001% * 0.0121% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 22.14 +/- 5.95 0.001% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 101 32.82 +/- 8.17 0.000% * 0.1214% (0.11 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 3 23.04 +/- 1.15 0.000% * 0.0275% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 28.33 +/- 6.60 0.000% * 0.0143% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 27.31 +/- 6.37 0.000% * 0.0131% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 25.67 +/- 4.35 0.000% * 0.0086% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1157 (1.79, 4.22, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.922, support = 3.95, residual support = 62.5: O T QB GLU- 3 - HA GLU- 3 2.38 +/- 0.17 99.995% * 99.5662% (0.92 10.0 10.00 3.95 62.50) = 100.000% kept HB3 LYS+ 66 - HA GLU- 3 14.45 +/- 1.14 0.002% * 0.0893% (0.83 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA GLU- 3 15.68 +/- 1.14 0.001% * 0.0864% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 3 19.67 +/- 1.51 0.000% * 0.0684% (0.63 1.0 1.00 0.02 0.02) = 0.000% T QB GLU- 3 - HA GLU- 101 28.74 +/- 7.03 0.000% * 0.1524% (0.14 1.0 10.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA GLU- 101 27.27 +/- 7.47 0.000% * 0.0132% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA GLU- 101 27.70 +/- 6.94 0.000% * 0.0137% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 101 26.37 +/- 5.14 0.000% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1158 (1.90, 4.22, 56.75 ppm): 22 chemical-shift based assignments, quality = 0.669, support = 3.71, residual support = 49.2: O T HG3 GLU- 3 - HA GLU- 3 3.09 +/- 0.54 25.763% * 86.9357% (0.89 10.0 10.00 4.00 62.50) = 71.023% kept O QB GLU- 101 - HA GLU- 101 2.46 +/- 0.12 73.892% * 12.3668% (0.13 10.0 1.00 3.00 16.55) = 28.977% kept HB2 LYS+ 69 - HA GLU- 3 7.39 +/- 0.81 0.144% * 0.0225% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 101 7.33 +/- 1.33 0.193% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 3 15.29 +/- 1.13 0.002% * 0.0546% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 3 18.87 +/- 0.87 0.000% * 0.0752% (0.77 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HA GLU- 3 29.00 +/- 8.00 0.000% * 0.0808% (0.83 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 3 17.38 +/- 2.17 0.001% * 0.0201% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 101 22.85 +/- 6.09 0.002% * 0.0095% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 101 21.60 +/- 5.01 0.001% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 3 26.65 +/- 6.52 0.000% * 0.0474% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 101 16.29 +/- 2.10 0.001% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 3 - HA GLU- 101 32.02 +/- 7.93 0.000% * 0.1331% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 3 23.35 +/- 1.26 0.000% * 0.0619% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 101 22.71 +/- 5.90 0.000% * 0.0115% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 3 25.67 +/- 4.86 0.000% * 0.0438% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 3 22.66 +/- 1.43 0.000% * 0.0250% (0.26 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 3 28.60 +/- 2.54 0.000% * 0.0688% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 101 27.68 +/- 6.81 0.000% * 0.0084% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 101 24.86 +/- 4.70 0.000% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 101 34.38 +/- 7.43 0.000% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 101 30.90 +/- 7.18 0.000% * 0.0034% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1159 (0.65, 4.22, 56.75 ppm): 10 chemical-shift based assignments, quality = 0.157, support = 5.07, residual support = 41.6: T QB ALA 24 - HA GLU- 3 3.87 +/- 0.28 88.157% * 61.8099% (0.14 10.00 5.08 41.75) = 92.694% kept QG1 VAL 4 - HA GLU- 3 5.51 +/- 0.35 11.624% * 36.9388% (0.35 1.00 4.91 39.58) = 7.305% kept QD1 LEU 31 - HA GLU- 3 11.73 +/- 1.04 0.138% * 0.3866% (0.89 1.00 0.02 0.02) = 0.001% QD1 ILE 48 - HA GLU- 3 15.22 +/- 0.80 0.026% * 0.4006% (0.92 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA GLU- 101 20.35 +/- 5.13 0.017% * 0.1367% (0.03 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 3 19.04 +/- 0.82 0.007% * 0.0893% (0.21 1.00 0.02 0.02) = 0.000% QD1 ILE 48 - HA GLU- 101 20.66 +/- 3.87 0.009% * 0.0613% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 31 - HA GLU- 101 20.59 +/- 4.00 0.008% * 0.0592% (0.14 1.00 0.02 0.02) = 0.000% T QB ALA 24 - HA GLU- 101 25.32 +/- 6.08 0.005% * 0.0946% (0.02 10.00 0.02 0.02) = 0.000% QG1 VAL 4 - HA GLU- 101 24.65 +/- 6.28 0.008% * 0.0230% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.10 A, kept. Peak 1160 (8.36, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.552, support = 5.69, residual support = 61.3: O HN GLU- 3 - QB GLU- 3 3.08 +/- 0.12 80.297% * 80.4720% (0.56 10.0 5.70 62.50) = 94.554% kept HN VAL 4 - QB GLU- 3 3.97 +/- 0.29 19.697% * 18.8946% (0.48 1.0 5.46 39.58) = 5.446% kept HN LEU 50 - QB GLU- 3 16.66 +/- 0.69 0.003% * 0.0395% (0.27 1.0 0.02 0.02) = 0.000% HN THR 11 - QB GLU- 3 20.66 +/- 0.89 0.001% * 0.1345% (0.93 1.0 0.02 0.02) = 0.000% HN ASP- 104 - QB GLU- 3 32.79 +/- 8.20 0.000% * 0.1187% (0.82 1.0 0.02 0.02) = 0.000% HN GLU- 101 - QB GLU- 3 28.34 +/- 7.08 0.001% * 0.0485% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 83 - QB GLU- 3 23.46 +/- 0.89 0.000% * 0.0485% (0.34 1.0 0.02 0.02) = 0.000% HN ASN 88 - QB GLU- 3 27.44 +/- 0.99 0.000% * 0.0976% (0.67 1.0 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 3 34.84 +/- 8.51 0.000% * 0.0976% (0.67 1.0 0.02 0.02) = 0.000% HN ASP- 112 - QB GLU- 3 49.47 +/-11.13 0.000% * 0.0485% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.36, 2.19, 36.37 ppm): 50 chemical-shift based assignments, quality = 0.46, support = 4.78, residual support = 44.8: HN GLU- 3 - HG2 GLU- 3 3.85 +/- 0.86 31.007% * 38.0840% (0.54 5.51 62.50) = 52.867% kept HN GLU- 101 - QG GLU- 101 3.37 +/- 0.66 43.879% * 13.2603% (0.29 3.55 16.55) = 26.049% kept HN VAL 4 - HG2 GLU- 3 4.29 +/- 0.61 13.531% * 29.1231% (0.46 4.90 39.58) = 17.642% kept HN ASN 88 - QG GLU- 89 4.95 +/- 0.47 5.039% * 15.1558% (0.54 2.18 14.50) = 3.419% kept HN ASP- 83 - QG GLU- 89 7.92 +/- 2.85 4.810% * 0.0689% (0.27 0.02 0.02) = 0.015% HN ASP- 104 - QG GLU- 101 7.98 +/- 1.11 0.373% * 0.1831% (0.71 0.02 0.02) = 0.003% HN GLU- 101 - QG GLU- 98 6.86 +/- 1.31 0.881% * 0.0574% (0.22 0.02 0.02) = 0.002% HN THR 11 - QG GLU- 89 10.83 +/- 3.51 0.150% * 0.1911% (0.74 0.02 0.02) = 0.001% HN ASP- 83 - QG GLU- 98 17.90 +/- 4.42 0.141% * 0.0574% (0.22 0.02 0.02) = 0.000% HN ASP- 105 - QG GLU- 101 11.24 +/- 1.29 0.044% * 0.1506% (0.59 0.02 0.02) = 0.000% HN ASN 88 - QG GLU- 98 17.64 +/- 4.85 0.036% * 0.1155% (0.45 0.02 0.02) = 0.000% HN ASP- 104 - QG GLU- 98 14.12 +/- 2.11 0.013% * 0.1404% (0.55 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 89 14.43 +/- 3.64 0.024% * 0.0562% (0.22 0.02 0.02) = 0.000% HN ASN 88 - QG GLU- 101 21.65 +/- 5.98 0.008% * 0.1506% (0.59 0.02 0.02) = 0.000% HN THR 11 - HG3 GLU- 19 12.62 +/- 1.29 0.016% * 0.0439% (0.17 0.02 0.02) = 0.000% HN THR 11 - QG GLU- 98 18.92 +/- 4.21 0.003% * 0.1590% (0.62 0.02 0.02) = 0.000% HN THR 11 - QG GLU- 101 22.37 +/- 6.76 0.002% * 0.2074% (0.81 0.02 0.02) = 0.000% HN GLU- 101 - QG GLU- 89 21.33 +/- 5.72 0.006% * 0.0689% (0.27 0.02 0.02) = 0.000% HN ASP- 105 - QG GLU- 98 17.26 +/- 2.14 0.003% * 0.1155% (0.45 0.02 0.02) = 0.000% HN ASP- 83 - QG GLU- 101 21.67 +/- 6.15 0.004% * 0.0748% (0.29 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLU- 19 14.28 +/- 0.62 0.007% * 0.0226% (0.09 0.02 0.02) = 0.000% HN ASP- 104 - QG GLU- 89 27.02 +/- 6.58 0.001% * 0.1688% (0.66 0.02 0.02) = 0.000% HN LEU 50 - HG2 GLU- 3 18.94 +/- 0.96 0.001% * 0.0679% (0.26 0.02 0.02) = 0.000% HN THR 11 - HG2 GLU- 3 23.36 +/- 1.33 0.000% * 0.2309% (0.90 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLU- 19 16.49 +/- 0.75 0.003% * 0.0263% (0.10 0.02 0.02) = 0.000% HN LEU 50 - HG3 GLU- 19 15.54 +/- 2.01 0.005% * 0.0129% (0.05 0.02 0.02) = 0.000% HN ASP- 105 - QG GLU- 89 29.37 +/- 6.91 0.000% * 0.1388% (0.54 0.02 0.02) = 0.000% HN GLU- 101 - HG3 GLU- 19 28.76 +/- 9.89 0.004% * 0.0158% (0.06 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 98 26.22 +/- 6.16 0.001% * 0.0818% (0.32 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 98 26.75 +/- 6.01 0.001% * 0.0952% (0.37 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 98 21.89 +/- 3.90 0.001% * 0.0467% (0.18 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 101 25.64 +/- 5.89 0.001% * 0.0610% (0.24 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 19 17.27 +/- 1.34 0.002% * 0.0158% (0.06 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 101 28.69 +/- 7.47 0.000% * 0.1067% (0.42 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 101 29.08 +/- 7.09 0.000% * 0.1241% (0.48 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 89 27.28 +/- 2.77 0.000% * 0.0983% (0.38 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 89 28.50 +/- 2.66 0.000% * 0.1144% (0.45 0.02 0.02) = 0.000% HN ASP- 83 - HG2 GLU- 3 26.62 +/- 1.12 0.000% * 0.0832% (0.32 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 19 22.79 +/- 2.51 0.000% * 0.0319% (0.12 0.02 0.02) = 0.000% HN GLU- 101 - HG2 GLU- 3 32.41 +/- 8.12 0.000% * 0.0832% (0.32 0.02 0.02) = 0.000% HN ASP- 104 - HG2 GLU- 3 37.53 +/- 9.40 0.000% * 0.2038% (0.79 0.02 0.02) = 0.000% HN ASN 88 - HG2 GLU- 3 31.12 +/- 1.29 0.000% * 0.1676% (0.65 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 101 29.00 +/- 2.14 0.000% * 0.0748% (0.29 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 19 34.25 +/-10.74 0.000% * 0.0387% (0.15 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 3 39.85 +/- 9.76 0.000% * 0.1676% (0.65 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 19 36.69 +/-10.92 0.000% * 0.0319% (0.12 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 98 34.89 +/- 2.66 0.000% * 0.0574% (0.22 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 89 43.97 +/-10.12 0.000% * 0.0689% (0.27 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLU- 3 56.31 +/-12.75 0.000% * 0.0832% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 19 53.47 +/-13.66 0.000% * 0.0158% (0.06 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1162 (8.36, 1.89, 36.37 ppm): 10 chemical-shift based assignments, quality = 0.5, support = 5.82, residual support = 50.8: HN VAL 4 - HG3 GLU- 3 4.04 +/- 0.74 54.552% * 45.6170% (0.46 5.83 39.58) = 50.847% kept HN GLU- 3 - HG3 GLU- 3 4.17 +/- 0.82 45.431% * 52.9498% (0.54 5.82 62.50) = 49.153% kept HN LEU 50 - HG3 GLU- 3 17.48 +/- 0.75 0.011% * 0.0894% (0.26 0.02 0.02) = 0.000% HN THR 11 - HG3 GLU- 3 22.06 +/- 1.37 0.002% * 0.3042% (0.90 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 3 25.31 +/- 1.08 0.001% * 0.1097% (0.32 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 3 36.83 +/- 9.19 0.000% * 0.2686% (0.79 0.02 0.02) = 0.000% HN GLU- 101 - HG3 GLU- 3 31.59 +/- 7.84 0.001% * 0.1097% (0.32 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 3 29.78 +/- 1.39 0.000% * 0.2209% (0.65 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 3 39.20 +/- 9.56 0.000% * 0.2209% (0.65 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 3 55.78 +/-12.68 0.000% * 0.1097% (0.32 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.15 A, kept. Peak 1163 (8.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.219, support = 5.62, residual support = 91.5: O HN VAL 4 - HB VAL 4 3.00 +/- 0.33 88.146% * 76.0387% (0.22 10.0 5.63 93.62) = 96.050% kept HN GLU- 3 - HB VAL 4 4.55 +/- 0.76 11.849% * 23.2652% (0.25 1.0 5.26 39.58) = 3.950% kept HN THR 11 - HB VAL 4 19.75 +/- 0.59 0.001% * 0.1478% (0.42 1.0 0.02 0.02) = 0.000% HN LEU 50 - HB VAL 4 18.11 +/- 0.55 0.002% * 0.0434% (0.12 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 4 30.36 +/- 7.75 0.001% * 0.0533% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 4 23.50 +/- 1.03 0.000% * 0.0533% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HB VAL 4 35.29 +/- 8.86 0.000% * 0.1305% (0.37 1.0 0.02 0.02) = 0.000% HN ASN 88 - HB VAL 4 28.58 +/- 1.35 0.000% * 0.1073% (0.31 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB VAL 4 37.61 +/- 9.21 0.000% * 0.1073% (0.31 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 4 54.08 +/-12.35 0.000% * 0.0533% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 1164 (8.85, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.438, support = 5.82, residual support = 71.9: HN TYR 5 - HB VAL 4 3.86 +/- 0.27 99.971% * 99.6124% (0.44 5.82 71.87) = 100.000% kept HN MET 18 - HB VAL 4 15.79 +/- 0.82 0.022% * 0.2797% (0.36 0.02 0.02) = 0.000% HN THR 62 - HB VAL 4 19.98 +/- 1.31 0.006% * 0.1078% (0.14 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.33 A, kept. Peak 1165 (8.85, 0.63, 62.90 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.62, residual support = 71.9: HN TYR 5 - QG1 VAL 4 2.53 +/- 0.38 99.986% * 99.7040% (0.98 7.62 71.87) = 100.000% kept HN MET 18 - QG1 VAL 4 11.96 +/- 0.46 0.011% * 0.2136% (0.80 0.02 0.02) = 0.000% HN THR 62 - QG1 VAL 4 15.84 +/- 1.03 0.002% * 0.0824% (0.31 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1166 (8.85, 0.71, 61.60 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.93, residual support = 71.9: HN TYR 5 - QG2 VAL 4 4.17 +/- 0.25 99.912% * 99.6199% (0.98 5.93 71.87) = 100.000% kept HN MET 18 - QG2 VAL 4 14.15 +/- 0.68 0.069% * 0.2743% (0.80 0.02 0.02) = 0.000% HN THR 62 - QG2 VAL 4 17.67 +/- 1.00 0.020% * 0.1057% (0.31 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.31 A, kept. Peak 1167 (8.38, 0.71, 61.60 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.4, residual support = 93.6: HN VAL 4 - QG2 VAL 4 2.07 +/- 0.18 99.999% * 99.1943% (1.00 6.40 93.62) = 100.000% kept HN LEU 50 - QG2 VAL 4 16.10 +/- 0.51 0.001% * 0.2863% (0.92 0.02 0.02) = 0.000% HN THR 11 - QG2 VAL 4 17.62 +/- 0.79 0.000% * 0.0957% (0.31 0.02 0.02) = 0.000% HN ASP- 104 - QG2 VAL 4 30.00 +/- 7.77 0.000% * 0.2590% (0.84 0.02 0.02) = 0.000% HN GLU- 98 - QG2 VAL 4 23.85 +/- 4.96 0.000% * 0.0957% (0.31 0.02 0.02) = 0.000% HN ARG+ 110 - QG2 VAL 4 40.99 +/-10.11 0.000% * 0.0690% (0.22 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1168 (8.00, 0.71, 61.60 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 5.76, residual support = 29.9: HN ALA 24 - QG2 VAL 4 4.67 +/- 0.48 99.872% * 99.3378% (1.00 5.76 29.87) = 100.000% kept HN ALA 65 - QG2 VAL 4 14.95 +/- 0.52 0.106% * 0.2886% (0.84 0.02 0.02) = 0.000% HN LYS+ 109 - QG2 VAL 4 38.40 +/- 9.86 0.005% * 0.3269% (0.95 0.02 0.02) = 0.000% HD21 ASN 12 - QG2 VAL 4 20.85 +/- 1.48 0.017% * 0.0468% (0.14 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 5 structures by 0.54 A, kept. Peak 1169 (4.53, 0.71, 61.60 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.15, residual support = 29.4: HA PRO 23 - QG2 VAL 4 3.71 +/- 0.39 98.979% * 97.2056% (0.99 4.15 29.36) = 99.995% kept HA LYS+ 20 - QG2 VAL 4 8.70 +/- 0.68 0.968% * 0.4474% (0.95 0.02 0.02) = 0.005% HA THR 41 - QG2 VAL 4 21.00 +/- 1.78 0.006% * 0.4474% (0.95 0.02 0.02) = 0.000% HB THR 11 - QG2 VAL 4 18.44 +/- 1.01 0.009% * 0.2677% (0.57 0.02 0.02) = 0.000% HB THR 10 - QG2 VAL 4 16.26 +/- 0.88 0.019% * 0.1179% (0.25 0.02 0.02) = 0.000% HA SER 45 - QG2 VAL 4 20.94 +/- 0.74 0.004% * 0.4366% (0.92 0.02 0.02) = 0.000% HA TYR 100 - QG2 VAL 4 25.48 +/- 6.26 0.005% * 0.2302% (0.49 0.02 0.02) = 0.000% HA PHE 91 - QG2 VAL 4 25.85 +/- 2.18 0.001% * 0.4241% (0.90 0.02 0.02) = 0.000% HA ASP- 93 - QG2 VAL 4 24.00 +/- 3.49 0.002% * 0.1944% (0.41 0.02 0.02) = 0.000% HA MET 96 - QG2 VAL 4 24.07 +/- 4.57 0.003% * 0.1460% (0.31 0.02 0.02) = 0.000% HA THR 14 - QG2 VAL 4 20.81 +/- 0.92 0.004% * 0.0828% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.23 A, kept. Peak 1170 (4.53, 0.63, 62.90 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 8.79, residual support = 29.4: HA PRO 23 - QG1 VAL 4 2.52 +/- 0.34 99.481% * 98.6613% (0.99 8.79 29.36) = 99.999% kept HA LYS+ 20 - QG1 VAL 4 6.66 +/- 0.43 0.505% * 0.2143% (0.95 0.02 0.02) = 0.001% HB THR 10 - QG1 VAL 4 13.84 +/- 0.93 0.006% * 0.0565% (0.25 0.02 0.02) = 0.000% HA THR 41 - QG1 VAL 4 18.52 +/- 1.74 0.001% * 0.2143% (0.95 0.02 0.02) = 0.000% HB THR 11 - QG1 VAL 4 16.14 +/- 0.98 0.002% * 0.1283% (0.57 0.02 0.02) = 0.000% HA SER 45 - QG1 VAL 4 18.56 +/- 0.81 0.001% * 0.2091% (0.92 0.02 0.02) = 0.000% HA TYR 100 - QG1 VAL 4 23.80 +/- 5.92 0.001% * 0.1103% (0.49 0.02 0.02) = 0.000% HA PHE 91 - QG1 VAL 4 23.67 +/- 2.17 0.000% * 0.2032% (0.90 0.02 0.02) = 0.000% HA THR 14 - QG1 VAL 4 18.49 +/- 0.84 0.001% * 0.0397% (0.18 0.02 0.02) = 0.000% HA MET 96 - QG1 VAL 4 22.21 +/- 4.29 0.001% * 0.0699% (0.31 0.02 0.02) = 0.000% HA ASP- 93 - QG1 VAL 4 21.91 +/- 3.39 0.000% * 0.0931% (0.41 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1171 (4.53, 4.36, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.868, support = 6.25, residual support = 29.4: HA PRO 23 - HA VAL 4 1.74 +/- 0.09 99.997% * 98.1283% (0.87 6.25 29.36) = 100.000% kept HA LYS+ 20 - HA VAL 4 10.09 +/- 0.48 0.003% * 0.2996% (0.83 0.02 0.02) = 0.000% HB THR 10 - HA VAL 4 17.36 +/- 0.95 0.000% * 0.0790% (0.22 0.02 0.02) = 0.000% HB THR 11 - HA VAL 4 20.12 +/- 1.02 0.000% * 0.1793% (0.50 0.02 0.02) = 0.000% HA SER 45 - HA VAL 4 22.26 +/- 0.84 0.000% * 0.2924% (0.81 0.02 0.02) = 0.000% HA THR 41 - HA VAL 4 23.35 +/- 1.97 0.000% * 0.2996% (0.83 0.02 0.02) = 0.000% HA TYR 100 - HA VAL 4 28.91 +/- 7.03 0.000% * 0.1542% (0.43 0.02 0.02) = 0.000% HA PHE 91 - HA VAL 4 28.38 +/- 2.50 0.000% * 0.2841% (0.79 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 4 26.32 +/- 4.29 0.000% * 0.1302% (0.36 0.02 0.02) = 0.000% HA MET 96 - HA VAL 4 26.75 +/- 5.47 0.000% * 0.0978% (0.27 0.02 0.02) = 0.000% HA THR 14 - HA VAL 4 23.42 +/- 0.82 0.000% * 0.0555% (0.15 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1172 (7.99, 4.36, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.759, support = 6.65, residual support = 29.9: HN ALA 24 - HA VAL 4 2.80 +/- 0.47 99.993% * 99.3034% (0.76 6.65 29.87) = 100.000% kept HN ALA 65 - HA VAL 4 14.65 +/- 0.66 0.007% * 0.3445% (0.88 0.02 0.02) = 0.000% HD21 ASN 12 - HA VAL 4 22.68 +/- 1.66 0.001% * 0.1293% (0.33 0.02 0.02) = 0.000% HN LYS+ 109 - HA VAL 4 45.06 +/-11.20 0.000% * 0.2228% (0.57 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 1173 (8.85, 4.36, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.858, support = 6.48, residual support = 71.9: O HN TYR 5 - HA VAL 4 2.26 +/- 0.05 99.999% * 99.8869% (0.86 10.0 6.48 71.87) = 100.000% kept HN MET 18 - HA VAL 4 15.61 +/- 0.51 0.001% * 0.0816% (0.70 1.0 0.02 0.02) = 0.000% HN THR 62 - HA VAL 4 17.83 +/- 1.21 0.000% * 0.0315% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.37, 4.36, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.728, support = 6.63, residual support = 93.2: O HN VAL 4 - HA VAL 4 2.91 +/- 0.02 90.824% * 93.0980% (0.73 10.0 6.64 93.62) = 99.292% kept HN GLU- 3 - HA VAL 4 4.32 +/- 0.34 9.172% * 6.5748% (0.22 1.0 4.73 39.58) = 0.708% kept HN LEU 50 - HA VAL 4 16.34 +/- 0.50 0.003% * 0.0676% (0.53 1.0 0.02 0.02) = 0.000% HN THR 11 - HA VAL 4 18.93 +/- 0.79 0.001% * 0.0721% (0.57 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA VAL 4 34.73 +/- 8.58 0.000% * 0.1115% (0.88 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA VAL 4 27.30 +/- 1.06 0.000% * 0.0380% (0.30 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 4 37.13 +/- 8.92 0.000% * 0.0380% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1175 (8.37, 0.63, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.809, support = 6.41, residual support = 91.2: HN VAL 4 - QG1 VAL 4 3.75 +/- 0.08 82.209% * 81.4676% (0.84 6.48 93.62) = 95.534% kept HN GLU- 3 - QG1 VAL 4 4.91 +/- 0.36 17.740% * 17.6493% (0.25 4.71 39.58) = 4.466% kept HN LEU 50 - QG1 VAL 4 14.40 +/- 0.52 0.027% * 0.1825% (0.61 0.02 0.02) = 0.000% HN THR 11 - QG1 VAL 4 15.24 +/- 0.81 0.020% * 0.1946% (0.65 0.02 0.02) = 0.000% HN ASP- 104 - QG1 VAL 4 28.52 +/- 7.21 0.002% * 0.3008% (1.00 0.02 0.02) = 0.000% HN ASN 88 - QG1 VAL 4 22.58 +/- 1.29 0.002% * 0.1026% (0.34 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 4 30.51 +/- 7.50 0.001% * 0.1026% (0.34 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.07 A, kept. Peak 1176 (5.38, 0.63, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.99, residual support = 58.4: T HA LYS+ 21 - QG1 VAL 4 3.42 +/- 0.42 74.526% * 78.6955% (0.65 10.00 4.95 57.16) = 91.530% kept T HA TYR 5 - QG1 VAL 4 4.18 +/- 0.54 25.474% * 21.3045% (0.18 10.00 5.39 71.87) = 8.470% kept Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 1177 (1.30, 1.69, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.326, support = 3.9, residual support = 57.2: QG LYS+ 21 - HB VAL 4 3.84 +/- 0.57 77.133% * 42.3173% (0.29 4.00 57.16) = 72.141% kept HB3 LYS+ 21 - HB VAL 4 5.41 +/- 1.27 22.415% * 56.2320% (0.42 3.63 57.16) = 27.858% kept HB3 LEU 31 - HB VAL 4 10.89 +/- 1.42 0.219% * 0.1592% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 20 - HB VAL 4 11.94 +/- 0.61 0.086% * 0.1345% (0.18 0.02 0.02) = 0.000% HG13 ILE 79 - HB VAL 4 12.25 +/- 0.70 0.079% * 0.0647% (0.09 0.02 0.02) = 0.000% HG12 ILE 48 - HB VAL 4 16.37 +/- 0.74 0.014% * 0.3094% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 16.48 +/- 0.57 0.014% * 0.1271% (0.17 0.02 0.02) = 0.000% QG LYS+ 99 - HB VAL 4 25.64 +/- 6.32 0.021% * 0.0647% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB VAL 4 17.31 +/- 1.34 0.010% * 0.1271% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB VAL 4 17.39 +/- 1.13 0.009% * 0.1116% (0.15 0.02 0.02) = 0.000% QG LYS+ 92 - HB VAL 4 27.26 +/- 3.46 0.001% * 0.3019% (0.41 0.02 0.02) = 0.000% QB ALA 116 - HB VAL 4 54.87 +/-10.75 0.000% * 0.0505% (0.07 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.08 A, kept. Peak 1178 (1.50, 0.63, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.433, support = 7.14, residual support = 57.2: T QD LYS+ 21 - QG1 VAL 4 2.79 +/- 0.58 75.632% * 53.6138% (0.45 10.00 7.43 57.16) = 78.817% kept T HB2 LYS+ 21 - QG1 VAL 4 3.74 +/- 0.70 24.281% * 44.8816% (0.38 10.00 6.06 57.16) = 21.183% kept T QD LYS+ 32 - QG1 VAL 4 12.42 +/- 0.47 0.009% * 0.8214% (0.69 10.00 0.02 0.02) = 0.000% HG12 ILE 9 - QG1 VAL 4 9.57 +/- 0.67 0.061% * 0.1193% (1.00 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - QG1 VAL 4 12.49 +/- 0.64 0.010% * 0.1072% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG1 VAL 4 14.05 +/- 1.20 0.006% * 0.1045% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 47 - QG1 VAL 4 17.66 +/- 0.63 0.001% * 0.1154% (0.97 1.00 0.02 0.02) = 0.000% T QD LYS+ 118 - QG1 VAL 4 53.35 +/- 9.78 0.000% * 0.2367% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 1179 (1.30, 0.63, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.817, support = 7.39, residual support = 57.2: QG LYS+ 21 - QG1 VAL 4 2.47 +/- 0.85 68.701% * 31.5783% (0.87 1.00 8.29 57.16) = 50.958% kept T HB3 LYS+ 21 - QG1 VAL 4 3.28 +/- 0.72 31.118% * 67.0945% (0.76 10.00 6.44 57.16) = 49.040% kept T HB3 LEU 31 - QG1 VAL 4 7.90 +/- 0.99 0.092% * 0.6375% (0.73 10.00 0.02 0.02) = 0.001% T QG2 THR 10 - QG1 VAL 4 12.70 +/- 0.68 0.004% * 0.3548% (0.40 10.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - QG1 VAL 4 8.53 +/- 0.55 0.047% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% HG13 ILE 79 - QG1 VAL 4 9.37 +/- 0.73 0.025% * 0.0330% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - QG1 VAL 4 12.56 +/- 0.60 0.004% * 0.0876% (1.00 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QG1 VAL 4 20.45 +/- 4.96 0.005% * 0.0330% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QG1 VAL 4 14.05 +/- 1.20 0.002% * 0.0315% (0.36 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - QG1 VAL 4 21.66 +/- 2.74 0.001% * 0.0878% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - QG1 VAL 4 14.27 +/- 1.01 0.002% * 0.0154% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 116 - QG1 VAL 4 45.16 +/- 8.84 0.000% * 0.0271% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 1180 (1.50, 0.71, 61.60 ppm): 8 chemical-shift based assignments, quality = 0.438, support = 1.56, residual support = 57.2: QD LYS+ 21 - QG2 VAL 4 3.38 +/- 0.70 87.251% * 40.4448% (0.45 1.00 1.50 57.16) = 86.542% kept HB2 LYS+ 21 - QG2 VAL 4 5.30 +/- 0.98 12.596% * 43.5529% (0.38 1.00 1.93 57.16) = 13.453% kept HG12 ILE 9 - QG2 VAL 4 11.95 +/- 0.69 0.088% * 1.2002% (1.00 1.00 0.02 0.02) = 0.003% T HB3 ARG+ 47 - QG2 VAL 4 19.91 +/- 0.56 0.003% * 11.6081% (0.97 10.00 0.02 0.02) = 0.001% QG LYS+ 33 - QG2 VAL 4 14.51 +/- 0.60 0.022% * 1.0787% (0.90 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - QG2 VAL 4 15.28 +/- 1.15 0.018% * 1.0511% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - QG2 VAL 4 14.43 +/- 0.49 0.022% * 0.8262% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - QG2 VAL 4 54.51 +/- 9.91 0.000% * 0.2380% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 1 structures by 0.10 A, kept. Peak 1181 (4.22, 0.71, 61.60 ppm): 11 chemical-shift based assignments, quality = 0.903, support = 3.66, residual support = 37.0: HA GLU- 3 - QG2 VAL 4 3.93 +/- 0.37 48.520% * 87.2373% (0.95 3.85 39.58) = 93.413% kept HA THR 2 - QG2 VAL 4 4.07 +/- 0.68 43.764% * 6.1346% (0.25 1.03 0.02) = 5.925% kept HB THR 2 - QG2 VAL 4 5.80 +/- 0.86 7.151% * 4.1836% (0.76 0.23 0.02) = 0.660% kept HA MET 26 - QG2 VAL 4 9.02 +/- 0.62 0.317% * 0.1634% (0.34 0.02 0.02) = 0.001% HA1 GLY 76 - QG2 VAL 4 9.97 +/- 0.82 0.238% * 0.1067% (0.22 0.02 0.02) = 0.001% HA LYS+ 99 - QG2 VAL 4 24.18 +/- 5.51 0.003% * 0.3661% (0.76 0.02 0.02) = 0.000% HA GLU- 101 - QG2 VAL 4 26.28 +/- 6.72 0.003% * 0.3291% (0.69 0.02 0.02) = 0.000% HB THR 85 - QG2 VAL 4 23.91 +/- 0.89 0.001% * 0.4748% (0.99 0.02 0.02) = 0.000% HA GLU- 94 - QG2 VAL 4 24.18 +/- 4.50 0.002% * 0.1634% (0.34 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 VAL 4 25.78 +/- 2.73 0.001% * 0.3661% (0.76 0.02 0.02) = 0.000% HA ALA 116 - QG2 VAL 4 55.41 +/-10.80 0.000% * 0.4748% (0.99 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.04 A, kept. Peak 1182 (1.51, 1.69, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.413, support = 3.63, residual support = 57.2: QD LYS+ 21 - HB VAL 4 3.89 +/- 1.36 99.503% * 97.3853% (0.41 3.63 57.16) = 99.998% kept HG12 ILE 9 - HB VAL 4 13.07 +/- 0.89 0.205% * 0.4221% (0.32 0.02 0.02) = 0.001% QD LYS+ 32 - HB VAL 4 16.16 +/- 0.73 0.072% * 0.5813% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB VAL 4 15.88 +/- 1.17 0.098% * 0.2182% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB VAL 4 17.31 +/- 1.34 0.043% * 0.4723% (0.36 0.02 0.02) = 0.000% QG LYS+ 33 - HB VAL 4 16.37 +/- 0.94 0.071% * 0.2390% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB VAL 4 22.48 +/- 0.68 0.009% * 0.3058% (0.24 0.02 0.02) = 0.000% QD LYS+ 118 - HB VAL 4 64.76 +/-11.83 0.000% * 0.3760% (0.29 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 8 structures by 0.70 A, kept. Peak 1183 (0.79, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.733, support = 3.66, residual support = 58.3: QD2 LEU 7 - HA TYR 5 4.18 +/- 0.48 99.582% * 98.9281% (0.73 3.66 58.28) = 99.998% kept QD2 LEU 28 - HA TYR 5 12.02 +/- 1.41 0.280% * 0.5404% (0.73 0.02 0.02) = 0.002% QD2 LEU 61 - HA TYR 5 14.88 +/- 1.81 0.083% * 0.2227% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 5 14.99 +/- 0.67 0.055% * 0.3089% (0.42 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.06 A, kept. Peak 1184 (0.64, 5.41, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.557, support = 5.33, residual support = 71.7: T QG1 VAL 4 - HA TYR 5 4.18 +/- 0.54 77.251% * 93.3387% (0.56 10.00 5.39 71.87) = 98.097% kept QB ALA 24 - HA TYR 5 5.35 +/- 0.47 21.641% * 6.4595% (0.33 1.00 2.36 60.53) = 1.902% kept QD1 LEU 31 - HA TYR 5 9.30 +/- 0.91 0.908% * 0.0790% (0.48 1.00 0.02 0.02) = 0.001% QD1 ILE 48 - HA TYR 5 12.02 +/- 0.89 0.160% * 0.0978% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 5 14.99 +/- 0.67 0.040% * 0.0250% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.01 A, kept. Peak 1185 (2.74, 2.59, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 3.68, residual support = 126.4: O T HB2 TYR 5 - HB3 TYR 5 1.75 +/- 0.00 99.931% * 99.7625% (0.79 10.0 10.00 3.68 126.45) = 100.000% kept T HB2 TYR 5 - HB3 ASP- 6 6.09 +/- 0.53 0.068% * 0.1599% (0.13 1.0 10.00 0.02 46.38) = 0.000% HG2 GLU- 36 - HB3 TYR 5 17.82 +/- 1.11 0.000% * 0.0669% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 ASP- 6 19.18 +/- 0.98 0.000% * 0.0107% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1186 (2.59, 2.75, 40.57 ppm): 16 chemical-shift based assignments, quality = 0.551, support = 3.62, residual support = 121.0: O T HB3 TYR 5 - HB2 TYR 5 1.75 +/- 0.00 49.311% * 91.5858% (0.59 10.0 10.00 3.68 126.45) = 92.758% kept O T HB3 ASP- 6 - HB2 ASP- 6 1.75 +/- 0.00 49.315% * 7.1470% (0.05 10.0 10.00 2.88 51.89) = 7.239% kept HB3 ASP- 75 - HB2 TYR 5 4.44 +/- 0.90 1.198% * 0.0894% (0.58 1.0 1.00 0.02 59.13) = 0.002% T HB3 ASP- 6 - HB2 TYR 5 6.09 +/- 0.53 0.033% * 0.6650% (0.43 1.0 10.00 0.02 46.38) = 0.000% T HB3 TYR 5 - HB2 ASP- 6 5.94 +/- 0.51 0.038% * 0.0984% (0.06 1.0 10.00 0.02 46.38) = 0.000% HB3 ASP- 75 - HB2 ASP- 6 5.31 +/- 0.72 0.093% * 0.0096% (0.06 1.0 1.00 0.02 14.14) = 0.000% QE LYS+ 99 - HB2 ASP- 6 25.57 +/- 8.07 0.009% * 0.0067% (0.04 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TYR 5 24.42 +/- 6.70 0.001% * 0.0626% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 TYR 5 13.38 +/- 0.46 0.000% * 0.0966% (0.62 1.0 1.00 0.02 0.02) = 0.000% QG MET 18 - HB2 TYR 5 13.74 +/- 0.56 0.000% * 0.0509% (0.33 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 TYR 5 14.65 +/- 1.18 0.000% * 0.0587% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG MET 18 - HB2 ASP- 6 11.55 +/- 0.89 0.001% * 0.0055% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 ASP- 6 14.28 +/- 0.82 0.000% * 0.0104% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 TYR 5 24.32 +/- 4.70 0.000% * 0.0966% (0.62 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 6 18.44 +/- 0.66 0.000% * 0.0063% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 ASP- 6 26.25 +/- 4.35 0.000% * 0.0104% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1187 (1.65, 2.75, 40.57 ppm): 26 chemical-shift based assignments, quality = 0.591, support = 3.42, residual support = 57.8: HG LEU 7 - HB2 TYR 5 3.57 +/- 0.45 69.790% * 44.9503% (0.60 3.46 58.28) = 90.585% kept HB2 LEU 7 - HB2 TYR 5 5.56 +/- 0.46 5.458% * 43.3228% (0.62 3.23 58.28) = 6.828% kept HB VAL 73 - HB2 TYR 5 4.79 +/- 0.86 18.046% * 3.5363% (0.11 1.50 37.29) = 1.843% kept HG LEU 7 - HB2 ASP- 6 6.09 +/- 0.95 3.978% * 6.4541% (0.06 4.62 52.57) = 0.741% kept HB2 LEU 7 - HB2 ASP- 6 7.04 +/- 0.34 1.482% * 0.0289% (0.07 0.02 52.57) = 0.001% QD LYS+ 99 - HB2 ASP- 6 24.84 +/- 7.97 0.818% * 0.0242% (0.06 0.02 0.02) = 0.001% QD LYS+ 99 - HB2 TYR 5 23.71 +/- 6.47 0.025% * 0.2249% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 TYR 5 12.52 +/- 1.40 0.052% * 0.1010% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 TYR 5 11.02 +/- 1.46 0.111% * 0.0393% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 TYR 5 14.13 +/- 1.16 0.024% * 0.0831% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB2 TYR 5 17.93 +/- 0.94 0.005% * 0.1524% (0.35 0.02 0.02) = 0.000% HB VAL 73 - HB2 ASP- 6 10.11 +/- 0.61 0.145% * 0.0051% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 TYR 5 17.56 +/- 1.85 0.006% * 0.0533% (0.12 0.02 0.02) = 0.000% QD LYS+ 92 - HB2 TYR 5 24.07 +/- 2.94 0.001% * 0.1955% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 ASP- 6 14.41 +/- 1.14 0.020% * 0.0109% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ASP- 6 14.08 +/- 1.45 0.024% * 0.0042% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 ASP- 6 16.22 +/- 0.70 0.009% * 0.0089% (0.02 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB2 ASP- 6 20.63 +/- 1.19 0.002% * 0.0164% (0.04 0.02 0.02) = 0.000% QD LYS+ 92 - HB2 ASP- 6 25.88 +/- 3.36 0.001% * 0.0210% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 ASP- 6 20.61 +/- 1.39 0.002% * 0.0057% (0.01 0.02 0.02) = 0.000% QB LYS+ 118 - HB2 TYR 5 62.88 +/-11.68 0.000% * 0.2485% (0.58 0.02 0.02) = 0.000% QD LYS+ 119 - HB2 TYR 5 66.48 +/-12.24 0.000% * 0.2335% (0.54 0.02 0.02) = 0.000% QD LYS+ 120 - HB2 TYR 5 69.94 +/-12.33 0.000% * 0.2058% (0.48 0.02 0.02) = 0.000% QB LYS+ 118 - HB2 ASP- 6 63.42 +/-12.96 0.000% * 0.0267% (0.06 0.02 0.02) = 0.000% QD LYS+ 119 - HB2 ASP- 6 67.10 +/-13.65 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% QD LYS+ 120 - HB2 ASP- 6 70.53 +/-13.69 0.000% * 0.0221% (0.05 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1188 (0.81, 2.75, 40.57 ppm): 14 chemical-shift based assignments, quality = 0.257, support = 5.63, residual support = 58.3: T QD2 LEU 7 - HB2 TYR 5 2.85 +/- 0.45 93.078% * 99.1749% (0.26 10.00 5.63 58.28) = 99.999% kept QD2 LEU 7 - HB2 ASP- 6 4.95 +/- 0.69 6.097% * 0.0107% (0.03 1.00 0.02 52.57) = 0.001% QG2 ILE 79 - HB2 TYR 5 7.49 +/- 0.46 0.392% * 0.0671% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 28 - HB2 TYR 5 9.95 +/- 1.56 0.199% * 0.1174% (0.30 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 TYR 5 12.80 +/- 1.93 0.028% * 0.2407% (0.62 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 TYR 5 10.08 +/- 0.61 0.067% * 0.0992% (0.26 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 TYR 5 13.52 +/- 0.91 0.011% * 0.1509% (0.39 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 ASP- 6 9.65 +/- 0.78 0.093% * 0.0072% (0.02 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 TYR 5 17.07 +/- 0.96 0.003% * 0.0602% (0.16 1.00 0.02 0.02) = 0.000% QD2 LEU 28 - HB2 ASP- 6 13.81 +/- 1.39 0.013% * 0.0126% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 6 14.20 +/- 0.61 0.008% * 0.0162% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 ASP- 6 16.26 +/- 1.56 0.004% * 0.0259% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 ASP- 6 15.63 +/- 0.47 0.004% * 0.0107% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 ASP- 6 19.26 +/- 0.78 0.001% * 0.0065% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1190 (6.44, 5.41, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 3.54, residual support = 126.4: T QE TYR 5 - HA TYR 5 4.49 +/- 0.10 100.000% *100.0000% (0.70 10.00 3.54 126.45) = 100.000% kept Distance limit 4.48 A violated in 0 structures by 0.05 A, kept. Peak 1191 (6.71, 5.41, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 5.94, residual support = 126.4: T QD TYR 5 - HA TYR 5 2.08 +/- 0.15 99.999% * 99.9221% (0.72 10.00 5.94 126.45) = 100.000% kept QD PHE 51 - HA TYR 5 13.82 +/- 0.83 0.001% * 0.0779% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1192 (7.58, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.246, support = 5.47, residual support = 56.7: HN ASP- 75 - HA TYR 5 4.19 +/- 0.38 85.670% * 76.7265% (0.25 5.58 59.13) = 95.829% kept HN TYR 77 - HA TYR 5 5.91 +/- 0.47 12.664% * 22.5500% (0.15 2.83 0.14) = 4.163% kept HN LYS+ 21 - HA TYR 5 8.34 +/- 0.41 1.656% * 0.3313% (0.30 0.02 4.50) = 0.008% HE21 GLN 56 - HA TYR 5 19.45 +/- 1.46 0.010% * 0.3922% (0.36 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1193 (8.86, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 7.07, residual support = 126.4: O HN TYR 5 - HA TYR 5 2.94 +/- 0.00 99.989% * 99.8882% (0.73 10.0 7.07 126.45) = 100.000% kept HN MET 18 - HA TYR 5 13.95 +/- 0.62 0.009% * 0.0896% (0.66 1.0 0.02 0.02) = 0.000% HN THR 62 - HA TYR 5 18.00 +/- 1.56 0.002% * 0.0222% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1194 (9.24, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.709, support = 7.42, residual support = 46.4: O HN ASP- 6 - HA TYR 5 2.24 +/- 0.04 98.438% * 99.8020% (0.71 10.0 7.42 46.38) = 99.998% kept HN GLY 76 - HA TYR 5 4.64 +/- 0.52 1.560% * 0.0955% (0.68 1.0 0.02 10.26) = 0.002% HN HIS 80 - HA TYR 5 13.27 +/- 0.43 0.002% * 0.1025% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1195 (6.71, 2.75, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 5.37, residual support = 126.4: O T QD TYR 5 - HB2 TYR 5 2.58 +/- 0.16 99.380% * 99.1124% (0.61 10.0 10.00 5.37 126.45) = 99.999% kept T QD TYR 5 - HB2 ASP- 6 6.13 +/- 0.40 0.603% * 0.1065% (0.07 1.0 10.00 0.02 46.38) = 0.001% T QD PHE 51 - HB2 TYR 5 12.22 +/- 0.84 0.011% * 0.7727% (0.48 1.0 10.00 0.02 0.02) = 0.000% QD PHE 51 - HB2 ASP- 6 13.45 +/- 0.97 0.006% * 0.0083% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1196 (8.86, 2.75, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 6.12, residual support = 126.4: O HN TYR 5 - HB2 TYR 5 3.06 +/- 0.59 97.713% * 99.8655% (0.62 10.0 6.12 126.45) = 100.000% kept HN TYR 5 - HB2 ASP- 6 6.15 +/- 0.40 2.178% * 0.0107% (0.07 1.0 0.02 46.38) = 0.000% HN MET 18 - HB2 TYR 5 13.13 +/- 0.70 0.024% * 0.0896% (0.56 1.0 0.02 0.02) = 0.000% HN MET 18 - HB2 ASP- 6 11.52 +/- 0.98 0.074% * 0.0096% (0.06 1.0 0.02 0.02) = 0.000% HN THR 62 - HB2 TYR 5 15.45 +/- 1.68 0.009% * 0.0222% (0.14 1.0 0.02 0.02) = 0.000% HN THR 62 - HB2 ASP- 6 20.02 +/- 1.44 0.002% * 0.0024% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1197 (9.25, 2.75, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 6.26, residual support = 48.8: O HN ASP- 6 - HB2 ASP- 6 2.39 +/- 0.39 83.502% * 15.1636% (0.07 10.0 5.46 51.89) = 65.086% kept HN ASP- 6 - HB2 TYR 5 3.80 +/- 0.47 10.692% * 57.6338% (0.62 1.0 8.17 46.38) = 31.676% kept HN GLY 76 - HB2 TYR 5 5.03 +/- 0.74 2.112% * 23.3406% (0.62 1.0 3.31 10.26) = 2.534% kept HN GLY 76 - HB2 ASP- 6 4.26 +/- 0.84 3.681% * 3.7215% (0.07 1.0 4.91 16.99) = 0.704% kept HN HIS 80 - HB2 TYR 5 11.19 +/- 0.43 0.008% * 0.1268% (0.56 1.0 0.02 0.02) = 0.000% HN HIS 80 - HB2 ASP- 6 13.07 +/- 0.78 0.004% * 0.0136% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1198 (6.71, 2.59, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.96, residual support = 126.4: O T QD TYR 5 - HB3 TYR 5 2.60 +/- 0.18 99.576% * 98.9462% (0.80 10.0 10.00 4.96 126.45) = 99.999% kept T QD TYR 5 - HB3 ASP- 6 6.62 +/- 0.34 0.402% * 0.1586% (0.13 1.0 10.00 0.02 46.38) = 0.001% T QD PHE 51 - HB3 TYR 5 12.20 +/- 0.82 0.012% * 0.7715% (0.62 1.0 10.00 0.02 0.02) = 0.000% T QD PHE 51 - HB3 ASP- 6 12.46 +/- 0.80 0.010% * 0.1237% (0.10 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1199 (8.86, 2.59, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 5.94, residual support = 126.4: O HN TYR 5 - HB3 TYR 5 3.06 +/- 0.59 98.584% * 99.8543% (0.82 10.0 5.94 126.45) = 100.000% kept HN TYR 5 - HB3 ASP- 6 6.79 +/- 0.27 1.278% * 0.0160% (0.13 1.0 0.02 46.38) = 0.000% HN MET 18 - HB3 TYR 5 13.11 +/- 0.57 0.027% * 0.0896% (0.73 1.0 0.02 0.02) = 0.000% HN MET 18 - HB3 ASP- 6 10.75 +/- 0.65 0.097% * 0.0144% (0.12 1.0 0.02 0.02) = 0.000% HN THR 62 - HB3 TYR 5 15.39 +/- 1.61 0.012% * 0.0222% (0.18 1.0 0.02 0.02) = 0.000% HN THR 62 - HB3 ASP- 6 19.58 +/- 1.57 0.003% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1200 (9.23, 2.59, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.317, support = 6.31, residual support = 47.1: O HN ASP- 6 - HB3 ASP- 6 2.84 +/- 0.33 59.272% * 22.7435% (0.10 10.0 5.38 51.89) = 55.531% kept HN ASP- 6 - HB3 TYR 5 3.79 +/- 0.50 15.883% * 56.4951% (0.65 1.0 7.96 46.38) = 36.963% kept HN GLY 76 - HB3 ASP- 6 3.66 +/- 0.76 21.386% * 6.2206% (0.10 1.0 6.03 16.99) = 5.480% kept HN GLY 76 - HB3 TYR 5 5.01 +/- 0.88 3.430% * 14.3424% (0.59 1.0 2.23 10.26) = 2.027% kept HN HIS 80 - HB3 TYR 5 11.18 +/- 0.50 0.019% * 0.1710% (0.79 1.0 0.02 0.02) = 0.000% HN HIS 80 - HB3 ASP- 6 12.14 +/- 0.50 0.011% * 0.0274% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1201 (8.93, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 5.85, residual support = 52.6: O HN LEU 7 - HA ASP- 6 2.26 +/- 0.01 99.997% * 99.9378% (0.73 10.0 5.85 52.57) = 100.000% kept HN SER 27 - HA ASP- 6 13.14 +/- 0.69 0.003% * 0.0311% (0.23 1.0 0.02 0.02) = 0.000% HN VAL 43 - HA ASP- 6 17.64 +/- 0.78 0.000% * 0.0311% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1202 (4.95, 2.78, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 51.9: O T HA ASP- 6 - HB2 ASP- 6 2.73 +/- 0.16 99.354% * 99.7278% (0.73 10.0 10.00 3.31 51.89) = 99.999% kept HA GLU- 19 - HB2 ASP- 6 7.04 +/- 0.96 0.642% * 0.1361% (0.99 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HB2 ASP- 6 15.45 +/- 0.66 0.003% * 0.1361% (0.99 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1203 (9.23, 2.78, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 5.45, residual support = 51.5: O HN ASP- 6 - HB2 ASP- 6 2.39 +/- 0.39 95.615% * 81.8445% (0.76 10.0 5.46 51.89) = 99.000% kept HN GLY 76 - HB2 ASP- 6 4.26 +/- 0.84 4.377% * 18.0542% (0.69 1.0 4.91 16.99) = 1.000% kept HN HIS 80 - HB2 ASP- 6 13.07 +/- 0.78 0.009% * 0.1013% (0.95 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 1204 (2.61, 2.78, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 2.88, residual support = 51.9: O T HB3 ASP- 6 - HB2 ASP- 6 1.75 +/- 0.00 99.716% * 99.0917% (0.99 10.0 10.00 2.88 51.89) = 100.000% kept T HB3 TYR 5 - HB2 ASP- 6 5.94 +/- 0.51 0.077% * 0.4110% (0.41 1.0 10.00 0.02 46.38) = 0.000% HB3 ASP- 75 - HB2 ASP- 6 5.31 +/- 0.72 0.187% * 0.0835% (0.84 1.0 1.00 0.02 14.14) = 0.000% QE LYS+ 99 - HB2 ASP- 6 25.57 +/- 8.07 0.018% * 0.0998% (1.00 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 6 28.40 +/- 9.19 0.002% * 0.0309% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 ASP- 6 14.28 +/- 0.82 0.000% * 0.0647% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 6 18.44 +/- 0.66 0.000% * 0.1000% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HB2 ASP- 6 17.34 +/- 0.51 0.000% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 6 19.03 +/- 0.90 0.000% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 ASP- 6 26.25 +/- 4.35 0.000% * 0.0566% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1205 (2.78, 2.61, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.88, residual support = 51.9: O T HB2 ASP- 6 - HB3 ASP- 6 1.75 +/- 0.00 99.922% * 99.5152% (1.00 10.0 10.00 2.88 51.89) = 100.000% kept T HB2 ASP- 6 - HB3 TYR 5 5.94 +/- 0.51 0.077% * 0.2982% (0.30 1.0 10.00 0.02 46.38) = 0.000% QB ASN 88 - HB3 ASP- 6 21.84 +/- 1.96 0.000% * 0.0989% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 ASP- 6 19.18 +/- 0.98 0.000% * 0.0447% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 TYR 5 17.82 +/- 1.11 0.000% * 0.0134% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB ASN 88 - HB3 TYR 5 20.92 +/- 1.32 0.000% * 0.0296% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1207 (4.96, 2.61, 40.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 51.9: O T HA ASP- 6 - HB3 ASP- 6 2.95 +/- 0.15 94.326% * 99.5146% (1.00 10.0 10.00 3.31 51.89) = 99.985% kept T HA ASP- 6 - HB3 TYR 5 4.98 +/- 0.14 4.325% * 0.2982% (0.30 1.0 10.00 0.02 46.38) = 0.014% HA GLU- 19 - HB3 ASP- 6 6.38 +/- 0.61 1.240% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 19 - HB3 TYR 5 9.68 +/- 0.61 0.085% * 0.0193% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB3 ASP- 6 14.76 +/- 0.39 0.006% * 0.0797% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB3 TYR 5 12.55 +/- 0.74 0.018% * 0.0239% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1208 (9.23, 2.61, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.777, support = 5.5, residual support = 48.6: O HN ASP- 6 - HB3 ASP- 6 2.84 +/- 0.33 59.272% * 70.1899% (0.80 10.0 5.38 51.89) = 88.307% kept HN GLY 76 - HB3 ASP- 6 3.66 +/- 0.76 21.386% * 19.1976% (0.73 1.0 6.03 16.99) = 8.714% kept HN ASP- 6 - HB3 TYR 5 3.79 +/- 0.50 15.883% * 8.3761% (0.24 1.0 7.96 46.38) = 2.824% kept HN GLY 76 - HB3 TYR 5 5.01 +/- 0.88 3.430% * 2.1264% (0.22 1.0 2.23 10.26) = 0.155% HN HIS 80 - HB3 ASP- 6 12.14 +/- 0.50 0.011% * 0.0846% (0.97 1.0 0.02 0.02) = 0.000% HN HIS 80 - HB3 TYR 5 11.18 +/- 0.50 0.019% * 0.0253% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.60, 1.66, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.836, support = 3.98, residual support = 57.4: HB3 TYR 5 - HG LEU 7 3.50 +/- 0.49 91.777% * 38.8484% (0.84 3.96 58.28) = 92.475% kept HB3 ASP- 6 - HG LEU 7 5.71 +/- 0.90 5.729% * 45.3072% (0.84 4.62 52.57) = 6.733% kept HB3 ASP- 75 - HG LEU 7 6.83 +/- 0.83 2.040% * 14.9361% (0.99 1.28 2.00) = 0.790% kept HB3 HIS 80 - HG LEU 7 10.47 +/- 0.85 0.241% * 0.2303% (0.98 0.02 0.02) = 0.001% QE LYS+ 99 - HG LEU 7 23.72 +/- 6.10 0.082% * 0.1881% (0.80 0.02 0.02) = 0.000% QG MET 18 - HG LEU 7 11.46 +/- 0.62 0.088% * 0.0882% (0.38 0.02 0.02) = 0.000% QB ASN 29 - HG LEU 7 13.90 +/- 1.05 0.040% * 0.1795% (0.76 0.02 0.02) = 0.000% HB3 ASP- 93 - HG LEU 7 22.40 +/- 4.26 0.003% * 0.2222% (0.95 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1210 (2.74, 1.66, 26.66 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.46, residual support = 58.3: T HB2 TYR 5 - HG LEU 7 3.57 +/- 0.45 99.717% * 99.9316% (1.00 10.00 3.46 58.28) = 100.000% kept HB3 PHE 51 - HG LEU 7 11.16 +/- 1.46 0.266% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG LEU 7 16.03 +/- 1.19 0.017% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.01 A, kept. Peak 1211 (2.59, 0.87, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 5.59, residual support = 58.2: HB3 TYR 5 - QD1 LEU 7 2.63 +/- 0.51 70.294% * 58.8781% (0.98 1.00 5.66 58.28) = 97.210% kept HB3 TYR 5 - QD1 LEU 68 3.54 +/- 1.03 27.215% * 2.7638% (0.15 1.00 1.74 57.86) = 1.767% kept HB3 ASP- 6 - QD1 LEU 7 5.55 +/- 0.80 1.209% * 35.8908% (0.61 1.00 5.57 52.57) = 1.019% kept HB3 ASP- 75 - QD1 LEU 7 6.10 +/- 0.78 0.638% * 0.1842% (0.87 1.00 0.02 2.00) = 0.003% T QG MET 18 - QD1 LEU 7 9.60 +/- 0.42 0.042% * 1.2879% (0.61 10.00 0.02 0.02) = 0.001% HB3 HIS 80 - QD1 LEU 7 9.07 +/- 0.52 0.061% * 0.2081% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - QD1 LEU 68 7.02 +/- 0.73 0.255% * 0.0281% (0.13 1.00 0.02 0.02) = 0.000% QB ASN 29 - QD1 LEU 7 10.50 +/- 0.94 0.032% * 0.1117% (0.53 1.00 0.02 0.02) = 0.000% T QG MET 18 - QD1 LEU 68 11.33 +/- 0.60 0.016% * 0.1963% (0.09 10.00 0.02 0.02) = 0.000% HB3 ASP- 6 - QD1 LEU 68 7.79 +/- 0.60 0.137% * 0.0196% (0.09 1.00 0.02 0.02) = 0.000% QB ASN 29 - QD1 LEU 68 9.08 +/- 0.85 0.076% * 0.0170% (0.08 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - QD1 LEU 68 11.35 +/- 0.89 0.017% * 0.0317% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - QD1 LEU 7 18.10 +/- 3.82 0.002% * 0.2119% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - QD1 LEU 7 19.24 +/- 4.84 0.003% * 0.1202% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - QD1 LEU 68 18.39 +/- 4.35 0.002% * 0.0323% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - QD1 LEU 68 18.75 +/- 5.03 0.002% * 0.0183% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1212 (2.75, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 5.82, residual support = 58.3: HB2 TYR 5 - QD1 LEU 7 2.69 +/- 0.84 74.354% * 93.9890% (0.90 1.00 5.89 58.28) = 98.135% kept HB2 TYR 5 - QD1 LEU 68 3.56 +/- 0.84 24.243% * 5.4766% (0.14 1.00 2.25 57.86) = 1.864% kept HB2 ASP- 6 - QD1 LEU 7 5.68 +/- 0.84 1.006% * 0.0549% (0.15 1.00 0.02 52.57) = 0.001% HG2 GLU- 36 - QD1 LEU 7 12.37 +/- 0.94 0.021% * 0.2722% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 6 - QD1 LEU 68 7.62 +/- 0.62 0.348% * 0.0084% (0.02 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 LEU 68 11.97 +/- 0.95 0.019% * 0.0415% (0.12 1.00 0.02 0.02) = 0.000% QB ASN 88 - QD1 LEU 7 15.15 +/- 1.12 0.005% * 0.0624% (0.18 1.00 0.02 0.02) = 0.000% T QB ASN 88 - QD1 LEU 68 16.06 +/- 0.93 0.003% * 0.0951% (0.03 10.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1213 (2.59, 0.79, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.961, support = 6.09, residual support = 57.2: HB3 TYR 5 - QD2 LEU 7 2.76 +/- 0.53 88.495% * 50.1766% (0.98 6.15 58.28) = 93.880% kept HB3 ASP- 6 - QD2 LEU 7 4.46 +/- 0.53 7.426% * 29.9265% (0.61 5.93 52.57) = 4.699% kept HB3 ASP- 75 - QD2 LEU 7 5.11 +/- 0.53 3.483% * 19.2850% (0.87 2.67 2.00) = 1.420% kept QE LYS+ 99 - QD2 LEU 7 20.22 +/- 5.48 0.345% * 0.0942% (0.57 0.02 0.02) = 0.001% HB3 HIS 80 - QD2 LEU 7 8.38 +/- 0.61 0.180% * 0.1631% (0.98 0.02 0.02) = 0.001% QG MET 18 - QD2 LEU 7 10.17 +/- 0.42 0.052% * 0.1009% (0.61 0.02 0.02) = 0.000% QB ASN 29 - QD2 LEU 7 12.30 +/- 1.00 0.017% * 0.0876% (0.53 0.02 0.02) = 0.000% HB3 ASP- 93 - QD2 LEU 7 19.01 +/- 3.58 0.002% * 0.1661% (1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1214 (2.74, 0.79, 25.04 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 58.3: T HB2 TYR 5 - QD2 LEU 7 2.85 +/- 0.45 99.675% * 99.9316% (1.00 10.00 5.63 58.28) = 100.000% kept HB3 PHE 51 - QD2 LEU 7 8.24 +/- 0.99 0.316% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD2 LEU 7 14.54 +/- 0.97 0.009% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1215 (3.31, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 32.9: T QB TYR 77 - QD2 LEU 7 2.34 +/- 0.34 96.074% * 99.7726% (0.95 10.00 3.31 32.93) = 99.998% kept HA ARG+ 74 - QD2 LEU 7 4.48 +/- 0.45 3.590% * 0.0396% (0.38 1.00 0.02 0.02) = 0.001% HD2 ARG+ 74 - QD2 LEU 7 6.64 +/- 0.60 0.268% * 0.1034% (0.98 1.00 0.02 0.02) = 0.000% HB2 HIS 80 - QD2 LEU 7 8.51 +/- 0.68 0.067% * 0.0845% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1216 (4.33, 0.79, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 2.0: HA ASP- 75 - QD2 LEU 7 3.14 +/- 0.47 98.362% * 95.0199% (0.97 2.00 2.00) = 99.987% kept HA LYS+ 69 - QD2 LEU 7 7.03 +/- 0.50 1.121% * 0.8830% (0.90 0.02 0.02) = 0.011% HA ASP- 55 - QD2 LEU 7 11.10 +/- 1.16 0.088% * 0.7884% (0.80 0.02 0.02) = 0.001% HA LYS+ 66 - QD2 LEU 7 11.76 +/- 1.14 0.063% * 0.8224% (0.84 0.02 0.02) = 0.001% HA ASN 29 - QD2 LEU 7 12.14 +/- 1.16 0.060% * 0.7525% (0.76 0.02 0.02) = 0.000% HB2 SER 67 - QD2 LEU 7 9.42 +/- 0.73 0.214% * 0.1724% (0.18 0.02 0.02) = 0.000% HA ALA 65 - QD2 LEU 7 12.55 +/- 1.66 0.047% * 0.3695% (0.38 0.02 0.02) = 0.000% HA VAL 82 - QD2 LEU 7 12.78 +/- 0.64 0.038% * 0.3695% (0.38 0.02 0.02) = 0.000% HA SER 95 - QD2 LEU 7 19.36 +/- 4.36 0.007% * 0.8224% (0.84 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.92, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.346, support = 0.02, residual support = 0.02: HA GLU- 60 - QD1 LEU 7 9.29 +/- 1.55 59.813% * 86.7736% (0.38 0.02 0.02) = 90.710% kept HA GLU- 60 - QD1 LEU 68 9.95 +/- 1.46 40.187% * 13.2264% (0.06 0.02 0.02) = 9.290% kept Distance limit 4.42 A violated in 20 structures by 4.04 A, eliminated. Peak unassigned. Peak 1218 (5.16, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.21, residual support = 190.8: T HA LEU 7 - QD1 LEU 7 3.78 +/- 0.27 94.830% * 99.7869% (0.99 10.00 6.21 190.86) = 99.992% kept T HA LEU 7 - QD1 LEU 68 6.56 +/- 0.75 4.702% * 0.1521% (0.15 10.00 0.02 0.02) = 0.008% HA PHE 51 - QD1 LEU 7 9.87 +/- 0.61 0.361% * 0.0530% (0.53 1.00 0.02 0.02) = 0.000% HA PHE 51 - QD1 LEU 68 11.95 +/- 0.78 0.107% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1219 (4.92, 0.79, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 0.02, residual support = 0.02: HA GLU- 60 - QD2 LEU 7 9.31 +/- 1.65 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 4.14 A violated in 20 structures by 5.17 A, eliminated. Peak unassigned. Peak 1220 (5.16, 1.66, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 5.92, residual support = 190.9: O T HA LEU 7 - HG LEU 7 3.36 +/- 0.37 99.842% * 99.9469% (0.99 10.0 10.00 5.92 190.86) = 100.000% kept HA PHE 51 - HG LEU 7 11.01 +/- 1.17 0.158% * 0.0531% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1221 (4.97, 1.65, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.373, support = 3.74, residual support = 51.0: HA ASP- 6 - HB2 LEU 7 4.99 +/- 0.15 66.288% * 93.7737% (0.38 3.83 52.57) = 97.073% kept HA GLU- 19 - HB2 LEU 7 5.76 +/- 0.61 31.209% * 5.9861% (0.12 0.75 0.02) = 2.917% kept HA ILE 48 - HB2 LEU 7 8.70 +/- 0.48 2.503% * 0.2403% (0.19 0.02 0.02) = 0.009% Distance limit 4.63 A violated in 0 structures by 0.05 A, kept. Peak 1222 (6.50, 1.65, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 2.0, residual support = 51.6: T QE TYR 22 - HB2 LEU 7 5.38 +/- 0.66 100.000% *100.0000% (0.50 10.00 2.00 51.58) = 100.000% kept Distance limit 4.90 A violated in 7 structures by 0.57 A, kept. Peak 1223 (6.92, 1.65, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 3.76, residual support = 51.3: QD TYR 22 - HB2 LEU 7 3.87 +/- 0.54 96.447% * 70.1030% (0.42 3.79 51.58) = 98.573% kept QD TYR 77 - HB2 LEU 7 7.54 +/- 0.56 3.330% * 29.3890% (0.34 1.93 32.93) = 1.427% kept HN GLY 59 - HB2 LEU 7 11.25 +/- 0.97 0.209% * 0.0987% (0.11 0.02 0.02) = 0.000% HD22 ASN 88 - HB2 LEU 7 18.87 +/- 3.18 0.013% * 0.4093% (0.46 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.02 A, kept. Peak 1224 (8.11, 1.36, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 5.31, residual support = 49.4: HN GLU- 8 - HB3 LEU 7 2.48 +/- 0.15 99.970% * 98.4959% (0.48 5.31 49.36) = 100.000% kept HN LEU 71 - HB3 LEU 7 10.93 +/- 0.52 0.016% * 0.1579% (0.20 0.02 0.02) = 0.000% HN GLY 25 - HB3 LEU 7 11.93 +/- 0.62 0.009% * 0.2639% (0.34 0.02 0.02) = 0.000% HN TYR 100 - HB3 LEU 7 25.70 +/- 6.27 0.003% * 0.1186% (0.15 0.02 0.02) = 0.000% HN THR 2 - HB3 LEU 7 17.25 +/- 1.32 0.001% * 0.3445% (0.45 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 7 38.03 +/- 9.92 0.000% * 0.2485% (0.32 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 7 70.73 +/-14.08 0.000% * 0.3707% (0.48 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1225 (8.92, 1.66, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.13, residual support = 190.9: HN LEU 7 - HG LEU 7 3.30 +/- 0.77 99.985% * 99.7785% (0.97 7.13 190.86) = 100.000% kept HN VAL 43 - HG LEU 7 16.25 +/- 0.99 0.015% * 0.2215% (0.76 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.02 A, kept. Peak 1226 (8.92, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.48, support = 7.24, residual support = 190.9: O HN LEU 7 - HB3 LEU 7 3.83 +/- 0.03 99.969% * 99.9209% (0.48 10.0 7.24 190.86) = 100.000% kept HN VAL 43 - HB3 LEU 7 15.04 +/- 1.18 0.031% * 0.0791% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1227 (8.11, 1.65, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.481, support = 5.31, residual support = 49.4: HN GLU- 8 - HB2 LEU 7 3.20 +/- 0.20 99.843% * 98.4959% (0.48 5.31 49.36) = 100.000% kept HN GLY 25 - HB2 LEU 7 11.02 +/- 0.51 0.067% * 0.2639% (0.34 0.02 0.02) = 0.000% HN LEU 71 - HB2 LEU 7 11.07 +/- 0.53 0.062% * 0.1579% (0.20 0.02 0.02) = 0.000% HN THR 2 - HB2 LEU 7 16.51 +/- 1.34 0.007% * 0.3445% (0.45 0.02 0.02) = 0.000% HN TYR 100 - HB2 LEU 7 25.11 +/- 5.96 0.019% * 0.1186% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 7 37.43 +/- 9.35 0.000% * 0.2485% (0.32 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 7 70.27 +/-13.56 0.000% * 0.3707% (0.48 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1228 (8.92, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 7.94, residual support = 190.9: O HN LEU 7 - HB2 LEU 7 2.89 +/- 0.13 99.992% * 99.9209% (0.48 10.0 7.94 190.86) = 100.000% kept HN VAL 43 - HB2 LEU 7 14.13 +/- 0.98 0.008% * 0.0791% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1229 (8.91, 5.16, 53.52 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 7.65, residual support = 190.9: O HN LEU 7 - HA LEU 7 2.93 +/- 0.00 99.997% * 99.8896% (0.84 10.0 7.65 190.86) = 100.000% kept HN VAL 43 - HA LEU 7 16.48 +/- 0.95 0.003% * 0.1104% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1230 (8.11, 5.16, 53.52 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.68, residual support = 49.4: O HN GLU- 8 - HA LEU 7 2.55 +/- 0.07 99.962% * 99.5959% (0.97 10.0 5.68 49.36) = 100.000% kept HN TYR 100 - HA LEU 7 26.44 +/- 7.31 0.022% * 0.0319% (0.31 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA LEU 7 12.77 +/- 0.46 0.007% * 0.0709% (0.69 1.0 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 7 12.47 +/- 0.46 0.008% * 0.0424% (0.41 1.0 0.02 0.02) = 0.000% HN THR 2 - HA LEU 7 17.16 +/- 1.23 0.001% * 0.0926% (0.90 1.0 0.02 0.02) = 0.000% HN THR 106 - HA LEU 7 38.42 +/-10.94 0.000% * 0.0668% (0.65 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 7 71.19 +/-14.63 0.000% * 0.0996% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1231 (9.24, 5.16, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.961, support = 5.17, residual support = 36.6: HN GLY 76 - HA LEU 7 4.88 +/- 0.42 59.073% * 44.4074% (0.95 4.75 24.21) = 56.299% kept HN ASP- 6 - HA LEU 7 5.28 +/- 0.15 36.742% * 55.3989% (0.98 5.72 52.57) = 43.683% kept HN HIS 80 - HA LEU 7 7.76 +/- 0.43 4.185% * 0.1937% (0.98 0.02 0.02) = 0.017% Distance limit 4.22 A violated in 0 structures by 0.26 A, kept. Peak 1232 (6.71, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 4.9, residual support = 58.3: QD TYR 5 - QD2 LEU 7 3.84 +/- 0.29 98.066% * 99.7145% (0.92 4.90 58.28) = 99.994% kept QD PHE 51 - QD2 LEU 7 7.67 +/- 0.68 1.934% * 0.2855% (0.65 0.02 0.02) = 0.006% Distance limit 4.23 A violated in 0 structures by 0.01 A, kept. Peak 1233 (6.92, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.707, support = 3.22, residual support = 35.5: QD TYR 77 - QD2 LEU 7 3.94 +/- 0.34 84.585% * 50.4891% (0.69 3.31 32.93) = 86.212% kept QD TYR 22 - QD2 LEU 7 5.56 +/- 0.48 13.936% * 49.0024% (0.84 2.64 51.58) = 13.785% kept HN GLY 59 - QD2 LEU 7 8.50 +/- 1.35 1.462% * 0.0988% (0.22 0.02 0.02) = 0.003% HD22 ASN 88 - QD2 LEU 7 17.61 +/- 2.41 0.017% * 0.4097% (0.92 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 1234 (7.60, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.947, support = 7.76, residual support = 32.3: HN TYR 77 - QD2 LEU 7 2.82 +/- 0.48 94.646% * 72.0284% (0.95 7.87 32.93) = 97.877% kept HN ASP- 75 - QD2 LEU 7 4.76 +/- 0.35 5.334% * 27.7187% (1.00 2.86 2.00) = 2.123% kept HE21 GLN 56 - QD2 LEU 7 12.86 +/- 1.13 0.017% * 0.1868% (0.97 0.02 0.02) = 0.000% HD21 ASN 88 - QD2 LEU 7 17.55 +/- 2.22 0.003% * 0.0660% (0.34 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1235 (8.12, 0.79, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.52, residual support = 49.4: HN GLU- 8 - QD2 LEU 7 3.91 +/- 0.22 97.160% * 98.7055% (1.00 5.52 49.36) = 99.995% kept HN GLY 25 - QD2 LEU 7 8.85 +/- 0.63 0.901% * 0.3108% (0.87 0.02 0.02) = 0.003% HN LEU 71 - QD2 LEU 7 7.93 +/- 0.55 1.632% * 0.0893% (0.25 0.02 0.02) = 0.002% HN TYR 100 - QD2 LEU 7 22.46 +/- 5.69 0.198% * 0.1744% (0.49 0.02 0.02) = 0.000% HN THR 2 - QD2 LEU 7 12.67 +/- 1.06 0.103% * 0.2602% (0.73 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 7 32.50 +/- 8.83 0.006% * 0.1606% (0.45 0.02 0.02) = 0.000% HN LYS+ 119 - QD2 LEU 7 59.83 +/-11.84 0.000% * 0.2993% (0.84 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.17 A, kept. Peak 1236 (9.24, 0.79, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.795, support = 8.03, residual support = 36.6: HN GLY 76 - QD2 LEU 7 3.38 +/- 0.57 60.064% * 44.5750% (0.76 7.58 24.21) = 56.286% kept HN ASP- 6 - QD2 LEU 7 3.74 +/- 0.77 37.613% * 55.2741% (0.84 8.60 52.57) = 43.707% kept HN HIS 80 - QD2 LEU 7 6.72 +/- 0.68 2.323% * 0.1508% (0.98 0.02 0.02) = 0.007% Distance limit 3.62 A violated in 0 structures by 0.03 A, kept. Peak 1237 (8.92, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 8.02, residual support = 190.9: HN LEU 7 - QD2 LEU 7 3.59 +/- 0.44 99.965% * 99.8030% (0.97 8.02 190.86) = 100.000% kept HN VAL 43 - QD2 LEU 7 14.52 +/- 0.97 0.035% * 0.1970% (0.76 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1238 (8.92, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 7.31, residual support = 190.9: HN LEU 7 - QD1 LEU 7 2.99 +/- 0.77 94.572% * 99.7094% (0.97 7.31 190.86) = 99.998% kept HN LEU 7 - QD1 LEU 68 5.47 +/- 0.62 5.354% * 0.0416% (0.15 0.02 0.02) = 0.002% HN VAL 43 - QD1 LEU 7 12.71 +/- 0.94 0.043% * 0.2161% (0.76 0.02 0.02) = 0.000% HN VAL 43 - QD1 LEU 68 12.82 +/- 1.02 0.031% * 0.0329% (0.12 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1240 (6.92, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.811, support = 7.13, residual support = 50.0: QD TYR 22 - QD1 LEU 7 3.30 +/- 0.69 59.610% * 94.0825% (0.84 7.29 51.58) = 96.641% kept QD TYR 22 - QD1 LEU 68 3.59 +/- 0.41 36.918% * 5.2644% (0.13 2.67 5.84) = 3.349% kept QD TYR 77 - QD1 LEU 7 5.74 +/- 0.48 2.673% * 0.2124% (0.69 0.02 32.93) = 0.010% QD TYR 77 - QD1 LEU 68 7.25 +/- 0.59 0.571% * 0.0324% (0.10 0.02 0.02) = 0.000% HN GLY 59 - QD1 LEU 7 9.39 +/- 1.22 0.162% * 0.0688% (0.22 0.02 0.02) = 0.000% HD22 ASN 88 - QD1 LEU 7 16.91 +/- 2.46 0.004% * 0.2855% (0.92 0.02 0.02) = 0.000% HN GLY 59 - QD1 LEU 68 10.73 +/- 1.36 0.060% * 0.0105% (0.03 0.02 0.02) = 0.000% HD22 ASN 88 - QD1 LEU 68 17.85 +/- 1.89 0.002% * 0.0435% (0.14 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.05 A, kept. Peak 1241 (6.71, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 5.31, residual support = 58.2: T QD TYR 5 - QD1 LEU 7 3.40 +/- 0.32 38.373% * 86.6984% (1.00 10.00 5.09 58.28) = 80.370% kept T QD TYR 5 - QD1 LEU 68 3.03 +/- 0.53 61.488% * 13.2149% (0.15 10.00 6.20 57.86) = 19.630% kept QD PHE 51 - QD1 LEU 7 9.05 +/- 0.84 0.111% * 0.0752% (0.87 1.00 0.02 0.02) = 0.000% QD PHE 51 - QD1 LEU 68 11.10 +/- 0.88 0.028% * 0.0115% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1242 (6.47, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.204, support = 3.01, residual support = 58.1: T QE TYR 5 - QD1 LEU 7 5.37 +/- 0.29 26.606% * 85.8541% (0.28 10.00 1.85 58.28) = 68.751% kept T QE TYR 5 - QD1 LEU 68 4.44 +/- 0.41 73.394% * 14.1459% (0.04 10.00 5.55 57.86) = 31.249% kept Distance limit 4.43 A violated in 0 structures by 0.02 A, kept. Peak 1243 (8.12, 0.87, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.815, support = 5.94, residual support = 43.3: HN GLU- 8 - QD1 LEU 7 4.61 +/- 0.14 35.022% * 84.0345% (0.99 5.63 49.36) = 79.443% kept HN GLY 25 - QD1 LEU 68 4.32 +/- 0.47 51.625% * 14.7315% (0.14 7.16 19.75) = 20.529% kept HN GLY 25 - QD1 LEU 7 7.18 +/- 0.46 2.511% * 0.2700% (0.90 0.02 0.02) = 0.018% HN LEU 71 - QD1 LEU 7 7.43 +/- 0.52 2.187% * 0.0670% (0.22 0.02 0.02) = 0.004% HN GLU- 8 - QD1 LEU 68 7.38 +/- 0.70 2.618% * 0.0455% (0.15 0.02 0.02) = 0.003% HN LEU 71 - QD1 LEU 68 6.29 +/- 0.20 5.379% * 0.0102% (0.03 0.02 41.96) = 0.001% HN THR 2 - QD1 LEU 7 11.83 +/- 1.02 0.142% * 0.2068% (0.69 0.02 0.02) = 0.001% HN TYR 100 - QD1 LEU 7 21.33 +/- 4.94 0.100% * 0.1584% (0.53 0.02 0.02) = 0.000% HN THR 2 - QD1 LEU 68 10.16 +/- 1.21 0.390% * 0.0315% (0.10 0.02 0.02) = 0.000% HN TYR 100 - QD1 LEU 68 20.79 +/- 4.99 0.020% * 0.0241% (0.08 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 7 31.43 +/- 7.66 0.004% * 0.1238% (0.41 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 68 30.86 +/- 7.16 0.003% * 0.0189% (0.06 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 7 58.81 +/-11.13 0.000% * 0.2411% (0.80 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 68 58.45 +/-10.46 0.000% * 0.0367% (0.12 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1244 (7.67, 0.87, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.134, support = 2.72, residual support = 15.8: HN GLY 72 - QD1 LEU 68 6.82 +/- 0.32 11.067% * 56.0036% (0.13 2.92 12.45) = 43.660% kept HN VAL 73 - QD1 LEU 68 5.67 +/- 0.35 34.872% * 16.1845% (0.03 3.56 26.06) = 39.758% kept HN VAL 73 - QD1 LEU 7 5.54 +/- 0.51 39.469% * 2.3180% (0.20 0.08 0.02) = 6.445% kept HN GLY 72 - QD1 LEU 7 7.28 +/- 0.57 7.486% * 10.9028% (0.84 0.09 0.02) = 5.750% kept HN LYS+ 33 - QD1 LEU 68 8.19 +/- 1.08 4.742% * 11.6816% (0.15 0.53 0.02) = 3.902% kept HN LYS+ 33 - QD1 LEU 7 9.21 +/- 1.07 2.364% * 2.9096% (0.97 0.02 0.02) = 0.485% Distance limit 4.81 A violated in 0 structures by 0.04 A, kept. Peak 1245 (5.53, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 5.3, residual support = 116.8: O T HA ILE 9 - HG12 ILE 9 3.67 +/- 0.21 100.000% *100.0000% (0.70 10.0 10.00 5.30 116.83) = 100.000% kept Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.86, 0.84, 59.34 ppm): 10 chemical-shift based assignments, quality = 0.248, support = 6.74, residual support = 262.1: O T HA ILE 79 - QG2 ILE 79 2.60 +/- 0.17 87.811% * 71.9968% (0.24 10.0 10.00 6.84 267.50) = 97.359% kept HA THR 10 - QG2 ILE 9 4.24 +/- 0.61 6.758% * 24.9389% (0.49 1.0 1.00 3.41 62.77) = 2.595% kept T HA ILE 79 - QG2 ILE 9 7.45 +/- 1.72 1.185% * 2.3197% (0.78 1.0 10.00 0.02 0.02) = 0.042% HA THR 10 - QG2 ILE 79 5.24 +/- 1.17 3.854% * 0.0455% (0.15 1.0 1.00 0.02 0.12) = 0.003% HA ASP- 83 - QG2 ILE 9 8.45 +/- 0.87 0.130% * 0.2320% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 9 8.56 +/- 1.15 0.178% * 0.0453% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - QG2 ILE 79 9.31 +/- 0.27 0.045% * 0.0720% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 79 9.86 +/- 0.78 0.033% * 0.0141% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 79 13.54 +/- 1.03 0.005% * 0.0796% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 9 17.66 +/- 2.24 0.001% * 0.2564% (0.86 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1247 (5.21, 0.84, 59.34 ppm): 4 chemical-shift based assignments, quality = 0.147, support = 2.18, residual support = 11.9: T HA ALA 81 - QG2 ILE 79 4.28 +/- 0.15 47.929% * 23.1275% (0.07 10.00 1.81 18.47) = 44.949% kept T HA ALA 81 - QG2 ILE 9 6.06 +/- 1.37 13.110% * 59.1633% (0.22 10.00 1.44 4.43) = 31.452% kept HA LEU 50 - QG2 ILE 79 4.46 +/- 0.54 38.198% * 15.1848% (0.21 1.00 3.88 9.28) = 23.520% kept T HA LEU 50 - QG2 ILE 9 9.50 +/- 1.81 0.763% * 2.5245% (0.66 10.00 0.02 0.02) = 0.078% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1248 (2.56, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 3.46, residual support = 38.0: T QG MET 18 - HB ILE 9 4.62 +/- 1.29 95.231% * 98.8383% (0.41 10.00 3.46 37.98) = 99.975% kept T QG MET 18 - HB ILE 79 10.07 +/- 0.80 3.858% * 0.5690% (0.23 10.00 0.02 0.02) = 0.023% HB3 ASP- 44 - HB ILE 9 14.32 +/- 1.25 0.627% * 0.2161% (0.89 1.00 0.02 0.02) = 0.001% HB3 ASP- 44 - HB ILE 79 15.66 +/- 0.81 0.134% * 0.1244% (0.51 1.00 0.02 0.02) = 0.000% HB2 ASP- 90 - HB ILE 9 19.27 +/- 3.91 0.100% * 0.1601% (0.66 1.00 0.02 0.02) = 0.000% HB2 ASP- 90 - HB ILE 79 20.32 +/- 2.48 0.050% * 0.0922% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 5 structures by 0.63 A, kept. Peak 1249 (5.01, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.853, support = 0.02, residual support = 0.02: HA PHE 16 - HB ILE 9 8.94 +/- 1.11 83.772% * 63.4651% (0.89 0.02 0.02) = 89.967% kept HA PHE 16 - HB ILE 79 12.82 +/- 1.43 16.228% * 36.5349% (0.51 0.02 0.02) = 10.033% kept Distance limit 4.44 A violated in 20 structures by 4.15 A, eliminated. Peak unassigned. Peak 1250 (5.54, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.9, support = 6.13, residual support = 116.8: O T HA ILE 9 - HB ILE 9 2.91 +/- 0.14 93.855% * 99.4276% (0.90 10.0 10.00 6.13 116.83) = 99.962% kept T HA ILE 9 - HB ILE 79 4.98 +/- 0.82 6.145% * 0.5724% (0.52 1.0 10.00 0.02 0.02) = 0.038% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1251 (5.53, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 5.4, residual support = 116.8: O T HA ILE 9 - HG13 ILE 9 3.11 +/- 0.55 96.621% * 99.2880% (0.70 10.0 10.00 5.40 116.83) = 99.987% kept T HA ILE 9 - HG12 ILE 79 7.01 +/- 0.73 1.959% * 0.4414% (0.31 1.0 10.00 0.02 0.02) = 0.009% T HA ILE 9 - HG2 ARG+ 78 8.56 +/- 1.54 1.420% * 0.2706% (0.19 1.0 10.00 0.02 0.02) = 0.004% Distance limit 4.07 A violated in 0 structures by 0.02 A, kept. Peak 1252 (9.16, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.122, support = 5.28, residual support = 116.8: O HN ILE 9 - HA ILE 9 2.91 +/- 0.01 96.618% * 99.8559% (0.12 10.0 5.28 116.83) = 99.995% kept HN ILE 79 - HA ILE 9 5.76 +/- 0.97 3.382% * 0.1441% (0.18 1.0 0.02 0.02) = 0.005% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1253 (9.46, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.784, support = 6.05, residual support = 62.8: O HN THR 10 - HA ILE 9 2.32 +/- 0.11 99.996% * 99.9689% (0.78 10.0 6.05 62.77) = 100.000% kept HN LYS+ 58 - HA ILE 9 12.99 +/- 1.26 0.004% * 0.0311% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1254 (8.86, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 5.11, residual support = 38.0: HN MET 18 - HB ILE 9 3.16 +/- 1.37 93.774% * 98.9450% (0.81 5.11 37.98) = 99.985% kept HN MET 18 - HB ILE 79 7.90 +/- 0.92 4.944% * 0.2230% (0.47 0.02 0.02) = 0.012% HN TYR 5 - HB ILE 79 9.02 +/- 0.48 0.604% * 0.2486% (0.52 0.02 0.02) = 0.002% HN TYR 5 - HB ILE 9 12.53 +/- 0.70 0.156% * 0.4319% (0.91 0.02 0.02) = 0.001% HN THR 62 - HB ILE 9 15.92 +/- 3.03 0.231% * 0.0962% (0.20 0.02 0.02) = 0.000% HN THR 62 - HB ILE 79 11.83 +/- 1.78 0.291% * 0.0554% (0.12 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 1 structures by 0.18 A, kept. Peak 1255 (9.16, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 4.98, residual support = 116.8: O HN ILE 9 - HB ILE 9 2.54 +/- 0.52 96.826% * 99.9425% (0.31 10.0 4.98 116.83) = 99.998% kept HN ILE 9 - HB ILE 79 5.82 +/- 0.75 3.174% * 0.0575% (0.18 1.0 0.02 0.02) = 0.002% Distance limit 3.28 A violated in 0 structures by 0.05 A, kept. Peak 1257 (8.68, 0.84, 59.34 ppm): 6 chemical-shift based assignments, quality = 0.316, support = 4.57, residual support = 11.7: HN ALA 81 - QG2 ILE 79 4.09 +/- 0.30 67.076% * 33.3424% (0.15 5.63 18.47) = 51.605% kept HN ALA 81 - QG2 ILE 9 4.95 +/- 1.28 31.960% * 65.6190% (0.49 3.44 4.43) = 48.391% kept HN VAL 84 - QG2 ILE 9 9.91 +/- 0.84 0.309% * 0.2298% (0.30 0.02 0.02) = 0.002% HN SER 67 - QG2 ILE 79 10.38 +/- 0.89 0.261% * 0.1747% (0.22 0.02 0.02) = 0.001% HN SER 67 - QG2 ILE 9 14.54 +/- 2.07 0.045% * 0.5628% (0.72 0.02 0.02) = 0.001% HN VAL 84 - QG2 ILE 79 9.96 +/- 0.31 0.348% * 0.0713% (0.09 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.07 A, kept. Peak 1258 (9.17, 0.84, 59.34 ppm): 2 chemical-shift based assignments, quality = 0.114, support = 8.1, residual support = 263.7: HN ILE 79 - QG2 ILE 79 3.57 +/- 0.25 90.137% * 88.3746% (0.11 8.22 267.50) = 98.581% kept HN ILE 79 - QG2 ILE 9 6.76 +/- 1.50 9.863% * 11.6254% (0.36 0.34 0.02) = 1.419% kept Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 1259 (9.46, 0.84, 59.34 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 4.81, residual support = 62.7: HN THR 10 - QG2 ILE 9 2.54 +/- 0.62 91.231% * 98.8715% (0.86 4.81 62.77) = 99.911% kept HN THR 10 - QG2 ILE 79 4.58 +/- 0.60 8.331% * 0.9607% (0.27 0.15 0.12) = 0.089% HN LYS+ 58 - QG2 ILE 79 7.35 +/- 0.50 0.394% * 0.0397% (0.08 0.02 0.02) = 0.000% HN LYS+ 58 - QG2 ILE 9 12.63 +/- 1.76 0.044% * 0.1280% (0.27 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 1260 (9.17, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.303, support = 0.02, residual support = 0.02: HN ILE 79 - HG12 ILE 9 8.07 +/- 1.34 100.000% *100.0000% (0.30 0.02 0.02) = 100.000% kept Distance limit 3.94 A violated in 20 structures by 4.14 A, eliminated. Peak unassigned. Peak 1262 (9.17, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.125, support = 7.56, residual support = 230.7: HN ILE 79 - HG12 ILE 79 3.76 +/- 0.33 68.007% * 61.9880% (0.13 7.81 267.50) = 81.081% kept HN ILE 79 - HG2 ARG+ 78 4.49 +/- 0.61 30.422% * 32.0234% (0.08 6.58 73.71) = 18.738% kept HN ILE 79 - HG13 ILE 9 7.84 +/- 1.09 1.572% * 5.9886% (0.30 0.34 0.02) = 0.181% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 1263 (9.46, 1.44, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.616, support = 5.79, residual support = 62.8: HN THR 10 - HG13 ILE 9 4.36 +/- 0.69 86.135% * 99.6572% (0.62 5.79 62.77) = 99.988% kept HN THR 10 - HG12 ILE 79 8.19 +/- 0.74 2.982% * 0.1531% (0.27 0.02 0.12) = 0.005% HN THR 10 - HG2 ARG+ 78 9.55 +/- 1.78 4.262% * 0.0939% (0.17 0.02 0.02) = 0.005% HN LYS+ 58 - HG12 ILE 79 7.91 +/- 0.97 3.770% * 0.0248% (0.04 0.02 0.02) = 0.001% HN LYS+ 58 - HG2 ARG+ 78 9.06 +/- 1.29 2.775% * 0.0152% (0.03 0.02 0.02) = 0.000% HN LYS+ 58 - HG13 ILE 9 15.47 +/- 1.36 0.076% * 0.0558% (0.10 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 1 structures by 0.16 A, kept. Peak 1264 (6.50, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.66, residual support = 7.9: QE TYR 22 - QD1 ILE 9 2.52 +/- 0.61 100.000% *100.0000% (0.98 3.66 7.90) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.02 A, kept. Peak 1265 (6.93, 0.85, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.25, residual support = 7.9: QD TYR 22 - QD1 ILE 9 3.33 +/- 0.62 99.598% * 97.5015% (1.00 1.25 7.90) = 99.994% kept QD TYR 77 - QD1 ILE 9 9.40 +/- 0.92 0.303% * 1.4838% (0.95 0.02 0.02) = 0.005% HD22 ASN 88 - QD1 ILE 9 14.36 +/- 3.32 0.099% * 1.0147% (0.65 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.04 A, kept. Peak 1266 (9.17, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HN ILE 79 - QD1 ILE 9 5.12 +/- 1.00 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.76 A violated in 15 structures by 1.44 A, eliminated. Peak unassigned. Peak 1267 (9.46, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.25, residual support = 62.8: HN THR 10 - QD1 ILE 9 3.98 +/- 0.39 99.803% * 99.9383% (0.84 5.25 62.77) = 100.000% kept HN LYS+ 58 - QD1 ILE 9 11.89 +/- 1.06 0.197% * 0.0617% (0.14 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.10 A, kept. Peak 1268 (8.91, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 0.516, residual support = 0.913: HN LEU 7 - QD1 ILE 9 4.43 +/- 0.53 98.316% * 94.7093% (0.69 0.52 0.91) = 99.904% kept HN VAL 43 - QD1 ILE 9 9.34 +/- 0.66 1.684% * 5.2907% (0.99 0.02 0.02) = 0.096% Distance limit 4.84 A violated in 1 structures by 0.06 A, kept. Peak 1269 (8.74, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.02, residual support = 26.0: HN LYS+ 20 - QD1 ILE 9 2.65 +/- 0.68 99.551% * 99.4999% (0.98 4.02 26.00) = 99.998% kept HN LYS+ 32 - QD1 ILE 9 7.54 +/- 0.50 0.449% * 0.5001% (0.99 0.02 0.02) = 0.002% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1270 (6.50, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 1.5, residual support = 7.9: QE TYR 22 - HG12 ILE 9 3.78 +/- 0.82 100.000% *100.0000% (0.72 1.50 7.90) = 100.000% kept Distance limit 4.71 A violated in 0 structures by 0.01 A, kept. Peak 1271 (6.50, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 1.5, residual support = 7.9: QE TYR 22 - HG13 ILE 9 3.49 +/- 0.78 96.730% * 99.0529% (0.72 1.50 7.90) = 99.980% kept QE TYR 22 - HG12 ILE 79 7.89 +/- 1.02 3.151% * 0.5872% (0.32 0.02 0.02) = 0.019% QE TYR 22 - HG2 ARG+ 78 11.40 +/- 1.04 0.119% * 0.3599% (0.20 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.07 A, kept. Peak 1272 (4.57, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.0946, support = 3.96, residual support = 50.4: O T HB THR 10 - QG2 THR 10 2.16 +/- 0.01 99.999% * 99.2768% (0.09 10.0 10.00 3.96 50.36) = 100.000% kept T HA TYR 100 - QG2 THR 10 19.31 +/- 4.23 0.001% * 0.5086% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 105 - QG2 THR 10 27.88 +/- 6.60 0.000% * 0.1073% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 112 - QG2 THR 10 41.94 +/- 9.73 0.000% * 0.1073% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1273 (4.83, 1.02, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.134, support = 3.96, residual support = 50.2: O T HA THR 10 - QG2 THR 10 2.70 +/- 0.34 95.919% * 76.4375% (0.13 10.0 10.00 3.96 50.36) = 98.940% kept HA ASN 12 - QG2 THR 10 5.45 +/- 0.62 3.389% * 23.1361% (0.19 1.0 1.00 4.17 38.97) = 1.058% kept T HA ILE 79 - QG2 THR 10 7.84 +/- 1.11 0.408% * 0.3796% (0.07 1.0 10.00 0.02 0.12) = 0.002% HA GLN 49 - QG2 THR 10 8.40 +/- 1.35 0.280% * 0.0248% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - QG2 THR 10 17.24 +/- 2.29 0.005% * 0.0220% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1274 (4.84, 4.55, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 50.4: O T HA THR 10 - HB THR 10 2.92 +/- 0.21 98.596% * 99.7604% (0.99 10.0 10.00 3.00 50.36) = 99.999% kept HA ASP- 83 - HB THR 10 7.91 +/- 1.58 1.028% * 0.0251% (0.25 1.0 1.00 0.02 3.46) = 0.000% HA ASN 12 - HB THR 10 8.36 +/- 0.45 0.187% * 0.0806% (0.80 1.0 1.00 0.02 38.97) = 0.000% HA ILE 79 - HB THR 10 9.18 +/- 1.55 0.186% * 0.0769% (0.76 1.0 1.00 0.02 0.12) = 0.000% HA ASP- 54 - HB THR 10 20.68 +/- 3.36 0.002% * 0.0570% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.12, 1.02, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.172, support = 0.02, residual support = 0.02: T HA VAL 73 - QG2 THR 10 12.47 +/- 1.12 16.602% * 96.3123% (0.19 10.00 0.02 0.02) = 83.869% kept HB2 PHE 16 - QG2 THR 10 8.97 +/- 1.52 83.398% * 3.6877% (0.07 1.00 0.02 0.02) = 16.131% kept Distance limit 3.78 A violated in 20 structures by 4.78 A, eliminated. Peak unassigned. Peak 1276 (0.89, 4.50, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.502, support = 4.23, residual support = 41.9: QG2 THR 10 - HB THR 11 4.98 +/- 0.37 53.066% * 57.5407% (0.61 1.00 6.00 61.58) = 65.842% kept T QG1 VAL 39 - HB THR 11 5.39 +/- 2.03 39.942% * 39.2502% (0.30 10.00 0.84 4.14) = 33.805% kept QG2 VAL 38 - HB THR 11 7.49 +/- 2.31 6.046% * 2.6994% (0.72 1.00 0.24 0.02) = 0.352% QD1 LEU 7 - HB THR 11 11.85 +/- 0.97 0.343% * 0.0858% (0.27 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HB THR 11 12.68 +/- 1.19 0.236% * 0.0939% (0.30 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB THR 11 13.14 +/- 1.92 0.277% * 0.0452% (0.14 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB THR 11 17.52 +/- 3.98 0.089% * 0.0939% (0.30 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB THR 11 45.07 +/-11.61 0.001% * 0.1909% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 12 structures by 0.74 A, kept. Peak 1277 (0.90, 1.10, 62.58 ppm): 8 chemical-shift based assignments, quality = 0.788, support = 4.91, residual support = 40.5: QG2 THR 10 - QG2 THR 11 4.04 +/- 0.40 37.700% * 63.0624% (0.85 1.00 5.99 61.58) = 63.628% kept QG1 VAL 39 - QG2 THR 11 3.85 +/- 1.59 46.901% * 25.9148% (0.65 1.00 3.25 4.14) = 32.528% kept QG2 VAL 38 - QG2 THR 11 4.98 +/- 1.78 14.305% * 10.0175% (0.90 1.00 0.91 0.02) = 3.835% kept T QD1 LEU 7 - QG2 THR 11 8.77 +/- 1.01 0.555% * 0.4880% (0.20 10.00 0.02 0.02) = 0.007% QG1 VAL 73 - QG2 THR 11 9.93 +/- 1.09 0.261% * 0.1595% (0.65 1.00 0.02 0.02) = 0.001% QG1 VAL 97 - QG2 THR 11 14.56 +/- 3.38 0.176% * 0.1595% (0.65 1.00 0.02 0.02) = 0.001% QD1 LEU 37 - QG2 THR 11 10.00 +/- 1.56 0.103% * 0.0488% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 11 37.74 +/- 9.46 0.000% * 0.1496% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 9 structures by 0.64 A, kept. Peak 1278 (3.86, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.79, support = 1.11, residual support = 3.19: HA VAL 39 - QG2 THR 11 5.62 +/- 2.04 34.863% * 74.8082% (0.84 1.00 1.34 4.14) = 77.014% kept HD2 PRO 17 - QG2 THR 11 5.59 +/- 2.20 58.372% * 13.1826% (0.65 1.00 0.31 0.02) = 22.723% kept HB THR 41 - QG2 THR 11 8.33 +/- 2.37 5.623% * 1.1947% (0.90 1.00 0.02 0.02) = 0.198% T HA LEU 68 - QG2 THR 11 13.87 +/- 1.00 0.251% * 5.9723% (0.45 10.00 0.02 0.02) = 0.044% QB SER 95 - QG2 THR 11 14.10 +/- 1.90 0.241% * 1.1947% (0.90 1.00 0.02 0.02) = 0.009% HB3 SER 45 - QG2 THR 11 11.59 +/- 1.15 0.336% * 0.5972% (0.45 1.00 0.02 0.02) = 0.006% QB SER 103 - QG2 THR 11 21.50 +/- 6.09 0.159% * 0.7542% (0.57 1.00 0.02 0.02) = 0.004% HA1 GLY 64 - QG2 THR 11 15.57 +/- 1.23 0.082% * 0.5000% (0.38 1.00 0.02 0.02) = 0.001% HB3 SER 67 - QG2 THR 11 17.63 +/- 0.92 0.043% * 0.7542% (0.57 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - QG2 THR 11 33.59 +/- 9.68 0.027% * 0.8618% (0.65 1.00 0.02 0.02) = 0.001% QB SER 113 - QG2 THR 11 39.02 +/- 9.67 0.003% * 0.1803% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 2 structures by 0.56 A, kept. Peak 1279 (4.50, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.897, support = 3.84, residual support = 39.2: O T HB THR 11 - QG2 THR 11 2.15 +/- 0.01 99.461% * 96.8469% (0.90 10.0 10.00 3.84 39.16) = 99.997% kept T HA THR 14 - QG2 THR 11 5.97 +/- 0.45 0.254% * 1.0215% (0.95 1.0 10.00 0.02 15.72) = 0.003% T HA THR 41 - QG2 THR 11 10.03 +/- 1.78 0.029% * 0.5256% (0.49 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 93 - QG2 THR 11 14.28 +/- 2.95 0.008% * 1.0585% (0.98 1.0 10.00 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 11 6.65 +/- 0.80 0.211% * 0.0368% (0.34 1.0 1.00 0.02 9.65) = 0.000% T HA LYS+ 20 - QG2 THR 11 9.52 +/- 0.81 0.016% * 0.1891% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 11 14.18 +/- 3.32 0.013% * 0.0865% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 11 16.90 +/- 3.32 0.002% * 0.1080% (1.00 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 11 14.69 +/- 2.07 0.002% * 0.0699% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - QG2 THR 11 11.53 +/- 1.04 0.005% * 0.0167% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 11 15.32 +/- 0.82 0.001% * 0.0405% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1280 (4.79, 1.10, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HA GLN 49 - QG2 THR 11 9.74 +/- 1.49 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.65 A violated in 20 structures by 6.10 A, eliminated. Peak unassigned. Peak 1281 (2.02, 1.10, 62.58 ppm): 14 chemical-shift based assignments, quality = 0.839, support = 2.06, residual support = 5.71: T QB MET 18 - QG2 THR 11 4.75 +/- 1.02 43.630% * 61.3445% (0.92 10.00 2.37 7.07) = 76.443% kept T HB ILE 9 - QG2 THR 11 4.87 +/- 0.72 36.603% * 18.9969% (0.49 10.00 1.17 1.54) = 19.860% kept T HB ILE 79 - QG2 THR 11 7.53 +/- 1.48 6.720% * 19.1882% (0.99 10.00 0.58 0.02) = 3.683% kept HG3 MET 46 - QG2 THR 11 7.21 +/- 1.25 4.665% * 0.0483% (0.73 1.00 0.02 0.02) = 0.006% HG3 GLN 49 - QG2 THR 11 9.03 +/- 2.16 6.288% * 0.0350% (0.53 1.00 0.02 0.02) = 0.006% QG MET 96 - QG2 THR 11 15.13 +/- 3.71 0.405% * 0.0483% (0.73 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - QG2 THR 11 9.31 +/- 1.22 0.891% * 0.0166% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 THR 11 10.63 +/- 1.43 0.314% * 0.0430% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 THR 11 12.67 +/- 1.97 0.191% * 0.0596% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 THR 11 16.77 +/- 4.53 0.095% * 0.0659% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG2 THR 11 17.09 +/- 3.89 0.100% * 0.0532% (0.80 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 THR 11 20.40 +/- 5.74 0.034% * 0.0249% (0.38 1.00 0.02 0.02) = 0.000% HB3 MET 26 - QG2 THR 11 13.76 +/- 0.88 0.063% * 0.0116% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 11 45.45 +/-10.90 0.000% * 0.0641% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 7 structures by 0.68 A, kept. Peak 1282 (8.35, 1.02, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.193, support = 8.09, residual support = 60.9: HN THR 11 - QG2 THR 10 2.13 +/- 0.61 94.031% * 82.0796% (0.19 8.15 61.58) = 98.772% kept HN ASP- 83 - QG2 THR 10 4.09 +/- 1.04 5.660% * 16.9542% (0.10 3.20 3.46) = 1.228% kept HN ASN 88 - QG2 THR 10 8.59 +/- 1.70 0.103% * 0.1747% (0.17 0.02 0.02) = 0.000% HN LEU 50 - QG2 THR 10 9.66 +/- 1.37 0.189% * 0.0311% (0.03 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 20.00 +/- 4.75 0.008% * 0.1060% (0.10 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 19.13 +/- 0.95 0.001% * 0.1540% (0.15 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 10 14.52 +/- 1.85 0.006% * 0.0273% (0.03 0.02 0.02) = 0.000% HN VAL 4 - QG2 THR 10 17.86 +/- 0.70 0.002% * 0.0622% (0.06 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 10 25.03 +/- 6.13 0.000% * 0.1303% (0.13 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 10 27.28 +/- 6.45 0.000% * 0.1747% (0.17 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 41.38 +/- 9.53 0.000% * 0.1060% (0.10 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1283 (9.46, 1.02, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 6.52, residual support = 50.4: HN THR 10 - QG2 THR 10 3.38 +/- 0.61 99.925% * 99.8953% (0.19 6.52 50.36) = 100.000% kept HN LYS+ 58 - QG2 THR 10 11.79 +/- 1.54 0.075% * 0.1047% (0.07 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1284 (7.35, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.191, support = 4.81, residual support = 37.3: HD22 ASN 12 - QG2 THR 10 4.86 +/- 1.11 66.202% * 74.1748% (0.19 4.99 38.97) = 95.640% kept HN VAL 38 - QG2 THR 10 7.66 +/- 1.40 6.732% * 14.3252% (0.15 1.25 0.02) = 1.878% kept QE PHE 16 - QG2 THR 10 8.09 +/- 1.51 8.704% * 8.6715% (0.19 0.59 0.02) = 1.470% kept HN THR 41 - QG2 THR 10 6.95 +/- 1.84 18.362% * 2.8285% (0.09 0.42 0.02) = 1.012% kept Distance limit 4.29 A violated in 1 structures by 0.22 A, kept. Peak 1285 (8.35, 5.12, 59.66 ppm): 11 chemical-shift based assignments, quality = 0.925, support = 5.66, residual support = 39.2: O HN THR 11 - HA THR 11 2.88 +/- 0.03 91.589% * 99.4706% (0.92 10.0 5.66 39.16) = 99.995% kept HN ASP- 83 - HA THR 11 5.51 +/- 1.26 8.346% * 0.0523% (0.49 1.0 0.02 0.02) = 0.005% HN ASN 88 - HA THR 11 11.35 +/- 2.35 0.044% * 0.0863% (0.80 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 11 24.15 +/- 6.93 0.006% * 0.0523% (0.49 1.0 0.02 0.02) = 0.000% HN LEU 50 - HA THR 11 12.91 +/- 0.65 0.012% * 0.0153% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 11 29.71 +/- 8.57 0.001% * 0.0643% (0.60 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 11 32.32 +/- 9.01 0.000% * 0.0863% (0.80 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA THR 11 17.95 +/- 1.28 0.002% * 0.0135% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 11 23.82 +/- 0.83 0.000% * 0.0760% (0.71 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA THR 11 22.16 +/- 0.50 0.000% * 0.0307% (0.29 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 11 48.92 +/-12.44 0.000% * 0.0523% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1286 (8.49, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 5.61, residual support = 51.4: O HN ASN 12 - HA THR 11 2.35 +/- 0.19 99.970% * 99.7804% (0.89 10.0 5.61 51.35) = 100.000% kept HN GLU- 89 - HA THR 11 12.80 +/- 3.99 0.028% * 0.0140% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 60 - HA THR 11 15.27 +/- 0.82 0.001% * 0.1025% (0.92 1.0 0.02 0.02) = 0.000% HN LEU 68 - HA THR 11 18.38 +/- 1.15 0.000% * 0.1032% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1287 (8.67, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.383, support = 0.02, residual support = 13.7: HN ALA 81 - HA THR 11 4.99 +/- 0.73 91.286% * 23.3599% (0.38 0.02 15.00) = 91.459% kept HN VAL 84 - HA THR 11 9.25 +/- 1.35 6.316% * 27.6579% (0.45 0.02 0.02) = 7.492% kept HN THR 85 - HA THR 11 10.70 +/- 1.60 2.378% * 9.9512% (0.16 0.02 0.02) = 1.015% kept HN SER 67 - HA THR 11 21.14 +/- 1.26 0.021% * 39.0310% (0.64 0.02 0.02) = 0.035% Distance limit 3.45 A violated in 16 structures by 1.43 A, eliminated. Peak unassigned. Peak 1288 (8.50, 4.50, 30.87 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 6.26, residual support = 51.4: HN ASN 12 - HB THR 11 3.06 +/- 0.58 99.986% * 99.4347% (0.72 6.26 51.35) = 100.000% kept HN GLU- 60 - HB THR 11 15.31 +/- 1.46 0.009% * 0.2780% (0.63 0.02 0.02) = 0.000% HN LEU 68 - HB THR 11 18.86 +/- 1.06 0.004% * 0.2874% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 1 structures by 0.11 A, kept. Peak 1289 (7.32, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.973, support = 5.4, residual support = 15.5: HN THR 14 - QG2 THR 11 4.36 +/- 0.44 86.657% * 88.9115% (0.98 5.45 15.72) = 98.754% kept HN VAL 38 - QG2 THR 11 7.93 +/- 1.99 8.861% * 10.8467% (0.41 1.58 0.02) = 1.232% kept HN THR 41 - QG2 THR 11 8.49 +/- 1.93 4.482% * 0.2418% (0.73 0.02 0.02) = 0.014% Distance limit 3.82 A violated in 2 structures by 0.49 A, kept. Peak 1290 (5.63, 1.10, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.69, residual support = 10.1: HA HIS 80 - QG2 THR 11 4.66 +/- 1.84 100.000% *100.0000% (0.98 2.69 10.06) = 100.000% kept Distance limit 4.68 A violated in 8 structures by 0.79 A, kept. Peak 1291 (8.35, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.48, residual support = 39.2: HN THR 11 - QG2 THR 11 3.28 +/- 0.41 97.192% * 98.0956% (1.00 5.48 39.16) = 99.995% kept HN ASP- 83 - QG2 THR 11 6.57 +/- 0.98 2.427% * 0.1882% (0.53 0.02 0.02) = 0.005% HN ASN 88 - QG2 THR 11 11.32 +/- 1.88 0.125% * 0.3104% (0.87 0.02 0.02) = 0.000% HN LEU 50 - QG2 THR 11 10.50 +/- 1.70 0.188% * 0.0552% (0.15 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 11 20.68 +/- 6.06 0.027% * 0.1882% (0.53 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 11 14.32 +/- 1.86 0.025% * 0.0484% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 11 18.73 +/- 1.07 0.003% * 0.2734% (0.76 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 11 25.17 +/- 7.30 0.004% * 0.2315% (0.65 0.02 0.02) = 0.000% HN VAL 4 - QG2 THR 11 17.26 +/- 1.01 0.006% * 0.1104% (0.31 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 11 27.26 +/- 7.68 0.002% * 0.3104% (0.87 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 11 40.96 +/-10.66 0.000% * 0.1882% (0.53 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.06 A, kept. Peak 1292 (8.50, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 6.3, residual support = 51.3: HN ASN 12 - QG2 THR 11 3.71 +/- 0.22 99.889% * 99.4384% (0.99 6.30 51.35) = 100.000% kept HN GLU- 60 - QG2 THR 11 12.77 +/- 1.40 0.082% * 0.2761% (0.87 0.02 0.02) = 0.000% HN LEU 68 - QG2 THR 11 14.75 +/- 0.93 0.029% * 0.2855% (0.90 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.07 A, kept. Peak 1293 (8.67, 1.10, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.37, residual support = 15.0: HN ALA 81 - QG2 THR 11 4.16 +/- 1.32 94.984% * 98.7926% (0.41 5.37 15.00) = 99.983% kept HN VAL 84 - QG2 THR 11 9.50 +/- 0.85 2.714% * 0.4357% (0.49 0.02 0.02) = 0.013% HN THR 85 - QG2 THR 11 10.74 +/- 1.25 2.265% * 0.1568% (0.18 0.02 0.02) = 0.004% HN SER 67 - QG2 THR 11 17.32 +/- 1.09 0.037% * 0.6149% (0.69 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 6 structures by 0.60 A, kept. Peak 1294 (3.08, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.888, support = 5.0, residual support = 165.8: O T HB2 ASN 12 - HB3 ASN 12 1.75 +/- 0.00 99.985% * 99.3203% (0.89 10.0 10.00 5.00 165.81) = 100.000% kept HD2 ARG+ 47 - HB3 ASN 12 8.82 +/- 1.31 0.011% * 0.0967% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HB3 ASN 12 13.13 +/- 2.96 0.004% * 0.0982% (0.88 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 ASN 12 19.23 +/- 2.00 0.000% * 0.0728% (0.65 1.0 1.00 0.02 0.02) = 0.000% T HB2 TYR 107 - HB3 ASN 12 37.60 +/-10.25 0.000% * 0.4120% (0.37 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1295 (2.82, 3.08, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 5.0, residual support = 165.8: O T HB3 ASN 12 - HB2 ASN 12 1.75 +/- 0.00 100.000% * 99.8422% (0.88 10.0 10.00 5.00 165.81) = 100.000% kept T HB3 ASN 12 - HB2 TYR 107 37.60 +/-10.25 0.000% * 0.1578% (0.14 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 1296 (0.68, 3.08, 38.31 ppm): 16 chemical-shift based assignments, quality = 0.406, support = 4.14, residual support = 58.8: QG1 VAL 82 - HB2 ASN 12 4.55 +/- 0.80 74.576% * 63.4794% (0.43 4.14 62.08) = 85.760% kept QG2 THR 10 - HB2 ASN 12 5.76 +/- 0.78 22.078% * 35.5806% (0.24 4.15 38.97) = 14.231% kept QD1 ILE 48 - HB2 ASN 12 8.95 +/- 1.07 2.311% * 0.1571% (0.22 0.02 0.02) = 0.007% QD1 LEU 31 - HB2 ASN 12 12.33 +/- 1.08 0.325% * 0.2364% (0.33 0.02 0.02) = 0.001% QD1 LEU 57 - HB2 ASN 12 12.20 +/- 1.79 0.354% * 0.0853% (0.12 0.02 0.02) = 0.001% QD1 ILE 79 - HB2 ASN 12 11.97 +/- 1.23 0.267% * 0.0853% (0.12 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 ASN 12 14.84 +/- 1.01 0.070% * 0.0972% (0.14 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 ASN 12 21.44 +/- 1.01 0.009% * 0.0853% (0.12 0.02 0.02) = 0.000% QG1 VAL 82 - HB2 TYR 107 32.48 +/- 7.45 0.002% * 0.0485% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HB2 TYR 107 31.70 +/- 7.64 0.002% * 0.0271% (0.04 0.02 0.02) = 0.000% QD1 LEU 31 - HB2 TYR 107 31.74 +/- 6.16 0.001% * 0.0374% (0.05 0.02 0.02) = 0.000% QD1 ILE 48 - HB2 TYR 107 32.12 +/- 6.45 0.001% * 0.0248% (0.04 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 TYR 107 35.53 +/- 9.13 0.001% * 0.0135% (0.02 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 TYR 107 34.31 +/- 8.42 0.001% * 0.0154% (0.02 0.02 0.02) = 0.000% QD1 ILE 79 - HB2 TYR 107 33.79 +/- 7.81 0.001% * 0.0135% (0.02 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 TYR 107 35.74 +/- 7.62 0.001% * 0.0135% (0.02 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 2 structures by 0.42 A, kept. Peak 1297 (0.68, 2.82, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.427, support = 4.16, residual support = 61.0: T QG1 VAL 82 - HB3 ASN 12 4.02 +/- 0.72 70.416% * 88.5335% (0.44 10.00 4.14 62.08) = 95.272% kept QG2 THR 10 - HB3 ASN 12 5.00 +/- 0.88 27.491% * 11.2510% (0.24 1.00 4.55 38.97) = 4.727% kept QD1 ILE 48 - HB3 ASN 12 8.32 +/- 1.09 1.538% * 0.0454% (0.22 1.00 0.02 0.02) = 0.001% QD1 LEU 31 - HB3 ASN 12 11.73 +/- 1.10 0.175% * 0.0683% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HB3 ASN 12 11.74 +/- 1.69 0.175% * 0.0246% (0.12 1.00 0.02 0.02) = 0.000% QD1 ILE 79 - HB3 ASN 12 11.39 +/- 1.36 0.162% * 0.0246% (0.12 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 ASN 12 14.25 +/- 1.14 0.038% * 0.0281% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 ASN 12 20.98 +/- 1.20 0.004% * 0.0246% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.13 A, kept. Peak 1298 (4.83, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.894, support = 4.53, residual support = 165.8: O T HA ASN 12 - HB3 ASN 12 2.71 +/- 0.27 99.326% * 99.6827% (0.89 10.0 10.00 4.53 165.81) = 99.999% kept HA THR 10 - HB3 ASN 12 7.18 +/- 1.21 0.622% * 0.0763% (0.68 1.0 1.00 0.02 38.97) = 0.000% T HA GLN 49 - HB3 ASN 12 11.44 +/- 1.52 0.030% * 0.1750% (0.16 1.0 10.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASN 12 12.00 +/- 1.52 0.022% * 0.0411% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASN 12 21.44 +/- 2.51 0.001% * 0.0249% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1299 (4.82, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.743, support = 4.52, residual support = 165.8: O T HA ASN 12 - HB2 ASN 12 2.57 +/- 0.25 99.756% * 99.1044% (0.74 10.0 10.00 4.52 165.81) = 100.000% kept HA THR 10 - HB2 ASN 12 8.00 +/- 0.95 0.220% * 0.0445% (0.33 1.0 1.00 0.02 38.97) = 0.000% T HA GLN 49 - HB2 ASN 12 12.09 +/- 1.72 0.014% * 0.5775% (0.43 1.0 10.00 0.02 0.02) = 0.000% HA ILE 79 - HB2 ASN 12 12.69 +/- 1.51 0.010% * 0.0161% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA ASN 12 - HB2 TYR 107 38.10 +/-11.47 0.000% * 0.1566% (0.12 1.0 10.00 0.02 0.02) = 0.000% T HA GLN 49 - HB2 TYR 107 41.02 +/- 9.16 0.000% * 0.0913% (0.07 1.0 10.00 0.02 0.02) = 0.000% HA THR 10 - HB2 TYR 107 38.17 +/- 9.10 0.000% * 0.0070% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB2 TYR 107 40.56 +/-10.26 0.000% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1300 (7.32, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.242, support = 4.23, residual support = 139.5: O HD22 ASN 12 - HB2 ASN 12 3.93 +/- 0.44 85.511% * 40.7894% (0.12 10.0 4.23 165.81) = 82.660% kept HN THR 14 - HB2 ASN 12 5.51 +/- 0.32 12.459% * 58.6851% (0.82 1.0 4.22 14.33) = 17.328% kept HN THR 41 - HB2 ASN 12 10.67 +/- 2.94 1.783% * 0.2517% (0.74 1.0 0.02 0.02) = 0.011% HN VAL 38 - HB2 ASN 12 12.97 +/- 2.45 0.244% * 0.1586% (0.47 1.0 0.02 0.02) = 0.001% HN THR 41 - HB2 TYR 107 35.22 +/- 8.43 0.001% * 0.0398% (0.12 1.0 0.02 0.02) = 0.000% HN THR 14 - HB2 TYR 107 37.73 +/-11.46 0.001% * 0.0440% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 38 - HB2 TYR 107 35.93 +/- 8.45 0.001% * 0.0251% (0.07 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 TYR 107 38.41 +/- 9.80 0.000% * 0.0064% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.95, 3.08, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 5.29, residual support = 165.8: O HD21 ASN 12 - HB2 ASN 12 3.49 +/- 0.37 99.999% * 99.7317% (0.40 10.0 5.29 165.81) = 100.000% kept HN TRP 117 - HB2 TYR 107 29.94 +/- 2.95 0.000% * 0.0345% (0.14 1.0 0.02 0.02) = 0.000% HN TRP 117 - HB2 ASN 12 60.64 +/-15.34 0.000% * 0.2180% (0.87 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HB2 TYR 107 38.06 +/- 9.90 0.000% * 0.0158% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.04 A, kept. Peak 1302 (8.50, 3.08, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.859, support = 6.18, residual support = 165.8: O HN ASN 12 - HB2 ASN 12 3.54 +/- 0.38 99.980% * 99.7883% (0.86 10.0 6.18 165.81) = 100.000% kept HN GLU- 60 - HB2 ASN 12 15.84 +/- 1.11 0.016% * 0.0828% (0.71 1.0 0.02 0.02) = 0.000% HN LEU 68 - HB2 ASN 12 21.11 +/- 1.18 0.003% * 0.0864% (0.74 1.0 0.02 0.02) = 0.000% HN ASN 12 - HB2 TYR 107 37.41 +/-11.08 0.001% * 0.0158% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 60 - HB2 TYR 107 41.87 +/- 9.07 0.000% * 0.0131% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 68 - HB2 TYR 107 40.48 +/- 8.86 0.000% * 0.0136% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.06 A, kept. Peak 1303 (7.95, 2.82, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.401, support = 5.29, residual support = 165.8: O HD21 ASN 12 - HB3 ASN 12 2.68 +/- 0.55 100.000% * 99.7818% (0.40 10.0 5.29 165.81) = 100.000% kept HN TRP 117 - HB3 ASN 12 60.67 +/-14.91 0.000% * 0.2182% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 1304 (8.50, 2.82, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 6.18, residual support = 165.8: O HN ASN 12 - HB3 ASN 12 3.44 +/- 0.43 99.982% * 99.8088% (0.89 10.0 6.18 165.81) = 100.000% kept HN GLU- 60 - HB3 ASN 12 15.13 +/- 1.07 0.016% * 0.0946% (0.85 1.0 0.02 0.02) = 0.000% HN LEU 68 - HB3 ASN 12 20.43 +/- 1.26 0.003% * 0.0965% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.04 A, kept. Peak 1305 (7.33, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.254, support = 4.23, residual support = 155.7: O HD22 ASN 12 - HB3 ASN 12 3.49 +/- 0.40 89.538% * 60.4544% (0.22 10.0 4.23 165.81) = 93.321% kept HN THR 14 - HB3 ASN 12 5.24 +/- 0.46 9.910% * 39.0816% (0.68 1.0 4.22 14.33) = 6.677% kept HN THR 41 - HB3 ASN 12 10.56 +/- 2.12 0.334% * 0.2340% (0.86 1.0 0.02 0.02) = 0.001% HN VAL 38 - HB3 ASN 12 12.65 +/- 1.87 0.091% * 0.1761% (0.65 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB3 ASN 12 11.55 +/- 1.36 0.127% * 0.0540% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1306 (4.18, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.807, support = 3.13, residual support = 40.1: HB THR 14 - QB ALA 13 4.71 +/- 0.49 69.818% * 84.0325% (0.81 3.23 41.51) = 96.523% kept HA GLU- 89 - QB ALA 13 9.21 +/- 3.93 15.621% * 13.1331% (0.87 0.47 0.02) = 3.375% kept HA VAL 84 - QB ALA 13 7.46 +/- 1.88 10.658% * 0.4035% (0.62 0.02 0.02) = 0.071% HA LEU 37 - QB ALA 13 9.95 +/- 2.14 1.588% * 0.5594% (0.87 0.02 0.02) = 0.015% HA THR 85 - QB ALA 13 9.06 +/- 1.57 1.778% * 0.4285% (0.66 0.02 0.02) = 0.013% HA GLU- 98 - QB ALA 13 17.77 +/- 4.53 0.511% * 0.4530% (0.70 0.02 0.02) = 0.004% HA1 GLY 76 - QB ALA 13 18.61 +/- 0.95 0.022% * 0.2564% (0.40 0.02 0.02) = 0.000% HA THR 2 - QB ALA 13 24.34 +/- 0.88 0.004% * 0.2341% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - QB ALA 13 52.65 +/-13.20 0.000% * 0.4995% (0.77 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 2 structures by 0.41 A, kept. Peak 1307 (3.85, 1.42, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.586, support = 0.636, residual support = 0.689: HA VAL 39 - QB ALA 13 5.82 +/- 2.18 37.305% * 49.6456% (0.55 0.75 0.97) = 50.203% kept HB THR 41 - QB ALA 13 5.89 +/- 2.72 45.419% * 39.9164% (0.62 0.53 0.41) = 49.144% kept HD2 PRO 17 - QB ALA 13 9.15 +/- 0.91 9.062% * 2.0971% (0.87 0.02 0.02) = 0.515% kept HB3 SER 45 - QB ALA 13 8.85 +/- 1.28 7.299% * 0.5206% (0.21 0.02 0.02) = 0.103% QB SER 95 - QB ALA 13 13.90 +/- 2.37 0.482% * 1.5127% (0.62 0.02 0.02) = 0.020% HA1 GLY 64 - QB ALA 13 16.58 +/- 1.27 0.175% * 1.5127% (0.62 0.02 0.02) = 0.007% QB SER 103 - QB ALA 13 20.86 +/- 6.27 0.095% * 1.9532% (0.81 0.02 0.02) = 0.005% HA LEU 68 - QB ALA 13 17.40 +/- 0.64 0.110% * 0.5206% (0.21 0.02 0.02) = 0.002% HB3 SER 67 - QB ALA 13 20.81 +/- 0.78 0.034% * 0.7217% (0.30 0.02 0.02) = 0.001% QB SER 113 - QB ALA 13 38.18 +/- 9.93 0.010% * 0.7217% (0.30 0.02 0.02) = 0.000% HA1 GLY 108 - QB ALA 13 33.15 +/- 9.57 0.007% * 0.8776% (0.36 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 9 structures by 1.25 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1308 (0.88, 1.42, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.787, support = 6.04, residual support = 20.0: QG2 THR 10 - QB ALA 13 3.97 +/- 1.62 79.879% * 96.1051% (0.79 6.09 20.18) = 99.287% kept QG2 VAL 38 - QB ALA 13 7.21 +/- 1.84 19.407% * 2.8349% (0.81 0.18 0.02) = 0.712% kept QD2 LEU 37 - QB ALA 13 9.62 +/- 1.80 0.612% * 0.0966% (0.24 0.02 0.02) = 0.001% QD1 LEU 7 - QB ALA 13 12.40 +/- 0.56 0.045% * 0.2961% (0.74 0.02 0.02) = 0.000% QD1 LEU 50 - QB ALA 13 13.76 +/- 1.01 0.027% * 0.2039% (0.51 0.02 0.02) = 0.000% QD1 LEU 68 - QB ALA 13 13.67 +/- 0.57 0.030% * 0.0767% (0.19 0.02 0.02) = 0.000% QG1 VAL 114 - QB ALA 13 36.95 +/- 9.64 0.000% * 0.3866% (0.96 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 3 structures by 0.36 A, kept. Peak 1309 (1.11, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 5.76, residual support = 20.4: QG2 THR 10 - QB ALA 13 3.97 +/- 1.62 64.674% * 45.2865% (0.88 1.00 6.09 20.18) = 77.686% kept QG2 THR 11 - QB ALA 13 5.41 +/- 1.18 13.575% * 39.5708% (0.91 1.00 5.11 9.65) = 14.248% kept QG2 THR 14 - QB ALA 13 4.49 +/- 0.93 21.637% * 14.0543% (0.43 1.00 3.83 41.51) = 8.066% kept T HG3 ARG+ 78 - QB ALA 13 12.75 +/- 1.57 0.027% * 0.5590% (0.33 10.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - QB ALA 13 11.83 +/- 1.47 0.034% * 0.1624% (0.96 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QB ALA 13 11.96 +/- 1.18 0.033% * 0.1252% (0.74 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QB ALA 13 13.06 +/- 1.37 0.017% * 0.1060% (0.62 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - QB ALA 13 17.79 +/- 0.57 0.003% * 0.0559% (0.33 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QB ALA 13 20.57 +/- 1.05 0.001% * 0.0798% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.22 A, kept. Peak 1311 (7.31, 1.42, 62.25 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.19, residual support = 41.2: HN THR 14 - QB ALA 13 3.11 +/- 0.32 91.978% * 88.6896% (0.87 5.21 41.51) = 99.143% kept HE1 HIS 80 - QB ALA 13 7.04 +/- 2.00 6.283% * 11.1810% (0.33 1.73 1.78) = 0.854% kept HN THR 41 - QB ALA 13 6.95 +/- 1.93 1.739% * 0.1294% (0.33 0.02 0.41) = 0.003% Distance limit 3.55 A violated in 0 structures by 0.02 A, kept. Peak 1312 (8.41, 1.42, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 5.04, residual support = 24.0: O HN ALA 13 - QB ALA 13 2.41 +/- 0.25 99.983% * 99.7188% (0.81 10.0 5.04 23.97) = 100.000% kept HN SER 95 - QB ALA 13 14.64 +/- 2.86 0.011% * 0.1036% (0.84 1.0 0.02 0.02) = 0.000% HN GLU- 98 - QB ALA 13 17.17 +/- 4.42 0.005% * 0.0820% (0.66 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - QB ALA 13 36.03 +/- 9.91 0.000% * 0.0956% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1313 (8.41, 4.48, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.716, support = 3.67, residual support = 24.0: O HN ALA 13 - HA ALA 13 2.83 +/- 0.21 99.978% * 99.7188% (0.72 10.0 3.67 23.97) = 100.000% kept HN SER 95 - HA ALA 13 18.00 +/- 3.79 0.011% * 0.1036% (0.74 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HA ALA 13 21.08 +/- 5.74 0.011% * 0.0820% (0.59 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA ALA 13 43.73 +/-12.58 0.000% * 0.0956% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1314 (7.31, 4.48, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.769, support = 4.08, residual support = 41.5: O HN THR 14 - HA ALA 13 3.38 +/- 0.30 94.830% * 99.9240% (0.77 10.0 4.08 41.51) = 99.998% kept HE1 HIS 80 - HA ALA 13 8.03 +/- 2.29 4.575% * 0.0380% (0.29 1.0 0.02 1.78) = 0.002% HN THR 41 - HA ALA 13 9.82 +/- 1.84 0.595% * 0.0380% (0.29 1.0 0.02 0.41) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1315 (7.31, 4.50, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.721, support = 3.78, residual support = 41.4: O HN THR 14 - HA THR 14 2.92 +/- 0.02 45.719% * 95.8804% (0.76 10.0 3.72 41.08) = 95.258% kept O HN THR 41 - HA THR 41 2.84 +/- 0.19 54.124% * 4.0320% (0.03 10.0 4.87 48.49) = 4.742% kept HE1 HIS 80 - HA THR 14 9.45 +/- 1.86 0.068% * 0.0365% (0.29 1.0 0.02 0.02) = 0.000% HN THR 41 - HA THR 14 9.90 +/- 1.86 0.054% * 0.0365% (0.29 1.0 0.02 0.02) = 0.000% HN THR 14 - HA THR 41 10.65 +/- 1.43 0.031% * 0.0106% (0.08 1.0 0.02 0.02) = 0.000% HE1 HIS 80 - HA THR 41 14.93 +/- 1.26 0.003% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1316 (7.70, 4.50, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.0527, support = 3.71, residual support = 41.6: O HN THR 42 - HA THR 41 3.12 +/- 0.25 99.828% * 96.9882% (0.05 10.0 3.71 41.57) = 99.999% kept HN THR 42 - HA THR 14 11.45 +/- 1.96 0.080% * 0.8772% (0.48 1.0 0.02 0.02) = 0.001% HN LYS+ 33 - HA THR 41 11.64 +/- 1.44 0.085% * 0.0427% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 14 16.46 +/- 1.28 0.006% * 0.3864% (0.21 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA THR 14 22.40 +/- 0.99 0.001% * 1.5357% (0.84 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA THR 41 23.27 +/- 1.19 0.001% * 0.1698% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.03 A, kept. Peak 1317 (8.43, 4.50, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.441, support = 3.84, residual support = 20.7: O HN ASP- 15 - HA THR 14 2.33 +/- 0.09 98.256% * 78.2318% (0.44 10.0 3.85 20.81) = 99.526% kept HN ALA 13 - HA THR 14 4.67 +/- 0.33 1.697% * 21.5591% (0.64 1.0 3.79 41.51) = 0.474% HN ALA 13 - HA THR 41 9.99 +/- 1.62 0.028% * 0.0126% (0.07 1.0 0.02 0.41) = 0.000% HN SER 95 - HA THR 14 19.24 +/- 4.82 0.002% * 0.1080% (0.61 1.0 0.02 0.02) = 0.000% HN SER 95 - HA THR 41 17.13 +/- 5.23 0.010% * 0.0119% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HA THR 41 12.74 +/- 2.10 0.006% * 0.0086% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HA THR 14 25.01 +/- 0.64 0.000% * 0.0611% (0.35 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HA THR 41 24.19 +/- 1.21 0.000% * 0.0068% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1318 (7.31, 4.17, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 4.69, residual support = 41.1: O HN THR 14 - HB THR 14 2.65 +/- 0.53 99.760% * 99.9240% (0.89 10.0 4.69 41.08) = 100.000% kept HE1 HIS 80 - HB THR 14 8.34 +/- 2.42 0.183% * 0.0380% (0.34 1.0 0.02 0.02) = 0.000% HN THR 41 - HB THR 14 9.79 +/- 1.52 0.057% * 0.0380% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1319 (7.62, 4.17, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.723, support = 3.43, residual support = 21.0: HN PHE 16 - HB THR 14 3.79 +/- 0.52 96.213% * 73.9690% (0.72 3.46 21.31) = 98.683% kept HD21 ASN 88 - HB THR 14 12.91 +/- 5.05 3.769% * 25.2045% (0.97 0.87 0.18) = 1.317% kept HN TYR 77 - HB THR 14 17.99 +/- 1.33 0.011% * 0.3809% (0.64 0.02 0.02) = 0.000% HN ASP- 75 - HB THR 14 21.65 +/- 1.30 0.004% * 0.2640% (0.44 0.02 0.02) = 0.000% HE21 GLN 56 - HB THR 14 22.67 +/- 2.40 0.003% * 0.1817% (0.31 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.14 A, kept. Peak 1320 (8.43, 4.17, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.621, support = 3.75, residual support = 29.5: HN ASP- 15 - HB THR 14 3.80 +/- 0.38 65.046% * 42.3348% (0.52 3.86 20.81) = 57.949% kept HN ALA 13 - HB THR 14 4.46 +/- 0.67 34.940% * 57.1912% (0.76 3.59 41.51) = 42.051% kept HN SER 95 - HB THR 14 18.99 +/- 4.31 0.013% * 0.3026% (0.72 0.02 0.02) = 0.000% HN LYS+ 69 - HB THR 14 22.73 +/- 1.09 0.002% * 0.1713% (0.41 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.05 A, kept. Peak 1321 (7.32, 1.12, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 4.18, residual support = 41.1: HN THR 14 - QG2 THR 14 3.24 +/- 0.76 96.608% * 98.5969% (0.98 4.18 41.08) = 99.994% kept HN THR 41 - QG2 THR 14 8.07 +/- 1.56 1.232% * 0.2502% (0.52 0.02 0.02) = 0.003% HN VAL 38 - QG2 THR 14 8.10 +/- 1.69 1.290% * 0.1186% (0.25 0.02 0.02) = 0.002% HE1 HIS 80 - QG2 THR 14 8.03 +/- 1.76 0.861% * 0.0941% (0.20 0.02 0.02) = 0.001% HN VAL 38 - QG2 THR 2 18.62 +/- 1.52 0.005% * 0.1194% (0.25 0.02 0.02) = 0.000% HN THR 14 - QG2 THR 2 23.37 +/- 1.22 0.001% * 0.4744% (0.99 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 2 22.55 +/- 1.69 0.002% * 0.2518% (0.52 0.02 0.02) = 0.000% HE1 HIS 80 - QG2 THR 2 22.21 +/- 1.48 0.002% * 0.0947% (0.20 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.23 A, kept. Peak 1322 (8.44, 1.12, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.82, support = 4.86, residual support = 22.6: HN ASP- 15 - QG2 THR 14 2.65 +/- 0.94 75.672% * 75.4349% (0.86 5.02 20.81) = 91.161% kept HN ALA 13 - QG2 THR 14 4.68 +/- 1.15 23.921% * 23.1337% (0.41 3.25 41.51) = 8.837% kept HN LYS+ 69 - QG2 THR 2 9.02 +/- 1.93 0.349% * 0.2665% (0.76 0.02 0.02) = 0.001% HN GLU- 89 - QG2 THR 14 12.98 +/- 4.00 0.052% * 0.0963% (0.28 0.02 0.02) = 0.000% HN SER 95 - QG2 THR 14 16.79 +/- 3.83 0.005% * 0.1300% (0.37 0.02 0.02) = 0.000% HN LYS+ 69 - QG2 THR 14 19.39 +/- 0.89 0.001% * 0.2648% (0.76 0.02 0.02) = 0.000% HN ASP- 15 - QG2 THR 2 24.78 +/- 1.37 0.000% * 0.3025% (0.87 0.02 0.02) = 0.000% HN ALA 13 - QG2 THR 2 23.57 +/- 1.15 0.000% * 0.1434% (0.41 0.02 0.02) = 0.000% HN SER 95 - QG2 THR 2 25.72 +/- 5.16 0.000% * 0.1309% (0.37 0.02 0.02) = 0.000% HN GLU- 89 - QG2 THR 2 28.40 +/- 2.52 0.000% * 0.0970% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1323 (4.65, 2.48, 41.22 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 2.45, residual support = 14.2: O T HA ASP- 15 - QB ASP- 15 2.48 +/- 0.09 99.689% * 96.5928% (0.80 10.0 10.00 2.45 14.19) = 99.999% kept T HA ARG+ 47 - HB3 ASP- 90 12.71 +/- 3.41 0.064% * 0.9014% (0.75 1.0 10.00 0.02 0.02) = 0.001% HA PRO 17 - QB ASP- 15 7.02 +/- 0.31 0.214% * 0.1114% (0.92 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 15 - HB3 ASP- 90 16.65 +/- 6.17 0.021% * 0.7479% (0.62 1.0 10.00 0.02 0.02) = 0.000% T HA ARG+ 47 - QB ASP- 15 15.92 +/- 1.13 0.002% * 1.1642% (0.96 1.0 10.00 0.02 0.02) = 0.000% HA LEU 61 - HB3 ASP- 90 17.93 +/- 4.01 0.002% * 0.0748% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HB3 ASP- 90 18.74 +/- 4.46 0.001% * 0.0862% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA THR 42 - HB3 ASP- 90 15.89 +/- 2.49 0.004% * 0.0233% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA THR 42 - QB ASP- 15 15.38 +/- 1.56 0.002% * 0.0301% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LEU 61 - QB ASP- 15 20.37 +/- 1.44 0.000% * 0.0966% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - QB ASP- 15 23.82 +/- 0.94 0.000% * 0.0966% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - HB3 ASP- 90 25.69 +/- 2.91 0.000% * 0.0748% (0.62 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1324 (2.48, 4.63, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 2.45, residual support = 14.2: O T QB ASP- 15 - HA ASP- 15 2.48 +/- 0.09 99.890% * 98.3690% (0.92 10.0 10.00 2.45 14.19) = 100.000% kept T HB3 ASP- 90 - HA ARG+ 47 12.71 +/- 3.41 0.064% * 0.3081% (0.29 1.0 10.00 0.02 0.02) = 0.000% T HB3 ASP- 90 - HA ASP- 15 16.65 +/- 6.17 0.021% * 0.6894% (0.65 1.0 10.00 0.02 0.02) = 0.000% T QB ASP- 15 - HA ARG+ 47 15.92 +/- 1.13 0.002% * 0.4396% (0.41 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ARG+ 47 10.88 +/- 1.36 0.019% * 0.0125% (0.12 1.0 1.00 0.02 0.16) = 0.000% HB3 ASP- 30 - HA ARG+ 47 13.89 +/- 0.93 0.004% * 0.0100% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 15 24.43 +/- 4.06 0.000% * 0.0838% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ARG+ 47 20.74 +/- 0.69 0.000% * 0.0375% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 15 23.82 +/- 1.33 0.000% * 0.0223% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASP- 15 25.70 +/- 2.26 0.000% * 0.0279% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1325 (7.62, 2.48, 41.22 ppm): 10 chemical-shift based assignments, quality = 0.919, support = 5.51, residual support = 51.9: HN PHE 16 - QB ASP- 15 2.75 +/- 0.42 91.773% * 89.0385% (0.92 5.56 52.40) = 99.027% kept HD21 ASN 88 - HB3 ASP- 90 6.45 +/- 2.47 8.132% * 9.8721% (0.76 0.75 2.37) = 0.973% kept HD21 ASN 88 - QB ASP- 15 14.34 +/- 4.72 0.074% * 0.3400% (0.98 0.02 0.02) = 0.000% HN PHE 16 - HB3 ASP- 90 18.32 +/- 5.65 0.016% * 0.2479% (0.71 0.02 0.02) = 0.000% HN TYR 77 - QB ASP- 15 18.91 +/- 1.24 0.002% * 0.1426% (0.41 0.02 0.02) = 0.000% HE21 GLN 56 - QB ASP- 15 21.93 +/- 4.24 0.003% * 0.0535% (0.15 0.02 0.02) = 0.000% HN ASP- 75 - QB ASP- 15 22.41 +/- 0.91 0.000% * 0.0865% (0.25 0.02 0.02) = 0.000% HN TYR 77 - HB3 ASP- 90 26.68 +/- 2.90 0.000% * 0.1104% (0.32 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 ASP- 90 25.27 +/- 4.27 0.000% * 0.0414% (0.12 0.02 0.02) = 0.000% HN ASP- 75 - HB3 ASP- 90 29.74 +/- 2.73 0.000% * 0.0670% (0.19 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1326 (8.44, 2.48, 41.22 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 4.64, residual support = 14.2: O HN ASP- 15 - QB ASP- 15 2.17 +/- 0.18 98.925% * 99.4675% (0.72 10.0 4.64 14.19) = 100.000% kept HN GLU- 89 - HB3 ASP- 90 5.14 +/- 0.78 0.959% * 0.0186% (0.14 1.0 0.02 16.04) = 0.000% HN ALA 13 - QB ASP- 15 7.64 +/- 0.34 0.061% * 0.0776% (0.56 1.0 0.02 0.02) = 0.000% HN GLU- 89 - QB ASP- 15 14.60 +/- 5.00 0.032% * 0.0240% (0.17 1.0 0.02 0.02) = 0.000% HN ALA 13 - HB3 ASP- 90 13.44 +/- 3.93 0.010% * 0.0600% (0.44 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HB3 ASP- 90 16.99 +/- 5.72 0.006% * 0.0770% (0.56 1.0 0.02 0.02) = 0.000% HN SER 95 - QB ASP- 15 18.97 +/- 5.99 0.004% * 0.0721% (0.52 1.0 0.02 0.02) = 0.000% HN SER 95 - HB3 ASP- 90 13.86 +/- 1.68 0.003% * 0.0558% (0.41 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - QB ASP- 15 24.26 +/- 0.74 0.000% * 0.0831% (0.61 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HB3 ASP- 90 27.44 +/- 2.74 0.000% * 0.0643% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1327 (7.28, 2.48, 41.22 ppm): 10 chemical-shift based assignments, quality = 0.893, support = 4.34, residual support = 52.0: QD PHE 16 - QB ASP- 15 2.84 +/- 0.49 96.500% * 61.9472% (0.89 4.36 52.40) = 98.583% kept QE PHE 91 - HB3 ASP- 90 6.75 +/- 1.46 2.348% * 36.4791% (0.77 2.98 21.25) = 1.412% kept QE PHE 91 - QB ASP- 15 14.93 +/- 4.94 0.507% * 0.3165% (1.00 0.02 0.02) = 0.003% HE1 HIS 80 - QB ASP- 15 10.05 +/- 1.87 0.542% * 0.2298% (0.72 0.02 0.02) = 0.002% HE1 HIS 80 - HB3 ASP- 90 14.28 +/- 3.89 0.035% * 0.1780% (0.56 0.02 0.02) = 0.000% QD PHE 16 - HB3 ASP- 90 18.38 +/- 5.22 0.025% * 0.2198% (0.69 0.02 0.02) = 0.000% HN MET 46 - HB3 ASP- 90 12.81 +/- 2.34 0.030% * 0.0429% (0.14 0.02 0.02) = 0.000% HN ASP- 63 - HB3 ASP- 90 18.89 +/- 4.49 0.005% * 0.2318% (0.73 0.02 0.02) = 0.000% HN MET 46 - QB ASP- 15 15.09 +/- 0.86 0.007% * 0.0554% (0.17 0.02 0.02) = 0.000% HN ASP- 63 - QB ASP- 15 22.40 +/- 1.63 0.001% * 0.2994% (0.94 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1328 (3.59, 3.14, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 155.4: T HD3 PRO 17 - HB2 PHE 16 2.63 +/- 0.55 99.996% * 99.8051% (0.93 10.00 6.06 155.38) = 100.000% kept HA LYS+ 32 - HB2 PHE 16 15.97 +/- 0.77 0.003% * 0.0555% (0.52 1.00 0.02 0.02) = 0.000% HA ALA 24 - HB2 PHE 16 22.18 +/- 1.12 0.000% * 0.1034% (0.96 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HB2 PHE 16 26.08 +/- 0.86 0.000% * 0.0360% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1329 (3.85, 3.14, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 155.4: T HD2 PRO 17 - HB2 PHE 16 3.35 +/- 0.46 99.632% * 99.5239% (0.93 10.00 6.06 155.38) = 100.000% kept HA VAL 39 - HB2 PHE 16 10.46 +/- 1.90 0.284% * 0.0512% (0.48 1.00 0.02 0.02) = 0.000% QB SER 95 - HB2 PHE 16 20.14 +/- 5.73 0.037% * 0.0596% (0.56 1.00 0.02 0.02) = 0.000% HB THR 41 - HB2 PHE 16 14.43 +/- 1.54 0.027% * 0.0596% (0.56 1.00 0.02 0.02) = 0.000% QB SER 103 - HB2 PHE 16 28.34 +/-10.68 0.013% * 0.0944% (0.88 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HB2 PHE 16 25.12 +/- 1.45 0.001% * 0.0764% (0.71 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB2 PHE 16 20.04 +/- 1.04 0.003% * 0.0184% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB2 PHE 16 21.40 +/- 1.47 0.002% * 0.0184% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB2 PHE 16 26.18 +/- 1.25 0.001% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 PHE 16 42.98 +/-14.58 0.000% * 0.0325% (0.30 1.00 0.02 0.02) = 0.000% QB SER 113 - HB2 PHE 16 49.05 +/-13.82 0.000% * 0.0395% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.03 A, kept. Peak 1330 (3.59, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.727, support = 6.38, residual support = 155.4: T HD3 PRO 17 - HB3 PHE 16 3.43 +/- 0.41 99.990% * 99.7838% (0.73 10.00 6.38 155.38) = 100.000% kept HA LYS+ 32 - HB3 PHE 16 16.77 +/- 0.99 0.008% * 0.0425% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 24 - HB3 PHE 16 23.29 +/- 1.05 0.001% * 0.1081% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HB3 PHE 16 27.18 +/- 0.84 0.000% * 0.0656% (0.48 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.04 A, kept. Peak 1331 (3.85, 2.91, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.858, support = 6.38, residual support = 155.4: T HD2 PRO 17 - HB3 PHE 16 3.84 +/- 0.26 99.442% * 99.5239% (0.86 10.00 6.38 155.38) = 100.000% kept HA VAL 39 - HB3 PHE 16 10.82 +/- 2.06 0.436% * 0.0512% (0.44 1.00 0.02 0.02) = 0.000% QB SER 103 - HB3 PHE 16 28.39 +/-11.05 0.034% * 0.0944% (0.81 1.00 0.02 0.02) = 0.000% HB THR 41 - HB3 PHE 16 14.58 +/- 1.55 0.043% * 0.0596% (0.51 1.00 0.02 0.02) = 0.000% QB SER 95 - HB3 PHE 16 20.36 +/- 5.78 0.034% * 0.0596% (0.51 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HB3 PHE 16 25.87 +/- 1.55 0.001% * 0.0764% (0.66 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB3 PHE 16 20.22 +/- 1.08 0.005% * 0.0184% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB3 PHE 16 22.41 +/- 1.47 0.003% * 0.0184% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB3 PHE 16 27.22 +/- 1.26 0.001% * 0.0262% (0.23 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 PHE 16 42.93 +/-14.97 0.001% * 0.0325% (0.28 1.00 0.02 0.02) = 0.000% QB SER 113 - HB3 PHE 16 48.90 +/-14.11 0.000% * 0.0395% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.15 A, kept. Peak 1332 (3.59, 5.01, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 8.18, residual support = 155.4: O T HD3 PRO 17 - HA PHE 16 2.59 +/- 0.23 99.997% * 99.7838% (0.64 10.0 10.00 8.18 155.38) = 100.000% kept HA LYS+ 32 - HA PHE 16 15.36 +/- 0.80 0.003% * 0.0425% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ALA 24 - HA PHE 16 22.12 +/- 1.03 0.000% * 0.1081% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HA PHE 16 26.16 +/- 0.78 0.000% * 0.0656% (0.42 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1333 (3.85, 5.01, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.753, support = 8.18, residual support = 155.4: O T HD2 PRO 17 - HA PHE 16 2.06 +/- 0.21 99.986% * 99.5239% (0.75 10.0 10.00 8.18 155.38) = 100.000% kept HA VAL 39 - HA PHE 16 10.25 +/- 1.92 0.010% * 0.0512% (0.39 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA PHE 16 27.92 +/-10.45 0.001% * 0.0944% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA PHE 16 13.79 +/- 1.65 0.001% * 0.0596% (0.45 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA PHE 16 19.16 +/- 5.24 0.001% * 0.0596% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA PHE 16 18.55 +/- 1.04 0.000% * 0.0184% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HA PHE 16 24.15 +/- 1.62 0.000% * 0.0764% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA PHE 16 20.91 +/- 1.45 0.000% * 0.0184% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA PHE 16 25.85 +/- 1.26 0.000% * 0.0262% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA PHE 16 42.73 +/-14.26 0.000% * 0.0325% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA PHE 16 48.85 +/-13.51 0.000% * 0.0395% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1334 (7.62, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.48, residual support = 140.3: O HN PHE 16 - HB2 PHE 16 3.62 +/- 0.18 99.949% * 99.7894% (0.88 10.0 6.48 140.33) = 100.000% kept HD21 ASN 88 - HB2 PHE 16 18.20 +/- 5.06 0.028% * 0.1103% (0.97 1.0 0.02 0.02) = 0.000% HN TYR 77 - HB2 PHE 16 17.02 +/- 1.80 0.013% * 0.0499% (0.44 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - HB2 PHE 16 22.49 +/- 4.45 0.006% * 0.0195% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 75 - HB2 PHE 16 20.91 +/- 1.59 0.003% * 0.0309% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 1335 (7.26, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.55, residual support = 140.3: O QD PHE 16 - HB2 PHE 16 2.52 +/- 0.11 99.924% * 99.7385% (0.88 10.0 6.55 140.33) = 100.000% kept QE PHE 91 - HB2 PHE 16 18.16 +/- 5.60 0.043% * 0.0719% (0.64 1.0 0.02 0.02) = 0.000% HE1 HIS 80 - HB2 PHE 16 11.23 +/- 2.09 0.032% * 0.0248% (0.22 1.0 0.02 0.02) = 0.000% HN MET 46 - HB2 PHE 16 17.56 +/- 0.90 0.001% * 0.0719% (0.64 1.0 0.02 0.02) = 0.000% HN ASP- 63 - HB2 PHE 16 24.19 +/- 1.92 0.000% * 0.0929% (0.82 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1336 (7.62, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.814, support = 7.18, residual support = 140.3: O HN PHE 16 - HB3 PHE 16 3.29 +/- 0.18 99.975% * 99.7894% (0.81 10.0 7.18 140.33) = 100.000% kept HD21 ASN 88 - HB3 PHE 16 18.20 +/- 5.05 0.017% * 0.1103% (0.90 1.0 0.02 0.02) = 0.000% HN TYR 77 - HB3 PHE 16 18.08 +/- 1.65 0.005% * 0.0499% (0.41 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 PHE 16 22.93 +/- 4.66 0.003% * 0.0195% (0.16 1.0 0.02 0.02) = 0.000% HN ASP- 75 - HB3 PHE 16 22.02 +/- 1.29 0.001% * 0.0309% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.02 A, kept. Peak 1337 (7.36, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 3.68, residual support = 140.3: QE PHE 16 - HB3 PHE 16 4.44 +/- 0.02 99.579% * 99.0573% (0.79 3.68 140.33) = 99.998% kept HD22 ASN 12 - HB3 PHE 16 12.65 +/- 1.57 0.305% * 0.5189% (0.76 0.02 0.02) = 0.002% HN VAL 38 - HB3 PHE 16 14.39 +/- 1.64 0.114% * 0.2119% (0.31 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 PHE 16 26.67 +/- 1.34 0.002% * 0.2119% (0.31 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.50 A, kept. Peak 1338 (7.27, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 7.13, residual support = 140.3: O QD PHE 16 - HB3 PHE 16 2.33 +/- 0.09 99.932% * 99.7253% (0.91 10.0 7.13 140.33) = 100.000% kept QE PHE 91 - HB3 PHE 16 18.24 +/- 5.52 0.030% * 0.0923% (0.84 1.0 0.02 0.02) = 0.000% HE1 HIS 80 - HB3 PHE 16 11.38 +/- 2.27 0.038% * 0.0486% (0.44 1.0 0.02 0.02) = 0.000% HN MET 46 - HB3 PHE 16 17.96 +/- 1.00 0.001% * 0.0341% (0.31 1.0 0.02 0.02) = 0.000% HN ASP- 63 - HB3 PHE 16 24.89 +/- 1.95 0.000% * 0.0997% (0.91 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1339 (8.94, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 0.02, residual support = 0.02: HN LEU 7 - HB3 PHE 16 14.88 +/- 0.89 94.064% * 48.0565% (0.44 0.02 0.02) = 93.615% kept HN SER 27 - HB3 PHE 16 23.76 +/- 0.94 5.936% * 51.9435% (0.48 0.02 0.02) = 6.385% kept Distance limit 4.04 A violated in 20 structures by 10.69 A, eliminated. Peak unassigned. Peak 1340 (7.62, 5.01, 55.13 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 7.71, residual support = 140.3: O HN PHE 16 - HA PHE 16 2.92 +/- 0.01 99.981% * 99.7894% (0.71 10.0 7.71 140.33) = 100.000% kept HD21 ASN 88 - HA PHE 16 16.39 +/- 4.85 0.013% * 0.1103% (0.79 1.0 0.02 0.02) = 0.000% HN TYR 77 - HA PHE 16 16.92 +/- 1.58 0.003% * 0.0499% (0.36 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - HA PHE 16 21.17 +/- 4.35 0.002% * 0.0195% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 75 - HA PHE 16 21.00 +/- 1.32 0.001% * 0.0309% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1341 (3.59, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.06, residual support = 88.8: O T HD3 PRO 17 - HG2 PRO 17 2.47 +/- 0.27 99.994% * 99.7838% (0.80 10.0 10.00 6.06 88.76) = 100.000% kept HA LYS+ 32 - HG2 PRO 17 14.29 +/- 1.44 0.005% * 0.0425% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ALA 24 - HG2 PRO 17 18.95 +/- 1.47 0.001% * 0.1081% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 PRO 17 23.29 +/- 1.29 0.000% * 0.0656% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1342 (4.62, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 5.27, residual support = 88.8: O T HA PRO 17 - HG2 PRO 17 3.95 +/- 0.04 99.097% * 99.3862% (0.38 10.0 10.00 5.27 88.76) = 99.999% kept HA ASP- 15 - HG2 PRO 17 8.80 +/- 0.53 0.893% * 0.1393% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA THR 42 - HG2 PRO 17 18.67 +/- 1.26 0.010% * 0.2625% (0.99 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - HG2 PRO 17 65.58 +/-15.78 0.000% * 0.2120% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1343 (5.01, 1.98, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.23, residual support = 155.4: HA PHE 16 - HG2 PRO 17 4.54 +/- 0.16 100.000% *100.0000% (0.99 6.23 155.38) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.19 A, kept. Peak 1344 (4.62, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 4.71, residual support = 88.8: O HA PRO 17 - HG3 PRO 17 3.90 +/- 0.04 98.938% * 99.3862% (0.38 10.0 4.71 88.76) = 99.998% kept HA ASP- 15 - HG3 PRO 17 8.36 +/- 0.37 1.052% * 0.1393% (0.53 1.0 0.02 0.02) = 0.001% HA THR 42 - HG3 PRO 17 18.43 +/- 1.25 0.010% * 0.2625% (0.99 1.0 0.02 0.02) = 0.000% HA TRP 117 - HG3 PRO 17 65.66 +/-15.96 0.000% * 0.2120% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1345 (5.01, 1.85, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.83, residual support = 155.4: HA PHE 16 - HG3 PRO 17 4.32 +/- 0.13 100.000% *100.0000% (0.99 5.83 155.38) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.05 A, kept. Peak 1346 (1.01, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 0.02, residual support = 0.02: QG2 THR 10 - HG2 PRO 17 8.41 +/- 1.88 63.466% * 19.9786% (1.00 0.02 0.02) = 65.907% kept QG1 VAL 38 - HG2 PRO 17 10.89 +/- 1.03 17.941% * 19.9570% (1.00 0.02 0.02) = 18.610% kept QG1 VAL 43 - HG2 PRO 17 11.22 +/- 1.07 12.936% * 19.3027% (0.96 0.02 0.02) = 12.979% kept QG2 THR 41 - HG2 PRO 17 13.70 +/- 1.37 4.312% * 6.1734% (0.31 0.02 0.02) = 1.384% kept QG2 THR 62 - HG2 PRO 17 17.19 +/- 3.72 1.097% * 15.2856% (0.76 0.02 0.02) = 0.872% kept QG2 THR 106 - HG2 PRO 17 33.72 +/-10.72 0.247% * 19.3027% (0.96 0.02 0.02) = 0.248% Distance limit 3.88 A violated in 19 structures by 3.80 A, eliminated. Peak unassigned. Peak 1347 (1.58, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.83, support = 0.02, residual support = 0.02: T HG3 LYS+ 34 - HG2 PRO 17 17.87 +/- 1.48 5.478% * 62.3818% (0.99 10.00 0.02 0.02) = 50.377% kept HB3 GLN 49 - HG2 PRO 17 11.92 +/- 2.79 46.199% * 2.8217% (0.45 1.00 0.02 0.02) = 19.216% kept HB2 LEU 57 - HG2 PRO 17 16.72 +/- 4.26 9.746% * 5.4595% (0.87 1.00 0.02 0.02) = 7.843% kept QD LYS+ 58 - HG2 PRO 17 15.74 +/- 2.43 8.554% * 6.1693% (0.98 1.00 0.02 0.02) = 7.779% kept HG2 ARG+ 47 - HG2 PRO 17 15.91 +/- 2.15 7.931% * 6.0740% (0.96 1.00 0.02 0.02) = 7.101% kept HB3 LYS+ 58 - HG2 PRO 17 14.95 +/- 2.38 11.226% * 2.9163% (0.46 1.00 0.02 0.02) = 4.826% kept HB3 LEU 37 - HG2 PRO 17 18.00 +/- 1.47 6.137% * 1.2456% (0.20 1.00 0.02 0.02) = 1.127% kept QD LYS+ 69 - HG2 PRO 17 21.13 +/- 1.75 1.573% * 3.5633% (0.57 1.00 0.02 0.02) = 0.826% kept QD LYS+ 66 - HG2 PRO 17 20.90 +/- 2.63 1.767% * 2.5875% (0.41 1.00 0.02 0.02) = 0.674% kept HB3 LYS+ 69 - HG2 PRO 17 21.79 +/- 1.65 1.345% * 0.9711% (0.15 1.00 0.02 0.02) = 0.193% QB ARG+ 115 - HG2 PRO 17 54.07 +/-13.16 0.045% * 5.8100% (0.92 1.00 0.02 0.02) = 0.038% Distance limit 3.52 A violated in 20 structures by 6.76 A, eliminated. Peak unassigned. Peak 1348 (1.01, 1.85, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.992, support = 0.02, residual support = 0.02: T QG2 THR 10 - HG3 PRO 17 7.97 +/- 1.48 73.812% * 74.4890% (1.00 10.00 0.02 0.02) = 97.392% kept QG1 VAL 38 - HG3 PRO 17 11.15 +/- 1.05 11.912% * 5.9647% (0.80 1.00 0.02 0.02) = 1.259% kept QG1 VAL 43 - HG3 PRO 17 10.97 +/- 1.08 12.846% * 5.1168% (0.69 1.00 0.02 0.02) = 1.164% kept QG2 THR 62 - HG3 PRO 17 16.79 +/- 3.26 1.072% * 7.3831% (0.99 1.00 0.02 0.02) = 0.140% QG2 THR 106 - HG3 PRO 17 33.77 +/-10.79 0.359% * 7.0464% (0.95 1.00 0.02 0.02) = 0.045% Distance limit 3.59 A violated in 20 structures by 3.95 A, eliminated. Peak unassigned. Peak 1349 (1.82, 4.63, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 0.02, residual support = 0.02: HB2 LEU 35 - HA PRO 17 8.86 +/- 1.06 42.970% * 23.4559% (0.85 0.02 0.02) = 44.234% kept HG LEU 35 - HA PRO 17 9.19 +/- 1.63 38.410% * 23.4559% (0.85 0.02 0.02) = 39.540% kept HB3 MET 46 - HA PRO 17 11.27 +/- 1.18 11.496% * 25.3531% (0.92 0.02 0.02) = 12.791% kept HB2 LEU 50 - HA PRO 17 13.69 +/- 1.35 4.589% * 10.4461% (0.38 0.02 0.02) = 2.104% kept HG2 LYS+ 32 - HA PRO 17 14.66 +/- 1.09 2.159% * 13.3685% (0.48 0.02 0.02) = 1.266% kept QB GLU- 3 - HA PRO 17 19.92 +/- 0.55 0.377% * 3.9206% (0.14 0.02 0.02) = 0.065% Distance limit 3.13 A violated in 20 structures by 4.45 A, eliminated. Peak unassigned. Peak 1350 (1.99, 4.63, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 5.2, residual support = 87.3: O T HG2 PRO 17 - HA PRO 17 3.95 +/- 0.04 68.287% * 95.9558% (0.80 10.0 10.00 5.27 88.76) = 98.369% kept HB ILE 9 - HA PRO 17 4.89 +/- 1.16 30.733% * 3.5321% (0.60 1.0 1.00 0.99 0.20) = 1.630% kept HB2 GLU- 19 - HA PRO 17 8.66 +/- 0.11 0.615% * 0.0992% (0.83 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HA PRO 17 11.01 +/- 1.41 0.195% * 0.0455% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA PRO 17 25.50 +/- 8.15 0.029% * 0.0845% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA PRO 17 13.58 +/- 0.88 0.044% * 0.0538% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HA PRO 17 13.44 +/- 1.29 0.047% * 0.0246% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA PRO 17 17.12 +/- 0.77 0.011% * 0.1068% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA PRO 17 16.46 +/- 0.89 0.013% * 0.0455% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA PRO 17 16.92 +/- 3.01 0.020% * 0.0276% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HA PRO 17 18.62 +/- 0.48 0.006% * 0.0246% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 4 structures by 0.71 A, kept. Peak 1351 (2.90, 3.85, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.405, support = 6.38, residual support = 155.4: T HB3 PHE 16 - HD2 PRO 17 3.84 +/- 0.26 99.924% * 98.8509% (0.40 10.00 6.38 155.38) = 100.000% kept HB2 ASP- 54 - HD2 PRO 17 19.88 +/- 4.30 0.038% * 0.2383% (0.98 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 PRO 17 26.92 +/- 9.20 0.021% * 0.0989% (0.40 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 PRO 17 20.62 +/- 1.28 0.005% * 0.2399% (0.98 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 PRO 17 21.98 +/- 1.41 0.003% * 0.1925% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 PRO 17 21.62 +/- 0.88 0.004% * 0.1265% (0.52 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 PRO 17 23.78 +/- 2.09 0.002% * 0.1265% (0.52 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 PRO 17 25.19 +/- 1.86 0.002% * 0.1265% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.02 A, kept. Peak 1352 (3.13, 3.85, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 6.06, residual support = 155.4: T HB2 PHE 16 - HD2 PRO 17 3.35 +/- 0.46 99.990% * 99.9274% (0.82 10.00 6.06 155.38) = 100.000% kept HA VAL 73 - HD2 PRO 17 16.89 +/- 1.77 0.010% * 0.0726% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.02 A, kept. Peak 1353 (2.91, 3.59, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.628, support = 6.38, residual support = 155.4: T HB3 PHE 16 - HD3 PRO 17 3.43 +/- 0.41 99.957% * 99.2831% (0.63 10.00 6.38 155.38) = 100.000% kept HB2 ASP- 54 - HD3 PRO 17 20.32 +/- 4.57 0.022% * 0.1165% (0.74 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD3 PRO 17 21.78 +/- 1.44 0.002% * 0.1296% (0.82 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD3 PRO 17 21.02 +/- 1.01 0.002% * 0.1127% (0.71 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HD3 PRO 17 27.14 +/- 9.59 0.013% * 0.0200% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HD3 PRO 17 21.67 +/- 0.79 0.002% * 0.1127% (0.71 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HD3 PRO 17 24.29 +/- 2.00 0.001% * 0.1127% (0.71 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HD3 PRO 17 25.38 +/- 1.85 0.001% * 0.1127% (0.71 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.04 A, kept. Peak 1354 (3.14, 3.59, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.82, support = 6.06, residual support = 155.4: T HB2 PHE 16 - HD3 PRO 17 2.63 +/- 0.55 99.997% * 99.9750% (0.82 10.00 6.06 155.38) = 100.000% kept HA VAL 73 - HD3 PRO 17 17.02 +/- 1.86 0.003% * 0.0250% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1355 (5.01, 3.59, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.82, support = 8.18, residual support = 155.4: O T HA PHE 16 - HD3 PRO 17 2.59 +/- 0.23 100.000% *100.0000% (0.82 10.0 10.00 8.18 155.38) = 100.000% kept Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1356 (5.01, 3.85, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 8.18, residual support = 155.4: O T HA PHE 16 - HD2 PRO 17 2.06 +/- 0.21 100.000% *100.0000% (0.98 10.0 10.00 8.18 155.38) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1357 (4.63, 3.85, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.753, support = 6.67, residual support = 88.0: O HA PRO 17 - HD2 PRO 17 3.81 +/- 0.06 94.838% * 85.7036% (0.75 10.0 1.00 6.71 88.76) = 99.134% kept HA ASP- 15 - HD2 PRO 17 6.28 +/- 0.43 5.121% * 13.8668% (0.88 1.0 1.00 2.76 0.02) = 0.866% kept HA ARG+ 47 - HD2 PRO 17 15.90 +/- 1.76 0.024% * 0.0421% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA THR 42 - HD2 PRO 17 18.16 +/- 1.18 0.009% * 0.0973% (0.85 1.0 1.00 0.02 0.02) = 0.000% T HA SER 67 - HD2 PRO 17 22.66 +/- 1.69 0.002% * 0.2219% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA LEU 61 - HD2 PRO 17 19.62 +/- 2.05 0.007% * 0.0222% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - HD2 PRO 17 64.96 +/-16.37 0.000% * 0.0461% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.63, 3.59, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.629, support = 6.69, residual support = 88.3: O HA PRO 17 - HD3 PRO 17 3.96 +/- 0.06 96.898% * 85.8498% (0.63 10.0 6.71 88.76) = 99.490% kept HA ASP- 15 - HD3 PRO 17 7.09 +/- 0.36 3.062% * 13.9200% (0.74 1.0 2.76 0.02) = 0.510% kept HA THR 42 - HD3 PRO 17 18.53 +/- 0.85 0.010% * 0.0974% (0.71 1.0 0.02 0.02) = 0.000% HA ARG+ 47 - HD3 PRO 17 16.77 +/- 1.62 0.021% * 0.0422% (0.31 1.0 0.02 0.02) = 0.000% HA LEU 61 - HD3 PRO 17 20.30 +/- 1.96 0.006% * 0.0222% (0.16 1.0 0.02 0.02) = 0.000% HA SER 67 - HD3 PRO 17 22.72 +/- 1.66 0.003% * 0.0222% (0.16 1.0 0.02 0.02) = 0.000% HA TRP 117 - HD3 PRO 17 65.29 +/-16.43 0.000% * 0.0462% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1359 (8.86, 4.63, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.902, support = 3.73, residual support = 11.2: O HN MET 18 - HA PRO 17 2.33 +/- 0.04 99.998% * 99.8879% (0.90 10.0 3.73 11.20) = 100.000% kept HN TYR 5 - HA PRO 17 15.69 +/- 0.59 0.001% * 0.0983% (0.89 1.0 0.02 0.02) = 0.000% HN THR 62 - HA PRO 17 18.24 +/- 2.41 0.001% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1360 (8.87, 1.98, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.16, residual support = 11.2: HN MET 18 - HG2 PRO 17 5.04 +/- 0.14 99.895% * 99.6205% (0.96 4.16 11.20) = 100.000% kept HN TYR 5 - HG2 PRO 17 16.18 +/- 1.05 0.105% * 0.3795% (0.76 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.02 A, kept. Peak 1361 (7.26, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 7.73, residual support = 155.4: QD PHE 16 - HD3 PRO 17 4.10 +/- 0.40 95.922% * 99.3280% (0.79 7.73 155.38) = 99.993% kept QE PHE 91 - HD3 PRO 17 17.52 +/- 5.42 2.687% * 0.2036% (0.63 0.02 0.02) = 0.006% HE1 HIS 80 - HD3 PRO 17 9.85 +/- 2.21 1.366% * 0.0822% (0.25 0.02 0.02) = 0.001% HN MET 46 - HD3 PRO 17 16.99 +/- 1.03 0.021% * 0.1402% (0.43 0.02 0.02) = 0.000% HN ASP- 63 - HD3 PRO 17 22.72 +/- 2.33 0.005% * 0.2459% (0.76 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1362 (7.62, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.532, support = 6.38, residual support = 155.4: HN PHE 16 - HD3 PRO 17 4.95 +/- 0.09 99.572% * 98.7691% (0.53 6.38 155.38) = 99.998% kept HD21 ASN 88 - HD3 PRO 17 17.81 +/- 4.70 0.144% * 0.4524% (0.78 0.02 0.02) = 0.001% HN TYR 77 - HD3 PRO 17 14.98 +/- 1.77 0.182% * 0.3473% (0.60 0.02 0.02) = 0.001% HE21 GLN 56 - HD3 PRO 17 20.28 +/- 4.43 0.066% * 0.1795% (0.31 0.02 0.02) = 0.000% HN ASP- 75 - HD3 PRO 17 19.03 +/- 1.50 0.036% * 0.2516% (0.43 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1363 (7.29, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.557, support = 7.72, residual support = 155.3: QD PHE 16 - HD2 PRO 17 4.63 +/- 0.28 86.419% * 98.8866% (0.56 7.73 155.38) = 99.933% kept HE1 HIS 80 - HD2 PRO 17 8.66 +/- 2.47 8.627% * 0.4432% (0.96 0.02 0.02) = 0.045% QE PHE 91 - HD2 PRO 17 16.62 +/- 5.58 4.944% * 0.3777% (0.82 0.02 0.02) = 0.022% HN ASP- 63 - HD2 PRO 17 22.09 +/- 2.42 0.010% * 0.2925% (0.64 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1364 (7.63, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 6.38, residual support = 155.4: HN PHE 16 - HD2 PRO 17 4.68 +/- 0.15 99.715% * 99.6217% (0.98 6.38 155.38) = 99.999% kept HD21 ASN 88 - HD2 PRO 17 16.76 +/- 4.58 0.158% * 0.2607% (0.82 0.02 0.02) = 0.000% HN TYR 77 - HD2 PRO 17 15.20 +/- 1.68 0.114% * 0.0695% (0.22 0.02 0.02) = 0.000% HN GLY 72 - HD2 PRO 17 21.60 +/- 1.84 0.012% * 0.0482% (0.15 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1365 (4.68, 4.68, 54.81 ppm): 2 diagonal assignments: * HA MET 18 - HA MET 18 (0.75) kept HA ARG+ 47 - HA ARG+ 47 (0.03) kept Peak 1366 (2.27, 4.68, 54.81 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 2.99, residual support = 44.4: HG2 GLU- 19 - HA MET 18 3.84 +/- 0.04 86.031% * 97.5610% (0.71 2.99 44.36) = 99.978% kept HB VAL 84 - HA ARG+ 47 5.63 +/- 0.81 12.039% * 0.1292% (0.14 0.02 36.16) = 0.019% HB2 GLN 49 - HA ARG+ 47 7.54 +/- 0.51 1.720% * 0.1185% (0.13 0.02 3.61) = 0.002% HB3 TYR 22 - HA MET 18 11.47 +/- 0.39 0.125% * 0.6766% (0.73 0.02 0.02) = 0.001% HB2 GLN 49 - HA MET 18 14.20 +/- 1.59 0.043% * 0.5987% (0.65 0.02 0.02) = 0.000% HB3 TYR 22 - HA ARG+ 47 14.68 +/- 0.68 0.029% * 0.1339% (0.14 0.02 0.02) = 0.000% HB VAL 84 - HA MET 18 19.45 +/- 1.43 0.006% * 0.6529% (0.71 0.02 0.02) = 0.000% HG2 GLU- 19 - HA ARG+ 47 18.02 +/- 1.08 0.008% * 0.1292% (0.14 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.33 A, kept. Peak 1367 (2.02, 4.68, 54.81 ppm): 28 chemical-shift based assignments, quality = 0.706, support = 3.31, residual support = 35.0: O T QB MET 18 - HA MET 18 2.56 +/- 0.05 88.564% * 98.7456% (0.71 10.0 10.00 3.31 35.01) = 99.996% kept HB ILE 9 - HA MET 18 5.01 +/- 1.49 4.302% * 0.0468% (0.33 1.0 1.00 0.02 37.98) = 0.002% HG3 MET 46 - HA ARG+ 47 5.02 +/- 1.02 3.505% * 0.0142% (0.10 1.0 1.00 0.02 74.53) = 0.001% HG3 GLU- 60 - HA ARG+ 47 6.46 +/- 2.31 2.262% * 0.0179% (0.13 1.0 1.00 0.02 0.29) = 0.000% HB2 GLU- 19 - HA MET 18 5.71 +/- 0.01 0.715% * 0.0232% (0.17 1.0 1.00 0.02 44.36) = 0.000% HG3 GLN 49 - HA ARG+ 47 6.93 +/- 1.46 0.540% * 0.0117% (0.08 1.0 1.00 0.02 3.61) = 0.000% HB ILE 79 - HA MET 18 9.90 +/- 0.79 0.030% * 0.1042% (0.74 1.0 1.00 0.02 0.02) = 0.000% T QB MET 18 - HA ARG+ 47 13.29 +/- 0.98 0.005% * 0.1954% (0.14 1.0 10.00 0.02 0.02) = 0.000% QG MET 96 - HA MET 18 20.61 +/- 6.00 0.005% * 0.0798% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA ARG+ 47 10.46 +/- 0.50 0.020% * 0.0206% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA MET 18 12.86 +/- 0.99 0.006% * 0.0633% (0.45 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA MET 18 21.86 +/- 6.95 0.004% * 0.1042% (0.74 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 18 13.55 +/- 1.19 0.005% * 0.0717% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA MET 18 23.10 +/- 6.64 0.002% * 0.0872% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA ARG+ 47 12.27 +/- 1.89 0.016% * 0.0093% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA MET 18 15.34 +/- 1.18 0.002% * 0.0591% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ARG+ 47 13.11 +/- 0.78 0.005% * 0.0125% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 18 19.32 +/- 2.44 0.001% * 0.0905% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 47 16.33 +/- 3.94 0.003% * 0.0158% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 47 18.36 +/- 4.49 0.002% * 0.0173% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA MET 18 26.10 +/- 8.38 0.001% * 0.0356% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA ARG+ 47 19.11 +/- 4.14 0.001% * 0.0206% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA MET 18 16.51 +/- 0.63 0.001% * 0.0161% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 47 14.36 +/- 1.18 0.003% * 0.0032% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA ARG+ 47 18.34 +/- 0.98 0.001% * 0.0046% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 47 24.60 +/- 4.27 0.000% * 0.0070% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA MET 18 56.69 +/-13.69 0.000% * 0.1023% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 47 55.42 +/-10.89 0.000% * 0.0202% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1368 (2.02, 2.58, 31.84 ppm): 14 chemical-shift based assignments, quality = 0.171, support = 3.0, residual support = 35.0: O T QB MET 18 - QG MET 18 2.08 +/- 0.03 97.438% * 97.7793% (0.17 10.0 10.00 3.00 35.01) = 99.988% kept T HB ILE 9 - QG MET 18 4.62 +/- 1.29 2.442% * 0.4634% (0.08 1.0 10.00 0.02 37.98) = 0.012% T HB ILE 79 - QG MET 18 10.07 +/- 0.80 0.009% * 1.0314% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 19 - QG MET 18 6.82 +/- 0.50 0.096% * 0.0230% (0.04 1.0 1.00 0.02 44.36) = 0.000% HB3 LYS+ 34 - QG MET 18 10.99 +/- 0.90 0.005% * 0.0627% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - QG MET 18 11.72 +/- 0.93 0.004% * 0.0710% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG MET 18 18.03 +/- 5.19 0.002% * 0.0790% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG MET 18 19.14 +/- 5.81 0.001% * 0.1031% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QG MET 18 14.64 +/- 1.10 0.001% * 0.0585% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG MET 18 20.27 +/- 5.65 0.001% * 0.0863% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QG MET 18 17.92 +/- 2.07 0.000% * 0.0897% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG MET 18 22.70 +/- 7.26 0.000% * 0.0353% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - QG MET 18 15.01 +/- 0.70 0.001% * 0.0159% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG MET 18 49.70 +/-12.11 0.000% * 0.1013% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.11, 2.58, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.169, support = 3.02, residual support = 10.1: HG3 LYS+ 20 - QG MET 18 4.61 +/- 0.50 30.531% * 28.2803% (0.17 3.00 8.80) = 64.864% kept QG2 THR 11 - QG MET 18 5.55 +/- 1.21 15.609% * 15.0633% (0.16 1.72 7.07) = 17.664% kept QG2 THR 10 - QG MET 18 7.28 +/- 0.99 4.436% * 44.0935% (0.16 4.99 19.97) = 14.694% kept HB3 LYS+ 20 - QG MET 18 6.93 +/- 0.54 2.670% * 12.0546% (0.13 1.70 8.80) = 2.418% kept QG2 THR 14 - QG MET 18 4.36 +/- 0.77 46.429% * 0.1028% (0.10 0.02 0.02) = 0.359% HG3 ARG+ 78 - QG MET 18 10.23 +/- 0.99 0.256% * 0.0803% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 32 - QG MET 18 14.06 +/- 1.05 0.038% * 0.1342% (0.12 0.02 0.02) = 0.000% QG2 THR 2 - QG MET 18 16.66 +/- 0.94 0.014% * 0.1106% (0.10 0.02 0.02) = 0.000% HB3 LEU 68 - QG MET 18 15.53 +/- 0.72 0.018% * 0.0803% (0.07 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.37 A, kept. Peak 1370 (0.84, 2.58, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.175, support = 4.05, residual support = 36.7: QG2 ILE 9 - QG MET 18 4.62 +/- 1.27 56.019% * 35.8309% (0.18 1.00 4.13 37.98) = 65.908% kept QD1 ILE 9 - QG MET 18 5.02 +/- 0.68 27.167% * 30.5095% (0.17 1.00 3.63 37.98) = 27.215% kept QG2 THR 10 - QG MET 18 7.28 +/- 0.99 6.691% * 31.0047% (0.13 1.00 4.99 19.97) = 6.811% kept QG2 VAL 39 - QG MET 18 6.87 +/- 1.17 4.764% * 0.1740% (0.18 1.00 0.02 0.02) = 0.027% QD2 LEU 37 - QG MET 18 7.54 +/- 1.64 3.044% * 0.1195% (0.12 1.00 0.02 0.02) = 0.012% T QD1 LEU 68 - QG MET 18 11.33 +/- 0.60 0.269% * 1.3297% (0.14 10.00 0.02 0.02) = 0.012% T QD1 LEU 7 - QG MET 18 9.60 +/- 0.42 0.664% * 0.3443% (0.04 10.00 0.02 0.02) = 0.008% QG2 ILE 79 - QG MET 18 8.83 +/- 0.66 1.147% * 0.1560% (0.16 1.00 0.02 0.02) = 0.006% QG2 VAL 84 - QG MET 18 13.30 +/- 0.84 0.088% * 0.1606% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QG MET 18 14.52 +/- 0.82 0.050% * 0.1725% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QG MET 18 13.40 +/- 0.65 0.085% * 0.0653% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG MET 18 18.51 +/- 0.93 0.014% * 0.1330% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 2 structures by 0.19 A, kept. Peak 1371 (1.02, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.943, support = 5.42, residual support = 19.4: T QG2 THR 10 - QB MET 18 6.27 +/- 1.16 14.226% * 97.7126% (0.96 10.00 5.59 19.97) = 96.939% kept T QG1 VAL 38 - QB MET 18 4.44 +/- 0.91 78.590% * 0.5534% (0.54 10.00 0.02 0.02) = 3.033% kept QG1 VAL 43 - QB MET 18 6.83 +/- 0.80 7.075% * 0.0438% (0.43 1.00 0.02 0.02) = 0.022% T QG2 THR 62 - QB MET 18 14.97 +/- 2.08 0.099% * 0.9433% (0.92 10.00 0.02 0.02) = 0.007% T QG2 THR 106 - QB MET 18 28.36 +/- 7.80 0.009% * 0.7470% (0.73 10.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 4 structures by 0.54 A, kept. Peak 1372 (1.09, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.754, support = 2.24, residual support = 9.38: T HG3 LYS+ 20 - QB MET 18 3.03 +/- 0.47 79.156% * 29.0926% (0.73 10.00 1.93 8.80) = 81.099% kept T QG2 THR 11 - QB MET 18 4.75 +/- 1.02 9.863% * 34.1656% (0.83 10.00 2.37 7.07) = 11.868% kept T QG2 THR 10 - QB MET 18 6.27 +/- 1.16 5.443% * 36.6841% (0.89 10.00 5.59 19.97) = 7.031% kept HB3 LYS+ 20 - QB MET 18 5.31 +/- 0.31 3.662% * 0.0078% (0.19 1.00 0.02 8.80) = 0.001% QB ALA 81 - QB MET 18 6.34 +/- 0.94 1.852% * 0.0110% (0.27 1.00 0.02 0.02) = 0.001% HG3 LYS+ 32 - QB MET 18 12.23 +/- 1.06 0.024% * 0.0390% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 1373 (0.84, 2.03, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.789, support = 3.03, residual support = 37.0: T QG2 ILE 9 - QB MET 18 3.27 +/- 1.13 57.790% * 37.0550% (0.83 10.00 2.76 37.98) = 62.451% kept T QD1 ILE 9 - QB MET 18 3.33 +/- 0.77 33.981% * 32.6465% (0.73 10.00 3.15 37.98) = 32.353% kept T QG2 THR 10 - QB MET 18 6.27 +/- 1.16 6.000% * 29.6545% (0.66 10.00 5.59 19.97) = 5.189% kept T QG2 ILE 79 - QB MET 18 7.26 +/- 0.55 0.517% * 0.4272% (0.96 10.00 0.02 0.02) = 0.006% QG2 VAL 39 - QB MET 18 6.40 +/- 1.14 1.102% * 0.0383% (0.86 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - QB MET 18 7.15 +/- 1.43 0.453% * 0.0176% (0.39 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - QB MET 18 9.76 +/- 0.52 0.085% * 0.0208% (0.47 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QB MET 18 12.22 +/- 0.86 0.020% * 0.0426% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QB MET 18 13.50 +/- 0.87 0.010% * 0.0357% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - QB MET 18 13.40 +/- 1.47 0.017% * 0.0132% (0.30 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QB MET 18 11.95 +/- 0.55 0.022% * 0.0075% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 71 - QB MET 18 16.55 +/- 0.86 0.004% * 0.0412% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.02 A, kept. Peak 1374 (0.73, 4.68, 54.81 ppm): 16 chemical-shift based assignments, quality = 0.0838, support = 3.29, residual support = 22.8: T QD1 LEU 61 - HA ARG+ 47 4.96 +/- 1.95 51.104% * 19.3530% (0.03 10.00 1.40 3.88) = 50.723% kept QG2 ILE 48 - HA ARG+ 47 5.32 +/- 0.45 19.953% * 32.9310% (0.09 1.00 6.86 56.11) = 33.699% kept QG2 THR 10 - HA MET 18 8.39 +/- 1.42 5.553% * 28.1640% (0.29 1.00 1.84 19.97) = 8.021% kept QG2 THR 10 - HA ARG+ 47 6.57 +/- 1.15 11.737% * 7.6469% (0.06 1.00 2.52 6.61) = 4.603% kept QD2 LEU 35 - HA MET 18 6.88 +/- 1.02 6.094% * 9.3416% (0.51 1.00 0.34 0.02) = 2.919% kept QD1 ILE 79 - HA ARG+ 47 7.75 +/- 0.50 2.099% * 0.0771% (0.07 1.00 0.02 0.02) = 0.008% QD1 LEU 57 - HA ARG+ 47 7.77 +/- 1.02 1.967% * 0.0771% (0.07 1.00 0.02 0.02) = 0.008% QD1 ILE 79 - HA MET 18 10.98 +/- 0.69 0.243% * 0.3895% (0.36 1.00 0.02 0.02) = 0.005% QG2 ILE 48 - HA MET 18 12.07 +/- 0.90 0.152% * 0.4853% (0.45 1.00 0.02 0.02) = 0.004% QG2 VAL 73 - HA MET 18 11.49 +/- 0.85 0.196% * 0.3587% (0.33 1.00 0.02 0.02) = 0.004% QD2 LEU 35 - HA ARG+ 47 9.75 +/- 0.53 0.519% * 0.1088% (0.10 1.00 0.02 0.02) = 0.003% QG2 VAL 4 - HA MET 18 13.86 +/- 0.71 0.055% * 0.3895% (0.36 1.00 0.02 0.02) = 0.001% QD1 LEU 57 - HA MET 18 16.14 +/- 1.89 0.052% * 0.3895% (0.36 1.00 0.02 0.02) = 0.001% QG2 VAL 73 - HA ARG+ 47 10.84 +/- 0.74 0.235% * 0.0710% (0.07 1.00 0.02 0.02) = 0.001% QD1 LEU 61 - HA MET 18 15.52 +/- 1.69 0.034% * 0.1401% (0.13 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA ARG+ 47 18.76 +/- 0.58 0.009% * 0.0771% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 1 structures by 0.34 A, kept. Peak 1375 (0.88, 4.68, 54.81 ppm): 14 chemical-shift based assignments, quality = 0.416, support = 2.0, residual support = 13.7: QG2 THR 10 - HA MET 18 8.39 +/- 1.42 7.751% * 75.1703% (0.61 1.84 19.97) = 55.766% kept QG2 THR 10 - HA ARG+ 47 6.57 +/- 1.15 19.882% * 20.4096% (0.12 2.52 6.61) = 38.836% kept QG2 VAL 38 - HA MET 18 5.16 +/- 1.19 67.906% * 0.8074% (0.60 0.02 0.02) = 5.247% kept QD1 LEU 7 - HA MET 18 9.64 +/- 0.54 1.112% * 0.8074% (0.60 0.02 0.02) = 0.086% QD2 LEU 37 - HA MET 18 10.06 +/- 1.68 1.129% * 0.2803% (0.21 0.02 0.02) = 0.030% QD1 LEU 50 - HA MET 18 13.60 +/- 0.73 0.138% * 0.5709% (0.42 0.02 0.02) = 0.008% QD1 LEU 68 - HA MET 18 11.92 +/- 0.64 0.333% * 0.2245% (0.17 0.02 0.02) = 0.007% QD1 LEU 7 - HA ARG+ 47 11.35 +/- 0.78 0.425% * 0.1598% (0.12 0.02 0.02) = 0.006% QD1 LEU 50 - HA ARG+ 47 10.65 +/- 0.40 0.574% * 0.1130% (0.08 0.02 0.02) = 0.006% QG2 VAL 38 - HA ARG+ 47 12.21 +/- 0.76 0.279% * 0.1598% (0.12 0.02 0.02) = 0.004% QD1 LEU 68 - HA ARG+ 47 11.99 +/- 0.61 0.313% * 0.0444% (0.03 0.02 0.02) = 0.001% QD2 LEU 37 - HA ARG+ 47 13.86 +/- 1.21 0.157% * 0.0555% (0.04 0.02 0.02) = 0.001% QG1 VAL 114 - HA MET 18 47.10 +/-11.75 0.000% * 0.9994% (0.74 0.02 0.02) = 0.000% QG1 VAL 114 - HA ARG+ 47 46.01 +/- 9.30 0.001% * 0.1978% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 7 structures by 0.71 A, kept. Peak 1376 (4.67, 2.03, 36.04 ppm): 7 chemical-shift based assignments, quality = 0.692, support = 3.32, residual support = 34.9: O T HA MET 18 - QB MET 18 2.56 +/- 0.05 92.727% * 92.3340% (0.69 10.0 10.00 3.31 35.01) = 99.446% kept HA PRO 17 - QB MET 18 3.93 +/- 0.13 7.222% * 6.6058% (0.24 1.0 1.00 4.17 11.20) = 0.554% kept T HA ARG+ 47 - QB MET 18 13.29 +/- 0.98 0.005% * 0.7712% (0.58 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 15 - QB MET 18 9.39 +/- 0.50 0.040% * 0.0196% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LEU 61 - QB MET 18 16.04 +/- 1.09 0.002% * 0.1062% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - QB MET 18 16.19 +/- 0.81 0.002% * 0.1062% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - QB MET 18 16.01 +/- 0.60 0.002% * 0.0570% (0.43 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.58, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.131, support = 6.73, residual support = 44.4: HN GLU- 19 - QG MET 18 3.74 +/- 0.38 97.879% * 99.6393% (0.13 6.73 44.36) = 99.994% kept HN GLU- 94 - QG MET 18 18.53 +/- 5.29 2.113% * 0.2801% (0.12 0.02 0.02) = 0.006% HN LEU 57 - QG MET 18 19.35 +/- 1.89 0.008% * 0.0807% (0.04 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 1378 (8.86, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.174, support = 3.73, residual support = 35.0: HN MET 18 - QG MET 18 3.71 +/- 0.27 99.947% * 99.3739% (0.17 3.73 35.01) = 100.000% kept HN TYR 5 - QG MET 18 13.66 +/- 0.42 0.045% * 0.5409% (0.18 0.02 0.02) = 0.000% HN THR 62 - QG MET 18 18.58 +/- 1.70 0.008% * 0.0851% (0.03 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 1379 (8.59, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.92, residual support = 44.4: HN GLU- 19 - QB MET 18 3.57 +/- 0.22 99.730% * 99.5829% (0.92 5.92 44.36) = 100.000% kept HN GLU- 94 - QB MET 18 17.73 +/- 4.45 0.236% * 0.1308% (0.36 0.02 0.02) = 0.000% HN LEU 61 - QB MET 18 15.37 +/- 1.76 0.022% * 0.0690% (0.19 0.02 0.02) = 0.000% HN LEU 57 - QB MET 18 17.99 +/- 1.62 0.008% * 0.1562% (0.43 0.02 0.02) = 0.000% HN MET 1 - QB MET 18 21.23 +/- 1.66 0.003% * 0.0610% (0.17 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.20 A, kept. Peak 1380 (8.86, 2.03, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.73, residual support = 35.0: O HN MET 18 - QB MET 18 2.40 +/- 0.12 99.992% * 99.8826% (0.92 10.0 3.73 35.01) = 100.000% kept HN TYR 5 - QB MET 18 12.02 +/- 0.38 0.007% * 0.1014% (0.94 1.0 0.02 0.02) = 0.000% HN THR 62 - QB MET 18 16.74 +/- 1.70 0.001% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1381 (9.12, 2.03, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.731, support = 2.73, residual support = 38.0: HN ILE 9 - QB MET 18 3.38 +/- 0.32 99.960% * 99.4597% (0.73 2.73 37.98) = 100.000% kept HN ILE 48 - QB MET 18 12.92 +/- 0.82 0.040% * 0.5403% (0.54 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1382 (8.58, 4.68, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 5.44, residual support = 44.4: O HN GLU- 19 - HA MET 18 2.21 +/- 0.04 99.962% * 99.8345% (0.54 10.0 5.44 44.36) = 100.000% kept HN GLU- 94 - HA MET 18 21.15 +/- 5.90 0.023% * 0.0944% (0.51 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HA ARG+ 47 14.16 +/- 4.82 0.012% * 0.0187% (0.10 1.0 0.02 0.02) = 0.000% HN LEU 57 - HA ARG+ 47 13.47 +/- 0.75 0.002% * 0.0054% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HA ARG+ 47 17.41 +/- 0.93 0.000% * 0.0198% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 57 - HA MET 18 20.04 +/- 2.22 0.000% * 0.0272% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1383 (8.87, 4.68, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 4.06, residual support = 35.0: O HN MET 18 - HA MET 18 2.91 +/- 0.01 99.980% * 99.8825% (0.73 10.0 4.06 35.01) = 100.000% kept HN TYR 5 - HA MET 18 14.08 +/- 0.42 0.008% * 0.0816% (0.60 1.0 0.02 0.02) = 0.000% HN MET 18 - HA ARG+ 47 13.80 +/- 1.16 0.010% * 0.0198% (0.14 1.0 0.02 0.02) = 0.000% HN TYR 5 - HA ARG+ 47 17.87 +/- 0.57 0.002% * 0.0161% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1384 (1.94, 2.00, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.906, support = 3.04, residual support = 108.7: O T HB3 GLU- 19 - HB2 GLU- 19 1.75 +/- 0.00 93.510% * 83.6272% (0.92 10.0 10.00 3.00 108.51) = 98.753% kept O HB2 MET 46 - HG3 MET 46 2.82 +/- 0.26 6.484% * 15.2307% (0.17 10.0 1.00 5.91 119.85) = 1.247% kept T QB GLU- 94 - HB2 GLU- 19 21.36 +/- 5.51 0.003% * 0.2956% (0.32 1.0 10.00 0.02 0.02) = 0.000% T QB GLU- 94 - HG3 MET 46 13.60 +/- 3.46 0.002% * 0.1523% (0.17 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 19 - HG3 MET 46 16.20 +/- 1.43 0.000% * 0.4309% (0.47 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 MET 46 14.20 +/- 2.06 0.000% * 0.0431% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 19 16.17 +/- 1.18 0.000% * 0.0836% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 MET 46 16.01 +/- 3.50 0.001% * 0.0111% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HB2 GLU- 19 16.04 +/- 1.21 0.000% * 0.0296% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HB2 GLU- 19 19.82 +/- 1.85 0.000% * 0.0491% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 MET 46 19.00 +/- 1.10 0.000% * 0.0253% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLU- 19 21.33 +/- 1.90 0.000% * 0.0216% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1385 (4.95, 2.00, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.949, support = 4.9, residual support = 108.5: O T HA GLU- 19 - HB2 GLU- 19 2.50 +/- 0.02 97.175% * 99.2462% (0.95 10.0 10.00 4.90 108.51) = 99.998% kept HA ASP- 6 - HB2 GLU- 19 5.36 +/- 0.74 1.498% * 0.0642% (0.61 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HG3 MET 46 5.69 +/- 1.11 1.319% * 0.0494% (0.47 1.0 1.00 0.02 15.68) = 0.001% T HA GLU- 19 - HG3 MET 46 13.81 +/- 1.40 0.004% * 0.5114% (0.49 1.0 10.00 0.02 0.02) = 0.000% HA ILE 48 - HB2 GLU- 19 14.40 +/- 0.99 0.003% * 0.0958% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 6 - HG3 MET 46 16.34 +/- 1.31 0.001% * 0.0331% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1386 (2.00, 1.93, 30.54 ppm): 24 chemical-shift based assignments, quality = 0.915, support = 3.0, residual support = 108.5: O T HB2 GLU- 19 - HB3 GLU- 19 1.75 +/- 0.00 99.740% * 98.2383% (0.92 10.0 10.00 3.00 108.51) = 100.000% kept HB ILE 9 - HB3 GLU- 19 7.66 +/- 1.24 0.022% * 0.0998% (0.93 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HB3 GLU- 19 5.56 +/- 0.21 0.101% * 0.0201% (0.19 1.0 1.00 0.02 44.36) = 0.000% HG2 PRO 17 - HB3 GLU- 19 7.31 +/- 0.76 0.024% * 0.0456% (0.43 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 19 - QB GLU- 94 21.36 +/- 5.51 0.003% * 0.1240% (0.12 1.0 10.00 0.02 0.02) = 0.000% QB MET 18 - QB GLU- 94 16.04 +/- 4.48 0.082% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% T HG3 MET 46 - QB GLU- 94 13.60 +/- 3.46 0.002% * 0.1073% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HG3 MET 46 - HB3 GLU- 19 16.20 +/- 1.43 0.000% * 0.8503% (0.79 1.0 10.00 0.02 0.02) = 0.000% HB ILE 79 - HB3 GLU- 19 9.65 +/- 1.03 0.004% * 0.0314% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - QB GLU- 94 16.63 +/- 4.03 0.007% * 0.0126% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HB3 GLU- 19 13.68 +/- 0.93 0.000% * 0.0913% (0.85 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLU- 19 23.29 +/- 7.76 0.001% * 0.0314% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - QB GLU- 94 18.61 +/- 6.12 0.007% * 0.0058% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QB GLU- 94 15.91 +/- 6.72 0.004% * 0.0083% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HB3 GLU- 19 15.85 +/- 0.66 0.000% * 0.0913% (0.85 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HB3 GLU- 19 27.49 +/- 9.05 0.000% * 0.1018% (0.95 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QB GLU- 94 11.39 +/- 1.53 0.002% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QB GLU- 94 17.08 +/- 4.37 0.000% * 0.0115% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HB3 GLU- 19 20.01 +/- 2.28 0.000% * 0.0659% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - QB GLU- 94 18.57 +/- 5.26 0.000% * 0.0115% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QB GLU- 94 17.57 +/- 2.81 0.000% * 0.0128% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - QB GLU- 94 17.37 +/- 3.44 0.000% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLU- 19 58.21 +/-14.04 0.000% * 0.0254% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QB GLU- 94 46.15 +/- 6.13 0.000% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1387 (4.95, 1.93, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.9, residual support = 108.5: O T HA GLU- 19 - HB3 GLU- 19 2.78 +/- 0.30 99.255% * 99.6568% (0.90 10.0 10.00 4.90 108.51) = 99.999% kept HA ASP- 6 - HB3 GLU- 19 6.87 +/- 0.67 0.696% * 0.0880% (0.79 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 19 - QB GLU- 94 19.67 +/- 5.03 0.029% * 0.1258% (0.11 1.0 10.00 0.02 0.02) = 0.000% HA ILE 48 - HB3 GLU- 19 14.73 +/- 1.12 0.005% * 0.1051% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - QB GLU- 94 14.87 +/- 3.55 0.014% * 0.0133% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 6 - QB GLU- 94 21.62 +/- 4.20 0.001% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1388 (2.19, 2.27, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 3.31, residual support = 108.5: O T HG3 GLU- 19 - HG2 GLU- 19 1.75 +/- 0.00 99.903% * 97.4746% (0.97 10.0 10.00 3.31 108.51) = 100.000% kept QG GLU- 98 - HG2 GLU- 19 22.53 +/- 8.36 0.095% * 0.0882% (0.88 1.0 1.00 0.02 0.02) = 0.000% T QG GLU- 101 - HG2 GLU- 19 25.69 +/- 9.97 0.001% * 0.9303% (0.93 1.0 10.00 0.02 0.02) = 0.000% T HG2 GLU- 3 - HG2 GLU- 19 18.80 +/- 1.18 0.000% * 0.9640% (0.96 1.0 10.00 0.02 0.02) = 0.000% HG LEU 68 - HG2 GLU- 19 14.44 +/- 1.32 0.000% * 0.0981% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 19 14.69 +/- 0.90 0.000% * 0.0975% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG2 GLU- 19 15.94 +/- 0.52 0.000% * 0.0981% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 19 20.02 +/- 4.23 0.000% * 0.0981% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 GLU- 19 16.16 +/- 0.99 0.000% * 0.0517% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 19 16.68 +/- 1.33 0.000% * 0.0517% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HG2 GLU- 19 16.48 +/- 1.44 0.000% * 0.0304% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 19 15.85 +/- 0.40 0.000% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1389 (2.27, 2.19, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 3.31, residual support = 108.5: O T HG2 GLU- 19 - HG3 GLU- 19 1.75 +/- 0.00 99.993% * 99.0496% (0.97 10.0 10.00 3.31 108.51) = 100.000% kept HB3 TYR 22 - HG3 GLU- 19 9.92 +/- 0.45 0.003% * 0.0800% (0.78 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 19 - QG GLU- 101 25.69 +/- 9.97 0.001% * 0.1960% (0.19 1.0 10.00 0.02 0.02) = 0.000% HB3 TYR 22 - HG2 GLU- 3 10.42 +/- 1.10 0.003% * 0.0332% (0.33 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 19 - HG2 GLU- 3 18.80 +/- 1.18 0.000% * 0.4106% (0.40 1.0 10.00 0.02 0.02) = 0.000% HB2 GLN 49 - HG3 GLU- 19 14.95 +/- 2.28 0.000% * 0.0606% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HG3 GLU- 19 22.27 +/- 1.54 0.000% * 0.0726% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - QG GLU- 101 21.81 +/- 4.87 0.000% * 0.0144% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - QG GLU- 101 24.86 +/- 6.27 0.000% * 0.0120% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - QG GLU- 101 24.40 +/- 6.28 0.000% * 0.0158% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - HG2 GLU- 3 21.31 +/- 0.96 0.000% * 0.0251% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HG2 GLU- 3 28.06 +/- 1.87 0.000% * 0.0301% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1390 (4.95, 2.19, 36.04 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.9, residual support = 108.5: O T HA GLU- 19 - HG3 GLU- 19 3.30 +/- 0.57 97.852% * 98.9665% (0.98 10.0 10.00 4.90 108.51) = 99.999% kept HA ASP- 6 - HG3 GLU- 19 6.74 +/- 0.76 1.939% * 0.0640% (0.63 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 19 - QG GLU- 101 24.80 +/- 8.96 0.049% * 0.1959% (0.19 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 19 - HG2 GLU- 3 16.69 +/- 1.09 0.009% * 0.4103% (0.41 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 6 - HG2 GLU- 3 11.26 +/- 0.77 0.105% * 0.0265% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG3 GLU- 19 14.60 +/- 1.45 0.015% * 0.0955% (0.95 1.0 1.00 0.02 0.02) = 0.000% T HA ILE 48 - QG GLU- 101 22.88 +/- 4.99 0.005% * 0.1890% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 6 - QG GLU- 101 26.10 +/- 8.44 0.022% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 GLU- 3 19.29 +/- 1.12 0.004% * 0.0396% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.95, 2.27, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 108.5: O T HA GLU- 19 - HG2 GLU- 19 3.09 +/- 0.46 99.507% * 99.8391% (0.98 10.0 10.00 5.25 108.51) = 100.000% kept HA ASP- 6 - HG2 GLU- 19 7.87 +/- 0.69 0.481% * 0.0646% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 GLU- 19 14.36 +/- 1.20 0.011% * 0.0964% (0.95 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1392 (8.58, 2.19, 36.04 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 7.08, residual support = 108.5: HN GLU- 19 - HG3 GLU- 19 3.61 +/- 0.18 99.820% * 99.3703% (0.82 7.08 108.51) = 100.000% kept HN GLU- 94 - HG3 GLU- 19 23.61 +/- 6.00 0.092% * 0.1904% (0.55 0.02 0.02) = 0.000% HN GLU- 19 - QG GLU- 101 25.02 +/- 9.51 0.038% * 0.0556% (0.16 0.02 0.02) = 0.000% HN GLU- 94 - QG GLU- 101 16.13 +/- 2.99 0.034% * 0.0377% (0.11 0.02 0.02) = 0.000% HN LEU 57 - HG3 GLU- 19 19.52 +/- 2.68 0.007% * 0.0935% (0.27 0.02 0.02) = 0.000% HN GLU- 19 - HG2 GLU- 3 19.14 +/- 1.16 0.005% * 0.1164% (0.34 0.02 0.02) = 0.000% HN LEU 57 - HG2 GLU- 3 23.01 +/- 1.67 0.002% * 0.0388% (0.11 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLU- 3 28.88 +/- 5.37 0.001% * 0.0789% (0.23 0.02 0.02) = 0.000% HN LEU 57 - QG GLU- 101 28.93 +/- 6.53 0.002% * 0.0185% (0.05 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 1393 (8.73, 2.19, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 7.21, residual support = 86.8: HN LYS+ 20 - HG3 GLU- 19 4.79 +/- 0.04 99.594% * 99.4377% (0.96 7.21 86.75) = 100.000% kept HN LYS+ 32 - HG3 GLU- 19 15.63 +/- 0.72 0.085% * 0.2440% (0.85 0.02 0.02) = 0.000% HN LYS+ 20 - HG2 GLU- 3 15.21 +/- 1.13 0.109% * 0.1143% (0.40 0.02 0.02) = 0.000% HN LYS+ 32 - HG2 GLU- 3 16.21 +/- 1.74 0.085% * 0.1012% (0.35 0.02 0.02) = 0.000% HN LYS+ 20 - QG GLU- 101 24.37 +/- 8.00 0.098% * 0.0546% (0.19 0.02 0.02) = 0.000% HN LYS+ 32 - QG GLU- 101 21.44 +/- 4.44 0.030% * 0.0483% (0.17 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.36 A, kept. Peak 1394 (8.59, 2.27, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 7.73, residual support = 108.5: HN GLU- 19 - HG2 GLU- 19 2.16 +/- 0.23 99.988% * 99.6600% (0.97 7.73 108.51) = 100.000% kept HN GLU- 94 - HG2 GLU- 19 22.89 +/- 6.20 0.011% * 0.0803% (0.30 0.02 0.02) = 0.000% HN LEU 57 - HG2 GLU- 19 19.71 +/- 2.46 0.000% * 0.1369% (0.52 0.02 0.02) = 0.000% HN LEU 61 - HG2 GLU- 19 18.94 +/- 2.11 0.000% * 0.0649% (0.24 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 19 22.82 +/- 2.03 0.000% * 0.0579% (0.22 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1395 (8.73, 2.27, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 7.21, residual support = 86.8: HN LYS+ 20 - HG2 GLU- 19 4.87 +/- 0.03 99.903% * 99.7552% (0.96 7.21 86.75) = 100.000% kept HN LYS+ 32 - HG2 GLU- 19 15.58 +/- 0.68 0.097% * 0.2448% (0.85 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.50 A, kept. Peak 1396 (8.73, 1.93, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 7.21, residual support = 86.8: HN LYS+ 20 - HB3 GLU- 19 4.46 +/- 0.04 98.675% * 99.6896% (0.93 7.21 86.75) = 99.999% kept HN LYS+ 20 - QB GLU- 94 19.38 +/- 4.51 0.640% * 0.0349% (0.12 0.02 0.02) = 0.000% HN LYS+ 32 - QB GLU- 94 15.02 +/- 4.94 0.630% * 0.0309% (0.10 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 GLU- 19 15.67 +/- 0.82 0.056% * 0.2446% (0.82 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.30 A, kept. Peak 1397 (8.59, 1.93, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.914, support = 6.99, residual support = 105.7: O HN GLU- 19 - HB3 GLU- 19 2.54 +/- 0.16 56.778% * 96.0738% (0.94 10.0 7.08 108.51) = 97.111% kept O HN GLU- 94 - QB GLU- 94 2.69 +/- 0.35 42.986% * 3.7752% (0.04 10.0 3.95 10.75) = 2.889% kept HN GLU- 19 - QB GLU- 94 20.07 +/- 5.83 0.214% * 0.0121% (0.12 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HB3 GLU- 19 23.60 +/- 6.03 0.002% * 0.0299% (0.29 1.0 0.02 0.02) = 0.000% HN LEU 61 - QB GLU- 94 15.72 +/- 6.07 0.017% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% HN LEU 57 - HB3 GLU- 19 19.90 +/- 2.07 0.000% * 0.0510% (0.50 1.0 0.02 0.02) = 0.000% HN LEU 61 - HB3 GLU- 19 19.06 +/- 2.10 0.000% * 0.0242% (0.24 1.0 0.02 0.02) = 0.000% HN LEU 57 - QB GLU- 94 20.34 +/- 4.94 0.001% * 0.0064% (0.06 1.0 0.02 0.02) = 0.000% HN MET 1 - HB3 GLU- 19 21.82 +/- 2.01 0.000% * 0.0216% (0.21 1.0 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 94 28.79 +/- 5.66 0.000% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1398 (8.60, 2.00, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 7.0, residual support = 107.5: O HN GLU- 19 - HB2 GLU- 19 3.58 +/- 0.04 64.668% * 97.5255% (0.88 10.0 7.04 108.51) = 98.846% kept HN VAL 82 - HG3 MET 46 4.09 +/- 0.61 35.010% * 2.1021% (0.12 1.0 3.10 18.47) = 1.153% kept HN LEU 61 - HG3 MET 46 10.23 +/- 1.99 0.280% * 0.0286% (0.26 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HG3 MET 46 14.69 +/- 1.21 0.015% * 0.0503% (0.45 1.0 0.02 0.02) = 0.000% HN LEU 57 - HG3 MET 46 16.55 +/- 0.99 0.007% * 0.0455% (0.41 1.0 0.02 0.02) = 0.000% HN VAL 82 - HB2 GLU- 19 15.83 +/- 1.14 0.010% * 0.0263% (0.24 1.0 0.02 0.02) = 0.000% HN LEU 57 - HB2 GLU- 19 19.53 +/- 1.75 0.003% * 0.0882% (0.79 1.0 0.02 0.02) = 0.000% HN LEU 61 - HB2 GLU- 19 18.44 +/- 1.99 0.004% * 0.0556% (0.50 1.0 0.02 0.02) = 0.000% HN MET 1 - HB2 GLU- 19 20.44 +/- 1.97 0.003% * 0.0514% (0.46 1.0 0.02 0.02) = 0.000% HN MET 1 - HG3 MET 46 26.77 +/- 2.73 0.000% * 0.0265% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.04 A, kept. Peak 1399 (8.74, 2.00, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 8.4, residual support = 86.7: HN LYS+ 20 - HB2 GLU- 19 3.75 +/- 0.08 93.469% * 99.4986% (0.90 8.40 86.75) = 99.991% kept HN LYS+ 32 - HG3 MET 46 7.82 +/- 2.63 6.450% * 0.1290% (0.49 0.02 5.15) = 0.009% HN LYS+ 20 - HG3 MET 46 13.19 +/- 1.41 0.057% * 0.1220% (0.46 0.02 0.02) = 0.000% HN LYS+ 32 - HB2 GLU- 19 15.04 +/- 0.78 0.023% * 0.2503% (0.95 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1400 (8.74, 4.94, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.744, support = 8.28, residual support = 86.8: O HN LYS+ 20 - HA GLU- 19 2.21 +/- 0.01 99.997% * 99.8944% (0.74 10.0 8.28 86.75) = 100.000% kept HN LYS+ 32 - HA GLU- 19 13.09 +/- 0.81 0.003% * 0.1056% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.34, 1.12, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.832, support = 5.21, residual support = 194.4: O HB2 LYS+ 20 - HB3 LYS+ 20 1.75 +/- 0.00 91.129% * 66.5386% (0.85 10.0 5.13 194.37) = 95.404% kept O HG2 LYS+ 20 - HB3 LYS+ 20 2.61 +/- 0.15 8.841% * 33.0421% (0.42 10.0 6.75 194.37) = 4.596% kept HB3 LEU 35 - HB3 LYS+ 20 7.77 +/- 0.90 0.016% * 0.0609% (0.78 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HB3 LYS+ 20 8.01 +/- 0.57 0.011% * 0.0330% (0.42 1.0 0.02 17.61) = 0.000% QG2 THR 10 - HB3 LYS+ 20 10.03 +/- 0.70 0.003% * 0.0202% (0.26 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HB3 LYS+ 20 14.47 +/- 0.85 0.000% * 0.0665% (0.85 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 20 16.75 +/- 0.93 0.000% * 0.0408% (0.52 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB3 LYS+ 20 17.39 +/- 1.16 0.000% * 0.0493% (0.63 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB3 LYS+ 20 17.69 +/- 0.87 0.000% * 0.0384% (0.49 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB3 LYS+ 20 38.52 +/- 9.94 0.000% * 0.0493% (0.63 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB3 LYS+ 20 65.78 +/-12.67 0.000% * 0.0609% (0.78 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1402 (1.32, 1.11, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.738, support = 6.13, residual support = 194.4: O HG2 LYS+ 20 - HG3 LYS+ 20 1.75 +/- 0.00 91.187% * 81.9950% (0.75 10.0 6.10 194.37) = 97.983% kept O HB2 LYS+ 20 - HG3 LYS+ 20 2.61 +/- 0.14 8.757% * 17.5782% (0.16 10.0 7.58 194.37) = 2.017% kept HB3 LYS+ 21 - HG3 LYS+ 20 7.41 +/- 0.59 0.018% * 0.0742% (0.68 1.0 0.02 120.50) = 0.000% HB3 LEU 35 - HG3 LYS+ 20 8.01 +/- 0.96 0.014% * 0.0467% (0.43 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - HG3 LYS+ 20 7.46 +/- 0.52 0.017% * 0.0156% (0.14 1.0 0.02 120.50) = 0.000% QG2 THR 10 - HG3 LYS+ 20 9.18 +/- 0.87 0.006% * 0.0314% (0.29 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HG3 LYS+ 20 13.04 +/- 1.24 0.001% * 0.0398% (0.36 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HG3 LYS+ 20 21.11 +/- 4.20 0.000% * 0.0365% (0.33 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG3 LYS+ 20 18.20 +/- 1.15 0.000% * 0.0770% (0.70 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 20 17.19 +/- 1.23 0.000% * 0.0412% (0.38 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HG3 LYS+ 20 16.22 +/- 0.89 0.000% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG3 LYS+ 20 65.74 +/-13.04 0.000% * 0.0467% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1403 (1.51, 1.11, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.782, support = 2.5, residual support = 26.7: HG12 ILE 9 - HG3 LYS+ 20 3.31 +/- 0.53 97.896% * 48.5778% (0.78 2.49 26.00) = 99.256% kept QD LYS+ 21 - HG3 LYS+ 20 8.09 +/- 0.64 0.713% * 49.8067% (0.53 3.81 120.50) = 0.741% kept HB2 LYS+ 21 - HG3 LYS+ 20 7.15 +/- 0.42 1.285% * 0.0900% (0.18 0.02 120.50) = 0.002% QD LYS+ 32 - HG3 LYS+ 20 13.04 +/- 0.81 0.039% * 0.3505% (0.70 0.02 0.02) = 0.000% QG LYS+ 33 - HG3 LYS+ 20 12.73 +/- 0.87 0.045% * 0.2934% (0.59 0.02 0.02) = 0.000% HB3 ARG+ 47 - HG3 LYS+ 20 16.55 +/- 1.49 0.011% * 0.3375% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 20 17.19 +/- 1.23 0.007% * 0.3440% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 66 - HG3 LYS+ 20 19.25 +/- 1.27 0.004% * 0.0623% (0.13 0.02 0.02) = 0.000% QD LYS+ 118 - HG3 LYS+ 20 61.36 +/-12.26 0.000% * 0.1378% (0.28 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.04 A, kept. Peak 1404 (1.78, 1.11, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.805, support = 6.3, residual support = 194.4: O HD2 LYS+ 20 - HG3 LYS+ 20 2.52 +/- 0.20 99.966% * 99.6568% (0.81 10.0 6.30 194.37) = 100.000% kept QB ARG+ 78 - HG3 LYS+ 20 10.64 +/- 1.36 0.023% * 0.0176% (0.14 1.0 0.02 0.02) = 0.000% QB GLU- 3 - HG3 LYS+ 20 15.19 +/- 0.38 0.002% * 0.0928% (0.75 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 LYS+ 20 13.36 +/- 1.80 0.007% * 0.0224% (0.18 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 LYS+ 20 17.53 +/- 1.91 0.001% * 0.0902% (0.73 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 LYS+ 20 19.32 +/- 1.96 0.001% * 0.1003% (0.81 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 20 38.09 +/- 9.77 0.000% * 0.0199% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1405 (2.02, 1.11, 25.04 ppm): 14 chemical-shift based assignments, quality = 0.74, support = 1.91, residual support = 9.16: T QB MET 18 - HG3 LYS+ 20 3.03 +/- 0.47 88.414% * 74.8355% (0.75 10.00 1.93 8.80) = 97.565% kept T HB ILE 9 - HG3 LYS+ 20 4.72 +/- 0.81 8.595% * 17.5237% (0.40 10.00 0.86 26.00) = 2.221% kept HB2 GLU- 19 - HG3 LYS+ 20 5.66 +/- 0.52 2.296% * 6.2366% (0.20 1.00 5.96 86.75) = 0.211% T HB ILE 79 - HG3 LYS+ 20 8.84 +/- 1.02 0.183% * 0.8314% (0.81 10.00 0.02 0.02) = 0.002% HB3 LYS+ 34 - HG3 LYS+ 20 8.69 +/- 1.09 0.413% * 0.0543% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG3 LYS+ 20 12.96 +/- 1.50 0.030% * 0.0609% (0.59 1.00 0.02 0.02) = 0.000% QG MET 96 - HG3 LYS+ 20 20.33 +/- 4.20 0.010% * 0.0609% (0.59 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG3 LYS+ 20 12.36 +/- 0.73 0.037% * 0.0147% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG3 LYS+ 20 21.33 +/- 5.30 0.006% * 0.0831% (0.81 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG3 LYS+ 20 22.73 +/- 5.06 0.006% * 0.0672% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG3 LYS+ 20 16.07 +/- 1.14 0.006% * 0.0441% (0.43 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG3 LYS+ 20 18.32 +/- 2.10 0.003% * 0.0752% (0.73 1.00 0.02 0.02) = 0.000% QG MET 102 - HG3 LYS+ 20 25.55 +/- 6.64 0.002% * 0.0315% (0.30 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG3 LYS+ 20 56.43 +/-12.06 0.000% * 0.0809% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1406 (2.85, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.205, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HG3 LYS+ 20 15.28 +/- 1.35 46.431% * 66.6708% (0.25 0.02 0.02) = 63.422% kept HB3 ASN 12 - HG3 LYS+ 20 14.84 +/- 1.69 53.569% * 33.3292% (0.13 0.02 0.02) = 36.578% kept Distance limit 3.97 A violated in 20 structures by 9.24 A, eliminated. Peak unassigned. Peak 1407 (4.51, 1.11, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.181, support = 7.26, residual support = 194.4: O T HA LYS+ 20 - HG3 LYS+ 20 2.76 +/- 0.29 99.897% * 85.6008% (0.18 10.0 10.00 7.26 194.37) = 99.997% kept T HB THR 11 - HG3 LYS+ 20 11.49 +/- 1.64 0.049% * 3.6371% (0.77 1.0 10.00 0.02 0.02) = 0.002% T HA THR 14 - HG3 LYS+ 20 12.75 +/- 0.63 0.013% * 3.4482% (0.73 1.0 10.00 0.02 0.02) = 0.001% T HA THR 41 - HG3 LYS+ 20 14.76 +/- 1.75 0.007% * 2.1768% (0.46 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 93 - HG3 LYS+ 20 21.33 +/- 4.24 0.003% * 3.8364% (0.81 1.0 10.00 0.02 0.02) = 0.000% HA PRO 23 - HG3 LYS+ 20 12.14 +/- 0.13 0.017% * 0.1724% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HG3 LYS+ 20 14.97 +/- 1.66 0.007% * 0.1069% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HG3 LYS+ 20 20.00 +/- 2.95 0.002% * 0.2177% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HG3 LYS+ 20 22.84 +/- 4.54 0.001% * 0.3811% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HG3 LYS+ 20 23.13 +/- 3.54 0.001% * 0.2792% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - HG3 LYS+ 20 17.75 +/- 1.19 0.002% * 0.0761% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - HG3 LYS+ 20 22.71 +/- 4.04 0.001% * 0.0673% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.11, 1.30, 25.04 ppm): 36 chemical-shift based assignments, quality = 0.355, support = 6.13, residual support = 194.4: O T HG3 LYS+ 20 - HG2 LYS+ 20 1.75 +/- 0.00 90.957% * 60.2269% (0.36 10.0 10.00 6.10 194.37) = 94.423% kept O T HB3 LYS+ 20 - HG2 LYS+ 20 2.61 +/- 0.15 8.837% * 36.6107% (0.22 10.0 10.00 6.75 194.37) = 5.576% kept T HG3 LYS+ 20 - QG LYS+ 21 7.46 +/- 0.52 0.017% * 0.6990% (0.42 1.0 10.00 0.02 120.50) = 0.000% T QG2 THR 10 - HG2 LYS+ 20 8.71 +/- 0.68 0.007% * 0.5493% (0.33 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 21 6.00 +/- 0.32 0.060% * 0.0425% (0.26 1.0 1.00 0.02 120.50) = 0.000% QG2 THR 11 - HG2 LYS+ 20 7.77 +/- 1.38 0.030% * 0.0583% (0.35 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 21 7.47 +/- 1.36 0.036% * 0.0314% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 92 13.97 +/- 3.53 0.013% * 0.0818% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HG2 LYS+ 20 8.42 +/- 0.79 0.009% * 0.0248% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 92 11.95 +/- 2.50 0.002% * 0.0771% (0.47 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 20 - QG LYS+ 92 21.11 +/- 4.20 0.000% * 0.8458% (0.51 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 21 8.78 +/- 0.89 0.007% * 0.0216% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 99 23.54 +/- 7.08 0.013% * 0.0073% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 21 11.89 +/- 0.74 0.001% * 0.0676% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 92 15.82 +/- 3.97 0.001% * 0.0679% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 92 14.71 +/- 4.24 0.002% * 0.0348% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG2 LYS+ 20 12.18 +/- 0.95 0.001% * 0.0483% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 21 11.13 +/- 1.01 0.002% * 0.0216% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 21 13.03 +/- 0.50 0.001% * 0.0638% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG2 LYS+ 20 11.26 +/- 1.20 0.002% * 0.0186% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 21 14.42 +/- 0.90 0.000% * 0.0561% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 21 13.34 +/- 0.80 0.001% * 0.0288% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG2 LYS+ 20 12.83 +/- 0.74 0.001% * 0.0186% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 99 16.62 +/- 4.06 0.000% * 0.0215% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HG2 LYS+ 20 14.81 +/- 1.29 0.000% * 0.0271% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 99 17.37 +/- 4.67 0.000% * 0.0228% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 99 18.94 +/- 5.26 0.000% * 0.0189% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 92 21.73 +/- 3.60 0.000% * 0.0514% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 99 18.26 +/- 5.42 0.000% * 0.0097% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - QG LYS+ 99 21.97 +/- 5.49 0.000% * 0.0235% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 99 21.83 +/- 5.32 0.000% * 0.0143% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 92 20.74 +/- 3.99 0.000% * 0.0262% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 99 23.19 +/- 5.77 0.000% * 0.0073% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 92 22.85 +/- 3.49 0.000% * 0.0262% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 99 23.95 +/- 5.63 0.000% * 0.0106% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 92 25.72 +/- 3.07 0.000% * 0.0380% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1410 (1.12, 1.35, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.834, support = 5.29, residual support = 194.4: O T HB3 LYS+ 20 - HB2 LYS+ 20 1.75 +/- 0.00 91.224% * 58.3393% (0.85 10.0 10.00 5.13 194.37) = 93.703% kept O T HG3 LYS+ 20 - HB2 LYS+ 20 2.61 +/- 0.14 8.748% * 40.8833% (0.60 10.0 10.00 7.58 194.37) = 6.297% kept T QG2 THR 10 - HB2 LYS+ 20 9.03 +/- 0.72 0.006% * 0.5274% (0.77 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 11 - HB2 LYS+ 20 8.17 +/- 0.81 0.011% * 0.0337% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LYS+ 20 9.45 +/- 0.86 0.004% * 0.0516% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 LYS+ 20 9.97 +/- 1.00 0.003% * 0.0455% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HB2 LYS+ 20 10.88 +/- 0.76 0.002% * 0.0455% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HB2 LYS+ 20 13.41 +/- 1.22 0.001% * 0.0534% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LYS+ 20 11.60 +/- 0.93 0.001% * 0.0203% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1411 (4.51, 1.35, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.356, support = 6.94, residual support = 194.4: O T HA LYS+ 20 - HB2 LYS+ 20 2.97 +/- 0.13 99.856% * 96.4393% (0.36 10.0 10.00 6.94 194.37) = 100.000% kept HA PRO 23 - HB2 LYS+ 20 10.16 +/- 0.52 0.068% * 0.1611% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB2 LYS+ 20 11.83 +/- 1.17 0.036% * 0.2341% (0.87 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 93 - HB2 LYS+ 20 20.91 +/- 3.92 0.003% * 2.2190% (0.82 1.0 10.00 0.02 0.02) = 0.000% HA THR 41 - HB2 LYS+ 20 15.05 +/- 1.89 0.010% * 0.1878% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - HB2 LYS+ 20 13.78 +/- 0.87 0.011% * 0.1611% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - HB2 LYS+ 20 16.84 +/- 1.23 0.003% * 0.0880% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB2 LYS+ 20 18.25 +/- 2.84 0.004% * 0.0800% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 20 22.40 +/- 4.24 0.001% * 0.2035% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB2 LYS+ 20 15.55 +/- 1.32 0.006% * 0.0317% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - HB2 LYS+ 20 22.37 +/- 3.52 0.001% * 0.0800% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HB2 LYS+ 20 22.92 +/- 3.07 0.001% * 0.1142% (0.42 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.51, 1.12, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.357, support = 6.98, residual support = 194.4: O T HA LYS+ 20 - HB3 LYS+ 20 2.59 +/- 0.18 99.932% * 91.6311% (0.36 10.0 10.00 6.98 194.37) = 99.999% kept T HB THR 11 - HB3 LYS+ 20 12.90 +/- 1.44 0.011% * 2.2239% (0.87 1.0 10.00 0.02 0.02) = 0.000% T HA THR 41 - HB3 LYS+ 20 15.43 +/- 1.85 0.004% * 1.7847% (0.70 1.0 10.00 0.02 0.02) = 0.000% HA PRO 23 - HB3 LYS+ 20 9.62 +/- 0.25 0.042% * 0.1531% (0.60 1.0 1.00 0.02 0.02) = 0.000% T HA THR 14 - HB3 LYS+ 20 14.80 +/- 0.79 0.004% * 1.5310% (0.60 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 93 - HB3 LYS+ 20 21.83 +/- 3.71 0.001% * 2.1084% (0.82 1.0 10.00 0.02 0.02) = 0.000% HA MET 96 - HB3 LYS+ 20 23.04 +/- 4.24 0.001% * 0.1933% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - HB3 LYS+ 20 17.54 +/- 1.19 0.001% * 0.0837% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB3 LYS+ 20 18.95 +/- 2.69 0.001% * 0.0760% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB3 LYS+ 20 16.63 +/- 1.41 0.002% * 0.0302% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - HB3 LYS+ 20 23.42 +/- 3.25 0.001% * 0.0760% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HB3 LYS+ 20 23.97 +/- 2.76 0.000% * 0.1085% (0.42 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1413 (4.52, 1.30, 25.04 ppm): 48 chemical-shift based assignments, quality = 0.244, support = 6.2, residual support = 171.6: O T HA LYS+ 20 - HG2 LYS+ 20 3.62 +/- 0.32 39.217% * 54.9258% (0.24 10.0 10.00 6.69 194.37) = 85.366% kept HA PHE 91 - QG LYS+ 92 4.31 +/- 0.68 18.338% * 9.0027% (0.29 1.0 1.00 2.67 8.45) = 6.543% kept HA LYS+ 20 - QG LYS+ 21 5.22 +/- 0.57 5.946% * 17.5735% (0.27 1.0 1.00 5.51 120.50) = 4.141% kept HA ASP- 93 - QG LYS+ 92 5.37 +/- 0.73 6.359% * 10.6144% (0.39 1.0 1.00 2.33 4.80) = 2.675% kept HA TYR 100 - QG LYS+ 99 4.12 +/- 0.34 19.615% * 0.8722% (0.03 1.0 1.00 2.66 6.57) = 0.678% kept HA PRO 23 - QG LYS+ 21 5.82 +/- 0.94 3.306% * 4.4190% (0.38 1.0 1.00 1.00 0.02) = 0.579% kept HA SER 45 - QG LYS+ 92 11.66 +/- 4.67 4.106% * 0.0723% (0.31 1.0 1.00 0.02 0.02) = 0.012% HA ASP- 90 - QG LYS+ 92 6.70 +/- 1.21 1.639% * 0.0332% (0.14 1.0 1.00 0.02 0.02) = 0.002% HA MET 96 - QG LYS+ 92 9.51 +/- 2.11 0.401% * 0.0771% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - QG LYS+ 92 15.18 +/- 3.79 0.164% * 0.1151% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB THR 11 - HG2 LYS+ 20 11.35 +/- 1.82 0.093% * 0.0761% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 92 16.09 +/- 4.06 0.048% * 0.1069% (0.46 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 93 - HG2 LYS+ 20 20.80 +/- 4.10 0.005% * 0.6489% (0.28 1.0 10.00 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 92 16.20 +/- 5.31 0.051% * 0.0535% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 92 16.13 +/- 6.65 0.126% * 0.0209% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HG2 LYS+ 20 11.91 +/- 0.21 0.031% * 0.0761% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 99 18.36 +/- 5.92 0.072% * 0.0320% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HG2 LYS+ 20 13.61 +/- 1.79 0.024% * 0.0819% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QG LYS+ 99 10.34 +/- 0.94 0.083% * 0.0215% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 99 18.18 +/- 5.48 0.177% * 0.0092% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - HG2 LYS+ 20 12.61 +/- 0.65 0.024% * 0.0381% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - QG LYS+ 99 14.38 +/- 2.47 0.022% * 0.0253% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 21 16.07 +/- 0.79 0.006% * 0.0884% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - QG LYS+ 99 18.06 +/- 5.97 0.024% * 0.0201% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 92 17.07 +/- 3.16 0.017% * 0.0236% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 21 25.58 +/- 7.06 0.020% * 0.0195% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - QG LYS+ 99 16.85 +/- 4.33 0.019% * 0.0188% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - HG2 LYS+ 20 16.61 +/- 1.09 0.005% * 0.0515% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - QG LYS+ 99 22.86 +/- 5.96 0.010% * 0.0215% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 99 21.53 +/- 6.87 0.014% * 0.0149% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - QG LYS+ 92 22.90 +/- 4.13 0.003% * 0.0771% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 21 19.52 +/- 1.82 0.002% * 0.0951% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 99 20.87 +/- 5.87 0.006% * 0.0297% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - HG2 LYS+ 20 22.16 +/- 3.70 0.002% * 0.0481% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 21 18.31 +/- 0.86 0.003% * 0.0442% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HG2 LYS+ 20 22.32 +/- 4.31 0.002% * 0.0549% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG LYS+ 99 24.29 +/- 5.94 0.003% * 0.0297% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - QG LYS+ 21 23.52 +/- 3.99 0.001% * 0.0753% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QG LYS+ 21 24.01 +/- 4.91 0.001% * 0.0637% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - QG LYS+ 21 20.46 +/- 0.96 0.001% * 0.0598% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG LYS+ 92 25.54 +/- 3.33 0.000% * 0.1069% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HG2 LYS+ 20 19.15 +/- 2.79 0.003% * 0.0149% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - QG LYS+ 21 25.26 +/- 3.10 0.001% * 0.0558% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 21 19.49 +/- 1.80 0.002% * 0.0173% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA TYR 100 - HG2 LYS+ 20 24.88 +/- 6.18 0.002% * 0.0168% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HG2 LYS+ 20 22.56 +/- 3.15 0.001% * 0.0236% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 99 21.62 +/- 6.76 0.003% * 0.0058% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 21 25.98 +/- 2.45 0.000% * 0.0274% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1414 (2.85, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.0219, support = 1.45, residual support = 6.57: HB3 TYR 100 - QG LYS+ 99 2.92 +/- 0.29 99.881% * 62.4889% (0.02 1.45 6.57) = 99.990% kept HB2 ASP- 83 - QG LYS+ 92 12.69 +/- 2.33 0.032% * 10.5332% (0.27 0.02 0.02) = 0.005% HB3 TYR 100 - QG LYS+ 21 25.51 +/- 6.81 0.055% * 2.5531% (0.07 0.02 0.02) = 0.002% HB2 ASP- 83 - HG2 LYS+ 20 14.47 +/- 1.25 0.009% * 7.5006% (0.19 0.02 0.02) = 0.001% HB2 ASP- 83 - QG LYS+ 99 19.14 +/- 5.39 0.011% * 2.9299% (0.07 0.02 0.02) = 0.001% HB3 TYR 100 - QG LYS+ 92 17.66 +/- 3.28 0.009% * 3.0890% (0.08 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 21 19.78 +/- 1.26 0.001% * 8.7056% (0.22 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 LYS+ 20 24.98 +/- 5.86 0.001% * 2.1997% (0.06 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1415 (1.51, 1.35, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.72, residual support = 27.7: HG12 ILE 9 - HB2 LYS+ 20 3.29 +/- 0.64 98.263% * 45.3928% (0.69 3.72 26.00) = 98.180% kept QD LYS+ 21 - HB2 LYS+ 20 7.35 +/- 0.70 1.546% * 53.4543% (0.75 4.04 120.50) = 1.819% kept QD LYS+ 32 - HB2 LYS+ 20 11.65 +/- 0.80 0.078% * 0.3022% (0.86 0.02 0.02) = 0.001% QG LYS+ 33 - HB2 LYS+ 20 11.73 +/- 0.75 0.078% * 0.1484% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 20 15.70 +/- 1.00 0.014% * 0.2508% (0.71 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB2 LYS+ 20 15.64 +/- 1.17 0.012% * 0.1849% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB2 LYS+ 20 17.00 +/- 1.34 0.008% * 0.0941% (0.27 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LYS+ 20 61.47 +/-11.85 0.000% * 0.1726% (0.49 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 1416 (1.52, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.356, support = 6.49, residual support = 192.2: O T HD3 LYS+ 20 - HB3 LYS+ 20 2.59 +/- 0.50 87.344% * 90.4365% (0.36 10.0 10.00 6.55 194.37) = 98.707% kept HG12 ILE 9 - HB3 LYS+ 20 4.37 +/- 0.62 12.274% * 8.4255% (0.30 1.0 1.00 2.25 26.00) = 1.292% kept QD LYS+ 21 - HB3 LYS+ 20 6.75 +/- 0.44 0.361% * 0.2123% (0.84 1.0 1.00 0.02 120.50) = 0.001% QD LYS+ 32 - HB3 LYS+ 20 12.09 +/- 0.74 0.011% * 0.1761% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 20 16.75 +/- 0.93 0.001% * 0.1672% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB3 LYS+ 20 17.34 +/- 1.21 0.001% * 0.1681% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HB3 LYS+ 20 16.77 +/- 2.37 0.002% * 0.0904% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LYS+ 20 15.32 +/- 0.85 0.003% * 0.0679% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 20 16.78 +/- 1.12 0.002% * 0.0435% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LYS+ 20 61.32 +/-11.98 0.000% * 0.2123% (0.84 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1417 (0.86, 1.35, 38.31 ppm): 13 chemical-shift based assignments, quality = 0.594, support = 3.35, residual support = 26.0: QD1 ILE 9 - HB2 LYS+ 20 2.18 +/- 0.70 93.996% * 64.6405% (0.60 1.00 3.37 26.00) = 98.809% kept QG2 ILE 9 - HB2 LYS+ 20 4.81 +/- 0.82 3.540% * 18.2952% (0.49 1.00 1.16 26.00) = 1.053% kept T QD1 LEU 7 - HB2 LYS+ 20 5.64 +/- 0.62 1.322% * 4.4674% (0.69 10.00 0.02 17.61) = 0.096% T QD1 LEU 68 - HB2 LYS+ 20 7.07 +/- 0.86 0.405% * 5.1502% (0.80 10.00 0.02 0.02) = 0.034% T QG2 THR 10 - HB2 LYS+ 20 9.03 +/- 0.72 0.063% * 4.2433% (0.66 10.00 0.02 0.02) = 0.004% QD2 LEU 37 - HB2 LYS+ 20 7.89 +/- 1.37 0.189% * 0.5384% (0.84 1.00 0.02 0.02) = 0.002% QG2 ILE 79 - HB2 LYS+ 20 6.79 +/- 0.83 0.417% * 0.1551% (0.24 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 LYS+ 20 9.62 +/- 0.98 0.046% * 0.2935% (0.46 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LYS+ 20 11.33 +/- 0.84 0.014% * 0.5384% (0.84 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 20 14.89 +/- 1.09 0.004% * 0.9771% (0.15 10.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LYS+ 20 15.92 +/- 1.00 0.002% * 0.3384% (0.53 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LYS+ 20 14.46 +/- 0.77 0.004% * 0.1722% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LYS+ 20 46.89 +/- 9.93 0.000% * 0.1903% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1418 (1.33, 4.51, 54.16 ppm): 22 chemical-shift based assignments, quality = 0.264, support = 6.85, residual support = 193.8: O HB2 LYS+ 20 - HA LYS+ 20 2.97 +/- 0.13 71.323% * 36.7464% (0.23 10.0 6.94 194.37) = 65.897% kept O HG2 LYS+ 20 - HA LYS+ 20 3.62 +/- 0.32 23.723% * 55.9266% (0.34 10.0 6.69 194.37) = 33.359% kept HB3 LYS+ 21 - HA LYS+ 20 4.87 +/- 0.56 4.754% * 6.2203% (0.14 1.0 5.47 120.50) = 0.743% kept HB3 LEU 35 - HA LYS+ 20 9.80 +/- 0.83 0.063% * 0.0573% (0.35 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 93 12.34 +/- 2.67 0.036% * 0.0389% (0.24 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA ASP- 93 14.44 +/- 4.08 0.040% * 0.0333% (0.20 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA ASP- 93 18.26 +/- 6.57 0.014% * 0.0726% (0.45 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 20 11.00 +/- 0.76 0.028% * 0.0197% (0.12 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HA ASP- 93 16.29 +/- 3.09 0.005% * 0.1132% (0.70 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 93 20.80 +/- 4.10 0.002% * 0.1104% (0.68 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ASP- 93 20.91 +/- 3.92 0.002% * 0.0726% (0.45 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA LYS+ 20 16.45 +/- 0.79 0.003% * 0.0367% (0.23 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LYS+ 20 17.98 +/- 0.96 0.002% * 0.0585% (0.36 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 93 21.82 +/- 4.44 0.001% * 0.0635% (0.39 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 93 23.62 +/- 4.29 0.001% * 0.1155% (0.71 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 20 17.19 +/- 0.93 0.002% * 0.0322% (0.20 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LYS+ 20 18.82 +/- 0.94 0.001% * 0.0168% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HA ASP- 93 26.02 +/- 4.12 0.000% * 0.0449% (0.28 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 93 35.32 +/- 4.75 0.000% * 0.0333% (0.20 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 20 39.35 +/-10.47 0.000% * 0.0168% (0.10 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 93 59.90 +/-10.02 0.000% * 0.1132% (0.70 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LYS+ 20 66.58 +/-13.06 0.000% * 0.0573% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1419 (1.12, 4.51, 54.16 ppm): 18 chemical-shift based assignments, quality = 0.328, support = 7.08, residual support = 194.4: O T HB3 LYS+ 20 - HA LYS+ 20 2.59 +/- 0.18 57.516% * 55.6402% (0.36 10.0 10.00 6.98 194.37) = 65.957% kept O T HG3 LYS+ 20 - HA LYS+ 20 2.76 +/- 0.29 42.361% * 38.9918% (0.26 10.0 10.00 7.26 194.37) = 34.043% kept T QG2 THR 11 - HA LYS+ 20 9.52 +/- 0.81 0.027% * 0.3214% (0.21 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 14 - HA ASP- 93 15.53 +/- 4.04 0.009% * 0.9724% (0.64 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 11 - HA ASP- 93 14.28 +/- 2.95 0.012% * 0.6346% (0.42 1.0 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA ASP- 93 21.33 +/- 4.24 0.002% * 0.7700% (0.50 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 93 12.34 +/- 2.67 0.010% * 0.0993% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 20 11.00 +/- 0.76 0.015% * 0.0503% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HA LYS+ 20 10.45 +/- 0.64 0.014% * 0.0492% (0.32 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA ASP- 93 21.83 +/- 3.71 0.001% * 1.0988% (0.72 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LYS+ 20 10.83 +/- 0.91 0.012% * 0.0434% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA ASP- 93 15.34 +/- 5.59 0.010% * 0.0382% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HA LYS+ 20 12.83 +/- 1.25 0.005% * 0.0509% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA LYS+ 20 12.12 +/- 0.52 0.006% * 0.0434% (0.28 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 2 - HA ASP- 93 26.50 +/- 4.00 0.000% * 1.0053% (0.66 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA LYS+ 20 14.32 +/- 0.85 0.002% * 0.0194% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ASP- 93 21.16 +/- 3.98 0.000% * 0.0857% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA ASP- 93 22.85 +/- 4.79 0.000% * 0.0857% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1420 (1.76, 4.51, 54.16 ppm): 20 chemical-shift based assignments, quality = 0.14, support = 6.93, residual support = 194.4: T HD2 LYS+ 20 - HA LYS+ 20 2.33 +/- 0.20 99.894% * 93.7153% (0.14 10.00 6.93 194.37) = 100.000% kept HB2 LEU 61 - HA ASP- 93 15.94 +/- 6.66 0.036% * 0.2792% (0.42 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LYS+ 20 10.33 +/- 1.30 0.026% * 0.1813% (0.27 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA ASP- 93 16.85 +/- 5.83 0.008% * 0.4833% (0.72 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA LYS+ 20 10.83 +/- 0.74 0.013% * 0.2362% (0.35 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LYS+ 20 13.21 +/- 1.48 0.004% * 0.2448% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - HA LYS+ 20 12.13 +/- 1.19 0.007% * 0.1314% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - HA ASP- 93 19.14 +/- 4.53 0.002% * 0.2594% (0.39 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA ASP- 93 19.26 +/- 3.78 0.001% * 0.4665% (0.70 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 20 - HA ASP- 93 23.11 +/- 4.19 0.000% * 1.8507% (0.28 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ASP- 93 20.50 +/- 5.85 0.001% * 0.3768% (0.56 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA ASP- 93 21.16 +/- 6.47 0.001% * 0.1682% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA ASP- 93 20.45 +/- 4.75 0.001% * 0.3581% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 20 16.11 +/- 1.02 0.001% * 0.1908% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA LYS+ 20 13.48 +/- 0.42 0.003% * 0.0385% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA LYS+ 20 18.36 +/- 1.61 0.001% * 0.1414% (0.21 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 20 19.11 +/- 1.63 0.000% * 0.0852% (0.13 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA ASP- 93 34.74 +/- 4.84 0.000% * 0.4759% (0.71 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA LYS+ 20 38.67 +/-10.17 0.000% * 0.2410% (0.36 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA ASP- 93 26.08 +/- 4.26 0.000% * 0.0761% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1421 (6.49, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.724, support = 4.9, residual support = 43.4: T QE TYR 22 - HB2 LYS+ 20 2.46 +/- 0.53 100.000% *100.0000% (0.72 10.00 4.90 43.42) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1422 (7.55, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.837, support = 10.7, residual support = 120.5: HN LYS+ 21 - HB2 LYS+ 20 4.07 +/- 0.39 100.000% *100.0000% (0.84 10.71 120.50) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.03 A, kept. Peak 1423 (8.73, 1.35, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 9.15, residual support = 194.4: O HN LYS+ 20 - HB2 LYS+ 20 2.65 +/- 0.29 99.955% * 99.9135% (0.84 10.0 9.15 194.37) = 100.000% kept HN LYS+ 32 - HB2 LYS+ 20 9.81 +/- 0.81 0.045% * 0.0865% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1424 (6.49, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.95, residual support = 43.4: T QE TYR 22 - HB3 LYS+ 20 2.81 +/- 0.49 100.000% *100.0000% (0.73 10.00 5.95 43.42) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.56, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 11.9, residual support = 120.5: HN LYS+ 21 - HB3 LYS+ 20 3.14 +/- 0.29 100.000% *100.0000% (0.87 11.92 120.50) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1426 (8.73, 1.12, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 9.1, residual support = 194.4: O HN LYS+ 20 - HB3 LYS+ 20 3.60 +/- 0.26 99.771% * 99.9135% (0.84 10.0 9.10 194.37) = 100.000% kept HN LYS+ 32 - HB3 LYS+ 20 10.16 +/- 0.74 0.229% * 0.0865% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1427 (8.73, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.356, support = 8.66, residual support = 188.1: HN LYS+ 20 - HG2 LYS+ 20 4.11 +/- 0.32 87.147% * 59.5502% (0.35 8.98 194.37) = 91.465% kept HN LYS+ 20 - QG LYS+ 21 6.10 +/- 0.70 12.179% * 39.7579% (0.41 5.17 120.50) = 8.534% kept HN LYS+ 32 - HG2 LYS+ 20 10.46 +/- 0.82 0.361% * 0.1148% (0.30 0.02 0.02) = 0.001% HN LYS+ 32 - QG LYS+ 21 12.65 +/- 0.75 0.111% * 0.1332% (0.35 0.02 0.02) = 0.000% HN LYS+ 32 - QG LYS+ 92 17.09 +/- 3.55 0.048% * 0.1611% (0.43 0.02 0.02) = 0.000% HN LYS+ 20 - QG LYS+ 99 22.35 +/- 6.11 0.102% * 0.0518% (0.14 0.02 0.02) = 0.000% HN LYS+ 20 - QG LYS+ 92 21.52 +/- 3.89 0.011% * 0.1862% (0.49 0.02 0.02) = 0.000% HN LYS+ 32 - QG LYS+ 99 19.26 +/- 5.00 0.041% * 0.0448% (0.12 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1428 (7.56, 1.30, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.414, support = 8.32, residual support = 116.6: HN LYS+ 21 - QG LYS+ 21 3.70 +/- 0.31 85.891% * 50.4846% (0.42 8.17 115.96) = 86.198% kept HN LYS+ 21 - HG2 LYS+ 20 5.13 +/- 0.33 14.076% * 49.3243% (0.36 9.27 120.50) = 13.802% kept HN LYS+ 21 - QG LYS+ 99 23.24 +/- 5.87 0.030% * 0.0416% (0.14 0.02 0.02) = 0.000% HN LYS+ 21 - QG LYS+ 92 23.92 +/- 3.85 0.003% * 0.1495% (0.51 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1429 (7.55, 1.11, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 8.78, residual support = 120.5: HN LYS+ 21 - HG3 LYS+ 20 4.74 +/- 0.25 100.000% *100.0000% (0.78 8.78 120.50) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.25 A, kept. Peak 1430 (8.73, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 9.46, residual support = 194.4: HN LYS+ 20 - HG3 LYS+ 20 3.23 +/- 0.57 99.886% * 99.7959% (0.81 9.46 194.37) = 100.000% kept HN LYS+ 32 - HG3 LYS+ 20 11.63 +/- 0.85 0.114% * 0.2041% (0.78 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.01 A, kept. Peak 1431 (4.50, 1.78, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.154, support = 6.93, residual support = 194.4: T HA LYS+ 20 - HD2 LYS+ 20 2.33 +/- 0.20 99.983% * 91.0494% (0.15 10.00 6.93 194.37) = 100.000% kept HB THR 11 - HD2 LYS+ 20 13.51 +/- 1.94 0.004% * 0.5119% (0.86 1.00 0.02 0.02) = 0.000% T HA ASP- 93 - HD2 LYS+ 20 23.11 +/- 4.19 0.000% * 5.6949% (0.96 10.00 0.02 0.02) = 0.000% HA PRO 23 - HD2 LYS+ 20 11.57 +/- 0.95 0.008% * 0.2013% (0.34 1.00 0.02 0.02) = 0.000% HA THR 14 - HD2 LYS+ 20 14.56 +/- 1.00 0.002% * 0.5695% (0.96 1.00 0.02 0.02) = 0.000% HA THR 41 - HD2 LYS+ 20 15.97 +/- 1.74 0.001% * 0.2646% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 13 - HD2 LYS+ 20 16.95 +/- 1.94 0.001% * 0.2215% (0.37 1.00 0.02 0.02) = 0.000% HA MET 96 - HD2 LYS+ 20 24.23 +/- 4.58 0.000% * 0.5888% (0.99 1.00 0.02 0.02) = 0.000% HA THR 62 - HD2 LYS+ 20 21.44 +/- 2.75 0.000% * 0.4053% (0.68 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HD2 LYS+ 20 25.14 +/- 3.28 0.000% * 0.4929% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1432 (4.51, 1.54, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.308, support = 6.42, residual support = 194.4: HA LYS+ 20 - HD3 LYS+ 20 3.16 +/- 0.34 99.866% * 93.6070% (0.31 6.42 194.37) = 99.999% kept HA PRO 23 - HD3 LYS+ 20 11.33 +/- 0.74 0.060% * 0.5352% (0.56 0.02 0.02) = 0.000% HB THR 11 - HD3 LYS+ 20 13.53 +/- 2.05 0.023% * 0.9370% (0.99 0.02 0.02) = 0.000% HA THR 41 - HD3 LYS+ 20 15.04 +/- 1.96 0.020% * 0.6494% (0.68 0.02 0.02) = 0.000% HA THR 14 - HD3 LYS+ 20 14.60 +/- 0.75 0.012% * 0.7570% (0.80 0.02 0.02) = 0.000% HA ASP- 93 - HD3 LYS+ 20 22.67 +/- 4.22 0.004% * 0.9370% (0.99 0.02 0.02) = 0.000% HA MET 96 - HD3 LYS+ 20 23.75 +/- 4.47 0.002% * 0.8943% (0.94 0.02 0.02) = 0.000% HA ALA 13 - HD3 LYS+ 20 16.81 +/- 1.81 0.006% * 0.1871% (0.20 0.02 0.02) = 0.000% HA SER 45 - HD3 LYS+ 20 18.47 +/- 1.32 0.003% * 0.2629% (0.28 0.02 0.02) = 0.000% HA THR 62 - HD3 LYS+ 20 20.81 +/- 2.64 0.002% * 0.4239% (0.45 0.02 0.02) = 0.000% HA ASP- 90 - HD3 LYS+ 20 24.71 +/- 3.22 0.001% * 0.5734% (0.60 0.02 0.02) = 0.000% HA PHE 91 - HD3 LYS+ 20 24.26 +/- 3.74 0.002% * 0.2357% (0.25 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1433 (2.87, 1.54, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.822, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HD3 LYS+ 20 16.61 +/- 1.52 35.201% * 50.2459% (0.98 0.02 0.02) = 72.044% kept HE3 LYS+ 33 - HD3 LYS+ 20 15.16 +/- 1.28 58.199% * 6.9374% (0.13 0.02 0.02) = 16.446% kept HB3 TYR 100 - HD3 LYS+ 20 25.84 +/- 5.96 6.600% * 42.8167% (0.83 0.02 0.02) = 11.510% kept Distance limit 3.13 A violated in 20 structures by 10.64 A, eliminated. Peak unassigned. Peak 1434 (1.78, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.977, support = 5.41, residual support = 194.4: O HD2 LYS+ 20 - HD3 LYS+ 20 1.75 +/- 0.00 99.947% * 98.6955% (0.98 10.0 1.00 5.41 194.37) = 100.000% kept HD2 LYS+ 34 - HD3 LYS+ 20 8.41 +/- 1.75 0.051% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 61 - HD3 LYS+ 20 18.51 +/- 1.84 0.000% * 0.9980% (0.99 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 3 - HD3 LYS+ 20 14.57 +/- 0.68 0.000% * 0.0769% (0.76 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HD3 LYS+ 20 12.75 +/- 0.91 0.001% * 0.0311% (0.31 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HD3 LYS+ 20 13.67 +/- 1.52 0.001% * 0.0378% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HD3 LYS+ 20 19.43 +/- 1.85 0.000% * 0.0972% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 20 17.07 +/- 1.23 0.000% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HD3 LYS+ 20 37.77 +/- 9.64 0.000% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.30, 1.54, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 5.02, residual support = 194.4: O HG2 LYS+ 20 - HD3 LYS+ 20 2.57 +/- 0.14 98.912% * 96.8821% (0.25 10.0 1.00 5.02 194.37) = 99.996% kept HB3 LYS+ 21 - HD3 LYS+ 20 6.41 +/- 0.88 0.714% * 0.3111% (0.80 1.0 1.00 0.02 120.50) = 0.002% QG LYS+ 21 - HD3 LYS+ 20 7.02 +/- 0.61 0.311% * 0.3245% (0.83 1.0 1.00 0.02 120.50) = 0.001% HB3 LEU 31 - HD3 LYS+ 20 10.58 +/- 1.21 0.026% * 0.2669% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HD3 LYS+ 20 10.69 +/- 0.71 0.021% * 0.1560% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - HD3 LYS+ 20 14.00 +/- 1.07 0.005% * 0.3885% (1.00 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 79 - HD3 LYS+ 20 12.28 +/- 0.84 0.009% * 0.1325% (0.34 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 58 - HD3 LYS+ 20 19.93 +/- 0.72 0.000% * 0.7689% (0.20 1.0 10.00 0.02 0.02) = 0.000% QG LYS+ 92 - HD3 LYS+ 20 22.35 +/- 4.13 0.001% * 0.3877% (0.99 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HD3 LYS+ 20 22.26 +/- 5.31 0.001% * 0.1325% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 LYS+ 20 18.95 +/- 1.00 0.001% * 0.1411% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HD3 LYS+ 20 51.60 +/-10.76 0.000% * 0.1080% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1436 (1.13, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.703, support = 6.47, residual support = 194.4: O T HB3 LYS+ 20 - HD3 LYS+ 20 2.59 +/- 0.50 69.044% * 79.0233% (0.76 10.0 10.00 6.55 194.37) = 89.612% kept O HG3 LYS+ 20 - HD3 LYS+ 20 2.97 +/- 0.18 30.909% * 20.4633% (0.20 10.0 1.00 5.81 194.37) = 10.388% kept QG2 THR 14 - HD3 LYS+ 20 10.04 +/- 0.81 0.019% * 0.0955% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HD3 LYS+ 20 10.69 +/- 0.71 0.015% * 0.0885% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HD3 LYS+ 20 12.92 +/- 1.00 0.004% * 0.1014% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HD3 LYS+ 20 13.28 +/- 0.90 0.004% * 0.1014% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HD3 LYS+ 20 13.98 +/- 1.54 0.004% * 0.0927% (0.89 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HD3 LYS+ 20 18.29 +/- 1.23 0.001% * 0.0181% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HD3 LYS+ 20 39.97 +/-10.11 0.000% * 0.0160% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.79, 1.12, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.597, support = 6.98, residual support = 194.4: O HD2 LYS+ 20 - HB3 LYS+ 20 2.97 +/- 0.36 99.949% * 99.6506% (0.60 10.0 6.98 194.37) = 100.000% kept QB GLU- 3 - HB3 LYS+ 20 13.03 +/- 0.37 0.018% * 0.1372% (0.82 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HB3 LYS+ 20 12.92 +/- 1.20 0.022% * 0.0362% (0.22 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HB3 LYS+ 20 16.58 +/- 1.74 0.007% * 0.0706% (0.42 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 LYS+ 20 17.37 +/- 1.80 0.004% * 0.1053% (0.63 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1438 (7.55, 1.78, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 8.71, residual support = 120.5: HN LYS+ 21 - HD2 LYS+ 20 3.56 +/- 0.76 100.000% *100.0000% (0.92 8.71 120.50) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.02 A, kept. Peak 1439 (7.55, 1.54, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 8.36, residual support = 120.5: HN LYS+ 21 - HD3 LYS+ 20 3.96 +/- 0.52 100.000% *100.0000% (0.92 8.36 120.50) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 1440 (4.95, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 6.46, residual support = 43.9: HA ASP- 6 - HA LYS+ 21 2.55 +/- 0.15 99.584% * 99.2458% (0.67 6.46 43.94) = 99.998% kept HA GLU- 19 - HA LYS+ 21 6.43 +/- 0.06 0.412% * 0.3704% (0.81 0.02 4.49) = 0.002% HA ILE 48 - HA LYS+ 21 14.10 +/- 0.60 0.004% * 0.3838% (0.84 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1441 (1.48, 5.38, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.811, support = 5.26, residual support = 116.0: O T HB2 LYS+ 21 - HA LYS+ 21 2.72 +/- 0.25 99.733% * 99.6489% (0.81 10.0 10.00 5.26 115.96) = 100.000% kept HG12 ILE 9 - HA LYS+ 21 8.12 +/- 0.78 0.184% * 0.0503% (0.41 1.0 1.00 0.02 1.31) = 0.000% HG12 ILE 79 - HA LYS+ 21 9.34 +/- 0.87 0.074% * 0.0503% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA LYS+ 21 14.57 +/- 0.72 0.005% * 0.0827% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 21 15.43 +/- 1.18 0.003% * 0.0969% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA LYS+ 21 18.94 +/- 0.75 0.001% * 0.0709% (0.58 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.29, 5.38, 54.81 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 5.26, residual support = 116.0: O T QG LYS+ 21 - HA LYS+ 21 2.32 +/- 0.24 76.805% * 60.6941% (0.81 10.0 10.00 5.26 115.96) = 84.079% kept O T HB3 LYS+ 21 - HA LYS+ 21 2.87 +/- 0.15 23.140% * 38.1453% (0.51 10.0 10.00 5.26 115.96) = 15.921% kept HB3 LEU 31 - HA LYS+ 21 9.45 +/- 1.00 0.024% * 0.0546% (0.73 1.0 1.00 0.02 0.02) = 0.000% T QG LYS+ 99 - HA LYS+ 21 23.66 +/- 6.17 0.003% * 0.3309% (0.44 1.0 10.00 0.02 0.02) = 0.000% HG13 ILE 79 - HA LYS+ 21 9.32 +/- 0.68 0.022% * 0.0331% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - HA LYS+ 21 13.76 +/- 0.68 0.002% * 0.0595% (0.80 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 21 12.70 +/- 0.59 0.003% * 0.0261% (0.35 1.0 1.00 0.02 0.02) = 0.000% T QG LYS+ 92 - HA LYS+ 21 24.22 +/- 3.60 0.000% * 0.6069% (0.81 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 21 15.43 +/- 1.18 0.001% * 0.0213% (0.28 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA LYS+ 21 53.51 +/-10.92 0.000% * 0.0282% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.64, 5.38, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.824, support = 4.95, residual support = 57.2: T QG1 VAL 4 - HA LYS+ 21 3.42 +/- 0.42 98.271% * 99.8184% (0.82 10.00 4.95 57.16) = 99.999% kept QB ALA 24 - HA LYS+ 21 8.28 +/- 0.23 0.573% * 0.0778% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 31 - HA LYS+ 21 8.34 +/- 1.00 0.976% * 0.0347% (0.29 1.00 0.02 0.02) = 0.000% QD1 ILE 48 - HA LYS+ 21 10.91 +/- 1.02 0.133% * 0.0496% (0.41 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 21 12.70 +/- 0.59 0.048% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1444 (1.31, 1.48, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.722, support = 4.08, residual support = 116.0: O HB3 LYS+ 21 - HB2 LYS+ 21 1.75 +/- 0.00 82.890% * 63.2050% (0.76 10.0 3.97 115.96) = 89.357% kept O QG LYS+ 21 - HB2 LYS+ 21 2.29 +/- 0.11 17.093% * 36.5066% (0.44 10.0 5.00 115.96) = 10.643% kept HG2 LYS+ 20 - HB2 LYS+ 21 7.62 +/- 0.36 0.013% * 0.0314% (0.38 1.0 0.02 120.50) = 0.000% HB3 LEU 31 - HB2 LYS+ 21 11.31 +/- 1.08 0.001% * 0.0265% (0.32 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HB2 LYS+ 21 11.86 +/- 0.83 0.001% * 0.0099% (0.12 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 LYS+ 21 15.97 +/- 0.69 0.000% * 0.0578% (0.69 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 21 14.11 +/- 0.67 0.000% * 0.0247% (0.30 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LYS+ 21 12.88 +/- 0.69 0.001% * 0.0099% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LYS+ 21 24.42 +/- 6.44 0.000% * 0.0099% (0.12 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 21 17.90 +/- 1.38 0.000% * 0.0257% (0.31 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LYS+ 21 18.32 +/- 1.35 0.000% * 0.0265% (0.32 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LYS+ 21 25.67 +/- 3.70 0.000% * 0.0559% (0.67 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LYS+ 21 67.86 +/-12.95 0.000% * 0.0099% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1445 (0.64, 1.48, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.756, support = 6.06, residual support = 57.2: T QG1 VAL 4 - HB2 LYS+ 21 3.74 +/- 0.70 98.869% * 99.8184% (0.76 10.00 6.06 57.16) = 99.999% kept QB ALA 24 - HB2 LYS+ 21 9.62 +/- 0.55 0.442% * 0.0778% (0.59 1.00 0.02 0.02) = 0.000% QD1 LEU 31 - HB2 LYS+ 21 10.13 +/- 1.03 0.509% * 0.0347% (0.26 1.00 0.02 0.02) = 0.000% QD1 ILE 48 - HB2 LYS+ 21 12.72 +/- 1.04 0.122% * 0.0496% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 21 14.11 +/- 0.67 0.058% * 0.0195% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 1 structures by 0.15 A, kept. Peak 1446 (0.65, 1.31, 34.75 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 6.44, residual support = 57.2: T QG1 VAL 4 - HB3 LYS+ 21 3.28 +/- 0.72 99.642% * 96.8257% (0.25 10.00 6.44 57.16) = 99.997% kept T QD1 ILE 48 - HB3 LYS+ 21 12.73 +/- 0.99 0.060% * 2.8323% (0.73 10.00 0.02 0.02) = 0.002% QD1 LEU 31 - HB3 LYS+ 21 10.00 +/- 0.98 0.266% * 0.2782% (0.72 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LYS+ 21 14.29 +/- 0.75 0.032% * 0.0638% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.12 A, kept. Peak 1447 (1.48, 1.31, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 3.97, residual support = 116.0: O T HB2 LYS+ 21 - HB3 LYS+ 21 1.75 +/- 0.00 99.994% * 99.7007% (0.72 10.0 10.00 3.97 115.96) = 100.000% kept HG12 ILE 9 - HB3 LYS+ 21 9.51 +/- 0.65 0.004% * 0.0280% (0.20 1.0 1.00 0.02 1.31) = 0.000% HG12 ILE 79 - HB3 LYS+ 21 11.99 +/- 0.79 0.001% * 0.0730% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HB3 LYS+ 21 15.20 +/- 0.92 0.000% * 0.0569% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 21 18.13 +/- 1.17 0.000% * 0.0962% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 21 21.24 +/- 0.82 0.000% * 0.0451% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1448 (2.85, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HB3 LYS+ 21 21.53 +/- 1.33 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 4.91 A violated in 20 structures by 16.63 A, eliminated. Peak unassigned. Peak 1449 (2.87, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HB2 LYS+ 21 21.41 +/- 1.31 25.705% * 48.5742% (0.74 0.02 0.02) = 55.066% kept HB3 TYR 100 - HB2 LYS+ 21 28.29 +/- 7.43 12.311% * 43.6597% (0.67 0.02 0.02) = 23.705% kept HE3 LYS+ 33 - HB2 LYS+ 21 18.41 +/- 0.96 61.984% * 7.7660% (0.12 0.02 0.02) = 21.229% kept Distance limit 4.38 A violated in 20 structures by 12.27 A, eliminated. Peak unassigned. Peak 1450 (4.96, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.762, support = 6.32, residual support = 43.8: HA ASP- 6 - HB2 LYS+ 21 4.60 +/- 0.65 94.751% * 92.4158% (0.76 6.35 43.94) = 99.565% kept HA GLU- 19 - HB2 LYS+ 21 7.65 +/- 0.46 5.193% * 7.3708% (0.44 0.89 4.49) = 0.435% HA ILE 48 - HB2 LYS+ 21 16.39 +/- 0.63 0.056% * 0.2134% (0.56 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.13 A, kept. Peak 1451 (5.39, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 5.26, residual support = 116.0: O T HA LYS+ 21 - HB2 LYS+ 21 2.72 +/- 0.25 99.619% * 99.9221% (0.76 10.0 10.00 5.26 115.96) = 100.000% kept HA TYR 5 - HB2 LYS+ 21 7.14 +/- 0.79 0.381% * 0.0779% (0.59 1.0 1.00 0.02 4.50) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1452 (4.96, 1.31, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 4.47, residual support = 43.7: HA ASP- 6 - HB3 LYS+ 21 4.99 +/- 0.34 94.568% * 87.3670% (0.72 1.00 4.50 43.94) = 99.367% kept HA GLU- 19 - HB3 LYS+ 21 8.17 +/- 0.62 5.353% * 9.7866% (0.41 1.00 0.88 4.49) = 0.630% kept T HA ILE 48 - HB3 LYS+ 21 16.49 +/- 0.60 0.079% * 2.8464% (0.53 10.00 0.02 0.02) = 0.003% Distance limit 4.83 A violated in 0 structures by 0.21 A, kept. Peak 1453 (5.38, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.585, support = 5.26, residual support = 116.0: O T HA LYS+ 21 - HB3 LYS+ 21 2.87 +/- 0.15 99.501% * 99.9653% (0.58 10.0 10.00 5.26 115.96) = 100.000% kept HA TYR 5 - HB3 LYS+ 21 7.18 +/- 0.75 0.499% * 0.0347% (0.20 1.0 1.00 0.02 4.50) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1454 (1.29, 1.29, 25.04 ppm): 3 diagonal assignments: * QG LYS+ 21 - QG LYS+ 21 (0.70) kept QG LYS+ 92 - QG LYS+ 92 (0.43) kept QG LYS+ 99 - QG LYS+ 99 (0.38) kept Peak 1455 (5.39, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 5.26, residual support = 116.0: O T HA LYS+ 21 - QG LYS+ 21 2.32 +/- 0.24 98.351% * 98.3814% (0.68 10.0 10.00 5.26 115.96) = 99.999% kept HA TYR 5 - QG LYS+ 21 4.87 +/- 0.60 1.640% * 0.0528% (0.37 1.0 1.00 0.02 4.50) = 0.001% T HA LYS+ 21 - QG LYS+ 99 23.66 +/- 6.17 0.003% * 0.7877% (0.55 1.0 10.00 0.02 0.02) = 0.000% HA TYR 5 - QG LYS+ 99 25.38 +/- 6.67 0.005% * 0.0423% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 21 - QG LYS+ 92 24.22 +/- 3.60 0.000% * 0.6983% (0.48 1.0 10.00 0.02 0.02) = 0.000% HA TYR 5 - QG LYS+ 92 25.84 +/- 3.24 0.000% * 0.0375% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1456 (4.95, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.558, support = 8.03, residual support = 43.9: HA ASP- 6 - QG LYS+ 21 3.33 +/- 0.58 98.405% * 91.7949% (0.56 1.00 8.03 43.94) = 99.991% kept T HA ILE 48 - QG LYS+ 92 15.47 +/- 3.31 0.211% * 2.0267% (0.49 10.00 0.02 0.02) = 0.005% HA GLU- 19 - QG LYS+ 21 7.27 +/- 0.85 1.258% * 0.2756% (0.67 1.00 0.02 4.49) = 0.004% T HA ILE 48 - QG LYS+ 21 14.63 +/- 0.65 0.018% * 2.8553% (0.70 10.00 0.02 0.02) = 0.001% HA ASP- 6 - QG LYS+ 99 23.96 +/- 6.80 0.083% * 0.1831% (0.45 1.00 0.02 0.02) = 0.000% T HA ILE 48 - QG LYS+ 99 20.56 +/- 4.25 0.004% * 2.2861% (0.56 10.00 0.02 0.02) = 0.000% HA GLU- 19 - QG LYS+ 99 22.81 +/- 6.87 0.017% * 0.2206% (0.54 1.00 0.02 0.02) = 0.000% HA GLU- 19 - QG LYS+ 92 21.61 +/- 4.35 0.003% * 0.1956% (0.48 1.00 0.02 0.02) = 0.000% HA ASP- 6 - QG LYS+ 92 24.17 +/- 3.41 0.001% * 0.1623% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.02 A, kept. Peak 1457 (2.87, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.484, support = 1.45, residual support = 6.57: HB3 TYR 100 - QG LYS+ 99 2.92 +/- 0.29 99.828% * 92.1658% (0.48 1.45 6.57) = 99.998% kept HB3 TYR 100 - QG LYS+ 21 25.51 +/- 6.81 0.055% * 1.5829% (0.60 0.02 0.02) = 0.001% HB2 ASP- 83 - QG LYS+ 92 12.69 +/- 2.33 0.032% * 1.2500% (0.48 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 99 19.14 +/- 5.39 0.011% * 1.4100% (0.54 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 92 17.66 +/- 3.28 0.009% * 1.1235% (0.43 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 99 17.94 +/- 6.95 0.034% * 0.2254% (0.09 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 92 15.87 +/- 4.86 0.027% * 0.1998% (0.08 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 21 19.78 +/- 1.26 0.001% * 1.7610% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 21 16.78 +/- 1.07 0.003% * 0.2816% (0.11 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1458 (1.29, 1.52, 29.57 ppm): 30 chemical-shift based assignments, quality = 0.689, support = 3.73, residual support = 116.0: O QG LYS+ 21 - QD LYS+ 21 2.09 +/- 0.03 60.434% * 60.8640% (0.76 10.0 3.47 115.96) = 73.679% kept O HB3 LYS+ 21 - QD LYS+ 21 2.36 +/- 0.36 34.349% * 38.2520% (0.48 10.0 4.48 115.96) = 26.319% kept HG12 ILE 48 - QD LYS+ 32 4.01 +/- 1.36 4.959% * 0.0168% (0.21 1.0 0.02 13.13) = 0.002% HB3 LEU 31 - QD LYS+ 32 6.73 +/- 1.06 0.128% * 0.0154% (0.19 1.0 0.02 153.23) = 0.000% QB ALA 116 - QD LYS+ 118 6.84 +/- 0.62 0.058% * 0.0305% (0.38 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 32 7.63 +/- 1.11 0.040% * 0.0074% (0.09 1.0 0.02 0.57) = 0.000% QG LYS+ 92 - QD LYS+ 32 13.37 +/- 4.02 0.014% * 0.0172% (0.22 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 21 10.93 +/- 1.17 0.004% * 0.0547% (0.69 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 21 10.88 +/- 0.89 0.004% * 0.0332% (0.42 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 32 10.39 +/- 1.34 0.005% * 0.0094% (0.12 1.0 0.02 0.39) = 0.000% QG LYS+ 99 - QD LYS+ 21 22.65 +/- 5.92 0.001% * 0.0332% (0.42 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 21 15.12 +/- 1.12 0.000% * 0.0597% (0.75 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 21 13.77 +/- 0.75 0.001% * 0.0261% (0.33 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 32 16.49 +/- 5.09 0.002% * 0.0094% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 32 14.27 +/- 0.76 0.001% * 0.0172% (0.22 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 21 15.82 +/- 1.38 0.000% * 0.0214% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 32 13.95 +/- 1.22 0.001% * 0.0060% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 32 15.61 +/- 0.67 0.000% * 0.0108% (0.14 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 21 23.98 +/- 3.03 0.000% * 0.0609% (0.76 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 118 60.66 +/-11.68 0.000% * 0.0643% (0.81 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 49.71 +/-10.80 0.000% * 0.0282% (0.35 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 118 50.81 +/- 7.93 0.000% * 0.0656% (0.82 1.0 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 32 44.56 +/- 8.26 0.000% * 0.0080% (0.10 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 118 44.37 +/- 3.90 0.000% * 0.0358% (0.45 1.0 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 21 48.83 +/- 9.87 0.000% * 0.0283% (0.35 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 118 56.93 +/-10.94 0.000% * 0.0656% (0.82 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 118 61.38 +/-10.91 0.000% * 0.0590% (0.74 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 118 64.94 +/-13.52 0.000% * 0.0230% (0.29 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 118 63.24 +/-12.37 0.000% * 0.0358% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 118 63.24 +/-12.07 0.000% * 0.0412% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 1459 (0.65, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.268, support = 7.25, residual support = 57.0: T QG1 VAL 4 - QD LYS+ 21 2.79 +/- 0.58 73.081% * 76.8305% (0.27 10.00 7.43 57.16) = 95.913% kept QD1 ILE 48 - QD LYS+ 32 4.07 +/- 1.30 20.835% * 8.1180% (0.22 1.00 2.56 13.13) = 2.889% kept QD1 LEU 31 - QD LYS+ 32 4.76 +/- 0.88 5.407% * 12.9609% (0.22 1.00 4.16 153.23) = 1.197% kept QD1 LEU 31 - QD LYS+ 21 9.76 +/- 0.96 0.074% * 0.2208% (0.78 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 32 7.63 +/- 1.11 0.564% * 0.0143% (0.05 1.00 0.02 0.57) = 0.000% QD1 ILE 48 - QD LYS+ 21 12.19 +/- 0.85 0.018% * 0.2247% (0.79 1.00 0.02 0.02) = 0.000% T QG1 VAL 4 - QD LYS+ 32 12.42 +/- 0.47 0.013% * 0.2168% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 21 13.77 +/- 0.75 0.009% * 0.0506% (0.18 1.00 0.02 0.02) = 0.000% T QG1 VAL 4 - QD LYS+ 118 53.35 +/- 9.78 0.000% * 0.8284% (0.29 10.00 0.02 0.02) = 0.000% QD1 ILE 48 - QD LYS+ 118 50.54 +/- 9.83 0.000% * 0.2423% (0.85 1.00 0.02 0.02) = 0.000% QD1 LEU 31 - QD LYS+ 118 50.67 +/- 9.03 0.000% * 0.2380% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 49.71 +/-10.80 0.000% * 0.0546% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.02 A, kept. Peak 1460 (2.88, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.0689, support = 1.71, residual support = 53.4: HE3 LYS+ 33 - QD LYS+ 32 2.97 +/- 0.18 99.841% * 57.4593% (0.07 1.71 53.42) = 99.992% kept HB3 TYR 100 - QD LYS+ 21 26.23 +/- 6.85 0.028% * 7.6283% (0.78 0.02 0.02) = 0.004% HB2 ASP- 83 - QD LYS+ 32 9.85 +/- 1.11 0.120% * 1.7394% (0.18 0.02 0.02) = 0.004% HB3 TYR 100 - QD LYS+ 32 19.44 +/- 5.53 0.006% * 2.1530% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 33 - QD LYS+ 21 17.66 +/- 0.97 0.003% * 2.3755% (0.24 0.02 0.02) = 0.000% HB2 ASP- 83 - QD LYS+ 21 20.63 +/- 1.17 0.001% * 6.1628% (0.63 0.02 0.02) = 0.000% HB2 ASP- 54 - QD LYS+ 21 21.39 +/- 1.66 0.001% * 2.1399% (0.22 0.02 0.02) = 0.000% HB2 ASP- 54 - QD LYS+ 32 21.83 +/- 1.26 0.001% * 0.6040% (0.06 0.02 0.02) = 0.000% HB3 TYR 100 - QD LYS+ 118 48.54 +/- 4.31 0.000% * 8.2247% (0.85 0.02 0.02) = 0.000% HB2 ASP- 83 - QD LYS+ 118 58.28 +/-12.73 0.000% * 6.6447% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - QD LYS+ 118 58.62 +/-11.04 0.000% * 2.5612% (0.26 0.02 0.02) = 0.000% HB2 ASP- 54 - QD LYS+ 118 68.49 +/-15.80 0.000% * 2.3072% (0.24 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.23 A, kept. Peak 1461 (4.96, 1.52, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 6.89, residual support = 43.9: HA ASP- 6 - QD LYS+ 21 4.05 +/- 1.03 84.624% * 98.7281% (0.78 6.89 43.94) = 99.987% kept HA ILE 48 - QD LYS+ 32 6.50 +/- 1.28 13.325% * 0.0593% (0.16 0.02 13.13) = 0.009% HA GLU- 19 - QD LYS+ 21 7.89 +/- 1.14 1.848% * 0.1637% (0.45 0.02 4.49) = 0.004% HA ILE 48 - QD LYS+ 21 15.52 +/- 0.88 0.038% * 0.2100% (0.57 0.02 0.02) = 0.000% HA ASP- 6 - QD LYS+ 32 14.67 +/- 0.84 0.073% * 0.0809% (0.22 0.02 0.02) = 0.000% HA GLU- 19 - QD LYS+ 32 14.24 +/- 0.96 0.092% * 0.0462% (0.13 0.02 0.02) = 0.000% HA ILE 48 - QD LYS+ 118 60.96 +/-12.29 0.000% * 0.2264% (0.62 0.02 0.02) = 0.000% HA ASP- 6 - QD LYS+ 118 63.90 +/-12.41 0.000% * 0.3090% (0.85 0.02 0.02) = 0.000% HA GLU- 19 - QD LYS+ 118 62.61 +/-12.95 0.000% * 0.1765% (0.48 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.11 A, kept. Peak 1462 (5.39, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.77, support = 4.68, residual support = 112.3: HA LYS+ 21 - QD LYS+ 21 3.29 +/- 0.79 91.417% * 73.0188% (0.78 4.76 115.96) = 96.753% kept HA TYR 5 - QD LYS+ 21 5.13 +/- 1.00 8.537% * 26.2385% (0.60 2.19 4.50) = 3.247% kept HA LYS+ 21 - QD LYS+ 32 14.17 +/- 0.71 0.030% * 0.0866% (0.22 0.02 0.02) = 0.000% HA TYR 5 - QD LYS+ 32 15.61 +/- 0.84 0.016% * 0.0675% (0.17 0.02 0.02) = 0.000% HA LYS+ 21 - QD LYS+ 118 63.24 +/-12.13 0.000% * 0.3307% (0.84 0.02 0.02) = 0.000% HA TYR 5 - QD LYS+ 118 65.30 +/-12.11 0.000% * 0.2578% (0.65 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1463 (7.55, 1.52, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 7.67, residual support = 116.0: HN LYS+ 21 - QD LYS+ 21 4.26 +/- 0.34 99.918% * 99.6465% (0.76 7.67 115.96) = 100.000% kept HN LYS+ 21 - QD LYS+ 32 14.33 +/- 0.65 0.082% * 0.0733% (0.22 0.02 0.02) = 0.000% HN LYS+ 21 - QD LYS+ 118 62.41 +/-12.11 0.000% * 0.2801% (0.82 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.09 A, kept. Peak 1464 (7.55, 1.29, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.533, support = 8.17, residual support = 116.0: HN LYS+ 21 - QG LYS+ 21 3.70 +/- 0.31 99.963% * 99.6316% (0.53 8.17 115.96) = 100.000% kept HN LYS+ 21 - QG LYS+ 99 23.24 +/- 5.87 0.034% * 0.1953% (0.43 0.02 0.02) = 0.000% HN LYS+ 21 - QG LYS+ 92 23.92 +/- 3.85 0.004% * 0.1731% (0.38 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.08 A, kept. Peak 1465 (8.54, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 6.69, residual support = 81.4: HN TYR 22 - QG LYS+ 21 3.46 +/- 0.44 96.506% * 99.4356% (0.70 6.69 81.42) = 99.999% kept HN GLU- 94 - QG LYS+ 92 6.40 +/- 0.91 3.419% * 0.0326% (0.08 0.02 0.02) = 0.001% HN TYR 22 - QG LYS+ 99 23.18 +/- 5.72 0.015% * 0.2380% (0.56 0.02 0.02) = 0.000% HN GLU- 94 - QG LYS+ 99 13.79 +/- 1.86 0.054% * 0.0368% (0.09 0.02 0.02) = 0.000% HN TYR 22 - QG LYS+ 92 23.53 +/- 3.26 0.002% * 0.2110% (0.49 0.02 0.02) = 0.000% HN GLU- 94 - QG LYS+ 21 23.12 +/- 4.40 0.004% * 0.0460% (0.11 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1466 (7.55, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.704, support = 8.17, residual support = 116.0: O HN LYS+ 21 - HB3 LYS+ 21 2.76 +/- 0.46 100.000% *100.0000% (0.70 10.0 8.17 115.96) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1467 (7.56, 1.48, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.765, support = 8.17, residual support = 116.0: O HN LYS+ 21 - HB2 LYS+ 21 2.58 +/- 0.43 100.000% *100.0000% (0.76 10.0 8.17 115.96) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1468 (7.55, 5.38, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.643, support = 8.9, residual support = 116.0: O HN LYS+ 21 - HA LYS+ 21 2.90 +/- 0.01 100.000% *100.0000% (0.64 10.0 8.90 115.96) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1469 (8.54, 5.38, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 6.79, residual support = 81.4: O HN TYR 22 - HA LYS+ 21 2.18 +/- 0.01 100.000% * 99.9845% (0.84 10.0 6.79 81.42) = 100.000% kept HN GLU- 94 - HA LYS+ 21 24.08 +/- 4.44 0.000% * 0.0155% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1470 (8.54, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.692, support = 6.45, residual support = 81.4: HN TYR 22 - HB2 LYS+ 21 4.42 +/- 0.33 99.996% * 99.8934% (0.69 6.45 81.42) = 100.000% kept HN GLU- 94 - HB2 LYS+ 21 25.62 +/- 4.53 0.004% * 0.1066% (0.24 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1471 (8.54, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 6.69, residual support = 81.4: HN TYR 22 - HB3 LYS+ 21 4.26 +/- 0.32 99.990% * 99.9538% (0.73 6.69 81.42) = 100.000% kept HN GLU- 94 - HB3 LYS+ 21 25.55 +/- 4.59 0.010% * 0.0462% (0.11 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1472 (8.04, 1.29, 25.04 ppm): 18 chemical-shift based assignments, quality = 0.492, support = 2.48, residual support = 9.09: HN LYS+ 92 - QG LYS+ 92 2.73 +/- 0.66 97.244% * 68.3072% (0.49 2.48 9.09) = 99.088% kept HN PHE 91 - QG LYS+ 92 5.75 +/- 0.75 2.419% * 25.2140% (0.24 1.88 8.45) = 0.910% kept HN ASP- 44 - QG LYS+ 99 17.49 +/- 5.99 0.167% * 0.5184% (0.47 0.02 0.02) = 0.001% HN LEU 35 - QG LYS+ 21 11.86 +/- 0.62 0.032% * 0.4389% (0.39 0.02 0.02) = 0.000% HN ASP- 44 - QG LYS+ 92 13.90 +/- 3.47 0.026% * 0.4596% (0.41 0.02 0.02) = 0.000% HN PHE 91 - QG LYS+ 99 17.36 +/- 4.73 0.022% * 0.3021% (0.27 0.02 0.02) = 0.000% HN LEU 35 - QG LYS+ 99 19.02 +/- 4.68 0.018% * 0.3514% (0.32 0.02 0.02) = 0.000% HN LYS+ 92 - QG LYS+ 99 16.14 +/- 3.62 0.009% * 0.6206% (0.56 0.02 0.02) = 0.000% HN LEU 35 - QG LYS+ 92 17.32 +/- 3.12 0.016% * 0.3115% (0.28 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 99 19.44 +/- 6.58 0.028% * 0.0840% (0.08 0.02 0.02) = 0.000% HN ASP- 44 - QG LYS+ 21 17.89 +/- 0.81 0.003% * 0.6475% (0.58 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 21 14.02 +/- 0.86 0.011% * 0.1049% (0.09 0.02 0.02) = 0.000% HN LYS+ 92 - QG LYS+ 21 25.17 +/- 3.43 0.001% * 0.7752% (0.70 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 92 18.57 +/- 4.62 0.004% * 0.0745% (0.07 0.02 0.02) = 0.000% HN PHE 91 - QG LYS+ 21 24.81 +/- 2.45 0.001% * 0.3773% (0.34 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 99 37.45 +/- 2.43 0.000% * 0.4507% (0.41 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 21 51.65 +/-11.40 0.000% * 0.5629% (0.51 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 92 46.37 +/- 6.56 0.000% * 0.3995% (0.36 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1473 (8.90, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.367, support = 7.4, residual support = 33.0: HN LEU 7 - QG LYS+ 21 4.94 +/- 0.59 98.009% * 98.3427% (0.37 7.41 33.04) = 99.994% kept HN VAL 43 - QG LYS+ 99 18.01 +/- 5.41 0.522% * 0.4006% (0.55 0.02 0.02) = 0.002% HN VAL 43 - QG LYS+ 92 14.55 +/- 2.98 0.546% * 0.3552% (0.49 0.02 0.02) = 0.002% HN LEU 7 - QG LYS+ 99 23.01 +/- 6.34 0.824% * 0.2127% (0.29 0.02 0.02) = 0.002% HN VAL 43 - QG LYS+ 21 16.76 +/- 0.76 0.079% * 0.5004% (0.69 0.02 0.02) = 0.000% HN LEU 7 - QG LYS+ 92 22.44 +/- 3.32 0.019% * 0.1885% (0.26 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 1 structures by 0.39 A, kept. Peak 1474 (6.92, 2.26, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 6.31, residual support = 178.3: O QD TYR 22 - HB3 TYR 22 2.34 +/- 0.04 99.975% * 99.7989% (0.55 10.0 6.31 178.29) = 100.000% kept QD TYR 77 - HB3 TYR 22 9.56 +/- 0.34 0.022% * 0.0850% (0.47 1.0 0.02 0.02) = 0.000% HN GLY 59 - HB3 TYR 22 14.03 +/- 1.34 0.003% * 0.0195% (0.11 1.0 0.02 0.02) = 0.000% HD22 ASN 88 - HB3 TYR 22 21.02 +/- 2.82 0.000% * 0.0965% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1475 (8.53, 2.26, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 7.62, residual support = 178.3: O HN TYR 22 - HB3 TYR 22 2.28 +/- 0.05 99.999% * 99.9857% (0.58 10.0 7.62 178.29) = 100.000% kept HN ASN 12 - HB3 TYR 22 16.25 +/- 0.82 0.001% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1476 (6.92, 3.17, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 6.31, residual support = 178.3: O QD TYR 22 - HB2 TYR 22 2.54 +/- 0.08 99.973% * 99.7989% (0.52 10.0 6.31 178.29) = 100.000% kept QD TYR 77 - HB2 TYR 22 10.33 +/- 0.39 0.023% * 0.0850% (0.44 1.0 0.02 0.02) = 0.000% HN GLY 59 - HB2 TYR 22 14.45 +/- 1.39 0.004% * 0.0195% (0.10 1.0 0.02 0.02) = 0.000% HD22 ASN 88 - HB2 TYR 22 21.24 +/- 2.58 0.000% * 0.0965% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1477 (8.53, 3.17, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.551, support = 7.77, residual support = 178.3: O HN TYR 22 - HB2 TYR 22 3.48 +/- 0.06 99.992% * 99.9857% (0.55 10.0 7.77 178.29) = 100.000% kept HN ASN 12 - HB2 TYR 22 17.07 +/- 1.00 0.008% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1478 (6.92, 5.25, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 7.08, residual support = 178.3: QD TYR 22 - HA TYR 22 2.71 +/- 0.22 99.981% * 99.4345% (0.89 7.08 178.29) = 100.000% kept QD TYR 77 - HA TYR 22 11.84 +/- 0.25 0.016% * 0.2392% (0.76 0.02 0.02) = 0.000% HD22 ASN 88 - HA TYR 22 22.90 +/- 3.00 0.000% * 0.2715% (0.86 0.02 0.02) = 0.000% HN GLY 59 - HA TYR 22 16.92 +/- 1.37 0.002% * 0.0548% (0.17 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1479 (8.55, 5.25, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 9.14, residual support = 178.3: O HN TYR 22 - HA TYR 22 2.94 +/- 0.00 99.999% * 99.9126% (0.64 10.0 9.14 178.29) = 100.000% kept HN GLU- 94 - HA TYR 22 23.03 +/- 4.51 0.001% * 0.0874% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.86, 3.17, 41.54 ppm): 13 chemical-shift based assignments, quality = 0.557, support = 2.43, residual support = 10.6: QD1 LEU 68 - HB2 TYR 22 2.14 +/- 0.41 89.090% * 48.7587% (0.58 2.28 5.84) = 89.647% kept QD1 LEU 7 - HB2 TYR 22 3.53 +/- 0.48 10.413% * 48.1620% (0.35 3.70 51.58) = 10.350% kept QD1 ILE 9 - HB2 TYR 22 6.13 +/- 0.69 0.249% * 0.3720% (0.51 0.02 7.90) = 0.002% QG2 ILE 79 - HB2 TYR 22 6.73 +/- 0.59 0.145% * 0.1923% (0.26 0.02 0.02) = 0.001% QG2 ILE 9 - HB2 TYR 22 8.29 +/- 1.35 0.050% * 0.3277% (0.44 0.02 7.90) = 0.000% QD1 LEU 50 - HB2 TYR 22 9.19 +/- 0.85 0.021% * 0.3582% (0.49 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 TYR 22 10.63 +/- 1.27 0.012% * 0.4279% (0.58 0.02 0.02) = 0.000% HG LEU 71 - HB2 TYR 22 9.70 +/- 0.51 0.013% * 0.1324% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HB2 TYR 22 11.71 +/- 0.78 0.004% * 0.3204% (0.43 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 TYR 22 12.97 +/- 0.66 0.003% * 0.3114% (0.42 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 TYR 22 15.04 +/- 0.54 0.001% * 0.2087% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 TYR 22 16.44 +/- 0.88 0.001% * 0.3434% (0.47 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 TYR 22 47.66 +/- 9.23 0.000% * 0.0849% (0.12 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.86, 2.26, 41.54 ppm): 13 chemical-shift based assignments, quality = 0.527, support = 2.7, residual support = 33.7: QD1 LEU 7 - HB3 TYR 22 2.57 +/- 0.44 54.404% * 43.8906% (0.53 1.00 2.94 51.58) = 60.945% kept QD1 LEU 68 - HB3 TYR 22 2.74 +/- 0.50 43.417% * 34.6692% (0.53 1.00 2.32 5.84) = 38.419% kept QD1 ILE 9 - HB3 TYR 22 5.16 +/- 0.75 1.438% * 17.2522% (0.37 1.00 1.65 7.90) = 0.633% kept QG2 ILE 9 - HB3 TYR 22 7.64 +/- 1.36 0.339% * 0.1674% (0.30 1.00 0.02 7.90) = 0.001% QG2 ILE 79 - HB3 TYR 22 6.21 +/- 0.63 0.290% * 0.0766% (0.14 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HB3 TYR 22 8.75 +/- 0.81 0.041% * 0.3408% (0.60 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 TYR 22 10.66 +/- 1.19 0.013% * 0.3174% (0.56 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 TYR 22 11.20 +/- 0.71 0.010% * 0.2634% (0.47 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - HB3 TYR 22 8.92 +/- 0.87 0.040% * 0.0602% (0.11 1.00 0.02 0.02) = 0.000% T QG1 VAL 84 - HB3 TYR 22 16.55 +/- 0.84 0.001% * 1.8092% (0.32 10.00 0.02 0.02) = 0.000% T QG2 VAL 84 - HB3 TYR 22 15.06 +/- 0.54 0.001% * 0.8574% (0.15 10.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 TYR 22 12.61 +/- 0.67 0.004% * 0.1542% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 TYR 22 47.80 +/- 9.60 0.000% * 0.1414% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1482 (0.64, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 6.42, residual support = 32.6: QG1 VAL 4 - HB3 TYR 22 4.29 +/- 0.40 63.685% * 87.0618% (0.60 6.48 32.97) = 98.825% kept QB ALA 24 - HB3 TYR 22 6.61 +/- 0.21 4.974% * 12.6590% (0.47 1.21 0.02) = 1.122% kept QD1 LEU 31 - HB3 TYR 22 5.12 +/- 1.00 29.485% * 0.0935% (0.21 0.02 4.37) = 0.049% QD1 ILE 48 - HB3 TYR 22 8.16 +/- 0.95 1.633% * 0.1334% (0.30 0.02 0.02) = 0.004% QG2 THR 10 - HB3 TYR 22 11.20 +/- 0.71 0.224% * 0.0524% (0.12 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.04 A, kept. Peak 1483 (3.92, 2.26, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.597, support = 5.65, residual support = 110.3: HD3 PRO 23 - HB3 TYR 22 4.32 +/- 0.20 98.873% * 98.7986% (0.60 5.65 110.27) = 99.998% kept HA2 GLY 76 - HB3 TYR 22 11.42 +/- 0.48 0.316% * 0.3441% (0.59 0.02 0.02) = 0.001% HB3 SER 27 - HB3 TYR 22 10.66 +/- 0.52 0.454% * 0.2163% (0.37 0.02 0.02) = 0.001% HA GLU- 36 - HB3 TYR 22 12.93 +/- 0.71 0.153% * 0.1338% (0.23 0.02 0.02) = 0.000% HA VAL 38 - HB3 TYR 22 12.63 +/- 0.98 0.185% * 0.0483% (0.08 0.02 0.02) = 0.000% QA GLY 86 - HB3 TYR 22 19.80 +/- 1.69 0.012% * 0.3373% (0.58 0.02 0.02) = 0.000% QA GLY 87 - HB3 TYR 22 21.17 +/- 1.28 0.008% * 0.1216% (0.21 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.07 A, kept. Peak 1484 (4.03, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 6.2, residual support = 110.3: HD2 PRO 23 - HB3 TYR 22 4.71 +/- 0.10 99.905% * 99.4484% (0.47 6.20 110.27) = 100.000% kept HA1 GLY 40 - HB3 TYR 22 17.08 +/- 0.84 0.046% * 0.1167% (0.17 0.02 0.02) = 0.000% HA1 GLY 53 - HB3 TYR 22 18.29 +/- 1.13 0.031% * 0.0735% (0.11 0.02 0.02) = 0.000% HA VAL 97 - HB3 TYR 22 22.98 +/- 4.62 0.017% * 0.0568% (0.08 0.02 0.02) = 0.000% HA VAL 114 - HB3 TYR 22 57.85 +/-11.37 0.000% * 0.3047% (0.44 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.12 A, kept. Peak 1485 (4.04, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.2, residual support = 110.3: T HD2 PRO 23 - HB2 TYR 22 3.82 +/- 0.24 99.977% * 99.8388% (0.58 10.00 6.20 110.27) = 100.000% kept HA1 GLY 40 - HB2 TYR 22 17.23 +/- 0.84 0.013% * 0.0770% (0.44 1.00 0.02 0.02) = 0.000% HB2 SER 45 - HB2 TYR 22 18.22 +/- 0.61 0.009% * 0.0176% (0.10 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 TYR 22 38.20 +/- 8.49 0.000% * 0.0414% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 114 - HB2 TYR 22 57.70 +/-10.99 0.000% * 0.0251% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 1486 (3.93, 3.17, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 5.65, residual support = 110.3: T HD3 PRO 23 - HB2 TYR 22 2.90 +/- 0.32 99.426% * 99.5802% (0.49 10.00 5.65 110.27) = 100.000% kept HA LEU 28 - HB2 TYR 22 7.61 +/- 0.62 0.420% * 0.0209% (0.10 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB2 TYR 22 9.13 +/- 0.47 0.118% * 0.0447% (0.22 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 TYR 22 12.70 +/- 0.45 0.018% * 0.0955% (0.47 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 TYR 22 12.93 +/- 0.66 0.016% * 0.0723% (0.35 1.00 0.02 0.02) = 0.000% QA GLY 86 - HB2 TYR 22 19.97 +/- 1.65 0.001% * 0.1190% (0.58 1.00 0.02 0.02) = 0.000% QA GLY 87 - HB2 TYR 22 21.40 +/- 1.19 0.001% * 0.0675% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1487 (4.04, 5.25, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 7.31, residual support = 110.3: O T HD2 PRO 23 - HA TYR 22 1.94 +/- 0.03 100.000% * 99.8388% (0.99 10.0 10.00 7.31 110.27) = 100.000% kept HA1 GLY 40 - HA TYR 22 17.31 +/- 0.82 0.000% * 0.0770% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 45 - HA TYR 22 19.75 +/- 0.66 0.000% * 0.0176% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA TYR 22 38.32 +/- 8.81 0.000% * 0.0414% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HA TYR 22 57.74 +/-11.19 0.000% * 0.0251% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1488 (3.93, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.831, support = 6.75, residual support = 110.3: O T HD3 PRO 23 - HA TYR 22 2.51 +/- 0.12 99.945% * 99.5802% (0.83 10.0 10.00 6.75 110.27) = 100.000% kept HB3 SER 27 - HA TYR 22 10.64 +/- 0.50 0.019% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA LEU 28 - HA TYR 22 10.02 +/- 0.60 0.027% * 0.0209% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HA TYR 22 13.45 +/- 0.39 0.004% * 0.0955% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HA TYR 22 13.64 +/- 0.55 0.004% * 0.0723% (0.60 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HA TYR 22 21.20 +/- 1.88 0.000% * 0.1190% (0.99 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HA TYR 22 22.87 +/- 1.44 0.000% * 0.0675% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.24, 5.25, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.361, support = 6.72, residual support = 174.4: O T HB3 TYR 22 - HA TYR 22 3.05 +/- 0.02 87.234% * 70.4627% (0.37 10.0 10.00 6.76 178.29) = 94.344% kept T HG2 PRO 23 - HA TYR 22 4.21 +/- 0.03 12.721% * 28.9681% (0.15 1.0 10.00 6.07 110.27) = 5.656% kept HG2 MET 46 - HA TYR 22 14.93 +/- 1.41 0.008% * 0.1629% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HA TYR 22 11.84 +/- 0.28 0.026% * 0.0290% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HA TYR 22 21.31 +/- 4.43 0.005% * 0.1290% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - HA TYR 22 16.71 +/- 0.78 0.003% * 0.1063% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HA TYR 22 17.55 +/- 0.83 0.003% * 0.0579% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HA TYR 22 21.71 +/- 1.30 0.001% * 0.0842% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1490 (1.95, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.446, support = 6.07, residual support = 110.3: T HG3 PRO 23 - HA TYR 22 4.50 +/- 0.08 98.633% * 99.2994% (0.45 10.00 6.07 110.27) = 99.998% kept HB2 LEU 71 - HA TYR 22 11.48 +/- 0.55 0.377% * 0.1986% (0.89 1.00 0.02 0.02) = 0.001% HB3 GLU- 19 - HA TYR 22 11.23 +/- 0.32 0.416% * 0.1343% (0.60 1.00 0.02 0.02) = 0.001% HB2 LYS+ 33 - HA TYR 22 11.29 +/- 0.60 0.417% * 0.0552% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HA TYR 22 15.45 +/- 0.83 0.065% * 0.1693% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HA TYR 22 14.65 +/- 0.45 0.085% * 0.0993% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HA TYR 22 22.21 +/- 0.81 0.007% * 0.0438% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.43 A, kept. Peak 1491 (0.86, 5.25, 54.49 ppm): 13 chemical-shift based assignments, quality = 0.86, support = 2.3, residual support = 8.07: T QD1 LEU 68 - HA TYR 22 4.08 +/- 0.34 69.327% * 80.6818% (0.86 10.00 2.27 5.84) = 94.702% kept QD1 LEU 7 - HA TYR 22 5.02 +/- 0.41 22.815% * 12.7375% (0.86 1.00 3.16 51.58) = 4.920% kept QD1 ILE 9 - HA TYR 22 6.58 +/- 0.57 4.586% * 4.6735% (0.60 1.00 1.66 7.90) = 0.363% T QG2 ILE 9 - HA TYR 22 8.96 +/- 1.07 0.968% * 0.4527% (0.48 10.00 0.02 7.90) = 0.007% T QG2 ILE 79 - HA TYR 22 8.55 +/- 0.62 0.905% * 0.2071% (0.22 10.00 0.02 0.02) = 0.003% T QD1 LEU 50 - HA TYR 22 11.10 +/- 0.82 0.190% * 0.9219% (0.99 10.00 0.02 0.02) = 0.003% QD2 LEU 37 - HA TYR 22 10.12 +/- 1.26 0.415% * 0.0859% (0.92 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - HA TYR 22 9.39 +/- 0.83 0.636% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA TYR 22 12.86 +/- 0.65 0.074% * 0.0712% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA TYR 22 13.58 +/- 0.72 0.058% * 0.0417% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA TYR 22 18.08 +/- 0.86 0.009% * 0.0489% (0.52 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HA TYR 22 16.73 +/- 0.53 0.015% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA TYR 22 47.70 +/- 9.40 0.000% * 0.0382% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1492 (0.64, 5.25, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 6.07, residual support = 33.0: QG1 VAL 4 - HA TYR 22 3.03 +/- 0.35 96.685% * 96.7352% (0.83 1.00 6.07 32.97) = 99.990% kept QD1 LEU 31 - HA TYR 22 6.74 +/- 1.00 2.448% * 0.2160% (0.56 1.00 0.02 4.37) = 0.006% T QD1 ILE 48 - HA TYR 22 10.06 +/- 0.94 0.103% * 2.7711% (0.72 10.00 0.02 0.02) = 0.003% QB ALA 24 - HA TYR 22 7.02 +/- 0.12 0.744% * 0.2008% (0.52 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HA TYR 22 12.86 +/- 0.65 0.020% * 0.0769% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1493 (1.81, 3.17, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.415, support = 0.02, residual support = 9.85: HG LEU 35 - HB2 TYR 22 7.33 +/- 0.96 48.969% * 23.2089% (0.47 0.02 12.33) = 64.176% kept HB2 LEU 35 - HB2 TYR 22 9.22 +/- 0.94 11.920% * 23.2089% (0.47 0.02 12.33) = 15.622% kept QB GLU- 3 - HB2 TYR 22 8.43 +/- 0.35 21.337% * 7.2273% (0.15 0.02 0.02) = 8.708% kept HG2 LYS+ 32 - HB2 TYR 22 9.33 +/- 0.66 12.489% * 10.8782% (0.22 0.02 0.02) = 7.671% kept HB3 MET 46 - HB2 TYR 22 13.49 +/- 0.70 1.297% * 27.4180% (0.55 0.02 0.02) = 2.008% kept HB2 LEU 50 - HB2 TYR 22 11.47 +/- 0.83 3.987% * 8.0587% (0.16 0.02 0.02) = 1.814% kept Distance limit 4.48 A violated in 19 structures by 1.93 A, eliminated. Peak unassigned. Peak 1494 (1.83, 2.26, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.564, support = 0.0199, residual support = 10.1: HG LEU 35 - HB3 TYR 22 7.03 +/- 0.92 56.901% * 19.2096% (0.60 0.02 12.33) = 66.871% kept HB2 LEU 35 - HB3 TYR 22 8.96 +/- 0.85 12.988% * 19.2096% (0.60 0.02 12.33) = 15.264% kept HG2 LYS+ 32 - HB3 TYR 22 10.09 +/- 0.74 7.073% * 16.9996% (0.53 0.02 0.02) = 7.356% kept HB2 LEU 50 - HB3 TYR 22 10.93 +/- 0.84 5.293% * 14.9771% (0.47 0.02 0.02) = 4.850% kept QB LYS+ 32 - HB3 TYR 22 9.02 +/- 0.82 14.984% * 4.3631% (0.14 0.02 0.02) = 4.000% kept HB3 MET 46 - HB3 TYR 22 13.46 +/- 0.74 1.236% * 16.9996% (0.53 0.02 0.02) = 1.285% kept HG3 PRO 17 - HB3 TYR 22 14.24 +/- 1.43 1.113% * 3.8784% (0.12 0.02 0.02) = 0.264% HB VAL 82 - HB3 TYR 22 16.45 +/- 1.06 0.411% * 4.3631% (0.14 0.02 0.02) = 0.110% Distance limit 4.63 A violated in 17 structures by 1.72 A, eliminated. Peak unassigned. Peak 1495 (4.53, 2.21, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 4.83, residual support = 79.8: O HA PRO 23 - HG2 PRO 23 3.88 +/- 0.00 99.721% * 99.4105% (0.96 10.0 4.83 79.77) = 100.000% kept HA LYS+ 20 - HG2 PRO 23 10.62 +/- 0.17 0.238% * 0.0920% (0.89 1.0 0.02 0.02) = 0.000% HA THR 41 - HG2 PRO 23 21.19 +/- 2.08 0.005% * 0.0962% (0.93 1.0 0.02 0.02) = 0.000% HA SER 45 - HG2 PRO 23 20.85 +/- 1.18 0.004% * 0.0894% (0.86 1.0 0.02 0.02) = 0.000% HB THR 10 - HG2 PRO 23 17.43 +/- 1.22 0.014% * 0.0222% (0.21 1.0 0.02 0.02) = 0.000% HB THR 11 - HG2 PRO 23 20.62 +/- 1.22 0.005% * 0.0604% (0.58 1.0 0.02 0.02) = 0.000% HA TYR 100 - HG2 PRO 23 27.45 +/- 6.85 0.005% * 0.0447% (0.43 1.0 0.02 0.02) = 0.000% HA MET 96 - HG2 PRO 23 25.75 +/- 5.89 0.003% * 0.0340% (0.33 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HG2 PRO 23 25.78 +/- 4.52 0.002% * 0.0447% (0.43 1.0 0.02 0.02) = 0.000% HA PHE 91 - HG2 PRO 23 28.09 +/- 2.45 0.001% * 0.0864% (0.83 1.0 0.02 0.02) = 0.000% HA THR 14 - HG2 PRO 23 23.40 +/- 0.77 0.002% * 0.0197% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1496 (4.52, 1.99, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.333, support = 5.81, residual support = 79.8: O HA PRO 23 - HG3 PRO 23 3.97 +/- 0.00 99.745% * 99.3373% (0.33 10.0 5.81 79.77) = 100.000% kept HA LYS+ 20 - HG3 PRO 23 11.22 +/- 0.09 0.196% * 0.0739% (0.25 1.0 0.02 0.02) = 0.000% HA THR 41 - HG3 PRO 23 20.69 +/- 2.00 0.007% * 0.1055% (0.35 1.0 0.02 0.02) = 0.000% HB THR 11 - HG3 PRO 23 20.18 +/- 1.22 0.006% * 0.0933% (0.31 1.0 0.02 0.02) = 0.000% HA SER 45 - HG3 PRO 23 19.65 +/- 1.14 0.007% * 0.0696% (0.23 1.0 0.02 0.02) = 0.000% HA MET 96 - HG3 PRO 23 24.82 +/- 6.21 0.005% * 0.0653% (0.22 1.0 0.02 0.02) = 0.000% HA THR 62 - HG3 PRO 23 17.54 +/- 1.80 0.017% * 0.0166% (0.06 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HG3 PRO 23 24.77 +/- 4.71 0.003% * 0.0781% (0.26 1.0 0.02 0.02) = 0.000% HA TYR 100 - HG3 PRO 23 26.79 +/- 6.82 0.008% * 0.0240% (0.08 1.0 0.02 0.02) = 0.000% HA THR 14 - HG3 PRO 23 23.15 +/- 0.74 0.003% * 0.0442% (0.15 1.0 0.02 0.02) = 0.000% HA PHE 91 - HG3 PRO 23 27.04 +/- 2.47 0.001% * 0.0653% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HG3 PRO 23 28.12 +/- 2.10 0.001% * 0.0268% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1497 (3.59, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.256, support = 3.22, residual support = 17.3: HA ALA 24 - HG3 PRO 23 5.91 +/- 0.10 23.152% * 76.9970% (0.33 1.00 4.13 22.67) = 54.702% kept HA2 GLY 25 - HG3 PRO 23 4.83 +/- 0.18 76.361% * 19.3300% (0.16 1.00 2.13 10.87) = 45.295% kept HA LYS+ 32 - HG3 PRO 23 11.36 +/- 0.52 0.477% * 0.1662% (0.15 1.00 0.02 0.02) = 0.002% T HD3 PRO 17 - HG3 PRO 23 21.53 +/- 0.86 0.010% * 3.5068% (0.31 10.00 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.49 A, kept. Peak 1498 (0.63, 1.99, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 3.95, residual support = 27.7: QG1 VAL 4 - HG3 PRO 23 4.67 +/- 0.23 76.436% * 38.8090% (0.35 3.47 29.36) = 75.800% kept QB ALA 24 - HG3 PRO 23 6.09 +/- 0.07 15.518% * 61.0100% (0.35 5.46 22.67) = 24.192% kept QD1 LEU 31 - HG3 PRO 23 7.70 +/- 0.87 5.666% * 0.0357% (0.06 0.02 0.52) = 0.005% QD1 LEU 35 - HG3 PRO 23 8.93 +/- 0.86 1.905% * 0.0458% (0.07 0.02 0.02) = 0.002% QD1 ILE 48 - HG3 PRO 23 11.49 +/- 1.02 0.407% * 0.0578% (0.09 0.02 0.02) = 0.001% QG2 THR 10 - HG3 PRO 23 15.21 +/- 0.82 0.069% * 0.0417% (0.06 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.22 A, kept. Peak 1499 (1.12, 2.21, 27.95 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 0.0198, residual support = 0.0882: T HB3 LEU 68 - HG2 PRO 23 8.33 +/- 0.90 33.887% * 60.4098% (0.86 10.00 0.02 0.10) = 83.040% kept QG2 THR 2 - HG2 PRO 23 7.69 +/- 1.41 45.545% * 6.6025% (0.94 1.00 0.02 0.02) = 12.198% kept HB3 LYS+ 20 - HG2 PRO 23 9.39 +/- 0.32 14.119% * 6.7210% (0.96 1.00 0.02 0.02) = 3.849% kept HG3 LYS+ 20 - HG2 PRO 23 12.10 +/- 0.30 2.933% * 3.5439% (0.51 1.00 0.02 0.02) = 0.422% QG2 THR 10 - HG2 PRO 23 15.77 +/- 0.74 0.607% * 5.9123% (0.84 1.00 0.02 0.02) = 0.146% HG3 ARG+ 78 - HG2 PRO 23 17.03 +/- 0.65 0.405% * 6.0410% (0.86 1.00 0.02 0.02) = 0.099% HG3 LYS+ 32 - HG2 PRO 23 13.46 +/- 0.54 1.580% * 1.4997% (0.21 1.00 0.02 0.02) = 0.096% QG2 THR 14 - HG2 PRO 23 17.66 +/- 0.93 0.303% * 6.5006% (0.93 1.00 0.02 0.02) = 0.080% QG2 THR 11 - HG2 PRO 23 15.77 +/- 0.95 0.621% * 2.7692% (0.40 1.00 0.02 0.02) = 0.070% Distance limit 4.84 A violated in 17 structures by 1.81 A, eliminated. Peak unassigned. Peak 1500 (0.65, 2.21, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.552, support = 3.54, residual support = 28.6: QG1 VAL 4 - HG2 PRO 23 3.87 +/- 0.34 94.605% * 25.3206% (0.58 1.00 3.47 29.36) = 89.166% kept T QB ALA 24 - HG2 PRO 23 6.67 +/- 0.06 3.918% * 74.2139% (0.30 10.00 4.12 22.67) = 10.823% kept QD1 LEU 31 - HG2 PRO 23 8.68 +/- 0.90 1.338% * 0.1925% (0.77 1.00 0.02 0.52) = 0.010% QD1 ILE 48 - HG2 PRO 23 12.40 +/- 1.02 0.115% * 0.2220% (0.89 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HG2 PRO 23 15.77 +/- 0.74 0.024% * 0.0510% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1501 (1.81, 4.04, 51.25 ppm): 6 chemical-shift based assignments, quality = 0.269, support = 0.02, residual support = 1.08: QB GLU- 3 - HD2 PRO 23 7.78 +/- 0.46 66.111% * 7.2273% (0.12 0.02 2.62) = 40.645% kept HG LEU 35 - HD2 PRO 23 9.77 +/- 0.96 19.467% * 23.2089% (0.39 0.02 0.02) = 38.435% kept HB2 LEU 35 - HD2 PRO 23 11.57 +/- 0.79 6.374% * 23.2089% (0.39 0.02 0.02) = 12.585% kept HG2 LYS+ 32 - HD2 PRO 23 11.76 +/- 0.45 5.898% * 10.8782% (0.18 0.02 0.02) = 5.458% kept HB3 MET 46 - HD2 PRO 23 16.27 +/- 0.86 0.853% * 27.4180% (0.46 0.02 0.02) = 1.989% kept HB2 LEU 50 - HD2 PRO 23 15.14 +/- 0.79 1.297% * 8.0587% (0.14 0.02 0.02) = 0.889% kept Distance limit 4.11 A violated in 20 structures by 3.12 A, eliminated. Peak unassigned. Peak 1502 (3.16, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 6.2, residual support = 110.3: T HB2 TYR 22 - HD2 PRO 23 3.82 +/- 0.24 99.995% * 99.9491% (0.30 10.00 6.20 110.27) = 100.000% kept HB2 PHE 16 - HD2 PRO 23 20.06 +/- 0.63 0.005% * 0.0509% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.03 A, kept. Peak 1503 (3.18, 3.92, 51.25 ppm): 1 chemical-shift based assignment, quality = 0.482, support = 5.65, residual support = 110.3: T HB2 TYR 22 - HD3 PRO 23 2.90 +/- 0.32 100.000% *100.0000% (0.48 10.00 5.65 110.27) = 100.000% kept Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.33, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.345, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HD3 PRO 23 16.69 +/- 1.62 89.561% * 76.5347% (0.35 0.02 0.02) = 96.550% kept HG2 GLN 56 - HD3 PRO 23 24.36 +/- 1.52 10.439% * 23.4653% (0.11 0.02 0.02) = 3.450% kept Distance limit 4.25 A violated in 20 structures by 12.12 A, eliminated. Peak unassigned. Peak 1505 (2.22, 3.92, 51.25 ppm): 6 chemical-shift based assignments, quality = 0.47, support = 5.32, residual support = 79.8: O T HG2 PRO 23 - HD3 PRO 23 2.87 +/- 0.00 99.762% * 99.1307% (0.47 10.0 10.00 5.32 79.77) = 100.000% kept T HG3 GLU- 36 - HD3 PRO 23 14.19 +/- 1.10 0.008% * 0.6230% (0.30 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HD3 PRO 23 9.25 +/- 1.73 0.221% * 0.0158% (0.08 1.0 1.00 0.02 2.62) = 0.000% HG2 MET 46 - HD3 PRO 23 15.16 +/- 1.58 0.006% * 0.0540% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HD3 PRO 23 17.90 +/- 0.95 0.002% * 0.1018% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HD3 PRO 23 21.10 +/- 4.53 0.002% * 0.0746% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.97, 3.92, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.43, support = 5.86, residual support = 78.5: O T HG3 PRO 23 - HD3 PRO 23 2.30 +/- 0.00 93.182% * 73.1418% (0.44 10.0 10.00 5.91 79.77) = 97.550% kept T HB3 MET 26 - HD3 PRO 23 3.90 +/- 0.62 6.799% * 25.1720% (0.15 1.0 10.00 3.75 28.83) = 2.450% kept T HB2 LYS+ 33 - HD3 PRO 23 10.30 +/- 0.56 0.012% * 0.8137% (0.49 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 36 - HD3 PRO 23 14.62 +/- 0.46 0.001% * 0.7314% (0.44 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HD3 PRO 23 12.40 +/- 0.27 0.004% * 0.0182% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HD3 PRO 23 15.65 +/- 0.91 0.001% * 0.0495% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HD3 PRO 23 17.95 +/- 1.00 0.000% * 0.0623% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 23 26.15 +/- 5.83 0.000% * 0.0110% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.83, 3.92, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.399, support = 0.0199, residual support = 0.0199: HG LEU 35 - HD3 PRO 23 9.05 +/- 1.02 40.933% * 15.3202% (0.41 0.02 0.02) = 44.621% kept HG2 LYS+ 32 - HD3 PRO 23 10.33 +/- 0.40 18.135% * 18.1793% (0.48 0.02 0.02) = 23.458% kept HB2 LEU 35 - HD3 PRO 23 10.84 +/- 0.90 13.297% * 15.3202% (0.41 0.02 0.02) = 14.495% kept QB LYS+ 32 - HD3 PRO 23 10.06 +/- 0.52 21.774% * 7.5405% (0.20 0.02 0.02) = 11.682% kept HB2 LEU 50 - HD3 PRO 23 14.10 +/- 0.86 2.986% * 17.3504% (0.46 0.02 0.02) = 3.687% kept HB3 MET 46 - HD3 PRO 23 15.18 +/- 0.83 1.778% * 11.8653% (0.31 0.02 0.02) = 1.501% kept HG3 PRO 17 - HD3 PRO 23 18.25 +/- 1.32 0.677% * 6.8838% (0.18 0.02 0.02) = 0.331% HB VAL 82 - HD3 PRO 23 19.43 +/- 1.12 0.420% * 7.5405% (0.20 0.02 0.02) = 0.225% Distance limit 3.95 A violated in 20 structures by 3.74 A, eliminated. Peak unassigned. Peak 1508 (1.83, 1.99, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.283, support = 0.0199, residual support = 0.0199: HG LEU 35 - HG3 PRO 23 11.12 +/- 1.07 30.879% * 5.7007% (0.30 1.00 0.02 0.02) = 27.964% kept HG2 LYS+ 32 - HG3 PRO 23 11.51 +/- 0.38 23.504% * 6.7646% (0.36 1.00 0.02 0.02) = 25.258% kept T HB3 MET 46 - HG3 PRO 23 16.91 +/- 0.86 2.345% * 44.1512% (0.23 10.00 0.02 0.02) = 16.448% kept QB LYS+ 32 - HG3 PRO 23 11.41 +/- 0.53 25.357% * 2.8058% (0.15 1.00 0.02 0.02) = 11.303% kept HB2 LEU 35 - HG3 PRO 23 12.85 +/- 0.96 12.446% * 5.7007% (0.30 1.00 0.02 0.02) = 11.271% kept HB2 LEU 50 - HG3 PRO 23 15.54 +/- 0.81 4.065% * 6.4562% (0.34 1.00 0.02 0.02) = 4.169% kept T HG3 PRO 17 - HG3 PRO 23 20.50 +/- 1.35 0.817% * 25.6149% (0.14 10.00 0.02 0.02) = 3.325% kept HB VAL 82 - HG3 PRO 23 21.40 +/- 1.14 0.586% * 2.8058% (0.15 1.00 0.02 0.02) = 0.261% Distance limit 2.78 A violated in 20 structures by 6.22 A, eliminated. Peak unassigned. Peak 1509 (5.25, 1.99, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.36, support = 6.07, residual support = 110.3: T HA TYR 22 - HG3 PRO 23 4.50 +/- 0.08 99.916% * 99.8855% (0.36 10.00 6.07 110.27) = 100.000% kept HA ALA 81 - HG3 PRO 23 16.84 +/- 0.92 0.040% * 0.0836% (0.30 1.00 0.02 0.02) = 0.000% HA LEU 50 - HG3 PRO 23 16.45 +/- 0.74 0.044% * 0.0309% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.05 A, kept. Peak 1510 (5.25, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.959, support = 6.07, residual support = 110.3: T HA TYR 22 - HG2 PRO 23 4.21 +/- 0.03 99.960% * 99.8855% (0.96 10.00 6.07 110.27) = 100.000% kept HA ALA 81 - HG2 PRO 23 17.76 +/- 0.90 0.019% * 0.0836% (0.80 1.00 0.02 0.02) = 0.000% HA LEU 50 - HG2 PRO 23 17.29 +/- 0.66 0.021% * 0.0309% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1511 (5.25, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.422, support = 7.31, residual support = 110.3: O T HA TYR 22 - HD2 PRO 23 1.94 +/- 0.03 100.000% * 99.9348% (0.42 10.0 10.00 7.31 110.27) = 100.000% kept HA ALA 81 - HD2 PRO 23 15.96 +/- 0.87 0.000% * 0.0652% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1513 (5.26, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 6.75, residual support = 110.3: O T HA TYR 22 - HD3 PRO 23 2.51 +/- 0.12 99.997% * 99.9473% (0.31 10.0 10.00 6.75 110.27) = 100.000% kept HA ALA 81 - HD3 PRO 23 14.92 +/- 0.90 0.003% * 0.0527% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1514 (2.19, 3.59, 54.81 ppm): 13 chemical-shift based assignments, quality = 0.507, support = 6.35, residual support = 49.9: T HB2 LEU 68 - HA ALA 24 2.92 +/- 0.60 58.686% * 65.4307% (0.50 10.00 6.19 50.03) = 79.845% kept HG LEU 68 - HA ALA 24 3.57 +/- 1.16 36.532% * 25.7377% (0.55 1.00 7.12 50.03) = 19.551% kept HB2 MET 26 - HA ALA 24 4.74 +/- 0.31 3.460% * 8.3707% (0.55 1.00 2.32 27.10) = 0.602% kept HG2 GLU- 3 - HA ALA 24 6.57 +/- 1.05 0.940% * 0.0756% (0.57 1.00 0.02 41.75) = 0.001% HG2 PRO 23 - HA ALA 24 6.95 +/- 0.07 0.358% * 0.0294% (0.22 1.00 0.02 22.67) = 0.000% HG3 GLU- 19 - HA ALA 24 15.15 +/- 0.65 0.003% * 0.0654% (0.50 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA ALA 24 12.33 +/- 0.83 0.013% * 0.0106% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA ALA 24 18.27 +/- 1.04 0.001% * 0.0627% (0.48 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA ALA 24 16.54 +/- 0.82 0.002% * 0.0218% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HA ALA 24 16.38 +/- 0.97 0.002% * 0.0155% (0.12 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HA ALA 24 22.93 +/- 5.45 0.001% * 0.0507% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA ALA 24 23.00 +/- 2.52 0.000% * 0.0723% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HA ALA 24 25.81 +/- 6.32 0.000% * 0.0569% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1515 (1.89, 3.59, 54.81 ppm): 11 chemical-shift based assignments, quality = 0.325, support = 4.03, residual support = 43.2: HB2 LYS+ 69 - HA ALA 24 4.66 +/- 0.60 59.876% * 71.4863% (0.27 4.77 43.51) = 81.701% kept HG3 GLU- 3 - HA ALA 24 5.22 +/- 1.00 38.555% * 24.8535% (0.59 0.75 41.75) = 18.291% kept HB2 LYS+ 66 - HA ALA 24 9.73 +/- 0.86 0.827% * 0.2510% (0.22 0.02 0.02) = 0.004% QB GLU- 60 - HA ALA 24 12.24 +/- 2.01 0.317% * 0.2749% (0.24 0.02 0.02) = 0.002% HB3 LYS+ 33 - HA ALA 24 13.31 +/- 0.97 0.134% * 0.4056% (0.36 0.02 0.02) = 0.001% HB2 LYS+ 58 - HA ALA 24 12.51 +/- 1.62 0.203% * 0.1323% (0.12 0.02 0.02) = 0.001% QB GLU- 98 - HA ALA 24 22.73 +/- 5.81 0.031% * 0.5110% (0.45 0.02 0.02) = 0.000% HB VAL 39 - HA ALA 24 18.56 +/- 1.11 0.016% * 0.5997% (0.53 0.02 0.02) = 0.000% QB GLU- 101 - HA ALA 24 25.72 +/- 6.70 0.009% * 0.6672% (0.59 0.02 0.02) = 0.000% QB GLU- 94 - HA ALA 24 21.00 +/- 5.02 0.027% * 0.1859% (0.17 0.02 0.02) = 0.000% QB GLU- 89 - HA ALA 24 23.50 +/- 2.54 0.004% * 0.6325% (0.56 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.03 A, kept. Peak 1516 (1.12, 3.59, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.532, support = 6.73, residual support = 49.9: T HB3 LEU 68 - HA ALA 24 2.32 +/- 1.02 94.381% * 93.9100% (0.53 10.00 6.75 50.03) = 99.718% kept QG2 THR 2 - HA ALA 24 7.85 +/- 1.61 5.510% * 4.5402% (0.58 1.00 0.88 0.13) = 0.281% T QG2 THR 10 - HA ALA 24 14.74 +/- 1.14 0.009% * 0.9191% (0.52 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 32 - HA ALA 24 11.68 +/- 0.95 0.027% * 0.2331% (0.13 10.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA ALA 24 11.44 +/- 0.41 0.037% * 0.1045% (0.59 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ALA 24 13.88 +/- 0.57 0.013% * 0.0939% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA ALA 24 13.77 +/- 0.45 0.012% * 0.0551% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HA ALA 24 15.09 +/- 0.97 0.009% * 0.0430% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HA ALA 24 17.86 +/- 0.93 0.003% * 0.1011% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.01 A, kept. Peak 1517 (0.85, 3.59, 54.81 ppm): 12 chemical-shift based assignments, quality = 0.562, support = 6.92, residual support = 50.0: QD1 LEU 68 - HA ALA 24 2.51 +/- 0.54 97.213% * 95.6345% (0.56 1.00 6.92 50.03) = 99.996% kept QD1 LEU 7 - HA ALA 24 5.06 +/- 0.43 2.087% * 0.1096% (0.22 1.00 0.02 0.02) = 0.002% HG LEU 71 - HA ALA 24 7.09 +/- 0.39 0.328% * 0.1536% (0.31 1.00 0.02 0.74) = 0.001% QD1 LEU 50 - HA ALA 24 8.16 +/- 0.59 0.170% * 0.1771% (0.36 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA ALA 24 8.72 +/- 0.53 0.105% * 0.2006% (0.41 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA ALA 24 9.93 +/- 0.91 0.051% * 0.2894% (0.59 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA ALA 24 14.74 +/- 1.14 0.004% * 2.1335% (0.43 10.00 0.02 0.02) = 0.000% QG2 ILE 9 - HA ALA 24 12.04 +/- 1.66 0.032% * 0.2762% (0.56 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HA ALA 24 14.75 +/- 1.26 0.005% * 0.2619% (0.53 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA ALA 24 16.67 +/- 0.71 0.002% * 0.2696% (0.55 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HA ALA 24 16.94 +/- 0.75 0.002% * 0.2121% (0.43 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA ALA 24 18.34 +/- 1.06 0.001% * 0.2818% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1518 (1.38, 0.62, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.625, support = 0.02, residual support = 0.02: HB2 ARG+ 74 - QB ALA 24 6.17 +/- 0.86 70.076% * 10.2461% (0.65 1.00 0.02 0.02) = 75.941% kept HG LEU 28 - QB ALA 24 9.81 +/- 1.20 7.088% * 12.6826% (0.80 1.00 0.02 0.02) = 9.508% kept HB3 LEU 7 - QB ALA 24 8.82 +/- 0.47 8.898% * 5.4027% (0.34 1.00 0.02 0.02) = 5.084% kept QB ALA 65 - QB ALA 24 8.79 +/- 1.20 10.413% * 3.1345% (0.20 1.00 0.02 0.02) = 3.452% kept HB3 LYS+ 58 - QB ALA 24 11.35 +/- 1.15 2.443% * 13.0286% (0.82 1.00 0.02 0.02) = 3.367% kept T QG2 THR 10 - QB ALA 24 13.75 +/- 1.01 0.696% * 34.4327% (0.22 10.00 0.02 0.02) = 2.535% kept HG3 ARG+ 47 - QB ALA 24 16.40 +/- 0.74 0.229% * 2.7738% (0.18 1.00 0.02 0.02) = 0.067% QG LYS+ 109 - QB ALA 24 34.88 +/- 9.19 0.157% * 2.7738% (0.18 1.00 0.02 0.02) = 0.046% QG LYS+ 119 - QB ALA 24 55.63 +/- 9.91 0.000% * 15.5251% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 19 structures by 1.93 A, eliminated. Peak unassigned. Peak 1519 (1.54, 0.62, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.907, support = 5.97, residual support = 43.5: HB3 LYS+ 69 - QB ALA 24 2.09 +/- 0.61 89.062% * 76.2209% (0.92 6.05 43.51) = 96.529% kept QD LYS+ 69 - QB ALA 24 3.82 +/- 0.65 10.866% * 22.4671% (0.45 3.67 43.51) = 3.471% kept HG2 LYS+ 66 - QB ALA 24 7.96 +/- 1.14 0.035% * 0.2519% (0.92 0.02 0.02) = 0.000% QD LYS+ 21 - QB ALA 24 7.82 +/- 0.68 0.025% * 0.1024% (0.38 0.02 0.02) = 0.000% HG LEU 61 - QB ALA 24 12.38 +/- 1.94 0.004% * 0.2675% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 58 - QB ALA 24 11.35 +/- 1.15 0.003% * 0.1814% (0.66 0.02 0.02) = 0.000% HD3 LYS+ 20 - QB ALA 24 12.68 +/- 0.62 0.001% * 0.2675% (0.98 0.02 0.02) = 0.000% QD LYS+ 32 - QB ALA 24 11.76 +/- 0.81 0.003% * 0.0540% (0.20 0.02 0.02) = 0.000% QD LYS+ 118 - QB ALA 24 54.26 +/- 9.44 0.000% * 0.1874% (0.69 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1520 (1.79, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.5, residual support = 41.8: T QB GLU- 3 - QB ALA 24 2.58 +/- 0.77 99.090% * 99.7555% (1.00 10.00 5.50 41.75) = 99.999% kept HB3 LYS+ 66 - QB ALA 24 8.18 +/- 0.78 0.830% * 0.0895% (0.90 1.00 0.02 0.02) = 0.001% HB2 LEU 61 - QB ALA 24 12.51 +/- 1.37 0.047% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - QB ALA 24 12.80 +/- 0.74 0.033% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 2 structures by 0.16 A, kept. Peak 1521 (1.88, 0.62, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.708, support = 3.9, residual support = 42.2: T HG3 GLU- 3 - QB ALA 24 2.81 +/- 0.80 51.681% * 73.6047% (0.65 10.00 3.52 41.75) = 75.405% kept HB2 LYS+ 69 - QB ALA 24 2.75 +/- 0.44 48.265% * 25.7065% (0.90 1.00 5.04 43.51) = 24.595% kept QB GLU- 60 - QB ALA 24 11.15 +/- 1.92 0.016% * 0.0987% (0.87 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - QB ALA 24 10.74 +/- 1.45 0.016% * 0.0690% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 32 - QB ALA 24 11.08 +/- 1.06 0.013% * 0.0284% (0.25 1.00 0.02 0.02) = 0.000% QB GLU- 98 - QB ALA 24 20.22 +/- 5.06 0.001% * 0.1135% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ALA 24 13.07 +/- 0.80 0.004% * 0.0225% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 39 - QB ALA 24 17.38 +/- 0.93 0.001% * 0.1076% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 101 - QB ALA 24 22.60 +/- 5.95 0.001% * 0.0870% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 89 - QB ALA 24 21.02 +/- 2.21 0.000% * 0.1020% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QB ALA 24 17.05 +/- 1.49 0.001% * 0.0316% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 82 - QB ALA 24 18.19 +/- 1.00 0.001% * 0.0284% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.01 A, kept. Peak 1522 (2.19, 0.62, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.987, support = 4.26, residual support = 48.9: T HB2 LEU 68 - QB ALA 24 3.49 +/- 0.63 51.193% * 41.1040% (0.99 10.00 3.86 50.03) = 68.293% kept T HG LEU 68 - QB ALA 24 4.66 +/- 0.85 15.329% * 41.3790% (1.00 10.00 5.12 50.03) = 20.586% kept HG2 GLU- 3 - QB ALA 24 3.93 +/- 0.87 30.059% * 10.9013% (0.98 1.00 5.36 41.75) = 10.635% kept HB2 MET 26 - QB ALA 24 5.73 +/- 0.24 2.399% * 6.2126% (1.00 1.00 3.00 27.10) = 0.484% T HG2 PRO 23 - QB ALA 24 6.67 +/- 0.06 0.958% * 0.0726% (0.18 10.00 0.02 22.67) = 0.002% T HB ILE 48 - QB ALA 24 11.86 +/- 0.79 0.033% * 0.1280% (0.31 10.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QB ALA 24 13.45 +/- 0.65 0.014% * 0.0411% (0.99 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QB ALA 24 20.39 +/- 4.78 0.004% * 0.0372% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QB ALA 24 15.81 +/- 0.67 0.005% * 0.0218% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QB ALA 24 22.69 +/- 5.61 0.002% * 0.0392% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 24 17.21 +/- 0.86 0.003% * 0.0218% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QB ALA 24 20.62 +/- 2.15 0.001% * 0.0414% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1523 (2.87, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.625, support = 0.02, residual support = 0.02: HE3 LYS+ 33 - QB ALA 24 14.36 +/- 0.94 79.141% * 7.7660% (0.15 0.02 0.02) = 38.857% kept HB2 ASP- 83 - QB ALA 24 19.99 +/- 0.74 11.485% * 48.5742% (0.97 0.02 0.02) = 35.269% kept HB3 TYR 100 - QB ALA 24 24.33 +/- 5.79 9.374% * 43.6597% (0.87 0.02 0.02) = 25.874% kept Distance limit 4.16 A violated in 20 structures by 9.58 A, eliminated. Peak unassigned. Peak 1524 (4.23, 0.62, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.996, support = 5.06, residual support = 41.6: T HA GLU- 3 - QB ALA 24 3.87 +/- 0.28 82.308% * 91.7105% (1.00 10.00 5.08 41.75) = 99.585% kept HA MET 26 - QB ALA 24 6.76 +/- 0.21 3.215% * 5.6373% (0.53 1.00 2.34 27.10) = 0.239% HA THR 2 - QB ALA 24 6.23 +/- 1.15 9.890% * 1.2990% (0.14 1.00 2.09 0.13) = 0.169% T HA LEU 71 - QB ALA 24 7.53 +/- 0.50 1.845% * 0.1815% (0.20 10.00 0.02 0.74) = 0.004% HB THR 2 - QB ALA 24 7.37 +/- 1.23 2.717% * 0.0519% (0.57 1.00 0.02 0.13) = 0.002% T HA GLU- 101 - QB ALA 24 25.32 +/- 6.08 0.004% * 0.7955% (0.87 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ALA 24 22.87 +/- 5.49 0.008% * 0.0519% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QB ALA 24 21.87 +/- 5.25 0.007% * 0.0483% (0.53 1.00 0.02 0.02) = 0.000% HB THR 85 - QB ALA 24 21.66 +/- 0.93 0.003% * 0.0822% (0.90 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QB ALA 24 23.36 +/- 3.24 0.002% * 0.0519% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 116 - QB ALA 24 55.13 +/-10.23 0.000% * 0.0899% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 1525 (4.35, 0.62, 60.31 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 4.22, residual support = 32.1: HA LYS+ 69 - QB ALA 24 2.89 +/- 0.41 61.710% * 18.3503% (0.73 1.00 3.11 43.51) = 47.756% kept T HA VAL 4 - QB ALA 24 3.87 +/- 0.50 13.383% * 66.7792% (0.41 10.00 6.44 29.87) = 37.691% kept HB2 SER 67 - QB ALA 24 3.76 +/- 0.82 24.111% * 14.3098% (0.84 1.00 2.11 0.54) = 14.551% kept HA ASP- 75 - QB ALA 24 6.47 +/- 0.43 0.569% * 0.0501% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 66 - QB ALA 24 7.95 +/- 0.74 0.141% * 0.1301% (0.80 1.00 0.02 0.02) = 0.001% HA ALA 65 - QB ALA 24 9.67 +/- 1.12 0.058% * 0.1610% (0.99 1.00 0.02 0.02) = 0.000% HA ASN 29 - QB ALA 24 12.16 +/- 0.84 0.012% * 0.1409% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - QB ALA 24 12.46 +/- 1.60 0.012% * 0.0251% (0.15 1.00 0.02 0.02) = 0.000% HA SER 95 - QB ALA 24 21.06 +/- 6.10 0.002% * 0.0284% (0.18 1.00 0.02 0.02) = 0.000% HA ASP- 55 - QB ALA 24 16.73 +/- 0.94 0.002% * 0.0251% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1526 (4.54, 0.62, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.26, residual support = 22.7: HA PRO 23 - QB ALA 24 3.91 +/- 0.03 99.787% * 95.6089% (0.69 3.26 22.67) = 99.998% kept HA LYS+ 20 - QB ALA 24 11.61 +/- 0.28 0.147% * 0.7883% (0.92 0.02 0.02) = 0.001% HB THR 10 - QB ALA 24 15.58 +/- 1.16 0.029% * 0.5524% (0.65 0.02 0.02) = 0.000% HA SER 45 - QB ALA 24 18.22 +/- 0.82 0.010% * 0.8078% (0.95 0.02 0.02) = 0.000% HA TYR 100 - QB ALA 24 24.38 +/- 5.82 0.007% * 0.7659% (0.90 0.02 0.02) = 0.000% HA THR 41 - QB ALA 24 20.83 +/- 1.44 0.005% * 0.4835% (0.57 0.02 0.02) = 0.000% HA PHE 91 - QB ALA 24 23.24 +/- 2.53 0.003% * 0.8241% (0.97 0.02 0.02) = 0.000% HB THR 11 - QB ALA 24 17.87 +/- 0.93 0.012% * 0.1690% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1527 (4.35, 4.08, 45.10 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 6.16, residual support = 48.0: T HB2 SER 67 - HA1 GLY 25 2.44 +/- 0.44 99.153% * 99.4536% (0.51 10.00 6.16 47.97) = 99.999% kept HA LYS+ 66 - HA1 GLY 25 7.11 +/- 0.45 0.273% * 0.0953% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 69 - HA1 GLY 25 7.09 +/- 0.71 0.257% * 0.0865% (0.45 1.00 0.02 5.18) = 0.000% HA ALA 65 - HA1 GLY 25 8.67 +/- 1.27 0.131% * 0.1180% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 4 - HA1 GLY 25 7.70 +/- 0.40 0.167% * 0.0490% (0.25 1.00 0.02 0.47) = 0.000% HA ASN 29 - HA1 GLY 25 12.73 +/- 0.22 0.008% * 0.1033% (0.53 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HA1 GLY 25 12.47 +/- 0.44 0.009% * 0.0367% (0.19 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HA1 GLY 25 17.72 +/- 1.99 0.001% * 0.0184% (0.09 1.00 0.02 0.02) = 0.000% HA SER 95 - HA1 GLY 25 24.61 +/- 8.41 0.001% * 0.0209% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HA1 GLY 25 23.68 +/- 1.16 0.000% * 0.0184% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1528 (4.36, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.588, support = 5.12, residual support = 47.9: T HB2 SER 67 - HA2 GLY 25 3.97 +/- 0.45 93.144% * 96.8781% (0.59 10.00 5.13 47.97) = 99.890% kept HA VAL 4 - HA2 GLY 25 7.09 +/- 0.34 3.449% * 2.8198% (0.41 1.00 0.84 0.47) = 0.108% HA ALA 65 - HA2 GLY 25 9.72 +/- 1.25 0.780% * 0.0925% (0.56 1.00 0.02 0.02) = 0.001% HA LYS+ 66 - HA2 GLY 25 8.59 +/- 0.53 1.172% * 0.0514% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 69 - HA2 GLY 25 8.23 +/- 0.63 1.367% * 0.0438% (0.27 1.00 0.02 5.18) = 0.001% HA ASN 29 - HA2 GLY 25 13.28 +/- 0.16 0.079% * 0.0593% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HA2 GLY 25 18.99 +/- 1.93 0.010% * 0.0333% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 25 48.65 +/-10.98 0.000% * 0.0218% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 2 structures by 0.19 A, kept. Peak 1529 (4.64, 4.08, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 4.94, residual support = 48.0: HA SER 67 - HA1 GLY 25 4.12 +/- 0.64 99.884% * 97.3704% (0.35 4.94 47.97) = 99.999% kept HA LEU 61 - HA1 GLY 25 14.25 +/- 1.74 0.084% * 0.3938% (0.35 0.02 0.02) = 0.000% HA ARG+ 47 - HA1 GLY 25 18.62 +/- 1.00 0.017% * 0.5570% (0.49 0.02 0.02) = 0.000% HA PRO 17 - HA1 GLY 25 21.98 +/- 0.66 0.006% * 0.6956% (0.62 0.02 0.02) = 0.000% HA THR 42 - HA1 GLY 25 21.01 +/- 0.54 0.007% * 0.3119% (0.28 0.02 0.02) = 0.000% HA ASP- 15 - HA1 GLY 25 28.48 +/- 1.05 0.001% * 0.6713% (0.59 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.05 A, kept. Peak 1530 (4.65, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.476, support = 3.96, residual support = 48.0: HA SER 67 - HA2 GLY 25 5.44 +/- 0.53 99.637% * 97.6972% (0.48 3.96 47.97) = 99.998% kept HA LEU 61 - HA2 GLY 25 15.49 +/- 1.78 0.239% * 0.4932% (0.48 0.02 0.02) = 0.001% HA ARG+ 47 - HA2 GLY 25 19.44 +/- 0.91 0.058% * 0.5944% (0.57 0.02 0.02) = 0.000% HA PRO 17 - HA2 GLY 25 22.01 +/- 0.54 0.027% * 0.5685% (0.55 0.02 0.02) = 0.000% HA THR 42 - HA2 GLY 25 20.96 +/- 0.62 0.034% * 0.1536% (0.15 0.02 0.02) = 0.000% HA ASP- 15 - HA2 GLY 25 28.60 +/- 0.87 0.006% * 0.4932% (0.48 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 4 structures by 0.57 A, kept. Peak 1531 (6.93, 4.04, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 6.34, residual support = 110.3: QD TYR 22 - HD2 PRO 23 3.31 +/- 0.37 99.964% * 99.5065% (0.49 6.34 110.27) = 100.000% kept QD TYR 77 - HD2 PRO 23 12.90 +/- 0.24 0.035% * 0.3031% (0.47 0.02 0.02) = 0.000% HD22 ASN 88 - HD2 PRO 23 24.17 +/- 2.91 0.001% * 0.1905% (0.30 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1533 (6.94, 3.92, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 5.79, residual support = 110.3: QD TYR 22 - HD3 PRO 23 2.48 +/- 0.24 99.993% * 99.4909% (0.45 5.79 110.27) = 100.000% kept QD TYR 77 - HD3 PRO 23 12.46 +/- 0.32 0.007% * 0.3692% (0.48 0.02 0.02) = 0.000% HD22 ASN 88 - HD3 PRO 23 23.11 +/- 2.63 0.000% * 0.1398% (0.18 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1534 (7.41, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.24, residual support = 28.8: HN MET 26 - HG3 PRO 23 3.02 +/- 0.30 99.969% * 99.5524% (0.34 6.24 28.83) = 100.000% kept HN LYS+ 66 - HG3 PRO 23 11.85 +/- 0.58 0.030% * 0.0520% (0.06 0.02 0.02) = 0.000% HE21 GLN 49 - HG3 PRO 23 20.80 +/- 1.25 0.001% * 0.1774% (0.19 0.02 0.02) = 0.000% HZ2 TRP 117 - HG3 PRO 23 67.47 +/-13.23 0.000% * 0.2181% (0.23 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1535 (8.00, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.348, support = 5.3, residual support = 22.7: HN ALA 24 - HG3 PRO 23 5.07 +/- 0.12 99.413% * 99.2181% (0.35 5.30 22.67) = 99.998% kept HN ALA 65 - HG3 PRO 23 12.14 +/- 0.68 0.567% * 0.3745% (0.35 0.02 0.02) = 0.002% HD21 ASN 12 - HG3 PRO 23 22.07 +/- 1.92 0.018% * 0.0968% (0.09 0.02 0.02) = 0.000% HN LYS+ 109 - HG3 PRO 23 43.14 +/-10.04 0.001% * 0.3107% (0.29 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.10 A, kept. Peak 1536 (7.41, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.91, support = 3.58, residual support = 28.8: HN MET 26 - HG2 PRO 23 4.63 +/- 0.30 99.826% * 99.2218% (0.91 3.58 28.83) = 100.000% kept HN LYS+ 66 - HG2 PRO 23 13.56 +/- 0.55 0.163% * 0.0905% (0.15 0.02 0.02) = 0.000% HE21 GLN 49 - HG2 PRO 23 21.83 +/- 1.16 0.010% * 0.3085% (0.51 0.02 0.02) = 0.000% HZ2 TRP 117 - HG2 PRO 23 67.79 +/-13.45 0.000% * 0.3793% (0.62 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.04 A, kept. Peak 1537 (4.78, 0.62, 60.31 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA GLN 49 - QB ALA 24 13.08 +/- 0.70 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.77 A violated in 20 structures by 8.31 A, eliminated. Peak unassigned. Peak 1538 (6.44, 0.62, 60.31 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.45, residual support = 60.5: QE TYR 5 - QB ALA 24 1.93 +/- 0.22 100.000% *100.0000% (0.95 3.45 60.53) = 100.000% kept Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1539 (6.71, 0.62, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.28, residual support = 60.5: QD TYR 5 - QB ALA 24 3.00 +/- 0.23 99.985% * 99.6099% (1.00 4.28 60.53) = 100.000% kept QD PHE 51 - QB ALA 24 13.07 +/- 0.57 0.015% * 0.3901% (0.84 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1540 (7.42, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.15, residual support = 27.1: HN MET 26 - QB ALA 24 4.66 +/- 0.15 99.928% * 99.4752% (0.98 5.15 27.10) = 100.000% kept HE21 GLN 49 - QB ALA 24 15.97 +/- 1.45 0.072% * 0.2389% (0.61 0.02 0.02) = 0.000% HZ2 TRP 117 - QB ALA 24 58.46 +/-11.01 0.000% * 0.2860% (0.73 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1541 (7.99, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.16, residual support = 21.3: O HN ALA 24 - QB ALA 24 2.10 +/- 0.09 99.989% * 99.7593% (0.84 10.0 4.16 21.34) = 100.000% kept HN ALA 65 - QB ALA 24 9.85 +/- 0.87 0.010% * 0.1192% (1.00 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - QB ALA 24 19.53 +/- 1.45 0.000% * 0.0491% (0.41 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - QB ALA 24 38.13 +/- 9.37 0.000% * 0.0724% (0.61 1.0 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1542 (8.12, 0.62, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.866, support = 5.53, residual support = 25.9: HN GLY 25 - QB ALA 24 3.24 +/- 0.32 91.245% * 78.8689% (0.87 5.56 26.02) = 99.365% kept HN THR 2 - QB ALA 24 7.08 +/- 0.95 2.257% * 20.1437% (0.73 1.70 0.13) = 0.628% kept HN LEU 71 - QB ALA 24 5.13 +/- 0.49 6.420% * 0.0816% (0.25 0.02 0.74) = 0.007% HN GLU- 8 - QB ALA 24 10.78 +/- 0.45 0.076% * 0.3265% (1.00 0.02 0.02) = 0.000% HN TYR 100 - QB ALA 24 23.67 +/- 5.54 0.003% * 0.1593% (0.49 0.02 0.02) = 0.000% HN THR 106 - QB ALA 24 33.27 +/- 7.90 0.000% * 0.1467% (0.45 0.02 0.02) = 0.000% HN LYS+ 119 - QB ALA 24 60.73 +/-10.70 0.000% * 0.2733% (0.84 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.05 A, kept. Peak 1543 (8.45, 0.62, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.34, residual support = 43.5: HN LYS+ 69 - QB ALA 24 2.48 +/- 0.58 99.997% * 99.3707% (0.95 6.34 43.51) = 100.000% kept HN ASP- 15 - QB ALA 24 21.70 +/- 0.56 0.000% * 0.3286% (0.99 0.02 0.02) = 0.000% HN SER 95 - QB ALA 24 21.06 +/- 5.46 0.001% * 0.0656% (0.20 0.02 0.02) = 0.000% HN ALA 13 - QB ALA 24 19.56 +/- 0.73 0.001% * 0.0738% (0.22 0.02 0.02) = 0.000% HN GLU- 89 - QB ALA 24 23.26 +/- 1.74 0.000% * 0.1614% (0.49 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1544 (8.86, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.88, residual support = 60.5: HN TYR 5 - QB ALA 24 4.34 +/- 0.37 99.747% * 99.6192% (1.00 5.88 60.53) = 100.000% kept HN MET 18 - QB ALA 24 15.01 +/- 0.56 0.063% * 0.3135% (0.92 0.02 0.02) = 0.000% HN THR 62 - QB ALA 24 12.85 +/- 1.10 0.189% * 0.0672% (0.20 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.02 A, kept. Peak 1545 (6.43, 3.59, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.432, support = 3.3, residual support = 60.5: T QE TYR 5 - HA ALA 24 3.46 +/- 0.38 100.000% *100.0000% (0.43 10.00 3.30 60.53) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.08 A, kept. Peak 1546 (6.72, 3.59, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.562, support = 4.0, residual support = 60.5: T QD TYR 5 - HA ALA 24 3.42 +/- 0.32 99.982% * 99.8965% (0.56 10.00 4.00 60.53) = 100.000% kept QD PHE 51 - HA ALA 24 14.85 +/- 0.70 0.018% * 0.1035% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 1547 (7.42, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.583, support = 4.81, residual support = 27.1: HN MET 26 - HA ALA 24 3.92 +/- 0.19 99.986% * 99.4381% (0.58 4.81 27.10) = 100.000% kept HE21 GLN 49 - HA ALA 24 17.67 +/- 1.54 0.014% * 0.2557% (0.36 0.02 0.02) = 0.000% HZ2 TRP 117 - HA ALA 24 68.83 +/-13.14 0.000% * 0.3062% (0.43 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.00, 3.59, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.589, support = 3.75, residual support = 21.3: O HN ALA 24 - HA ALA 24 2.84 +/- 0.04 99.949% * 99.7998% (0.59 10.0 3.75 21.34) = 100.000% kept HN ALA 65 - HA ALA 24 10.29 +/- 0.82 0.050% * 0.0929% (0.55 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 24 21.36 +/- 1.78 0.001% * 0.0199% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HA ALA 24 44.51 +/-10.60 0.000% * 0.0873% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1549 (8.12, 3.59, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.589, support = 5.05, residual support = 26.0: O HN GLY 25 - HA ALA 24 3.34 +/- 0.23 99.773% * 99.6818% (0.59 10.0 5.05 26.02) = 100.000% kept HN THR 2 - HA ALA 24 10.16 +/- 1.22 0.158% * 0.0490% (0.29 1.0 0.02 0.13) = 0.000% HN GLU- 8 - HA ALA 24 11.59 +/- 0.54 0.067% * 0.0902% (0.53 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA ALA 24 26.76 +/- 6.32 0.002% * 0.0730% (0.43 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ALA 24 38.59 +/- 8.78 0.000% * 0.0251% (0.15 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA ALA 24 64.11 +/-11.74 0.000% * 0.0199% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA ALA 24 71.59 +/-12.57 0.000% * 0.0610% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.46, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.496, support = 6.77, residual support = 43.5: HN LYS+ 69 - HA ALA 24 3.19 +/- 0.29 99.999% * 99.4053% (0.50 6.77 43.51) = 100.000% kept HN ASP- 15 - HA ALA 24 24.15 +/- 0.60 0.001% * 0.2553% (0.43 0.02 0.02) = 0.000% HN GLU- 89 - HA ALA 24 25.93 +/- 2.00 0.000% * 0.3393% (0.57 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1551 (8.86, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.67, residual support = 60.5: HN TYR 5 - HA ALA 24 4.85 +/- 0.35 99.692% * 99.5209% (0.59 4.67 60.53) = 100.000% kept HN MET 18 - HA ALA 24 16.31 +/- 0.55 0.075% * 0.3945% (0.55 0.02 0.02) = 0.000% HN THR 62 - HA ALA 24 13.80 +/- 1.20 0.233% * 0.0846% (0.12 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.05 A, kept. Peak 1552 (7.42, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 5.56, residual support = 41.4: O HN MET 26 - HA1 GLY 25 3.52 +/- 0.09 99.997% * 99.8642% (0.60 10.0 5.56 41.45) = 100.000% kept HE21 GLN 49 - HA1 GLY 25 20.85 +/- 1.69 0.003% * 0.0618% (0.37 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA1 GLY 25 68.99 +/-12.93 0.000% * 0.0740% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1553 (8.13, 4.08, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.582, support = 4.2, residual support = 19.8: O HN GLY 25 - HA1 GLY 25 2.86 +/- 0.11 99.897% * 99.6789% (0.58 10.0 4.20 19.75) = 100.000% kept HN THR 2 - HA1 GLY 25 9.58 +/- 1.04 0.099% * 0.0263% (0.15 1.0 0.02 0.11) = 0.000% HN GLU- 8 - HA1 GLY 25 15.94 +/- 0.56 0.004% * 0.0682% (0.40 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA1 GLY 25 27.34 +/- 7.47 0.001% * 0.0997% (0.58 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 25 41.13 +/- 9.46 0.000% * 0.0185% (0.11 1.0 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 25 55.09 +/-11.45 0.000% * 0.0293% (0.17 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 25 64.20 +/-11.63 0.000% * 0.0433% (0.25 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA1 GLY 25 71.67 +/-12.37 0.000% * 0.0359% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1554 (8.45, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.61, support = 1.17, residual support = 5.18: HN LYS+ 69 - HA1 GLY 25 4.72 +/- 0.58 99.994% * 97.1435% (0.61 1.17 5.18) = 100.000% kept HN ASP- 15 - HA1 GLY 25 27.65 +/- 0.53 0.003% * 1.5800% (0.58 0.02 0.02) = 0.000% HN GLU- 89 - HA1 GLY 25 28.30 +/- 2.04 0.003% * 1.2765% (0.47 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 5 structures by 0.40 A, kept. Peak 1555 (7.42, 3.56, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.582, support = 5.08, residual support = 41.4: O HN MET 26 - HA2 GLY 25 3.10 +/- 0.17 99.999% * 99.8642% (0.58 10.0 5.08 41.45) = 100.000% kept HE21 GLN 49 - HA2 GLY 25 21.81 +/- 1.56 0.001% * 0.0618% (0.36 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA2 GLY 25 68.93 +/-12.99 0.000% * 0.0740% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1556 (8.13, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.562, support = 3.46, residual support = 19.8: O HN GLY 25 - HA2 GLY 25 2.37 +/- 0.12 99.884% * 99.6789% (0.56 10.0 3.46 19.75) = 100.000% kept HN THR 2 - HA2 GLY 25 8.70 +/- 1.19 0.115% * 0.0263% (0.15 1.0 0.02 0.11) = 0.000% HN GLU- 8 - HA2 GLY 25 16.17 +/- 0.51 0.001% * 0.0682% (0.38 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA2 GLY 25 27.50 +/- 7.55 0.000% * 0.0997% (0.56 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 25 41.02 +/- 9.52 0.000% * 0.0185% (0.10 1.0 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 25 54.98 +/-11.42 0.000% * 0.0293% (0.17 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 25 64.10 +/-11.62 0.000% * 0.0433% (0.24 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA2 GLY 25 71.61 +/-12.43 0.000% * 0.0359% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.45, 3.56, 45.10 ppm): 5 chemical-shift based assignments, quality = 0.562, support = 0.02, residual support = 5.18: HN LYS+ 69 - HA2 GLY 25 6.03 +/- 0.48 99.845% * 33.2570% (0.56 0.02 5.18) = 99.954% kept HN SER 95 - HA2 GLY 25 25.30 +/- 7.38 0.110% * 6.9575% (0.12 0.02 0.02) = 0.023% HN ASP- 15 - HA2 GLY 25 27.65 +/- 0.60 0.012% * 34.8457% (0.59 0.02 0.02) = 0.013% HN ALA 13 - HA2 GLY 25 24.77 +/- 0.76 0.023% * 7.8271% (0.13 0.02 0.02) = 0.005% HN GLU- 89 - HA2 GLY 25 28.98 +/- 1.93 0.009% * 17.1127% (0.29 0.02 0.02) = 0.005% Distance limit 4.68 A violated in 18 structures by 1.35 A, eliminated. Peak unassigned. Peak 1558 (3.92, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.934, support = 3.47, residual support = 38.6: HD3 PRO 23 - HG2 MET 26 3.33 +/- 0.99 87.763% * 36.0613% (0.95 2.94 28.83) = 81.006% kept HB3 SER 27 - HG2 MET 26 5.83 +/- 0.61 11.726% * 63.2788% (0.86 5.73 80.31) = 18.993% kept HA LYS+ 33 - HG2 MET 26 9.35 +/- 0.75 0.403% * 0.0634% (0.25 0.02 0.02) = 0.001% HA2 GLY 76 - HG2 MET 26 16.49 +/- 0.89 0.012% * 0.2494% (0.97 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 26 12.41 +/- 0.80 0.058% * 0.0446% (0.17 0.02 0.02) = 0.000% HA VAL 38 - HG2 MET 26 13.56 +/- 1.00 0.031% * 0.0785% (0.30 0.02 0.02) = 0.000% QA GLY 86 - HG2 MET 26 19.69 +/- 1.74 0.004% * 0.1847% (0.72 0.02 0.02) = 0.000% QA GLY 87 - HG2 MET 26 21.35 +/- 1.35 0.002% * 0.0393% (0.15 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1559 (3.90, 2.00, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.236, support = 3.83, residual support = 35.5: T HD3 PRO 23 - HB3 MET 26 3.90 +/- 0.62 73.058% * 51.7744% (0.19 10.00 3.75 28.83) = 85.636% kept HB3 SER 27 - HB3 MET 26 5.14 +/- 0.31 18.333% * 30.8151% (0.51 1.00 4.56 80.31) = 12.790% kept HA LEU 68 - HB3 MET 26 6.67 +/- 0.92 4.201% * 11.0191% (0.31 1.00 2.64 46.91) = 1.048% kept HB3 SER 67 - HB3 MET 26 6.82 +/- 1.04 3.984% * 5.8112% (0.24 1.00 1.83 7.99) = 0.524% kept HA LYS+ 33 - HB3 MET 26 9.99 +/- 0.49 0.354% * 0.1762% (0.66 1.00 0.02 0.02) = 0.001% HA VAL 38 - HB3 MET 26 14.85 +/- 0.64 0.029% * 0.1825% (0.69 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 MET 26 16.15 +/- 0.86 0.017% * 0.0575% (0.22 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB3 MET 26 18.03 +/- 0.95 0.009% * 0.0835% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB3 MET 26 16.68 +/- 0.65 0.014% * 0.0287% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 MET 26 41.48 +/- 8.79 0.000% * 0.0518% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1560 (7.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 6.73, residual support = 167.2: O HN MET 26 - HB3 MET 26 3.17 +/- 0.16 99.996% * 99.8642% (0.69 10.0 6.73 167.24) = 100.000% kept HE21 GLN 49 - HB3 MET 26 17.48 +/- 1.62 0.004% * 0.0618% (0.42 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HB3 MET 26 66.14 +/-13.18 0.000% * 0.0740% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 1561 (8.94, 2.00, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.508, support = 6.51, residual support = 80.3: HN SER 27 - HB3 MET 26 2.45 +/- 0.51 99.961% * 99.8697% (0.51 6.51 80.31) = 100.000% kept HN LEU 7 - HB3 MET 26 10.25 +/- 0.65 0.039% * 0.1303% (0.22 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1562 (7.41, 2.95, 31.84 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 6.66, residual support = 167.2: HN MET 26 - HG2 MET 26 4.15 +/- 0.41 99.220% * 99.6015% (0.79 6.66 167.24) = 99.999% kept HN LYS+ 66 - HG2 MET 26 9.71 +/- 1.13 0.762% * 0.1038% (0.27 0.02 0.02) = 0.001% HE21 GLN 49 - HG2 MET 26 17.89 +/- 1.35 0.019% * 0.1274% (0.34 0.02 0.02) = 0.000% HZ2 TRP 117 - HG2 MET 26 65.93 +/-12.74 0.000% * 0.1674% (0.44 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.07 A, kept. Peak 1563 (8.17, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 2.37, residual support = 4.07: HN LEU 31 - HG2 MET 26 4.30 +/- 0.46 99.524% * 91.6477% (0.60 2.37 4.07) = 99.995% kept HN GLY 64 - HG2 MET 26 11.20 +/- 1.12 0.401% * 0.8265% (0.64 0.02 0.02) = 0.004% HN LYS+ 99 - HG2 MET 26 22.64 +/- 5.87 0.029% * 1.2330% (0.95 0.02 0.02) = 0.000% HN MET 96 - HG2 MET 26 21.43 +/- 6.45 0.027% * 1.1794% (0.91 0.02 0.02) = 0.000% HN GLY 86 - HG2 MET 26 20.49 +/- 1.39 0.011% * 0.8265% (0.64 0.02 0.02) = 0.000% HN GLY 87 - HG2 MET 26 22.21 +/- 1.27 0.006% * 0.8776% (0.68 0.02 0.02) = 0.000% HN GLY 108 - HG2 MET 26 39.83 +/- 8.32 0.001% * 1.2330% (0.95 0.02 0.02) = 0.000% HN TYR 107 - HG2 MET 26 38.09 +/- 7.79 0.001% * 0.9277% (0.72 0.02 0.02) = 0.000% HN SER 113 - HG2 MET 26 52.22 +/- 9.99 0.000% * 0.7233% (0.56 0.02 0.02) = 0.000% HN ALA 116 - HG2 MET 26 61.30 +/-10.67 0.000% * 0.5252% (0.41 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 2 structures by 0.32 A, kept. Peak 1564 (8.95, 2.95, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 7.1, residual support = 80.3: HN SER 27 - HG2 MET 26 3.35 +/- 0.56 99.756% * 99.9597% (0.93 7.10 80.31) = 100.000% kept HN LEU 7 - HG2 MET 26 9.95 +/- 0.72 0.244% * 0.0403% (0.13 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.03 A, kept. Peak 1565 (7.42, 2.42, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.935, support = 6.78, residual support = 167.2: HN MET 26 - HG3 MET 26 3.96 +/- 0.71 99.984% * 99.6003% (0.94 6.78 167.24) = 100.000% kept HE21 GLN 49 - HG3 MET 26 18.50 +/- 1.52 0.016% * 0.1819% (0.58 0.02 0.02) = 0.000% HZ2 TRP 117 - HG3 MET 26 66.15 +/-12.84 0.000% * 0.2178% (0.69 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.03 A, kept. Peak 1566 (8.17, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.579, support = 0.75, residual support = 4.07: HN LEU 31 - HG3 MET 26 4.22 +/- 0.97 99.380% * 77.6746% (0.58 0.75 4.07) = 99.981% kept HN GLY 64 - HG3 MET 26 10.76 +/- 1.46 0.520% * 2.2092% (0.62 0.02 0.02) = 0.015% HN MET 96 - HG3 MET 26 21.46 +/- 7.18 0.048% * 3.1525% (0.88 0.02 0.02) = 0.002% HN LYS+ 99 - HG3 MET 26 22.75 +/- 6.72 0.032% * 3.2957% (0.92 0.02 0.02) = 0.001% HN GLY 86 - HG3 MET 26 20.89 +/- 1.72 0.011% * 2.2092% (0.62 0.02 0.02) = 0.000% HN GLY 87 - HG3 MET 26 22.58 +/- 1.60 0.007% * 2.3458% (0.66 0.02 0.02) = 0.000% HN GLY 108 - HG3 MET 26 40.10 +/- 8.43 0.001% * 3.2957% (0.92 0.02 0.02) = 0.000% HN TYR 107 - HG3 MET 26 38.36 +/- 7.94 0.001% * 2.4798% (0.69 0.02 0.02) = 0.000% HN SER 113 - HG3 MET 26 52.44 +/-10.20 0.000% * 1.9334% (0.54 0.02 0.02) = 0.000% HN ALA 116 - HG3 MET 26 61.50 +/-10.87 0.000% * 1.4040% (0.39 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 5 structures by 0.40 A, kept. Peak 1567 (8.95, 2.42, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 6.62, residual support = 80.3: HN SER 27 - HG3 MET 26 2.53 +/- 0.75 99.946% * 99.9568% (0.90 6.62 80.31) = 100.000% kept HN LEU 7 - HG3 MET 26 11.17 +/- 0.69 0.054% * 0.0432% (0.13 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 1568 (7.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 7.05, residual support = 167.2: O HN MET 26 - HB2 MET 26 2.05 +/- 0.11 100.000% * 99.8642% (0.69 10.0 7.05 167.24) = 100.000% kept HE21 GLN 49 - HB2 MET 26 18.44 +/- 1.48 0.000% * 0.0618% (0.42 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HB2 MET 26 66.76 +/-13.10 0.000% * 0.0740% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1569 (8.95, 2.19, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.662, support = 6.06, residual support = 80.3: HN SER 27 - HB2 MET 26 3.73 +/- 0.28 99.630% * 99.9528% (0.66 6.06 80.31) = 100.000% kept HN LEU 7 - HB2 MET 26 9.77 +/- 0.55 0.370% * 0.0472% (0.09 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1570 (8.59, 2.19, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.373, support = 0.02, residual support = 0.02: HN GLU- 19 - HB2 MET 26 15.63 +/- 0.51 12.910% * 42.1118% (0.70 0.02 0.02) = 35.498% kept HN MET 1 - HB2 MET 26 12.56 +/- 1.49 49.487% * 10.5240% (0.17 0.02 0.02) = 34.004% kept HN LEU 61 - HB2 MET 26 13.66 +/- 1.25 31.094% * 11.7347% (0.19 0.02 0.02) = 23.823% kept HN GLU- 94 - HB2 MET 26 21.97 +/- 5.48 4.382% * 11.7347% (0.19 0.02 0.02) = 3.357% kept HN LEU 57 - HB2 MET 26 21.00 +/- 1.19 2.127% * 23.8948% (0.40 0.02 0.02) = 3.319% kept Distance limit 4.66 A violated in 20 structures by 6.29 A, eliminated. Peak unassigned. Peak 1572 (7.41, 4.25, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.798, support = 7.1, residual support = 167.2: O HN MET 26 - HA MET 26 2.69 +/- 0.04 99.915% * 99.8053% (0.80 10.0 7.10 167.24) = 100.000% kept HN LYS+ 66 - HA MET 26 8.83 +/- 0.40 0.083% * 0.0347% (0.28 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 20.04 +/- 1.48 0.001% * 0.0425% (0.34 1.0 0.02 0.02) = 0.000% HN MET 26 - HA GLU- 101 27.71 +/- 6.74 0.000% * 0.0264% (0.21 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 101 26.63 +/- 6.71 0.000% * 0.0092% (0.07 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA GLU- 101 27.63 +/- 5.76 0.000% * 0.0113% (0.09 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA GLU- 101 47.29 +/- 7.66 0.000% * 0.0148% (0.12 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 66.62 +/-13.02 0.000% * 0.0559% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1573 (8.94, 4.25, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 6.06, residual support = 80.3: O HN SER 27 - HA MET 26 2.76 +/- 0.21 99.985% * 99.9198% (0.72 10.0 6.06 80.31) = 100.000% kept HN LEU 7 - HA MET 26 12.47 +/- 0.48 0.013% * 0.0425% (0.31 1.0 0.02 0.02) = 0.000% HN SER 27 - HA GLU- 101 25.55 +/- 6.32 0.001% * 0.0265% (0.19 1.0 0.02 0.02) = 0.000% HN LEU 7 - HA GLU- 101 28.00 +/- 8.23 0.001% * 0.0112% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.05 A, kept. Peak 1574 (3.91, 2.19, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.537, support = 4.68, residual support = 29.5: HD3 PRO 23 - HB2 MET 26 2.67 +/- 0.52 99.126% * 40.4326% (0.53 4.68 28.83) = 98.798% kept HB3 SER 27 - HB2 MET 26 6.54 +/- 0.21 0.826% * 59.0465% (0.70 5.23 80.31) = 1.202% kept HA LYS+ 33 - HB2 MET 26 11.21 +/- 0.50 0.039% * 0.1101% (0.34 0.02 0.02) = 0.000% HA VAL 38 - HB2 MET 26 15.19 +/- 0.69 0.005% * 0.1281% (0.40 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 MET 26 15.52 +/- 0.70 0.004% * 0.1812% (0.56 0.02 0.02) = 0.000% QA GLY 86 - HB2 MET 26 21.23 +/- 1.73 0.001% * 0.1014% (0.31 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1575 (4.04, 2.19, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.675, support = 0.75, residual support = 28.8: T HD2 PRO 23 - HB2 MET 26 4.31 +/- 0.52 99.978% * 99.6703% (0.68 10.00 0.75 28.83) = 100.000% kept HA1 GLY 40 - HB2 MET 26 18.68 +/- 0.74 0.021% * 0.1449% (0.37 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 MET 26 37.96 +/- 8.35 0.001% * 0.0613% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 114 - HB2 MET 26 57.45 +/-10.70 0.000% * 0.1235% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.04 A, kept. Peak 1576 (3.91, 2.42, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.86, support = 3.69, residual support = 59.1: HB3 SER 27 - HG3 MET 26 4.94 +/- 0.97 40.965% * 66.6352% (0.95 4.34 80.31) = 58.863% kept HD3 PRO 23 - HG3 MET 26 4.28 +/- 0.89 58.416% * 32.6556% (0.73 2.77 28.83) = 41.135% kept HA LYS+ 33 - HG3 MET 26 9.57 +/- 1.03 0.561% * 0.1500% (0.46 0.02 0.02) = 0.002% HA VAL 38 - HG3 MET 26 14.53 +/- 0.92 0.037% * 0.1744% (0.54 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 MET 26 17.40 +/- 1.04 0.014% * 0.2467% (0.76 0.02 0.02) = 0.000% QA GLY 86 - HG3 MET 26 20.07 +/- 2.01 0.006% * 0.1381% (0.43 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1577 (2.94, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.682, support = 5.37, residual support = 166.3: O T HG2 MET 26 - HA MET 26 3.63 +/- 0.28 75.212% * 96.9243% (0.68 10.0 10.00 5.40 167.24) = 99.408% kept HB2 ASP- 30 - HA MET 26 4.46 +/- 0.34 24.032% * 1.8049% (0.34 1.0 1.00 0.75 0.02) = 0.591% kept HE2 LYS+ 33 - HA MET 26 11.50 +/- 1.39 0.118% * 0.1408% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA MET 26 10.20 +/- 0.63 0.166% * 0.0481% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA GLU- 101 28.30 +/-11.74 0.334% * 0.0168% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA MET 26 11.94 +/- 1.25 0.073% * 0.0481% (0.34 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA MET 26 13.69 +/- 1.24 0.031% * 0.0218% (0.15 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA MET 26 19.24 +/- 1.43 0.004% * 0.1408% (0.99 1.0 1.00 0.02 0.02) = 0.000% T HG2 MET 26 - HA GLU- 101 25.73 +/- 6.03 0.002% * 0.2567% (0.18 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA GLU- 101 22.01 +/- 6.77 0.008% * 0.0373% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA MET 26 20.85 +/- 1.56 0.002% * 0.1265% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA GLU- 101 30.99 +/- 8.40 0.004% * 0.0335% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA GLU- 101 20.64 +/- 1.19 0.003% * 0.0324% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA GLU- 101 35.41 +/- 9.27 0.002% * 0.0212% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA MET 26 24.95 +/- 0.94 0.001% * 0.0633% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA MET 26 26.78 +/- 1.45 0.001% * 0.0799% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA GLU- 101 24.54 +/- 6.35 0.003% * 0.0127% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA MET 26 40.05 +/- 8.77 0.000% * 0.1224% (0.86 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA GLU- 101 33.41 +/- 6.70 0.000% * 0.0373% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA GLU- 101 27.17 +/- 6.25 0.001% * 0.0127% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA GLU- 101 29.83 +/- 6.79 0.001% * 0.0127% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA GLU- 101 33.28 +/- 8.31 0.001% * 0.0058% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.04 A, kept. Peak 1578 (2.42, 4.25, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 5.5, residual support = 167.2: O T HG3 MET 26 - HA MET 26 2.78 +/- 0.45 99.982% * 99.6749% (0.99 10.0 10.00 5.50 167.24) = 100.000% kept T HG3 MET 26 - HA GLU- 101 25.93 +/- 6.63 0.001% * 0.2639% (0.26 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HA GLU- 101 23.73 +/- 6.32 0.016% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HA MET 26 21.85 +/- 1.57 0.001% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 55 - HA MET 26 26.74 +/- 1.50 0.000% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 55 - HA GLU- 101 35.11 +/- 8.78 0.000% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.03 A, kept. Peak 1579 (2.18, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.647, support = 4.49, residual support = 104.5: O T HB2 MET 26 - HA MET 26 2.77 +/- 0.10 28.302% * 73.7132% (0.92 10.0 10.00 5.56 167.24) = 58.376% kept O T QG GLU- 101 - HA GLU- 101 2.37 +/- 0.44 70.337% * 21.1445% (0.26 10.0 10.00 3.00 16.55) = 41.616% kept T QG GLU- 98 - HA GLU- 101 7.15 +/- 1.67 1.048% * 0.2096% (0.26 1.0 10.00 0.02 0.02) = 0.006% HG LEU 68 - HA MET 26 7.17 +/- 1.38 0.226% * 0.0737% (0.92 1.0 1.00 0.02 46.91) = 0.000% T HG2 GLU- 3 - HA MET 26 10.24 +/- 1.94 0.022% * 0.6927% (0.86 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA MET 26 8.20 +/- 0.78 0.051% * 0.0783% (0.98 1.0 1.00 0.02 46.91) = 0.000% T QG GLU- 98 - HA MET 26 21.16 +/- 6.29 0.004% * 0.7915% (0.99 1.0 10.00 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA MET 26 17.89 +/- 0.58 0.000% * 0.7827% (0.98 1.0 10.00 0.02 0.02) = 0.000% T QG GLU- 101 - HA MET 26 23.88 +/- 6.16 0.000% * 0.7985% (1.00 1.0 10.00 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 101 29.17 +/-10.23 0.001% * 0.2073% (0.26 1.0 10.00 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 101 21.91 +/- 5.61 0.001% * 0.1952% (0.24 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA MET 26 13.68 +/- 0.50 0.002% * 0.0580% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA MET 26 13.33 +/- 0.97 0.002% * 0.0389% (0.49 1.0 1.00 0.02 0.02) = 0.000% T QG GLU- 89 - HA MET 26 23.09 +/- 2.13 0.000% * 0.7371% (0.92 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 26 15.05 +/- 1.00 0.001% * 0.0272% (0.34 1.0 1.00 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 101 26.72 +/- 6.30 0.000% * 0.1952% (0.24 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 22.17 +/- 5.36 0.001% * 0.0154% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 22.14 +/- 5.95 0.001% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 101 32.82 +/- 8.17 0.000% * 0.1834% (0.23 1.0 10.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 27.31 +/- 6.37 0.000% * 0.0195% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 28.33 +/- 6.60 0.000% * 0.0207% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 25.67 +/- 4.35 0.000% * 0.0103% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1580 (1.99, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.994, support = 5.46, residual support = 167.2: O T HB3 MET 26 - HA MET 26 2.86 +/- 0.24 71.926% * 99.0532% (0.99 10.0 10.00 5.46 167.24) = 99.993% kept HG3 PRO 23 - HA MET 26 3.75 +/- 0.71 21.582% * 0.0153% (0.15 1.0 1.00 0.02 28.83) = 0.005% QG MET 102 - HA GLU- 101 4.95 +/- 0.98 6.179% * 0.0228% (0.23 1.0 1.00 0.02 8.55) = 0.002% HB3 LYS+ 34 - HA MET 26 7.96 +/- 0.76 0.205% * 0.0602% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA MET 26 9.58 +/- 0.61 0.059% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 101 27.78 +/-10.91 0.019% * 0.0201% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA MET 26 15.32 +/- 1.25 0.004% * 0.0759% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 26 16.07 +/- 2.49 0.004% * 0.0522% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA MET 26 16.90 +/- 0.60 0.002% * 0.0958% (0.96 1.0 1.00 0.02 0.02) = 0.000% T HB3 MET 26 - HA GLU- 101 25.95 +/- 5.99 0.000% * 0.2623% (0.26 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 26 15.85 +/- 1.37 0.004% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA GLU- 101 28.88 +/-10.02 0.004% * 0.0254% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HA MET 26 15.27 +/- 0.48 0.003% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA MET 26 25.79 +/- 6.33 0.000% * 0.0861% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 26 21.57 +/- 1.27 0.000% * 0.0759% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HA GLU- 101 21.99 +/- 5.68 0.004% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 101 24.93 +/- 7.30 0.001% * 0.0201% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 101 23.49 +/- 5.18 0.001% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 101 22.75 +/- 5.91 0.002% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 101 24.32 +/- 5.14 0.000% * 0.0159% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HA GLU- 101 27.85 +/- 6.68 0.000% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 101 27.12 +/- 5.24 0.000% * 0.0090% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1581 (1.83, 2.95, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.8, support = 0.0199, residual support = 0.0199: HG2 LYS+ 32 - HG2 MET 26 7.82 +/- 0.58 32.767% * 8.9957% (0.98 1.00 0.02 0.02) = 38.643% kept HG LEU 35 - HG2 MET 26 8.28 +/- 1.40 28.311% * 7.2192% (0.79 1.00 0.02 0.02) = 26.794% kept QB LYS+ 32 - HG2 MET 26 8.18 +/- 0.41 25.058% * 4.0420% (0.44 1.00 0.02 0.02) = 13.278% kept T HB3 MET 46 - HG2 MET 26 13.22 +/- 0.83 1.375% * 54.6833% (0.60 10.00 0.02 0.02) = 9.856% kept HB2 LEU 35 - HG2 MET 26 9.73 +/- 1.29 9.822% * 7.2192% (0.79 1.00 0.02 0.02) = 9.296% kept HB2 LEU 50 - HG2 MET 26 13.61 +/- 1.49 1.569% * 8.7008% (0.95 1.00 0.02 0.02) = 1.790% kept HB2 LYS+ 58 - HG2 MET 26 16.14 +/- 2.05 0.661% * 1.3911% (0.15 1.00 0.02 0.02) = 0.121% HB VAL 82 - HG2 MET 26 18.07 +/- 1.20 0.221% * 4.0420% (0.44 1.00 0.02 0.02) = 0.117% HG3 PRO 17 - HG2 MET 26 18.68 +/- 1.42 0.216% * 3.7065% (0.41 1.00 0.02 0.02) = 0.105% Distance limit 3.99 A violated in 20 structures by 2.43 A, eliminated. Peak unassigned. Peak 1582 (1.28, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.759, support = 0.867, residual support = 4.07: HB3 LEU 31 - HG2 MET 26 3.69 +/- 0.82 82.285% * 41.5782% (0.82 1.00 0.75 4.07) = 83.071% kept HG LEU 31 - HG2 MET 26 5.23 +/- 0.89 16.161% * 43.0414% (0.44 1.00 1.45 4.07) = 16.889% kept QG LYS+ 21 - HG2 MET 26 9.26 +/- 1.06 0.608% * 0.9118% (0.68 1.00 0.02 0.02) = 0.013% HG13 ILE 79 - HG2 MET 26 10.63 +/- 1.14 0.318% * 1.3274% (0.99 1.00 0.02 0.02) = 0.010% T HG LEU 50 - HG2 MET 26 14.24 +/- 1.38 0.043% * 8.5871% (0.64 10.00 0.02 0.02) = 0.009% HG12 ILE 48 - HG2 MET 26 9.84 +/- 0.98 0.462% * 0.4528% (0.34 1.00 0.02 0.02) = 0.005% QG2 THR 10 - HG2 MET 26 12.51 +/- 1.18 0.077% * 0.6109% (0.45 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - HG2 MET 26 20.95 +/- 5.79 0.026% * 1.3274% (0.99 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HG2 MET 26 16.38 +/- 1.67 0.016% * 0.3490% (0.26 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 MET 26 21.63 +/- 3.40 0.005% * 0.4982% (0.37 1.00 0.02 0.02) = 0.000% QB ALA 116 - HG2 MET 26 51.87 +/- 9.12 0.000% * 1.3157% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.02 A, kept. Peak 1583 (0.85, 2.95, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 6.22, residual support = 46.9: QD1 LEU 68 - HG2 MET 26 4.07 +/- 0.81 85.105% * 97.0446% (0.88 6.23 46.91) = 99.966% kept QD1 LEU 7 - HG2 MET 26 6.59 +/- 0.77 8.085% * 0.1073% (0.30 0.02 0.02) = 0.010% QD1 ILE 9 - HG2 MET 26 8.27 +/- 0.82 1.896% * 0.3476% (0.99 0.02 0.02) = 0.008% QG2 ILE 79 - HG2 MET 26 8.41 +/- 0.81 1.702% * 0.2656% (0.75 0.02 0.02) = 0.005% QG2 ILE 9 - HG2 MET 26 9.62 +/- 1.24 0.872% * 0.3407% (0.97 0.02 0.02) = 0.004% HG LEU 71 - HG2 MET 26 9.45 +/- 1.26 1.003% * 0.2108% (0.60 0.02 0.02) = 0.003% QD2 LEU 37 - HG2 MET 26 10.20 +/- 1.64 0.714% * 0.2903% (0.82 0.02 0.02) = 0.003% QD1 LEU 50 - HG2 MET 26 11.19 +/- 1.08 0.275% * 0.1829% (0.52 0.02 0.02) = 0.001% QG2 THR 10 - HG2 MET 26 12.51 +/- 1.18 0.146% * 0.2520% (0.72 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 MET 26 13.25 +/- 0.93 0.109% * 0.3354% (0.95 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 MET 26 14.71 +/- 0.60 0.056% * 0.2783% (0.79 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 MET 26 15.82 +/- 0.90 0.035% * 0.3445% (0.98 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 1 structures by 0.23 A, kept. Peak 1584 (0.61, 2.95, 31.84 ppm): 5 chemical-shift based assignments, quality = 0.395, support = 2.88, residual support = 45.5: QD2 LEU 68 - HG2 MET 26 4.23 +/- 0.90 74.594% * 40.3982% (0.37 2.95 46.91) = 93.479% kept QB ALA 24 - HG2 MET 26 7.34 +/- 0.59 3.416% * 58.6299% (0.79 2.01 27.10) = 6.212% kept QD1 LEU 35 - HG2 MET 26 6.34 +/- 0.99 14.870% * 0.5011% (0.68 0.02 0.02) = 0.231% QG1 VAL 4 - HG2 MET 26 6.73 +/- 0.76 6.979% * 0.3551% (0.48 0.02 0.02) = 0.077% QG2 THR 10 - HG2 MET 26 12.51 +/- 1.18 0.142% * 0.1157% (0.16 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.17 A, kept. Peak 1585 (2.19, 2.42, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.856, support = 5.45, residual support = 167.2: O T HB2 MET 26 - HG3 MET 26 2.91 +/- 0.23 94.324% * 99.1868% (0.86 10.0 10.00 5.45 167.24) = 99.996% kept HG2 PRO 23 - HG3 MET 26 5.80 +/- 1.24 3.774% * 0.0455% (0.39 1.0 1.00 0.02 28.83) = 0.002% HG LEU 68 - HG3 MET 26 6.68 +/- 1.13 1.147% * 0.0992% (0.86 1.0 1.00 0.02 46.91) = 0.001% HB2 LEU 68 - HG3 MET 26 7.96 +/- 1.39 0.587% * 0.0886% (0.76 1.0 1.00 0.02 46.91) = 0.001% HG2 GLU- 3 - HG3 MET 26 11.45 +/- 1.95 0.058% * 0.1046% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG3 MET 26 20.28 +/- 6.09 0.050% * 0.0671% (0.58 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG3 MET 26 12.98 +/- 1.48 0.019% * 0.0924% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HG3 MET 26 11.61 +/- 0.90 0.032% * 0.0276% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG3 MET 26 16.31 +/- 0.81 0.003% * 0.0886% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG3 MET 26 23.26 +/- 6.04 0.002% * 0.0760% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG3 MET 26 21.41 +/- 2.09 0.001% * 0.0992% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 MET 26 17.34 +/- 1.31 0.003% * 0.0246% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1586 (1.83, 2.42, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.809, support = 0.0199, residual support = 0.0199: HG2 LYS+ 32 - HG3 MET 26 7.93 +/- 1.04 41.151% * 17.7134% (0.95 0.02 0.02) = 52.594% kept HG LEU 35 - HG3 MET 26 9.28 +/- 1.54 19.047% * 14.2153% (0.76 0.02 0.02) = 19.536% kept QB LYS+ 32 - HG3 MET 26 8.50 +/- 0.75 26.774% * 7.9591% (0.43 0.02 0.02) = 15.375% kept HB2 LEU 35 - HG3 MET 26 10.63 +/- 1.45 8.367% * 14.2153% (0.76 0.02 0.02) = 8.582% kept HB2 LEU 50 - HG3 MET 26 14.19 +/- 1.68 1.851% * 17.1326% (0.92 0.02 0.02) = 2.288% kept HB3 MET 46 - HG3 MET 26 13.73 +/- 1.13 1.552% * 10.7676% (0.58 0.02 0.02) = 1.206% kept HB2 LYS+ 58 - HG3 MET 26 16.64 +/- 2.16 0.776% * 2.7392% (0.15 0.02 0.02) = 0.153% HB VAL 82 - HG3 MET 26 18.76 +/- 1.41 0.253% * 7.9591% (0.43 0.02 0.02) = 0.146% HG3 PRO 17 - HG3 MET 26 19.85 +/- 1.17 0.230% * 7.2984% (0.39 0.02 0.02) = 0.121% Distance limit 3.54 A violated in 20 structures by 3.27 A, eliminated. Peak unassigned. Peak 1587 (1.99, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.698, support = 5.41, residual support = 167.2: O T HB3 MET 26 - HB2 MET 26 1.75 +/- 0.00 89.822% * 99.1820% (0.70 10.0 10.00 5.41 167.24) = 99.983% kept T HG3 PRO 23 - HB2 MET 26 2.80 +/- 0.49 10.146% * 0.1534% (0.11 1.0 10.00 0.02 28.83) = 0.017% HB3 LYS+ 34 - HB2 MET 26 6.94 +/- 0.47 0.027% * 0.0603% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HB2 MET 26 9.78 +/- 0.69 0.003% * 0.0307% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HB2 MET 26 13.16 +/- 1.22 0.001% * 0.0760% (0.53 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 36 - HB2 MET 26 14.70 +/- 0.49 0.000% * 0.1534% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HB2 MET 26 14.27 +/- 0.58 0.000% * 0.0959% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HB2 MET 26 14.96 +/- 2.32 0.000% * 0.0523% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HB2 MET 26 15.03 +/- 1.45 0.000% * 0.0339% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 MET 26 19.10 +/- 1.32 0.000% * 0.0760% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HB2 MET 26 25.84 +/- 5.86 0.000% * 0.0862% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1588 (0.84, 2.19, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.453, support = 3.55, residual support = 46.9: T QD1 LEU 68 - HB2 MET 26 3.20 +/- 0.57 98.443% * 98.3504% (0.45 10.00 3.55 46.91) = 99.998% kept QG2 ILE 79 - HB2 MET 26 8.82 +/- 0.90 0.393% * 0.1467% (0.68 1.00 0.02 0.02) = 0.001% T QD1 LEU 50 - HB2 MET 26 10.68 +/- 0.80 0.123% * 0.4227% (0.19 10.00 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 MET 26 8.93 +/- 0.85 0.339% * 0.1363% (0.63 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 MET 26 8.79 +/- 0.42 0.340% * 0.1319% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 MET 26 10.61 +/- 1.38 0.174% * 0.1467% (0.68 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 MET 26 11.65 +/- 1.35 0.063% * 0.0861% (0.40 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 MET 26 13.66 +/- 0.93 0.029% * 0.1073% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 MET 26 14.67 +/- 0.80 0.015% * 0.1490% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 MET 26 12.55 +/- 1.44 0.065% * 0.0301% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 MET 26 15.86 +/- 0.55 0.010% * 0.1490% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 MET 26 17.02 +/- 0.83 0.006% * 0.1438% (0.66 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1589 (0.84, 2.00, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.452, support = 6.23, residual support = 46.8: QD1 LEU 68 - HB3 MET 26 3.54 +/- 0.82 95.191% * 85.6480% (0.45 1.00 6.23 46.91) = 99.860% kept T QG2 ILE 79 - HB3 MET 26 8.24 +/- 0.98 1.258% * 4.0989% (0.68 10.00 0.02 0.02) = 0.063% T QD1 ILE 9 - HB3 MET 26 8.82 +/- 0.82 0.873% * 3.8091% (0.63 10.00 0.02 0.02) = 0.041% T QG2 ILE 9 - HB3 MET 26 10.17 +/- 1.35 0.568% * 4.0989% (0.68 10.00 0.02 0.02) = 0.028% HG LEU 71 - HB3 MET 26 8.03 +/- 0.69 1.205% * 0.3684% (0.61 1.00 0.02 0.02) = 0.005% QD2 LEU 37 - HB3 MET 26 11.32 +/- 1.44 0.224% * 0.2405% (0.40 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HB3 MET 26 10.46 +/- 0.91 0.275% * 0.1181% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 MET 26 12.91 +/- 0.91 0.094% * 0.2996% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 MET 26 13.96 +/- 0.79 0.046% * 0.4163% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB3 MET 26 11.54 +/- 1.28 0.217% * 0.0841% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 MET 26 14.70 +/- 0.66 0.031% * 0.4163% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 MET 26 15.81 +/- 0.93 0.018% * 0.4018% (0.66 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.12 A, kept. Peak 1590 (0.62, 2.00, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.178, support = 2.85, residual support = 45.4: QD2 LEU 68 - HB3 MET 26 3.27 +/- 1.04 91.020% * 27.6751% (0.14 2.96 46.91) = 92.429% kept QB ALA 24 - HB3 MET 26 6.48 +/- 0.50 2.858% * 71.0556% (0.68 1.56 27.10) = 7.452% kept QG1 VAL 4 - HB3 MET 26 6.98 +/- 0.51 2.504% * 0.6868% (0.51 0.02 0.02) = 0.063% QD1 LEU 35 - HB3 MET 26 6.81 +/- 0.85 3.528% * 0.4240% (0.31 0.02 0.02) = 0.055% QG2 THR 10 - HB3 MET 26 12.91 +/- 0.91 0.090% * 0.1585% (0.12 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.05 A, kept. Peak 1591 (4.70, 4.29, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.705, support = 3.4, residual support = 46.9: O T HA SER 27 - HB2 SER 27 2.39 +/- 0.14 99.959% * 99.6155% (0.71 10.0 10.00 3.40 46.91) = 100.000% kept HA ASP- 63 - HB2 SER 27 9.24 +/- 0.88 0.040% * 0.1233% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA ASN 88 - HB2 SER 27 22.30 +/- 1.96 0.000% * 0.1292% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB2 SER 27 20.81 +/- 0.69 0.000% * 0.0634% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 52 - HB2 SER 27 21.93 +/- 0.97 0.000% * 0.0686% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1592 (3.91, 4.29, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 3.74, residual support = 46.9: O T HB3 SER 27 - HB2 SER 27 1.75 +/- 0.00 99.992% * 99.6885% (0.91 10.0 10.00 3.74 46.91) = 100.000% kept HD3 PRO 23 - HB2 SER 27 9.49 +/- 0.56 0.004% * 0.0805% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 SER 27 9.85 +/- 0.42 0.003% * 0.0451% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB2 SER 27 17.82 +/- 0.50 0.000% * 0.0529% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 SER 27 20.73 +/- 0.68 0.000% * 0.0840% (0.77 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HB2 SER 27 19.64 +/- 1.66 0.000% * 0.0490% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1593 (4.30, 3.91, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 3.74, residual support = 46.9: O T HB2 SER 27 - HB3 SER 27 1.75 +/- 0.00 99.994% * 99.6306% (0.97 10.0 10.00 3.74 46.91) = 100.000% kept HA SER 95 - HB3 SER 27 19.08 +/- 9.31 0.004% * 0.0387% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB THR 62 - HB3 SER 27 12.98 +/- 1.42 0.001% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - HB3 SER 27 11.85 +/- 0.35 0.001% * 0.0159% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HB3 SER 27 17.45 +/- 1.13 0.000% * 0.0862% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HB3 SER 27 16.61 +/- 0.69 0.000% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HB3 SER 27 24.52 +/- 0.83 0.000% * 0.0424% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 SER 27 42.80 +/- 8.83 0.000% * 0.0789% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB3 SER 27 48.05 +/- 9.60 0.000% * 0.0584% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1594 (4.70, 3.91, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.8, residual support = 46.9: O T HA SER 27 - HB3 SER 27 3.00 +/- 0.03 99.927% * 99.4321% (0.53 10.0 10.00 3.80 46.91) = 100.000% kept HA ASP- 63 - HB3 SER 27 10.20 +/- 0.59 0.070% * 0.1886% (1.00 1.0 1.00 0.02 0.02) = 0.000% HA ASN 88 - HB3 SER 27 21.73 +/- 1.78 0.001% * 0.1824% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 52 - HB3 SER 27 21.93 +/- 0.85 0.001% * 0.1444% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB3 SER 27 19.62 +/- 0.73 0.001% * 0.0525% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1595 (2.59, 4.29, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.414, support = 1.21, residual support = 24.8: QB ASN 29 - HB2 SER 27 4.49 +/- 0.37 99.412% * 83.3804% (0.41 1.21 24.79) = 99.982% kept HB3 ASP- 93 - HB2 SER 27 20.23 +/- 8.03 0.225% * 3.0032% (0.90 0.02 0.02) = 0.008% HB3 TYR 5 - HB2 SER 27 13.84 +/- 1.11 0.143% * 3.0570% (0.92 0.02 0.02) = 0.005% QE LYS+ 99 - HB2 SER 27 20.93 +/- 7.68 0.125% * 1.4913% (0.45 0.02 0.02) = 0.002% HB3 ASP- 75 - HB2 SER 27 17.72 +/- 0.82 0.030% * 2.4533% (0.74 0.02 0.02) = 0.001% HB3 HIS 80 - HB2 SER 27 18.49 +/- 1.14 0.022% * 2.8982% (0.87 0.02 0.02) = 0.001% QG MET 18 - HB2 SER 27 18.57 +/- 0.70 0.022% * 2.1046% (0.63 0.02 0.02) = 0.001% HB3 ASP- 6 - HB2 SER 27 18.80 +/- 0.58 0.020% * 1.6119% (0.49 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.10 A, kept. Peak 1596 (8.95, 4.29, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.852, support = 5.63, residual support = 46.9: O HN SER 27 - HB2 SER 27 3.72 +/- 0.15 99.979% * 99.9833% (0.85 10.0 5.63 46.91) = 100.000% kept HN LEU 7 - HB2 SER 27 15.43 +/- 0.55 0.021% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1597 (9.34, 4.29, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 6.49, residual support = 24.8: HN ASN 29 - HB2 SER 27 3.36 +/- 0.36 100.000% *100.0000% (0.63 6.49 24.79) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1598 (8.94, 3.91, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 6.68, residual support = 46.9: O HN SER 27 - HB3 SER 27 2.87 +/- 0.22 99.994% * 99.9504% (0.69 10.0 6.68 46.91) = 100.000% kept HN LEU 7 - HB3 SER 27 14.61 +/- 0.56 0.006% * 0.0496% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1599 (9.34, 3.91, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 6.18, residual support = 24.8: HN ASN 29 - HB3 SER 27 3.39 +/- 0.31 100.000% *100.0000% (0.92 6.18 24.79) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1600 (5.20, 3.91, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA LEU 50 - HB3 SER 27 16.17 +/- 0.95 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.37 A violated in 20 structures by 11.80 A, eliminated. Peak unassigned. Peak 1601 (5.20, 4.29, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.142, support = 0.02, residual support = 0.02: HA LEU 50 - HB2 SER 27 16.35 +/- 1.11 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.51 A violated in 20 structures by 11.84 A, eliminated. Peak unassigned. Peak 1602 (8.30, 4.29, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.597, support = 7.25, residual support = 42.3: HN LEU 28 - HB2 SER 27 3.12 +/- 0.33 99.992% * 98.8155% (0.60 7.25 42.27) = 100.000% kept HN VAL 39 - HB2 SER 27 16.47 +/- 0.43 0.005% * 0.3059% (0.67 0.02 0.02) = 0.000% HN MET 102 - HB2 SER 27 26.29 +/- 7.10 0.001% * 0.3984% (0.87 0.02 0.02) = 0.000% HN GLN 56 - HB2 SER 27 23.19 +/- 1.03 0.001% * 0.2050% (0.45 0.02 0.02) = 0.000% HN SER 103 - HB2 SER 27 28.25 +/- 7.39 0.001% * 0.1581% (0.35 0.02 0.02) = 0.000% HN ASP- 55 - HB2 SER 27 24.46 +/- 1.17 0.000% * 0.1171% (0.26 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1603 (8.30, 3.91, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.74, residual support = 42.3: HN LEU 28 - HB3 SER 27 3.77 +/- 0.21 99.965% * 98.7261% (0.65 6.74 42.27) = 100.000% kept HN VAL 39 - HB3 SER 27 15.01 +/- 0.33 0.026% * 0.3289% (0.73 0.02 0.02) = 0.000% HN MET 102 - HB3 SER 27 25.81 +/- 6.75 0.003% * 0.4285% (0.95 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 27 23.29 +/- 0.81 0.002% * 0.2205% (0.49 0.02 0.02) = 0.000% HN SER 103 - HB3 SER 27 27.72 +/- 7.04 0.002% * 0.1700% (0.38 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 27 24.52 +/- 0.92 0.001% * 0.1260% (0.28 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1604 (2.09, 1.34, 40.57 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 216.4: O T HB2 LEU 28 - HB3 LEU 28 1.75 +/- 0.00 99.834% * 99.7666% (0.80 10.0 10.00 5.00 216.38) = 100.000% kept HB2 LEU 31 - HB3 LEU 28 5.16 +/- 0.29 0.163% * 0.0178% (0.14 1.0 1.00 0.02 19.74) = 0.000% HB VAL 43 - HB3 LEU 28 11.91 +/- 1.70 0.001% * 0.0576% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HB3 LEU 28 11.93 +/- 0.63 0.001% * 0.0227% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - HB3 LEU 28 19.55 +/- 1.64 0.000% * 0.1018% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB3 LEU 28 15.30 +/- 0.57 0.000% * 0.0178% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 LEU 28 18.19 +/- 1.75 0.000% * 0.0157% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1605 (3.52, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.709, support = 7.86, residual support = 165.4: T HA2 GLY 64 - HB2 LEU 28 1.85 +/- 0.28 100.000% *100.0000% (0.71 10.00 7.86 165.39) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1606 (3.52, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 7.86, residual support = 165.4: T HA2 GLY 64 - HB3 LEU 28 3.19 +/- 0.44 100.000% *100.0000% (0.56 10.00 7.86 165.39) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1607 (3.52, 1.37, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.98, residual support = 165.4: HA2 GLY 64 - HG LEU 28 3.81 +/- 0.91 99.788% * 99.2768% (0.87 1.00 7.98 165.39) = 99.998% kept T HA2 GLY 64 - HG3 ARG+ 47 12.36 +/- 1.35 0.212% * 0.7232% (0.25 10.00 0.02 0.02) = 0.002% Distance limit 4.65 A violated in 0 structures by 0.01 A, kept. Peak 1608 (3.52, 0.51, 25.37 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 10.9, residual support = 165.4: T HA2 GLY 64 - QD1 LEU 28 2.53 +/- 0.55 100.000% *100.0000% (0.69 10.00 10.87 165.39) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1609 (3.53, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 9.46, residual support = 165.4: T HA2 GLY 64 - QD2 LEU 28 3.58 +/- 0.62 100.000% *100.0000% (0.98 10.00 9.46 165.39) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 1610 (3.82, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.29, residual support = 165.4: T HA1 GLY 64 - HB3 LEU 28 4.51 +/- 0.63 95.368% * 99.4414% (0.40 10.00 6.29 165.39) = 99.990% kept HA LEU 31 - HB3 LEU 28 7.76 +/- 0.25 4.608% * 0.2043% (0.82 1.00 0.02 19.74) = 0.010% QB SER 113 - HB3 LEU 28 49.01 +/- 9.98 0.005% * 0.1706% (0.68 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 28 21.02 +/- 1.36 0.013% * 0.0509% (0.20 1.00 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 28 27.08 +/- 5.07 0.005% * 0.0631% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HB3 LEU 28 42.46 +/- 8.31 0.002% * 0.0697% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.46 A, kept. Peak 1611 (3.82, 2.09, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.29, residual support = 165.4: T HA1 GLY 64 - HB2 LEU 28 3.13 +/- 0.44 99.548% * 99.4414% (0.40 10.00 6.29 165.39) = 99.999% kept HA LEU 31 - HB2 LEU 28 7.95 +/- 0.20 0.450% * 0.2043% (0.82 1.00 0.02 19.74) = 0.001% HD2 PRO 17 - HB2 LEU 28 21.45 +/- 1.59 0.001% * 0.0509% (0.20 1.00 0.02 0.02) = 0.000% QB SER 113 - HB2 LEU 28 48.53 +/- 9.76 0.000% * 0.1706% (0.68 1.00 0.02 0.02) = 0.000% QB SER 103 - HB2 LEU 28 26.51 +/- 5.06 0.001% * 0.0631% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 28 41.99 +/- 7.93 0.000% * 0.0697% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1612 (3.86, 2.61, 37.98 ppm): 11 chemical-shift based assignments, quality = 0.362, support = 6.12, residual support = 111.3: T HA1 GLY 64 - QB ASN 29 3.42 +/- 1.26 80.943% * 93.7292% (0.36 10.00 6.18 112.60) = 98.851% kept QB SER 95 - QB ASN 29 12.59 +/- 8.87 17.686% * 4.9746% (0.85 1.00 0.44 0.02) = 1.146% kept HB3 SER 45 - QB ASN 29 10.37 +/- 1.03 0.470% * 0.1120% (0.43 1.00 0.02 0.02) = 0.001% HB3 SER 67 - QB ASN 29 10.56 +/- 1.01 0.370% * 0.1414% (0.54 1.00 0.02 0.02) = 0.001% HA LEU 68 - QB ASN 29 10.54 +/- 1.15 0.339% * 0.1120% (0.43 1.00 0.02 0.02) = 0.000% HB THR 41 - QB ASN 29 13.88 +/- 0.62 0.114% * 0.2240% (0.85 1.00 0.02 0.02) = 0.000% HA VAL 39 - QB ASN 29 14.71 +/- 0.45 0.063% * 0.2086% (0.79 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QB ASN 29 20.09 +/- 1.27 0.009% * 0.1616% (0.61 1.00 0.02 0.02) = 0.000% QB SER 103 - QB ASN 29 21.92 +/- 5.09 0.006% * 0.1414% (0.54 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QB ASN 29 35.72 +/- 6.70 0.000% * 0.1616% (0.61 1.00 0.02 0.02) = 0.000% QB SER 113 - QB ASN 29 41.82 +/- 8.06 0.000% * 0.0338% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 1 structures by 0.17 A, kept. Peak 1613 (1.80, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.12, residual support = 27.0: T HB2 LEU 61 - QD2 LEU 28 4.00 +/- 1.81 62.599% * 98.6638% (0.20 10.00 3.13 27.00) = 99.885% kept HB3 LYS+ 66 - QD2 LEU 28 5.49 +/- 2.64 32.469% * 0.1871% (0.38 1.00 0.02 6.87) = 0.098% HG LEU 35 - QD2 LEU 28 7.95 +/- 1.21 2.618% * 0.1871% (0.38 1.00 0.02 0.02) = 0.008% HB3 MET 46 - QD2 LEU 28 8.12 +/- 1.40 1.192% * 0.2823% (0.57 1.00 0.02 0.02) = 0.005% HB2 LEU 35 - QD2 LEU 28 8.47 +/- 1.17 0.912% * 0.1871% (0.38 1.00 0.02 0.02) = 0.003% QB GLU- 3 - QD2 LEU 28 11.51 +/- 1.18 0.145% * 0.3225% (0.65 1.00 0.02 0.02) = 0.001% HD2 LYS+ 20 - QD2 LEU 28 13.63 +/- 1.27 0.065% * 0.1701% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 7 structures by 0.97 A, kept. Peak 1614 (1.64, 0.80, 24.07 ppm): 13 chemical-shift based assignments, quality = 0.711, support = 0.0199, residual support = 0.0199: HB VAL 73 - QD2 LEU 28 6.90 +/- 1.45 35.666% * 6.2390% (0.57 0.02 0.02) = 30.456% kept HB2 ARG+ 47 - QD2 LEU 28 8.36 +/- 1.90 16.283% * 10.6350% (0.97 0.02 0.02) = 23.702% kept HD3 LYS+ 33 - QD2 LEU 28 8.11 +/- 1.77 19.226% * 6.6839% (0.61 0.02 0.02) = 17.588% kept HB2 LEU 7 - QD2 LEU 28 8.70 +/- 1.45 7.016% * 8.4217% (0.76 0.02 0.02) = 8.088% kept HD3 LYS+ 34 - QD2 LEU 28 9.61 +/- 1.26 5.407% * 8.4217% (0.76 0.02 0.02) = 6.232% kept HG LEU 7 - QD2 LEU 28 9.05 +/- 1.74 6.790% * 6.2390% (0.57 0.02 0.02) = 5.798% kept HG2 LYS+ 34 - QD2 LEU 28 9.69 +/- 0.84 3.665% * 9.2046% (0.84 0.02 0.02) = 4.617% kept QD LYS+ 92 - QD2 LEU 28 14.23 +/- 3.84 1.362% * 11.0199% (1.00 0.02 0.02) = 2.055% kept HB3 LYS+ 58 - QD2 LEU 28 9.90 +/- 1.44 3.880% * 2.0048% (0.18 0.02 0.02) = 1.065% kept QD LYS+ 99 - QD2 LEU 28 16.76 +/- 4.66 0.701% * 4.1359% (0.38 0.02 0.02) = 0.397% QB LYS+ 118 - QD2 LEU 28 49.70 +/- 8.82 0.002% * 5.3640% (0.49 0.02 0.02) = 0.001% QD LYS+ 119 - QD2 LEU 28 52.42 +/- 8.93 0.001% * 10.6350% (0.97 0.02 0.02) = 0.001% QD LYS+ 120 - QD2 LEU 28 55.26 +/- 9.48 0.001% * 10.9955% (1.00 0.02 0.02) = 0.001% Distance limit 3.50 A violated in 18 structures by 1.92 A, eliminated. Peak unassigned. Peak 1615 (8.16, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.131, support = 5.68, residual support = 26.2: HN LEU 31 - HA LEU 28 3.46 +/- 0.17 91.275% * 62.3695% (0.13 5.83 19.74) = 95.548% kept HN GLY 64 - HA LEU 28 5.51 +/- 0.81 8.655% * 30.6460% (0.15 2.52 165.39) = 4.452% kept HN MET 96 - HA LEU 28 18.80 +/- 7.24 0.050% * 0.5699% (0.35 0.02 0.02) = 0.000% HN LYS+ 99 - HA LEU 28 21.64 +/- 5.55 0.006% * 0.6748% (0.41 0.02 0.02) = 0.000% HN GLY 86 - HA LEU 28 17.30 +/- 1.43 0.006% * 0.2428% (0.15 0.02 0.02) = 0.000% HN TYR 100 - HA LEU 28 23.04 +/- 5.60 0.003% * 0.5203% (0.32 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 28 18.71 +/- 1.19 0.004% * 0.2743% (0.17 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 28 38.55 +/- 7.32 0.000% * 1.3740% (0.84 0.02 0.02) = 0.000% HN SER 113 - HA LEU 28 52.47 +/-10.26 0.000% * 1.3740% (0.84 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 28 40.37 +/- 8.00 0.000% * 0.6748% (0.41 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 28 61.30 +/-11.22 0.000% * 1.2797% (0.78 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.30, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.288, support = 7.49, residual support = 216.4: O HN LEU 28 - HA LEU 28 2.74 +/- 0.05 99.992% * 99.1665% (0.29 10.0 7.49 216.38) = 100.000% kept HN VAL 39 - HA LEU 28 14.09 +/- 0.40 0.006% * 0.1195% (0.35 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA LEU 28 19.62 +/- 0.92 0.001% * 0.1646% (0.48 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA LEU 28 18.32 +/- 0.82 0.001% * 0.0647% (0.19 1.0 0.02 0.02) = 0.000% HN MET 102 - HA LEU 28 26.60 +/- 5.16 0.000% * 0.2850% (0.83 1.0 0.02 0.02) = 0.000% HN SER 103 - HA LEU 28 28.67 +/- 5.43 0.000% * 0.1997% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1617 (8.29, 2.09, 40.57 ppm): 5 chemical-shift based assignments, quality = 0.126, support = 7.43, residual support = 216.4: O HN LEU 28 - HB2 LEU 28 2.61 +/- 0.35 99.996% * 98.2445% (0.13 10.0 7.43 216.38) = 100.000% kept HN VAL 39 - HB2 LEU 28 15.90 +/- 0.48 0.003% * 0.1260% (0.16 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB2 LEU 28 20.66 +/- 0.98 0.001% * 0.5318% (0.68 1.0 0.02 0.02) = 0.000% HN MET 102 - HB2 LEU 28 26.64 +/- 5.67 0.000% * 0.5099% (0.65 1.0 0.02 0.02) = 0.000% HN SER 103 - HB2 LEU 28 28.77 +/- 5.91 0.000% * 0.5878% (0.75 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1618 (9.35, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.73, residual support = 113.0: HN ASN 29 - HB2 LEU 28 2.71 +/- 0.20 100.000% *100.0000% (0.80 8.73 112.97) = 100.000% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1619 (9.35, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.826, support = 8.84, residual support = 113.0: O HN ASN 29 - HA LEU 28 3.61 +/- 0.02 100.000% *100.0000% (0.83 10.0 8.84 112.97) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1620 (8.30, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.279, support = 7.43, residual support = 216.4: O HN LEU 28 - HB3 LEU 28 2.48 +/- 0.40 99.995% * 99.1665% (0.28 10.0 7.43 216.38) = 100.000% kept HN VAL 39 - HB3 LEU 28 16.19 +/- 0.57 0.003% * 0.1195% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB3 LEU 28 19.64 +/- 1.15 0.001% * 0.1646% (0.46 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 LEU 28 18.23 +/- 1.11 0.001% * 0.0647% (0.18 1.0 0.02 0.02) = 0.000% HN MET 102 - HB3 LEU 28 27.29 +/- 5.51 0.000% * 0.2850% (0.80 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 LEU 28 29.41 +/- 5.76 0.000% * 0.1997% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1621 (9.35, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 9.85, residual support = 113.0: HN ASN 29 - HB3 LEU 28 3.83 +/- 0.23 100.000% *100.0000% (0.80 9.85 112.97) = 100.000% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1622 (9.34, 1.37, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 8.79, residual support = 113.0: HN ASN 29 - HG LEU 28 4.41 +/- 0.88 99.719% * 99.9339% (0.80 8.79 112.97) = 100.000% kept HN ASN 29 - HG3 ARG+ 47 13.13 +/- 1.26 0.281% * 0.0661% (0.23 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.11 A, kept. Peak 1623 (8.31, 1.37, 27.31 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 7.7, residual support = 216.4: HN LEU 28 - HG LEU 28 4.12 +/- 0.61 96.761% * 98.5685% (0.84 7.70 216.38) = 99.999% kept HN ASP- 83 - HG3 ARG+ 47 8.09 +/- 0.89 2.790% * 0.0198% (0.06 0.02 1.75) = 0.001% HN VAL 39 - HG LEU 28 15.26 +/- 1.03 0.052% * 0.2749% (0.90 0.02 0.02) = 0.000% HN LEU 28 - HG3 ARG+ 47 13.97 +/- 1.20 0.085% * 0.0745% (0.24 0.02 0.02) = 0.000% HN GLN 56 - HG3 ARG+ 47 14.10 +/- 1.57 0.089% * 0.0612% (0.20 0.02 0.02) = 0.000% HN GLN 56 - HG LEU 28 17.31 +/- 1.52 0.025% * 0.2106% (0.69 0.02 0.02) = 0.000% HN ASP- 83 - HG LEU 28 14.61 +/- 1.29 0.071% * 0.0683% (0.22 0.02 0.02) = 0.000% HN VAL 39 - HG3 ARG+ 47 14.89 +/- 0.76 0.054% * 0.0800% (0.26 0.02 0.02) = 0.000% HN ASP- 55 - HG LEU 28 18.77 +/- 1.72 0.015% * 0.0473% (0.15 0.02 0.02) = 0.000% HN ASP- 55 - HG3 ARG+ 47 15.78 +/- 1.57 0.044% * 0.0138% (0.04 0.02 0.02) = 0.000% HN MET 102 - HG LEU 28 26.89 +/- 5.13 0.002% * 0.2455% (0.80 0.02 0.02) = 0.000% HN GLU- 101 - HG LEU 28 25.03 +/- 5.50 0.004% * 0.0683% (0.22 0.02 0.02) = 0.000% HN MET 102 - HG3 ARG+ 47 27.71 +/- 4.53 0.002% * 0.0714% (0.23 0.02 0.02) = 0.000% HN SER 103 - HG LEU 28 29.04 +/- 5.33 0.001% * 0.0683% (0.22 0.02 0.02) = 0.000% HN GLU- 101 - HG3 ARG+ 47 25.80 +/- 4.01 0.003% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 103 - HG3 ARG+ 47 29.86 +/- 4.60 0.001% * 0.0198% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - HG LEU 28 51.03 +/-10.44 0.000% * 0.0683% (0.22 0.02 0.02) = 0.000% HN ASP- 112 - HG3 ARG+ 47 51.23 +/-11.65 0.000% * 0.0198% (0.06 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.05 A, kept. Peak 1624 (4.48, 0.51, 25.37 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 2.96, residual support = 18.5: T HA THR 62 - QD1 LEU 28 4.17 +/- 1.31 93.238% * 99.5477% (0.90 10.00 2.96 18.47) = 99.995% kept HA ASP- 44 - QD1 LEU 28 8.46 +/- 1.45 3.590% * 0.0848% (0.76 1.00 0.02 0.02) = 0.003% HA ASP- 93 - QD1 LEU 28 14.13 +/- 5.83 2.199% * 0.0309% (0.28 1.00 0.02 0.02) = 0.001% HA MET 96 - QD1 LEU 28 16.10 +/- 6.44 0.581% * 0.0417% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QD1 LEU 28 16.21 +/- 3.27 0.120% * 0.0848% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 13 - QD1 LEU 28 16.32 +/- 1.18 0.065% * 0.1108% (1.00 1.00 0.02 0.02) = 0.000% HB THR 11 - QD1 LEU 28 14.02 +/- 1.44 0.151% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% HA THR 14 - QD1 LEU 28 17.48 +/- 1.22 0.040% * 0.0628% (0.57 1.00 0.02 0.02) = 0.000% HA MET 102 - QD1 LEU 28 23.32 +/- 4.90 0.016% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 7 structures by 0.76 A, kept. Peak 1625 (4.66, 0.51, 25.37 ppm): 7 chemical-shift based assignments, quality = 0.902, support = 5.15, residual support = 27.6: HA LEU 61 - QD1 LEU 28 3.12 +/- 1.97 86.995% * 71.7026% (0.92 5.14 27.00) = 96.315% kept HA SER 27 - QD1 LEU 28 5.80 +/- 0.43 8.655% * 27.4452% (0.34 5.32 42.27) = 3.668% kept HA SER 67 - QD1 LEU 28 6.67 +/- 0.81 3.177% * 0.2790% (0.92 0.02 0.02) = 0.014% HA ARG+ 47 - QD1 LEU 28 7.02 +/- 1.33 1.140% * 0.2195% (0.73 0.02 0.02) = 0.004% HA PRO 17 - QD1 LEU 28 15.18 +/- 1.21 0.018% * 0.1031% (0.34 0.02 0.02) = 0.000% HA MET 18 - QD1 LEU 28 16.43 +/- 1.06 0.009% * 0.1833% (0.61 0.02 0.02) = 0.000% HA ASP- 15 - QD1 LEU 28 18.93 +/- 1.59 0.005% * 0.0673% (0.22 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.06 A, kept. Peak 1626 (3.83, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 9.15, residual support = 165.4: T HA1 GLY 64 - QD1 LEU 28 3.48 +/- 0.49 99.071% * 99.6651% (0.95 10.00 9.15 165.39) = 99.999% kept HA LEU 31 - QD1 LEU 28 7.90 +/- 0.54 0.905% * 0.0724% (0.69 1.00 0.02 19.74) = 0.001% QB SER 113 - QD1 LEU 28 40.65 +/- 8.60 0.009% * 0.1017% (0.97 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 28 17.42 +/- 1.55 0.012% * 0.0765% (0.73 1.00 0.02 0.02) = 0.000% QB SER 103 - QD1 LEU 28 22.47 +/- 4.01 0.003% * 0.0844% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.09 A, kept. Peak 1627 (7.27, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.66, residual support = 11.0: HN ASP- 63 - QD1 LEU 28 2.60 +/- 1.09 98.759% * 98.7854% (0.98 4.66 11.03) = 99.996% kept QE PHE 91 - QD1 LEU 28 11.96 +/- 4.24 0.882% * 0.4289% (0.99 0.02 0.02) = 0.004% HN MET 46 - QD1 LEU 28 8.75 +/- 1.37 0.283% * 0.0963% (0.22 0.02 0.02) = 0.000% HE1 HIS 80 - QD1 LEU 28 12.75 +/- 1.87 0.068% * 0.2800% (0.65 0.02 0.02) = 0.000% QD PHE 16 - QD1 LEU 28 16.91 +/- 1.02 0.008% * 0.4094% (0.95 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 1 structures by 0.12 A, kept. Peak 1628 (8.16, 0.51, 25.37 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 6.47, residual support = 165.4: HN GLY 64 - QD1 LEU 28 2.27 +/- 0.56 99.062% * 95.3033% (0.38 6.47 165.39) = 99.997% kept HN LEU 31 - QD1 LEU 28 6.12 +/- 0.55 0.905% * 0.2676% (0.34 0.02 19.74) = 0.003% HN MET 96 - QD1 LEU 28 15.26 +/- 6.72 0.019% * 0.5389% (0.69 0.02 0.02) = 0.000% HN GLY 86 - QD1 LEU 28 13.97 +/- 1.56 0.006% * 0.2945% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - QD1 LEU 28 18.28 +/- 5.00 0.002% * 0.5996% (0.76 0.02 0.02) = 0.000% HN GLY 87 - QD1 LEU 28 14.88 +/- 1.51 0.003% * 0.3226% (0.41 0.02 0.02) = 0.000% HN SER 113 - QD1 LEU 28 44.02 +/- 9.09 0.001% * 0.6553% (0.84 0.02 0.02) = 0.000% HN TYR 100 - QD1 LEU 28 19.56 +/- 5.03 0.002% * 0.1374% (0.18 0.02 0.02) = 0.000% HN GLY 108 - QD1 LEU 28 34.21 +/- 6.72 0.000% * 0.5996% (0.76 0.02 0.02) = 0.000% HN TYR 107 - QD1 LEU 28 32.69 +/- 6.08 0.000% * 0.7422% (0.95 0.02 0.02) = 0.000% HN ALA 116 - QD1 LEU 28 51.20 +/- 9.99 0.000% * 0.5389% (0.69 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1629 (8.29, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 7.5, residual support = 216.4: HN LEU 28 - QD1 LEU 28 3.98 +/- 0.33 99.880% * 95.4505% (0.15 7.50 216.38) = 99.999% kept HN ASP- 55 - QD1 LEU 28 15.87 +/- 1.57 0.032% * 1.3783% (0.84 0.02 0.02) = 0.000% HN VAL 39 - QD1 LEU 28 13.76 +/- 1.08 0.079% * 0.3266% (0.20 0.02 0.02) = 0.000% HN MET 102 - QD1 LEU 28 22.56 +/- 4.41 0.005% * 1.3214% (0.80 0.02 0.02) = 0.000% HN SER 103 - QD1 LEU 28 24.37 +/- 4.66 0.004% * 1.5233% (0.92 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1630 (8.82, 0.51, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.88, residual support = 18.5: HN THR 62 - QD1 LEU 28 3.08 +/- 1.49 99.796% * 99.7858% (0.90 5.88 18.47) = 100.000% kept HN ARG+ 78 - QD1 LEU 28 12.22 +/- 1.51 0.204% * 0.2142% (0.57 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 1 structures by 0.19 A, kept. Peak 1631 (9.34, 0.51, 25.37 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.84, residual support = 113.0: HN ASN 29 - QD1 LEU 28 4.06 +/- 0.64 100.000% *100.0000% (0.80 8.84 112.97) = 100.000% kept Distance limit 4.35 A violated in 0 structures by 0.09 A, kept. Peak 1632 (4.66, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 3.15, residual support = 27.2: T HA LEU 61 - QD2 LEU 28 3.88 +/- 2.42 70.379% * 94.9761% (1.00 10.00 3.13 27.00) = 98.799% kept HA SER 27 - QD2 LEU 28 5.38 +/- 0.98 17.777% * 4.4206% (0.18 1.00 5.32 42.27) = 1.162% kept HA SER 67 - QD2 LEU 28 6.18 +/- 1.26 5.443% * 0.3872% (1.00 1.00 0.08 0.02) = 0.031% HA ARG+ 47 - QD2 LEU 28 6.57 +/- 1.74 6.294% * 0.0877% (0.92 1.00 0.02 0.02) = 0.008% HA PRO 17 - QD2 LEU 28 13.62 +/- 1.63 0.063% * 0.0538% (0.57 1.00 0.02 0.02) = 0.000% HA MET 18 - QD2 LEU 28 14.68 +/- 1.43 0.032% * 0.0356% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 28 17.68 +/- 1.91 0.012% * 0.0390% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.02 A, kept. Peak 1633 (8.16, 0.80, 24.07 ppm): 11 chemical-shift based assignments, quality = 0.368, support = 4.76, residual support = 132.5: HN GLY 64 - QD2 LEU 28 3.97 +/- 1.08 65.259% * 61.9944% (0.38 5.22 165.39) = 77.414% kept HN LEU 31 - QD2 LEU 28 4.77 +/- 0.63 34.272% * 34.4347% (0.34 3.19 19.74) = 22.582% kept HN MET 96 - QD2 LEU 28 15.16 +/- 6.07 0.320% * 0.4345% (0.69 0.02 0.02) = 0.003% HN GLY 86 - QD2 LEU 28 13.36 +/- 1.71 0.070% * 0.2374% (0.38 0.02 0.02) = 0.000% HN GLY 87 - QD2 LEU 28 14.39 +/- 1.78 0.040% * 0.2601% (0.41 0.02 0.02) = 0.000% HN LYS+ 99 - QD2 LEU 28 17.83 +/- 4.45 0.017% * 0.4834% (0.76 0.02 0.02) = 0.000% HN GLY 108 - QD2 LEU 28 33.65 +/- 6.39 0.004% * 0.4834% (0.76 0.02 0.02) = 0.000% HN SER 113 - QD2 LEU 28 43.65 +/- 8.47 0.003% * 0.5284% (0.84 0.02 0.02) = 0.000% HN TYR 107 - QD2 LEU 28 32.12 +/- 5.77 0.003% * 0.5984% (0.95 0.02 0.02) = 0.000% HN TYR 100 - QD2 LEU 28 19.03 +/- 4.42 0.012% * 0.1108% (0.18 0.02 0.02) = 0.000% HN ALA 116 - QD2 LEU 28 50.96 +/- 9.27 0.001% * 0.4345% (0.69 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.04 A, kept. Peak 1634 (8.29, 0.80, 24.07 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 7.5, residual support = 216.4: HN LEU 28 - QD2 LEU 28 3.73 +/- 0.74 99.822% * 95.4505% (0.15 7.50 216.38) = 99.999% kept HN VAL 39 - QD2 LEU 28 12.22 +/- 0.95 0.139% * 0.3266% (0.20 0.02 0.02) = 0.000% HN ASP- 55 - QD2 LEU 28 15.50 +/- 1.55 0.032% * 1.3783% (0.84 0.02 0.02) = 0.000% HN MET 102 - QD2 LEU 28 22.05 +/- 3.86 0.005% * 1.3214% (0.80 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 28 23.81 +/- 4.01 0.003% * 1.5233% (0.92 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.05 A, kept. Peak 1635 (8.72, 0.80, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 2.31, residual support = 7.62: HN LYS+ 32 - QD2 LEU 28 4.30 +/- 0.90 99.605% * 98.8923% (0.65 2.31 7.62) = 99.996% kept HN LYS+ 20 - QD2 LEU 28 11.74 +/- 1.36 0.395% * 1.1077% (0.84 0.02 0.02) = 0.004% Distance limit 4.11 A violated in 5 structures by 0.46 A, kept. Peak 1636 (9.34, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.84, residual support = 113.0: HN ASN 29 - QD2 LEU 28 3.83 +/- 0.80 100.000% *100.0000% (0.80 8.84 112.97) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.06 A, kept. Peak 1637 (7.06, 2.61, 37.98 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 3.47, residual support = 91.0: O HD22 ASN 29 - QB ASN 29 2.76 +/- 0.57 99.967% * 99.8509% (0.79 10.0 3.47 91.04) = 100.000% kept QD TYR 100 - QB ASN 29 17.78 +/- 6.30 0.033% * 0.1193% (0.95 1.0 0.02 0.02) = 0.000% QD TYR 107 - QB ASN 29 30.22 +/- 5.54 0.000% * 0.0298% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1638 (7.50, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.917, support = 3.87, residual support = 91.0: O HD21 ASN 29 - QB ASN 29 2.79 +/- 0.54 100.000% *100.0000% (0.92 10.0 3.87 91.04) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1639 (8.07, 2.61, 37.98 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 5.39, residual support = 39.9: HN ASP- 30 - QB ASN 29 3.34 +/- 0.31 99.331% * 98.7856% (0.94 5.39 39.91) = 99.998% kept HN LEU 35 - QB ASN 29 8.22 +/- 0.15 0.489% * 0.2687% (0.69 0.02 0.02) = 0.001% HN PHE 91 - QB ASN 29 15.97 +/- 3.75 0.032% * 0.2963% (0.76 0.02 0.02) = 0.000% HN LEU 71 - QB ASN 29 11.56 +/- 0.92 0.074% * 0.0923% (0.24 0.02 0.02) = 0.000% HN LYS+ 92 - QB ASN 29 16.01 +/- 5.16 0.073% * 0.0648% (0.17 0.02 0.02) = 0.000% HN ASP- 54 - QB ASN 29 21.93 +/- 0.82 0.001% * 0.2828% (0.73 0.02 0.02) = 0.000% HN VAL 114 - QB ASN 29 47.86 +/- 8.85 0.000% * 0.2095% (0.54 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1640 (9.34, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.761, support = 6.99, residual support = 91.0: O HN ASN 29 - QB ASN 29 2.45 +/- 0.22 100.000% *100.0000% (0.76 10.0 6.99 91.04) = 100.000% kept Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1641 (7.38, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.779, support = 0.02, residual support = 0.02: HN LYS+ 66 - HA ASN 29 7.68 +/- 0.79 98.211% * 65.4765% (0.78 0.02 0.02) = 99.399% kept HN LYS+ 66 - HA ASP- 75 16.00 +/- 0.70 1.523% * 23.6254% (0.28 0.02 0.02) = 0.556% kept HN LYS+ 66 - HA ASP- 55 21.50 +/- 1.08 0.266% * 10.8981% (0.13 0.02 0.02) = 0.045% Distance limit 3.59 A violated in 20 structures by 4.06 A, eliminated. Peak unassigned. Peak 1642 (9.35, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 6.72, residual support = 91.0: O HN ASN 29 - HA ASN 29 2.80 +/- 0.03 99.997% * 99.9473% (0.76 10.0 6.72 91.04) = 100.000% kept HN ASN 29 - HA ASP- 75 16.89 +/- 0.95 0.002% * 0.0361% (0.27 1.0 0.02 0.02) = 0.000% HN ASN 29 - HA ASP- 55 22.66 +/- 0.89 0.000% * 0.0166% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.69, 4.34, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.71, support = 0.02, residual support = 0.02: HN SER 67 - HA ASN 29 10.53 +/- 0.60 48.689% * 32.9929% (0.77 0.02 0.02) = 61.661% kept HN ALA 81 - HA ASN 29 12.26 +/- 1.34 22.366% * 32.4836% (0.76 0.02 0.02) = 27.888% kept HN SER 67 - HA ASP- 75 13.53 +/- 0.52 11.010% * 11.9046% (0.28 0.02 0.02) = 5.031% kept HN ALA 81 - HA ASP- 75 14.57 +/- 0.43 6.991% * 11.7208% (0.27 0.02 0.02) = 3.145% kept HN ALA 81 - HA ASP- 55 14.18 +/- 1.66 10.142% * 5.4067% (0.13 0.02 0.02) = 2.105% kept HN SER 67 - HA ASP- 55 21.16 +/- 1.29 0.802% * 5.4914% (0.13 0.02 0.02) = 0.169% Distance limit 3.04 A violated in 20 structures by 6.28 A, eliminated. Peak unassigned. Peak 1644 (3.87, 4.34, 56.43 ppm): 36 chemical-shift based assignments, quality = 0.115, support = 5.69, residual support = 109.7: T HA1 GLY 64 - HA ASN 29 4.67 +/- 1.05 65.399% * 75.0873% (0.11 10.00 5.83 112.60) = 97.439% kept HA LYS+ 33 - HA ASN 29 5.90 +/- 0.26 20.184% * 3.6584% (0.22 1.00 0.47 0.53) = 1.465% kept T QB SER 95 - HA ASN 29 14.22 +/- 8.49 9.543% * 5.4991% (0.78 10.00 0.02 0.02) = 1.041% kept T HB3 SER 67 - HA ASN 29 11.64 +/- 1.01 0.322% * 4.9758% (0.70 10.00 0.02 0.02) = 0.032% HA LEU 68 - HA ASP- 75 8.89 +/- 0.52 2.165% * 0.1603% (0.23 1.00 0.02 0.02) = 0.007% HB3 SER 45 - HA ASN 29 10.77 +/- 0.98 0.581% * 0.4443% (0.63 1.00 0.02 0.02) = 0.005% HA LEU 68 - HA ASN 29 10.53 +/- 1.19 0.558% * 0.4443% (0.63 1.00 0.02 0.02) = 0.005% HB THR 41 - HA ASN 29 14.29 +/- 0.68 0.116% * 0.5499% (0.78 1.00 0.02 0.02) = 0.001% HA VAL 39 - HA ASN 29 14.79 +/- 0.50 0.080% * 0.5548% (0.78 1.00 0.02 0.02) = 0.001% HB3 SER 67 - HA ASP- 75 12.69 +/- 0.96 0.229% * 0.1795% (0.25 1.00 0.02 0.02) = 0.001% T QB SER 95 - HA ASP- 55 22.99 +/- 5.02 0.038% * 0.9153% (0.13 10.00 0.02 0.02) = 0.001% T HA VAL 39 - HA ASP- 75 19.89 +/- 1.12 0.016% * 2.0019% (0.28 10.00 0.02 0.02) = 0.001% T QB SER 95 - HA ASP- 75 22.63 +/- 5.48 0.016% * 1.9842% (0.28 10.00 0.02 0.02) = 0.001% HA VAL 38 - HA ASN 29 14.84 +/- 0.26 0.081% * 0.1235% (0.17 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASP- 55 15.57 +/- 3.70 0.260% * 0.0285% (0.04 1.00 0.02 0.02) = 0.000% T HA VAL 39 - HA ASP- 55 22.96 +/- 1.86 0.006% * 0.9235% (0.13 10.00 0.02 0.02) = 0.000% T HA1 GLY 64 - HA ASP- 75 18.65 +/- 1.26 0.021% * 0.2709% (0.04 10.00 0.02 0.02) = 0.000% QB SER 103 - HA ASP- 55 33.43 +/- 9.69 0.178% * 0.0230% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA ASP- 55 16.92 +/- 1.22 0.041% * 0.0739% (0.10 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASP- 75 16.88 +/- 1.36 0.038% * 0.0618% (0.09 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASN 29 20.23 +/- 1.44 0.011% * 0.1712% (0.24 1.00 0.02 0.02) = 0.000% HB THR 41 - HA ASP- 75 23.17 +/- 1.34 0.006% * 0.1984% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA ASP- 75 18.77 +/- 1.03 0.019% * 0.0557% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 75 18.76 +/- 1.19 0.023% * 0.0446% (0.06 1.00 0.02 0.02) = 0.000% QB SER 103 - HA ASP- 75 31.04 +/- 9.07 0.018% * 0.0499% (0.07 1.00 0.02 0.02) = 0.000% T HA1 GLY 64 - HA ASP- 55 22.72 +/- 1.30 0.006% * 0.1250% (0.02 10.00 0.02 0.02) = 0.000% HB3 SER 67 - HA ASP- 55 22.01 +/- 0.97 0.009% * 0.0828% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASP- 55 47.80 +/-15.02 0.008% * 0.0874% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA ASP- 75 24.49 +/- 0.46 0.004% * 0.1603% (0.23 1.00 0.02 0.02) = 0.000% QB SER 103 - HA ASN 29 24.77 +/- 4.81 0.004% * 0.1383% (0.20 1.00 0.02 0.02) = 0.000% HB THR 41 - HA ASP- 55 25.19 +/- 2.60 0.004% * 0.0915% (0.13 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA ASP- 55 23.88 +/- 1.52 0.005% * 0.0739% (0.10 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASP- 75 45.66 +/-12.90 0.001% * 0.1894% (0.27 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASN 29 40.23 +/- 7.35 0.000% * 0.5248% (0.74 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA ASP- 55 24.20 +/- 1.45 0.004% * 0.0257% (0.04 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 55 24.80 +/- 1.74 0.004% * 0.0206% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 3 structures by 0.30 A, kept. Peak 1645 (8.07, 2.49, 40.25 ppm): 14 chemical-shift based assignments, quality = 0.457, support = 4.06, residual support = 47.1: O HN ASP- 30 - HB3 ASP- 30 2.85 +/- 0.59 98.913% * 99.2248% (0.46 10.0 4.06 47.09) = 99.999% kept HN LEU 35 - HB3 ASP- 30 7.81 +/- 0.62 0.609% * 0.0603% (0.28 1.0 0.02 0.59) = 0.000% HN ASP- 30 - HB3 ASP- 63 9.68 +/- 1.01 0.116% * 0.1124% (0.52 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 63 8.19 +/- 0.95 0.319% * 0.0384% (0.18 1.0 0.02 7.43) = 0.000% HN LEU 71 - HB3 ASP- 30 12.12 +/- 0.94 0.024% * 0.0339% (0.16 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 63 15.00 +/- 1.26 0.009% * 0.0683% (0.31 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 63 19.64 +/- 5.37 0.005% * 0.0774% (0.36 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 63 19.19 +/- 1.37 0.003% * 0.0977% (0.45 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 30 21.76 +/- 2.73 0.001% * 0.0683% (0.31 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 30 24.84 +/- 0.87 0.000% * 0.0863% (0.40 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 63 57.28 +/-11.53 0.000% * 0.0505% (0.23 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 30 34.73 +/- 7.13 0.000% * 0.0174% (0.08 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 63 38.55 +/- 6.51 0.000% * 0.0197% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 30 54.22 +/-10.03 0.000% * 0.0446% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1646 (8.18, 2.49, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.435, support = 5.14, residual support = 23.1: HN GLY 64 - HB3 ASP- 63 3.14 +/- 0.75 55.172% * 49.4776% (0.47 4.86 21.53) = 56.206% kept HN LEU 31 - HB3 ASP- 30 3.37 +/- 0.52 44.593% * 47.6964% (0.40 5.49 25.14) = 43.793% kept HN GLY 64 - HB3 ASP- 30 9.53 +/- 1.19 0.090% * 0.1797% (0.41 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 63 10.31 +/- 0.93 0.052% * 0.1968% (0.45 0.02 0.02) = 0.000% HN MET 96 - HB3 ASP- 63 19.93 +/- 9.59 0.031% * 0.2264% (0.52 0.02 0.02) = 0.000% HN MET 96 - HB3 ASP- 30 19.59 +/- 7.92 0.035% * 0.1999% (0.46 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 30 21.07 +/- 7.23 0.020% * 0.1964% (0.45 0.02 0.02) = 0.000% HN GLY 86 - HB3 ASP- 30 19.17 +/- 1.46 0.002% * 0.1797% (0.41 0.02 0.02) = 0.000% HN GLY 86 - HB3 ASP- 63 19.31 +/- 1.53 0.001% * 0.2035% (0.47 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 63 23.67 +/- 7.32 0.001% * 0.2224% (0.51 0.02 0.02) = 0.000% HN GLY 87 - HB3 ASP- 63 20.13 +/- 1.62 0.001% * 0.2095% (0.48 0.02 0.02) = 0.000% HN GLY 87 - HB3 ASP- 30 20.88 +/- 1.25 0.001% * 0.1850% (0.42 0.02 0.02) = 0.000% HN GLY 108 - HB3 ASP- 30 38.90 +/- 8.00 0.000% * 0.1964% (0.45 0.02 0.02) = 0.000% HN TYR 107 - HB3 ASP- 30 37.13 +/- 7.63 0.000% * 0.0898% (0.21 0.02 0.02) = 0.000% HN GLY 108 - HB3 ASP- 63 42.87 +/- 7.58 0.000% * 0.2224% (0.51 0.02 0.02) = 0.000% HN TYR 107 - HB3 ASP- 63 41.02 +/- 7.03 0.000% * 0.1017% (0.23 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 63 54.41 +/-10.88 0.000% * 0.0700% (0.16 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 30 51.18 +/- 9.77 0.000% * 0.0618% (0.14 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 63 62.93 +/-12.11 0.000% * 0.0449% (0.10 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 30 60.07 +/-10.64 0.000% * 0.0397% (0.09 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1647 (8.07, 4.39, 57.40 ppm): 14 chemical-shift based assignments, quality = 0.87, support = 4.23, residual support = 48.9: O HN ASP- 30 - HA ASP- 30 2.83 +/- 0.02 76.684% * 79.5387% (0.92 10.0 3.99 47.09) = 93.080% kept O HN LEU 71 - HA ASP- 70 3.47 +/- 0.04 22.681% * 19.9905% (0.23 10.0 7.45 72.89) = 6.919% kept HN LEU 35 - HA ASP- 30 6.35 +/- 0.25 0.616% * 0.0483% (0.56 1.0 0.02 0.59) = 0.000% HN ASP- 30 - HA ASP- 70 13.69 +/- 0.75 0.006% * 0.0585% (0.67 1.0 0.02 0.02) = 0.000% HN LEU 71 - HA ASP- 30 13.51 +/- 0.67 0.007% * 0.0272% (0.31 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 70 17.00 +/- 1.73 0.002% * 0.0508% (0.59 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 30 19.94 +/- 2.80 0.001% * 0.0548% (0.63 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 70 18.40 +/- 0.68 0.001% * 0.0355% (0.41 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 30 25.16 +/- 0.60 0.000% * 0.0691% (0.80 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 70 26.78 +/- 3.81 0.000% * 0.0403% (0.46 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 70 41.19 +/- 9.11 0.000% * 0.0103% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 70 60.33 +/-12.45 0.000% * 0.0263% (0.30 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 30 33.88 +/- 6.83 0.000% * 0.0140% (0.16 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 30 53.37 +/- 9.73 0.000% * 0.0357% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1648 (8.23, 4.39, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.169, support = 5.42, residual support = 62.4: O HN ASP- 70 - HA ASP- 70 2.82 +/- 0.02 99.980% * 96.8060% (0.17 10.0 5.42 62.42) = 100.000% kept HN ASP- 93 - HA ASP- 30 19.42 +/- 5.96 0.005% * 0.3835% (0.67 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 70 14.79 +/- 0.97 0.005% * 0.3243% (0.56 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 30 13.84 +/- 0.65 0.008% * 0.1317% (0.23 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 70 52.42 +/-12.17 0.001% * 0.3848% (0.67 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 30 21.96 +/- 0.64 0.000% * 0.4411% (0.77 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 30 20.67 +/- 1.83 0.001% * 0.2368% (0.41 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA ASP- 70 26.88 +/- 6.02 0.000% * 0.2819% (0.49 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 27.68 +/- 2.68 0.000% * 0.1741% (0.30 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 30 45.80 +/- 9.12 0.000% * 0.5234% (0.91 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 63.57 +/-12.17 0.000% * 0.1324% (0.23 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 30 56.68 +/- 9.83 0.000% * 0.1801% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1649 (8.07, 2.91, 40.25 ppm): 28 chemical-shift based assignments, quality = 0.693, support = 4.74, residual support = 48.2: O HN ASP- 30 - HB2 ASP- 30 2.64 +/- 0.47 77.003% * 86.2585% (0.71 10.0 4.58 47.09) = 95.883% kept HN LEU 71 - HB2 ASP- 70 3.35 +/- 0.23 22.450% * 12.7030% (0.24 1.0 8.62 72.89) = 4.117% kept HN LEU 35 - HB2 ASP- 30 7.66 +/- 0.48 0.208% * 0.0524% (0.43 1.0 0.02 0.59) = 0.000% HN ASP- 30 - HB2 ASP- 63 8.82 +/- 1.01 0.092% * 0.0863% (0.71 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB2 ASP- 63 8.10 +/- 1.47 0.202% * 0.0295% (0.24 1.0 0.02 7.43) = 0.000% HN ASP- 30 - HB2 ASP- 70 11.32 +/- 0.84 0.016% * 0.0863% (0.71 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB2 ASP- 30 11.50 +/- 0.85 0.012% * 0.0295% (0.24 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 63 14.45 +/- 0.91 0.004% * 0.0524% (0.43 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 63 19.66 +/- 5.30 0.002% * 0.0594% (0.49 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 70 16.78 +/- 0.86 0.001% * 0.0524% (0.43 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 70 18.61 +/- 1.55 0.001% * 0.0750% (0.62 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 PHE 16 20.10 +/- 5.80 0.004% * 0.0141% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 63 19.81 +/- 1.61 0.001% * 0.0750% (0.62 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 30 21.74 +/- 2.62 0.000% * 0.0594% (0.49 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 PHE 16 16.53 +/- 1.00 0.002% * 0.0125% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 16 21.02 +/- 3.71 0.001% * 0.0179% (0.15 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 70 25.40 +/- 3.89 0.000% * 0.0594% (0.49 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 30 24.20 +/- 0.87 0.000% * 0.0750% (0.62 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 PHE 16 23.35 +/- 0.93 0.000% * 0.0206% (0.17 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 63 56.76 +/-11.35 0.000% * 0.0388% (0.32 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB3 PHE 16 25.16 +/- 1.50 0.000% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 70 59.17 +/-11.82 0.000% * 0.0388% (0.32 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 70 39.96 +/- 8.36 0.000% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 PHE 16 37.68 +/-13.58 0.000% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 30 34.82 +/- 7.05 0.000% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 63 38.08 +/- 6.40 0.000% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 30 54.30 +/-10.07 0.000% * 0.0388% (0.32 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 16 56.13 +/-16.13 0.000% * 0.0092% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1650 (8.23, 2.91, 40.25 ppm): 24 chemical-shift based assignments, quality = 0.178, support = 6.42, residual support = 62.4: O HN ASP- 70 - HB2 ASP- 70 2.56 +/- 0.38 99.879% * 95.6352% (0.18 10.0 6.42 62.42) = 100.000% kept HN ASP- 70 - HB2 ASP- 63 9.20 +/- 1.39 0.080% * 0.0956% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 30 11.52 +/- 0.91 0.019% * 0.0956% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 63 19.83 +/- 7.98 0.005% * 0.2785% (0.52 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 70 16.10 +/- 0.97 0.002% * 0.3204% (0.60 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 63 16.91 +/- 1.57 0.002% * 0.3204% (0.60 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 30 21.17 +/- 5.75 0.001% * 0.2785% (0.52 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HB3 PHE 16 21.42 +/- 6.62 0.005% * 0.0664% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 63 20.68 +/- 3.81 0.001% * 0.1720% (0.32 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 30 21.06 +/- 0.71 0.000% * 0.3204% (0.60 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB3 PHE 16 19.47 +/- 5.18 0.003% * 0.0410% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB3 PHE 16 19.55 +/- 2.67 0.001% * 0.0763% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 70 25.33 +/- 6.36 0.000% * 0.2785% (0.52 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 30 22.52 +/- 1.67 0.000% * 0.1720% (0.32 1.0 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 70 51.36 +/-11.32 0.000% * 0.3801% (0.71 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 70 26.36 +/- 2.66 0.000% * 0.1720% (0.32 1.0 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 63 49.44 +/- 9.69 0.000% * 0.3801% (0.71 1.0 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 30 46.64 +/- 9.52 0.000% * 0.3801% (0.71 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB3 PHE 16 26.84 +/- 1.40 0.000% * 0.0228% (0.04 1.0 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 16 48.80 +/-15.31 0.000% * 0.0906% (0.17 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 63 59.91 +/-11.36 0.000% * 0.1308% (0.24 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 70 62.44 +/-11.58 0.000% * 0.1308% (0.24 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 30 57.64 +/-10.10 0.000% * 0.1308% (0.24 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 PHE 16 59.03 +/-16.17 0.000% * 0.0312% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1651 (8.18, 3.82, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.848, support = 7.68, residual support = 230.7: O HN LEU 31 - HA LEU 31 2.77 +/- 0.04 99.954% * 99.2415% (0.85 10.0 7.68 230.69) = 100.000% kept HN GLY 64 - HA LEU 31 10.53 +/- 0.77 0.037% * 0.1026% (0.88 1.0 0.02 0.02) = 0.000% HN MET 96 - HA LEU 31 19.53 +/- 5.53 0.004% * 0.1142% (0.98 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA LEU 31 21.37 +/- 4.95 0.002% * 0.1121% (0.96 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA LEU 31 17.52 +/- 1.56 0.002% * 0.1026% (0.88 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 31 19.26 +/- 1.42 0.001% * 0.1056% (0.90 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 31 39.18 +/- 8.23 0.000% * 0.1121% (0.96 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 31 37.41 +/- 7.53 0.000% * 0.0513% (0.44 1.0 0.02 0.02) = 0.000% HN SER 113 - HA LEU 31 51.47 +/- 9.96 0.000% * 0.0353% (0.30 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 31 60.43 +/-10.85 0.000% * 0.0226% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1652 (8.74, 3.82, 58.69 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 8.75, residual support = 153.2: O HN LYS+ 32 - HA LEU 31 3.62 +/- 0.02 99.714% * 99.9055% (0.98 10.0 8.75 153.23) = 100.000% kept HN LYS+ 20 - HA LEU 31 9.79 +/- 0.73 0.286% * 0.0945% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1653 (8.18, 2.06, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.277, support = 8.02, residual support = 230.7: O HN LEU 31 - HB2 LEU 31 2.15 +/- 0.20 99.947% * 99.2415% (0.28 10.0 8.02 230.69) = 100.000% kept HN GLY 64 - HB2 LEU 31 8.14 +/- 0.86 0.050% * 0.1026% (0.29 1.0 0.02 0.02) = 0.000% HN MET 96 - HB2 LEU 31 19.23 +/- 6.16 0.001% * 0.1142% (0.32 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LEU 31 21.58 +/- 4.98 0.001% * 0.1121% (0.31 1.0 0.02 0.02) = 0.000% HN GLY 86 - HB2 LEU 31 17.37 +/- 1.64 0.001% * 0.1026% (0.29 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB2 LEU 31 18.95 +/- 1.49 0.000% * 0.1056% (0.30 1.0 0.02 0.02) = 0.000% HN GLY 108 - HB2 LEU 31 39.89 +/- 8.13 0.000% * 0.1121% (0.31 1.0 0.02 0.02) = 0.000% HN TYR 107 - HB2 LEU 31 38.10 +/- 7.40 0.000% * 0.0513% (0.14 1.0 0.02 0.02) = 0.000% HN SER 113 - HB2 LEU 31 52.09 +/-10.14 0.000% * 0.0353% (0.10 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB2 LEU 31 61.00 +/-11.09 0.000% * 0.0226% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.73, 2.06, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 9.31, residual support = 153.2: HN LYS+ 32 - HB2 LEU 31 3.00 +/- 0.42 99.916% * 99.7525% (0.27 9.31 153.23) = 100.000% kept HN LYS+ 20 - HB2 LEU 31 10.84 +/- 0.82 0.084% * 0.2475% (0.31 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.17, 1.29, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.168, support = 7.61, residual support = 230.7: O HN LEU 31 - HB3 LEU 31 2.91 +/- 0.32 99.869% * 98.8006% (0.17 10.0 7.61 230.69) = 100.000% kept HN GLY 64 - HB3 LEU 31 9.32 +/- 0.94 0.120% * 0.1063% (0.18 1.0 0.02 0.02) = 0.000% HN MET 96 - HB3 LEU 31 19.85 +/- 5.54 0.005% * 0.1629% (0.28 1.0 0.02 0.02) = 0.000% HN GLY 86 - HB3 LEU 31 17.96 +/- 2.13 0.003% * 0.1063% (0.18 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 LEU 31 21.96 +/- 4.84 0.001% * 0.1734% (0.30 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB3 LEU 31 19.57 +/- 1.99 0.002% * 0.1139% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 108 - HB3 LEU 31 40.10 +/- 8.44 0.000% * 0.1734% (0.30 1.0 0.02 0.02) = 0.000% HN TYR 107 - HB3 LEU 31 38.32 +/- 7.72 0.000% * 0.1504% (0.26 1.0 0.02 0.02) = 0.000% HN SER 113 - HB3 LEU 31 52.35 +/-10.28 0.000% * 0.1215% (0.21 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB3 LEU 31 61.31 +/-11.11 0.000% * 0.0914% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1656 (8.73, 1.29, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 9.76, residual support = 153.2: HN LYS+ 32 - HB3 LEU 31 3.82 +/- 0.57 99.470% * 99.7639% (0.27 9.76 153.23) = 99.999% kept HN LYS+ 20 - HB3 LEU 31 9.97 +/- 0.99 0.530% * 0.2361% (0.31 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.01 A, kept. Peak 1657 (8.18, 1.26, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 7.61, residual support = 230.7: HN LEU 31 - HG LEU 31 4.27 +/- 0.41 98.834% * 98.0298% (0.87 7.61 230.69) = 99.997% kept HN GLY 64 - HG LEU 31 9.33 +/- 1.01 1.068% * 0.2665% (0.90 0.02 0.02) = 0.003% HN MET 96 - HG LEU 31 19.65 +/- 5.33 0.038% * 0.2965% (1.00 0.02 0.02) = 0.000% HN GLY 86 - HG LEU 31 17.41 +/- 1.55 0.027% * 0.2665% (0.90 0.02 0.02) = 0.000% HN GLY 87 - HG LEU 31 18.94 +/- 1.58 0.016% * 0.2743% (0.92 0.02 0.02) = 0.000% HN LYS+ 99 - HG LEU 31 22.01 +/- 4.48 0.014% * 0.2913% (0.98 0.02 0.02) = 0.000% HN GLY 108 - HG LEU 31 40.25 +/- 8.83 0.001% * 0.2913% (0.98 0.02 0.02) = 0.000% HN TYR 107 - HG LEU 31 38.44 +/- 8.06 0.001% * 0.1332% (0.45 0.02 0.02) = 0.000% HN SER 113 - HG LEU 31 52.50 +/-10.60 0.000% * 0.0917% (0.31 0.02 0.02) = 0.000% HN ALA 116 - HG LEU 31 61.45 +/-11.42 0.000% * 0.0588% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.15 A, kept. Peak 1658 (8.73, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 8.65, residual support = 153.2: HN LYS+ 32 - HG LEU 31 4.14 +/- 0.83 98.476% * 99.7335% (0.83 8.65 153.23) = 99.996% kept HN LYS+ 20 - HG LEU 31 9.17 +/- 0.89 1.524% * 0.2665% (0.96 0.02 0.02) = 0.004% Distance limit 4.51 A violated in 0 structures by 0.09 A, kept. Peak 1659 (3.94, 0.66, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.563, support = 2.95, residual support = 19.5: HA LEU 28 - QD1 LEU 31 2.98 +/- 0.86 91.041% * 83.4820% (0.57 2.99 19.74) = 98.511% kept HD3 PRO 23 - QD1 LEU 31 6.40 +/- 0.94 8.418% * 13.5834% (0.38 0.73 0.52) = 1.482% kept HA GLU- 36 - QD1 LEU 31 8.35 +/- 0.75 0.456% * 0.9674% (0.98 0.02 0.02) = 0.006% QA GLY 86 - QD1 LEU 31 13.31 +/- 1.59 0.033% * 0.6780% (0.69 0.02 0.02) = 0.000% QA GLY 87 - QD1 LEU 31 14.26 +/- 1.15 0.016% * 0.9525% (0.97 0.02 0.02) = 0.000% HA2 GLY 76 - QD1 LEU 31 12.23 +/- 0.84 0.035% * 0.3367% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1660 (8.18, 0.66, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 8.24, residual support = 230.7: HN LEU 31 - QD1 LEU 31 3.47 +/- 0.47 98.097% * 98.1778% (0.87 8.24 230.69) = 99.995% kept HN GLY 64 - QD1 LEU 31 7.24 +/- 1.14 1.771% * 0.2465% (0.90 0.02 0.02) = 0.005% HN GLY 86 - QD1 LEU 31 13.45 +/- 1.36 0.050% * 0.2465% (0.90 0.02 0.02) = 0.000% HN MET 96 - QD1 LEU 31 15.62 +/- 4.51 0.038% * 0.2742% (1.00 0.02 0.02) = 0.000% HN GLY 87 - QD1 LEU 31 14.72 +/- 1.17 0.026% * 0.2537% (0.92 0.02 0.02) = 0.000% HN LYS+ 99 - QD1 LEU 31 17.65 +/- 3.67 0.015% * 0.2694% (0.98 0.02 0.02) = 0.000% HN GLY 108 - QD1 LEU 31 32.95 +/- 6.87 0.001% * 0.2694% (0.98 0.02 0.02) = 0.000% HN TYR 107 - QD1 LEU 31 31.46 +/- 6.22 0.001% * 0.1232% (0.45 0.02 0.02) = 0.000% HN SER 113 - QD1 LEU 31 43.12 +/- 8.38 0.000% * 0.0848% (0.31 0.02 0.02) = 0.000% HN ALA 116 - QD1 LEU 31 50.55 +/- 9.18 0.000% * 0.0544% (0.20 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1661 (8.74, 0.66, 26.34 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 10.4, residual support = 153.2: HN LYS+ 32 - QD1 LEU 31 2.68 +/- 0.98 98.121% * 99.8176% (1.00 10.35 153.23) = 99.996% kept HN LYS+ 20 - QD1 LEU 31 7.90 +/- 0.93 1.879% * 0.1824% (0.95 0.02 0.02) = 0.004% Distance limit 4.49 A violated in 0 structures by 0.01 A, kept. Peak 1662 (3.93, 0.33, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.489, support = 2.0, residual support = 9.8: HA LEU 28 - QD2 LEU 31 4.90 +/- 0.28 47.291% * 30.9795% (0.25 3.00 19.74) = 48.390% kept HD3 PRO 23 - QD2 LEU 31 5.09 +/- 0.86 44.329% * 32.6407% (0.73 1.09 0.52) = 47.791% kept HA GLU- 36 - QD2 LEU 31 7.77 +/- 0.30 2.758% * 26.0557% (0.73 0.87 0.02) = 2.374% kept HB3 SER 27 - QD2 LEU 31 6.95 +/- 0.31 5.184% * 8.3869% (0.28 0.73 0.02) = 1.436% kept HA2 GLY 76 - QD2 LEU 31 11.80 +/- 0.58 0.231% * 0.5689% (0.69 0.02 0.02) = 0.004% QA GLY 86 - QD2 LEU 31 13.56 +/- 1.66 0.134% * 0.7993% (0.97 0.02 0.02) = 0.004% QA GLY 87 - QD2 LEU 31 14.75 +/- 1.46 0.073% * 0.5689% (0.69 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.15 A, kept. Peak 1663 (6.50, 0.33, 23.43 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.914, residual support = 4.37: T QE TYR 22 - QD2 LEU 31 3.05 +/- 0.48 100.000% *100.0000% (0.99 10.00 0.91 4.37) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.05 A, kept. Peak 1664 (6.93, 0.33, 23.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 1.27, residual support = 4.37: QD TYR 22 - QD2 LEU 31 2.87 +/- 0.54 99.632% * 97.0367% (0.92 1.27 4.37) = 99.997% kept QD TYR 77 - QD2 LEU 31 9.00 +/- 0.43 0.183% * 1.3254% (0.80 0.02 0.02) = 0.003% HN GLY 59 - QD2 LEU 31 10.51 +/- 1.22 0.161% * 0.2554% (0.15 0.02 0.02) = 0.000% HD22 ASN 88 - QD2 LEU 31 14.36 +/- 2.49 0.023% * 1.3825% (0.84 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 1665 (7.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.83, residual support = 9.66: HN LYS+ 34 - QD2 LEU 31 4.29 +/- 0.30 99.576% * 99.8576% (0.99 4.83 9.66) = 99.999% kept HN THR 42 - QD2 LEU 31 10.85 +/- 0.63 0.424% * 0.1424% (0.34 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.04 A, kept. Peak 1666 (8.06, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 4.33, residual support = 12.9: HN LEU 35 - QD2 LEU 31 4.12 +/- 0.28 90.196% * 40.1631% (0.92 4.02 11.00) = 86.305% kept HN ASP- 30 - QD2 LEU 31 6.04 +/- 0.19 9.699% * 59.2664% (0.87 6.31 25.14) = 13.694% kept HN PHE 91 - QD2 LEU 31 16.19 +/- 1.96 0.039% * 0.2091% (0.97 0.02 0.02) = 0.000% HN ASP- 54 - QD2 LEU 31 15.65 +/- 0.73 0.034% * 0.1140% (0.53 0.02 0.02) = 0.000% HN LYS+ 92 - QD2 LEU 31 16.74 +/- 2.36 0.033% * 0.0739% (0.34 0.02 0.02) = 0.000% HN VAL 114 - QD2 LEU 31 46.01 +/- 8.93 0.000% * 0.1735% (0.80 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 1667 (8.18, 0.33, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 7.88, residual support = 230.7: HN LEU 31 - QD2 LEU 31 4.10 +/- 0.14 98.822% * 98.0974% (0.87 7.88 230.69) = 99.997% kept HN GLY 64 - QD2 LEU 31 9.22 +/- 0.83 0.952% * 0.2574% (0.90 0.02 0.02) = 0.003% HN GLY 86 - QD2 LEU 31 13.91 +/- 1.42 0.085% * 0.2574% (0.90 0.02 0.02) = 0.000% HN MET 96 - QD2 LEU 31 16.39 +/- 3.87 0.063% * 0.2863% (1.00 0.02 0.02) = 0.000% HN GLY 87 - QD2 LEU 31 15.27 +/- 1.43 0.046% * 0.2649% (0.92 0.02 0.02) = 0.000% HN LYS+ 99 - QD2 LEU 31 18.20 +/- 3.43 0.029% * 0.2813% (0.98 0.02 0.02) = 0.000% HN GLY 108 - QD2 LEU 31 33.16 +/- 7.36 0.001% * 0.2813% (0.98 0.02 0.02) = 0.000% HN TYR 107 - QD2 LEU 31 31.67 +/- 6.69 0.002% * 0.1287% (0.45 0.02 0.02) = 0.000% HN SER 113 - QD2 LEU 31 43.39 +/- 8.67 0.000% * 0.0886% (0.31 0.02 0.02) = 0.000% HN ALA 116 - QD2 LEU 31 50.87 +/- 9.39 0.000% * 0.0568% (0.20 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.06 A, kept. Peak 1668 (8.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 8.96, residual support = 153.2: HN LYS+ 32 - QD2 LEU 31 3.55 +/- 0.40 95.942% * 99.7893% (1.00 8.96 153.23) = 99.991% kept HN LYS+ 20 - QD2 LEU 31 6.27 +/- 0.60 4.058% * 0.2107% (0.95 0.02 0.02) = 0.009% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.82, 0.33, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 3.07, residual support = 36.2: HG LEU 35 - QD2 LEU 31 3.20 +/- 0.60 74.915% * 26.6269% (0.95 2.34 11.00) = 69.393% kept HG2 LYS+ 32 - QD2 LEU 31 4.85 +/- 0.66 12.047% * 42.2243% (0.57 6.20 153.23) = 17.696% kept HB2 LEU 35 - QD2 LEU 31 4.55 +/- 0.63 12.043% * 30.8002% (0.95 2.71 11.00) = 12.904% kept HB3 MET 46 - QD2 LEU 31 7.68 +/- 0.92 0.615% * 0.2407% (1.00 0.02 0.02) = 0.005% HB2 LEU 50 - QD2 LEU 31 8.31 +/- 0.90 0.380% * 0.1079% (0.45 0.02 0.02) = 0.001% Distance limit 3.09 A violated in 0 structures by 0.14 A, kept. Peak 1670 (1.82, 0.66, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.636, support = 5.01, residual support = 127.2: HG2 LYS+ 32 - QD1 LEU 31 3.91 +/- 0.86 53.304% * 34.3276% (0.57 1.00 5.94 153.23) = 81.863% kept HG LEU 35 - QD1 LEU 31 4.39 +/- 1.04 34.475% * 7.2427% (0.95 1.00 0.75 11.00) = 11.171% kept HB2 LEU 35 - QD1 LEU 31 5.42 +/- 0.94 9.656% * 11.0795% (0.95 1.00 1.15 11.00) = 4.786% kept T HB3 MET 46 - QD1 LEU 31 7.32 +/- 0.88 1.028% * 47.2587% (1.00 10.00 0.46 0.02) = 2.173% kept HB2 LEU 50 - QD1 LEU 31 7.31 +/- 1.00 1.537% * 0.0915% (0.45 1.00 0.02 0.02) = 0.006% Distance limit 3.52 A violated in 0 structures by 0.10 A, kept. Peak 1671 (3.94, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.524, support = 2.94, residual support = 19.4: HA LEU 28 - HG LEU 31 4.11 +/- 0.27 90.785% * 81.4324% (0.53 2.98 19.74) = 98.198% kept HD3 PRO 23 - HG LEU 31 6.48 +/- 0.88 8.763% * 15.4343% (0.41 0.72 0.52) = 1.797% kept HA GLU- 36 - HG LEU 31 10.93 +/- 0.96 0.350% * 1.0038% (0.96 0.02 0.02) = 0.005% HA2 GLY 76 - HG LEU 31 14.08 +/- 1.07 0.065% * 0.3904% (0.38 0.02 0.02) = 0.000% QA GLY 86 - HG LEU 31 17.07 +/- 1.74 0.022% * 0.7553% (0.73 0.02 0.02) = 0.000% QA GLY 87 - HG LEU 31 18.24 +/- 1.64 0.015% * 0.9839% (0.95 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.84, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.809, support = 4.69, residual support = 156.9: O T QB LYS+ 32 - HA LYS+ 32 2.16 +/- 0.01 64.422% * 42.5409% (0.87 10.0 10.00 4.69 169.02) = 85.411% kept T HB2 LEU 35 - HA LYS+ 32 3.59 +/- 1.01 16.648% * 16.1804% (0.33 1.0 10.00 3.88 53.02) = 8.395% kept O T HG2 LYS+ 32 - HA LYS+ 32 3.48 +/- 0.18 3.634% * 36.2509% (0.74 10.0 10.00 6.07 169.02) = 4.106% kept HG LEU 35 - HA LYS+ 32 3.54 +/- 0.95 14.978% * 4.4733% (0.33 1.0 1.00 5.53 53.02) = 2.088% kept HB3 MET 46 - HA LYS+ 32 5.71 +/- 0.91 0.297% * 0.0094% (0.19 1.0 1.00 0.02 5.15) = 0.000% T HG3 PRO 17 - HA LYS+ 32 14.15 +/- 1.36 0.001% * 0.4115% (0.84 1.0 10.00 0.02 0.02) = 0.000% HB VAL 82 - HA LYS+ 32 10.94 +/- 1.01 0.005% * 0.0425% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 50 - HA LYS+ 32 11.37 +/- 1.15 0.004% * 0.0411% (0.84 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HA LYS+ 32 10.27 +/- 1.44 0.009% * 0.0132% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA LYS+ 32 14.88 +/- 1.44 0.001% * 0.0250% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 32 15.26 +/- 0.81 0.001% * 0.0118% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1673 (1.33, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.893, support = 3.73, residual support = 52.8: HB3 LEU 35 - HA LYS+ 32 3.03 +/- 0.52 95.590% * 87.4092% (0.90 3.75 53.02) = 99.617% kept QG2 THR 10 - HA LYS+ 32 6.61 +/- 1.32 3.218% * 9.8536% (0.32 1.19 0.57) = 0.378% HG2 LYS+ 20 - HA LYS+ 32 8.61 +/- 0.89 0.298% * 0.4780% (0.92 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA LYS+ 32 8.28 +/- 0.89 0.438% * 0.2861% (0.55 0.02 0.02) = 0.001% HB3 LEU 28 - HA LYS+ 32 8.39 +/- 0.54 0.343% * 0.2861% (0.55 0.02 7.62) = 0.001% HG3 ARG+ 47 - HA LYS+ 32 10.70 +/- 0.72 0.074% * 0.1260% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 21 - HA LYS+ 32 13.25 +/- 0.72 0.021% * 0.2077% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 32 14.57 +/- 1.27 0.012% * 0.2655% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LYS+ 32 16.08 +/- 1.03 0.006% * 0.4953% (0.95 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 32 37.46 +/- 8.01 0.000% * 0.1260% (0.24 0.02 0.02) = 0.000% QG LYS+ 120 - HA LYS+ 32 64.14 +/-11.96 0.000% * 0.4665% (0.90 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.02 A, kept. Peak 1674 (1.08, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.585, support = 5.33, residual support = 153.2: O T HG3 LYS+ 32 - HA LYS+ 32 3.85 +/- 0.21 57.349% * 49.8631% (0.55 10.0 10.00 5.76 169.02) = 90.638% kept T QG2 THR 10 - HA LYS+ 32 6.61 +/- 1.32 5.861% * 49.9654% (0.93 1.0 10.00 1.19 0.57) = 9.282% kept QB ALA 81 - HA LYS+ 32 4.41 +/- 1.15 35.320% * 0.0705% (0.78 1.0 1.00 0.02 0.02) = 0.079% QG2 THR 11 - HA LYS+ 32 8.32 +/- 1.03 0.707% * 0.0300% (0.33 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HA LYS+ 32 9.28 +/- 0.89 0.393% * 0.0245% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA LYS+ 32 9.77 +/- 0.95 0.247% * 0.0220% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 50 - HA LYS+ 32 11.39 +/- 1.37 0.123% * 0.0245% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.27 A, kept. Peak 1675 (0.62, 3.61, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.472, support = 6.01, residual support = 52.9: T QD1 LEU 35 - HA LYS+ 32 2.25 +/- 0.52 99.058% * 81.6744% (0.47 10.00 6.02 53.02) = 99.862% kept T QG2 THR 10 - HA LYS+ 32 6.61 +/- 1.32 0.672% * 16.5857% (0.16 10.00 1.19 0.57) = 0.138% T QB ALA 24 - HA LYS+ 32 11.73 +/- 0.95 0.008% * 1.5873% (0.92 10.00 0.02 0.02) = 0.000% QD2 LEU 68 - HA LYS+ 32 6.71 +/- 0.86 0.249% * 0.0374% (0.22 1.00 0.02 0.19) = 0.000% QG1 VAL 4 - HA LYS+ 32 10.98 +/- 0.55 0.013% * 0.1153% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1676 (0.97, 3.61, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.88, support = 1.06, residual support = 0.973: QG2 VAL 43 - HA LYS+ 32 3.36 +/- 0.59 66.996% * 5.8141% (0.96 1.00 0.75 1.26) = 48.678% kept T QG2 THR 10 - HA LYS+ 32 6.61 +/- 1.32 3.629% * 91.2672% (0.95 10.00 1.19 0.57) = 41.387% kept QG1 VAL 43 - HA LYS+ 32 4.29 +/- 0.90 29.113% * 2.7297% (0.17 1.00 1.99 1.26) = 9.931% kept QG2 THR 41 - HA LYS+ 32 8.65 +/- 0.85 0.240% * 0.1307% (0.81 1.00 0.02 0.02) = 0.004% HG LEU 57 - HA LYS+ 32 14.30 +/- 0.82 0.015% * 0.0310% (0.19 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA LYS+ 32 16.55 +/- 1.10 0.007% * 0.0274% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1677 (3.59, 1.85, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 4.69, residual support = 169.0: O T HA LYS+ 32 - QB LYS+ 32 2.16 +/- 0.01 99.990% * 99.6294% (0.60 10.0 10.00 4.69 169.02) = 100.000% kept HA ALA 24 - QB LYS+ 32 11.19 +/- 1.21 0.007% * 0.1639% (0.99 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 17 - QB LYS+ 32 14.52 +/- 1.03 0.001% * 0.1610% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - QB LYS+ 32 13.23 +/- 0.62 0.002% * 0.0457% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1678 (3.60, 1.83, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 6.07, residual support = 169.0: O T HA LYS+ 32 - HG2 LYS+ 32 3.48 +/- 0.18 99.889% * 98.5641% (0.74 10.0 10.00 6.07 169.02) = 100.000% kept HA ALA 24 - HG2 LYS+ 32 11.82 +/- 1.03 0.074% * 0.1264% (0.95 1.0 1.00 0.02 0.02) = 0.000% T HD3 PRO 17 - HG2 LYS+ 32 18.33 +/- 1.10 0.005% * 1.2869% (0.97 1.0 10.00 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 LYS+ 32 13.34 +/- 0.39 0.032% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1679 (1.84, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.909, support = 5.19, residual support = 169.0: O T HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 80.177% * 63.2248% (0.96 10.0 10.00 5.32 169.02) = 87.700% kept O QB LYS+ 32 - HG3 LYS+ 32 2.22 +/- 0.04 19.686% * 36.1146% (0.55 10.0 1.00 4.27 169.02) = 12.300% kept T HG LEU 35 - HG3 LYS+ 32 7.09 +/- 0.93 0.027% * 0.4382% (0.66 1.0 10.00 0.02 53.02) = 0.000% HB3 MET 46 - HG3 LYS+ 32 6.63 +/- 1.01 0.070% * 0.0310% (0.47 1.0 1.00 0.02 5.15) = 0.000% HB2 LEU 35 - HG3 LYS+ 32 7.18 +/- 1.18 0.036% * 0.0438% (0.66 1.0 1.00 0.02 53.02) = 0.000% HB2 LEU 50 - HG3 LYS+ 32 11.07 +/- 1.20 0.002% * 0.0636% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HG3 LYS+ 32 11.72 +/- 1.48 0.001% * 0.0361% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 LYS+ 32 14.29 +/- 1.46 0.000% * 0.0142% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 LYS+ 32 16.81 +/- 1.62 0.000% * 0.0336% (0.51 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1680 (3.60, 1.10, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 5.76, residual support = 169.0: O T HA LYS+ 32 - HG3 LYS+ 32 3.85 +/- 0.21 99.775% * 98.5843% (0.74 10.0 10.00 5.76 169.02) = 99.998% kept T HA ALA 24 - HG3 LYS+ 32 11.68 +/- 0.95 0.159% * 1.2644% (0.95 1.0 10.00 0.02 0.02) = 0.002% HD3 PRO 17 - HG3 LYS+ 32 18.11 +/- 1.29 0.010% * 0.1287% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 LYS+ 32 13.60 +/- 0.49 0.056% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.12 A, kept. Peak 1681 (2.61, 1.51, 29.90 ppm): 30 chemical-shift based assignments, quality = 0.414, support = 4.05, residual support = 168.0: O HE3 LYS+ 32 - QD LYS+ 32 2.32 +/- 0.13 85.836% * 93.5806% (0.41 10.0 4.08 169.02) = 99.363% kept QB ASN 29 - QD LYS+ 32 3.36 +/- 0.38 12.169% * 4.2167% (0.96 1.0 0.38 6.92) = 0.635% kept HB3 ASP- 6 - QD LYS+ 21 5.43 +/- 1.15 1.360% * 0.1256% (0.55 1.0 0.02 43.94) = 0.002% HB3 ASP- 75 - QD LYS+ 21 6.72 +/- 0.90 0.227% * 0.0934% (0.41 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 32 13.25 +/- 6.38 0.116% * 0.0936% (0.41 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 21 6.76 +/- 0.96 0.267% * 0.0378% (0.17 1.0 0.02 4.50) = 0.000% QE LYS+ 99 - QD LYS+ 32 17.02 +/- 5.41 0.004% * 0.2153% (0.94 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 32 11.80 +/- 1.20 0.006% * 0.1108% (0.49 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 32 13.16 +/- 0.87 0.003% * 0.1108% (0.49 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 21 22.90 +/- 6.30 0.003% * 0.1287% (0.56 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 32 13.56 +/- 1.08 0.003% * 0.0633% (0.28 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 32 16.56 +/- 0.98 0.001% * 0.2101% (0.92 1.0 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 21 16.00 +/- 0.73 0.001% * 0.1313% (0.58 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 32 17.45 +/- 0.98 0.001% * 0.1564% (0.69 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 21 15.60 +/- 1.00 0.001% * 0.0662% (0.29 1.0 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 32 19.87 +/- 4.80 0.001% * 0.1021% (0.45 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 21 15.95 +/- 1.11 0.001% * 0.0662% (0.29 1.0 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 21 25.29 +/- 7.08 0.001% * 0.0610% (0.27 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD LYS+ 21 17.24 +/- 0.82 0.001% * 0.0559% (0.25 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 21 24.39 +/- 4.24 0.000% * 0.0559% (0.25 1.0 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 118 53.02 +/- 9.56 0.000% * 0.0509% (0.22 1.0 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 118 38.89 +/- 3.71 0.000% * 0.0236% (0.10 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 118 44.59 +/- 4.16 0.000% * 0.0499% (0.22 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 118 61.83 +/-14.00 0.000% * 0.0257% (0.11 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD LYS+ 118 59.02 +/-11.22 0.000% * 0.0217% (0.09 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 118 64.90 +/-11.18 0.000% * 0.0257% (0.11 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 118 64.84 +/-13.22 0.000% * 0.0487% (0.21 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 118 56.51 +/- 8.23 0.000% * 0.0217% (0.09 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 118 66.47 +/-12.60 0.000% * 0.0362% (0.16 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 118 64.61 +/-11.76 0.000% * 0.0147% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1682 (2.63, 3.61, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 5.7, residual support = 167.3: HE3 LYS+ 32 - HA LYS+ 32 4.77 +/- 0.38 91.198% * 88.4747% (0.87 5.75 169.02) = 98.940% kept QB ASN 29 - HA LYS+ 32 7.19 +/- 0.15 8.356% * 10.3376% (0.51 1.14 6.92) = 1.059% kept HB3 ASP- 70 - HA LYS+ 32 15.37 +/- 1.15 0.102% * 0.3248% (0.92 0.02 0.02) = 0.000% HB3 ASP- 6 - HA LYS+ 32 14.45 +/- 1.04 0.141% * 0.1539% (0.44 0.02 0.02) = 0.000% QE LYS+ 99 - HA LYS+ 32 19.67 +/- 5.01 0.115% * 0.1671% (0.47 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 32 16.37 +/- 1.25 0.067% * 0.0764% (0.22 0.02 0.02) = 0.000% QB MET 102 - HA LYS+ 32 22.87 +/- 4.57 0.016% * 0.3170% (0.90 0.02 0.02) = 0.000% QB ASP- 105 - HA LYS+ 32 28.61 +/- 5.26 0.004% * 0.0955% (0.27 0.02 0.02) = 0.000% QB ASP- 112 - HA LYS+ 32 44.60 +/- 8.68 0.001% * 0.0530% (0.15 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.03 A, kept. Peak 1683 (2.98, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 5.13, residual support = 169.0: HE2 LYS+ 32 - HA LYS+ 32 4.11 +/- 0.56 96.857% * 98.8442% (0.94 5.13 169.02) = 99.997% kept HG2 MET 26 - HA LYS+ 32 7.86 +/- 0.51 2.798% * 0.0790% (0.19 0.02 0.02) = 0.002% HD3 ARG+ 47 - HA LYS+ 32 11.58 +/- 0.89 0.258% * 0.2099% (0.51 0.02 0.02) = 0.001% HB3 PHE 91 - HA LYS+ 32 16.20 +/- 2.15 0.048% * 0.3774% (0.92 0.02 0.02) = 0.000% HB2 ASP- 52 - HA LYS+ 32 16.71 +/- 0.89 0.028% * 0.2897% (0.71 0.02 0.02) = 0.000% HB2 TYR 100 - HA LYS+ 32 23.26 +/- 4.71 0.006% * 0.0888% (0.22 0.02 0.02) = 0.000% HB2 ASP- 55 - HA LYS+ 32 22.13 +/- 1.40 0.005% * 0.1109% (0.27 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.01 A, kept. Peak 1684 (2.63, 1.83, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.936, support = 5.85, residual support = 165.5: O HE3 LYS+ 32 - HG2 LYS+ 32 3.58 +/- 0.27 71.921% * 94.2799% (0.95 10.0 5.91 169.02) = 97.823% kept QB ASN 29 - HG2 LYS+ 32 4.29 +/- 0.50 27.994% * 5.3897% (0.36 1.0 2.99 6.92) = 2.177% kept HB3 ASP- 70 - HG2 LYS+ 32 14.10 +/- 0.91 0.023% * 0.0960% (0.97 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 32 19.22 +/- 5.93 0.046% * 0.0328% (0.33 1.0 0.02 0.02) = 0.000% QB MET 102 - HG2 LYS+ 32 22.46 +/- 5.12 0.003% * 0.0953% (0.96 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HG2 LYS+ 32 16.83 +/- 1.03 0.007% * 0.0297% (0.30 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HG2 LYS+ 32 17.85 +/- 0.99 0.005% * 0.0130% (0.13 1.0 0.02 0.02) = 0.000% QB ASP- 105 - HG2 LYS+ 32 28.31 +/- 5.01 0.001% * 0.0395% (0.40 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HG2 LYS+ 32 44.28 +/- 8.38 0.000% * 0.0240% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1685 (2.63, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.861, support = 5.81, residual support = 165.7: O HE3 LYS+ 32 - HG3 LYS+ 32 3.49 +/- 0.63 72.952% * 94.2712% (0.87 10.0 5.89 169.02) = 97.939% kept QB ASN 29 - HG3 LYS+ 32 4.63 +/- 0.73 26.971% * 5.3652% (0.51 1.0 1.94 6.92) = 2.061% kept HB3 ASP- 70 - HG3 LYS+ 32 13.43 +/- 1.07 0.033% * 0.0994% (0.92 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HG3 LYS+ 32 19.49 +/- 5.71 0.027% * 0.0512% (0.47 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HG3 LYS+ 32 16.67 +/- 1.07 0.008% * 0.0471% (0.43 1.0 0.02 0.02) = 0.000% QB MET 102 - HG3 LYS+ 32 22.78 +/- 5.01 0.002% * 0.0970% (0.89 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HG3 LYS+ 32 17.57 +/- 1.11 0.006% * 0.0234% (0.22 1.0 0.02 0.02) = 0.000% QB ASP- 105 - HG3 LYS+ 32 28.71 +/- 4.98 0.000% * 0.0292% (0.27 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HG3 LYS+ 32 44.63 +/- 8.62 0.000% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1686 (2.98, 1.10, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 4.9, residual support = 169.0: O HE2 LYS+ 32 - HG3 LYS+ 32 3.52 +/- 0.26 99.720% * 99.7049% (0.97 10.0 4.90 169.02) = 100.000% kept HD3 ARG+ 47 - HG3 LYS+ 32 10.26 +/- 1.14 0.233% * 0.0726% (0.70 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 LYS+ 32 15.52 +/- 3.32 0.032% * 0.0800% (0.78 1.0 0.02 0.02) = 0.000% HB2 ASP- 52 - HG3 LYS+ 32 16.88 +/- 1.16 0.010% * 0.0896% (0.87 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 LYS+ 32 23.04 +/- 5.57 0.004% * 0.0375% (0.36 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 32 22.40 +/- 1.41 0.002% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.99, 2.63, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 5.49, residual support = 169.0: O T HE2 LYS+ 32 - HE3 LYS+ 32 1.75 +/- 0.00 99.682% * 99.4668% (0.80 10.0 10.00 5.49 169.02) = 100.000% kept HB2 TYR 100 - QE LYS+ 99 5.65 +/- 1.11 0.308% * 0.0091% (0.07 1.0 1.00 0.02 6.57) = 0.000% HD3 ARG+ 47 - HE3 LYS+ 32 9.28 +/- 0.66 0.005% * 0.0912% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HE2 LYS+ 32 - QE LYS+ 99 18.86 +/- 5.79 0.001% * 0.1634% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB3 PHE 91 - HE3 LYS+ 32 13.75 +/- 3.28 0.001% * 0.0680% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - QE LYS+ 99 17.16 +/- 4.98 0.002% * 0.0112% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HE3 LYS+ 32 18.77 +/- 1.20 0.000% * 0.1031% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HE3 LYS+ 32 22.43 +/- 5.50 0.000% * 0.0553% (0.44 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - QE LYS+ 99 21.57 +/- 5.28 0.000% * 0.0150% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - QE LYS+ 99 27.42 +/- 6.97 0.000% * 0.0169% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1688 (2.63, 2.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.49, residual support = 169.0: O T HE3 LYS+ 32 - HE2 LYS+ 32 1.75 +/- 0.00 99.849% * 99.4642% (0.84 10.0 10.00 5.49 169.02) = 100.000% kept QB ASN 29 - HE2 LYS+ 32 5.37 +/- 0.56 0.150% * 0.0223% (0.19 1.0 1.00 0.02 6.92) = 0.000% T QE LYS+ 99 - HE2 LYS+ 32 18.86 +/- 5.79 0.001% * 0.1986% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HE2 LYS+ 32 16.54 +/- 1.03 0.000% * 0.0968% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HE2 LYS+ 32 22.10 +/- 4.91 0.000% * 0.0984% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HE2 LYS+ 32 18.33 +/- 1.29 0.000% * 0.0176% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HE2 LYS+ 32 28.01 +/- 4.87 0.000% * 0.0609% (0.51 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HE2 LYS+ 32 43.91 +/- 8.15 0.000% * 0.0413% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1689 (3.85, 1.83, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.657, support = 0.02, residual support = 0.0238: HA1 GLY 64 - HG2 LYS+ 32 6.96 +/- 0.98 64.003% * 5.1923% (0.70 1.00 0.02 0.02) = 74.928% kept QB SER 95 - HG2 LYS+ 32 14.57 +/- 6.86 12.618% * 4.0482% (0.55 1.00 0.02 0.02) = 11.517% kept T HD2 PRO 17 - HG2 LYS+ 32 17.98 +/- 1.34 0.258% * 67.6400% (0.92 10.00 0.02 0.02) = 3.928% kept HA LEU 68 - HG2 LYS+ 32 10.24 +/- 1.04 8.284% * 1.2523% (0.17 1.00 0.02 0.19) = 2.339% kept HB THR 41 - HG2 LYS+ 32 12.49 +/- 0.63 2.498% * 4.0482% (0.55 1.00 0.02 0.02) = 2.280% kept HB3 SER 45 - HG2 LYS+ 32 10.44 +/- 0.97 7.341% * 1.2523% (0.17 1.00 0.02 0.02) = 2.073% kept HA VAL 39 - HG2 LYS+ 32 12.49 +/- 0.50 2.280% * 3.4805% (0.47 1.00 0.02 0.02) = 1.790% kept HB3 SER 67 - HG2 LYS+ 32 12.18 +/- 0.88 2.659% * 1.7830% (0.24 1.00 0.02 0.02) = 1.069% kept QB SER 103 - HG2 LYS+ 32 24.54 +/- 4.41 0.049% * 6.4127% (0.87 1.00 0.02 0.02) = 0.071% QB SER 113 - HG2 LYS+ 32 46.77 +/- 8.95 0.005% * 2.6836% (0.36 1.00 0.02 0.02) = 0.003% HA1 GLY 108 - HG2 LYS+ 32 39.85 +/- 7.50 0.005% * 2.2070% (0.30 1.00 0.02 0.02) = 0.002% Distance limit 3.89 A violated in 20 structures by 2.51 A, eliminated. Peak unassigned. Peak 1690 (8.73, 1.85, 32.48 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 7.58, residual support = 169.0: O HN LYS+ 32 - QB LYS+ 32 2.68 +/- 0.20 99.968% * 99.8871% (0.86 10.0 7.58 169.02) = 100.000% kept HN LYS+ 20 - QB LYS+ 32 10.57 +/- 0.83 0.032% * 0.1129% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1691 (7.68, 1.85, 32.48 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 6.37, residual support = 53.4: HN LYS+ 33 - QB LYS+ 32 3.39 +/- 0.30 99.662% * 99.6781% (0.94 6.37 53.42) = 99.999% kept HN VAL 73 - QB LYS+ 32 10.95 +/- 1.57 0.251% * 0.1610% (0.48 0.02 0.02) = 0.000% HN GLY 72 - QB LYS+ 32 12.41 +/- 1.51 0.087% * 0.1610% (0.48 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1692 (3.85, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.643, support = 0.02, residual support = 0.028: T HD2 PRO 17 - HA LYS+ 32 14.91 +/- 1.12 1.844% * 67.6400% (0.92 10.00 0.02 0.02) = 28.255% kept HA1 GLY 64 - HA LYS+ 32 9.89 +/- 1.10 21.825% * 5.1923% (0.71 1.00 0.02 0.02) = 25.671% kept HA VAL 39 - HA LYS+ 32 9.85 +/- 0.61 21.886% * 3.4805% (0.47 1.00 0.02 0.02) = 17.256% kept HB THR 41 - HA LYS+ 32 10.86 +/- 0.75 12.737% * 4.0482% (0.55 1.00 0.02 0.02) = 11.680% kept QB SER 95 - HA LYS+ 32 15.15 +/- 5.05 7.497% * 4.0482% (0.55 1.00 0.02 0.02) = 6.875% kept HA LEU 68 - HA LYS+ 32 10.38 +/- 1.15 17.137% * 1.2523% (0.17 1.00 0.02 0.19) = 4.861% kept HB3 SER 45 - HA LYS+ 32 10.94 +/- 1.12 13.522% * 1.2523% (0.17 1.00 0.02 0.02) = 3.836% kept HB3 SER 67 - HA LYS+ 32 13.34 +/- 0.92 3.407% * 1.7830% (0.24 1.00 0.02 0.02) = 1.376% kept QB SER 103 - HA LYS+ 32 24.87 +/- 4.27 0.121% * 6.4127% (0.87 1.00 0.02 0.02) = 0.176% QB SER 113 - HA LYS+ 32 47.11 +/- 9.16 0.011% * 2.6836% (0.36 1.00 0.02 0.02) = 0.007% HA1 GLY 108 - HA LYS+ 32 40.17 +/- 8.06 0.013% * 2.2070% (0.30 1.00 0.02 0.02) = 0.006% Distance limit 4.41 A violated in 20 structures by 3.09 A, eliminated. Peak unassigned. Peak 1693 (7.68, 3.61, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.706, support = 7.59, residual support = 53.4: O HN LYS+ 33 - HA LYS+ 32 3.56 +/- 0.06 99.598% * 99.8394% (0.71 10.0 7.59 53.42) = 100.000% kept HN VAL 73 - HA LYS+ 32 12.21 +/- 1.31 0.078% * 0.1051% (0.74 1.0 0.02 0.02) = 0.000% HN THR 42 - HA LYS+ 32 9.60 +/- 0.71 0.292% * 0.0212% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 72 - HA LYS+ 32 13.98 +/- 1.28 0.032% * 0.0343% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1694 (8.05, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 8.62, residual support = 53.0: HN LEU 35 - HA LYS+ 32 3.12 +/- 0.33 97.980% * 99.1023% (0.92 8.62 53.02) = 99.998% kept HN ASP- 30 - HA LYS+ 32 6.84 +/- 0.17 1.116% * 0.1090% (0.44 0.02 17.71) = 0.001% HN ASP- 44 - HA LYS+ 32 7.09 +/- 0.76 0.889% * 0.0999% (0.40 0.02 0.02) = 0.001% HN PHE 91 - HA LYS+ 32 16.54 +/- 1.73 0.007% * 0.2180% (0.87 0.02 0.02) = 0.000% HN LYS+ 92 - HA LYS+ 32 17.35 +/- 2.40 0.007% * 0.1858% (0.74 0.02 0.02) = 0.000% HN ASP- 54 - HA LYS+ 32 20.43 +/- 0.95 0.002% * 0.0426% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HA LYS+ 32 54.02 +/-10.27 0.000% * 0.2425% (0.97 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1695 (8.74, 3.61, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 8.78, residual support = 169.0: O HN LYS+ 32 - HA LYS+ 32 2.81 +/- 0.04 99.936% * 99.9012% (0.96 10.0 8.78 169.02) = 100.000% kept HN LYS+ 20 - HA LYS+ 32 9.88 +/- 0.86 0.064% * 0.0988% (0.95 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1696 (8.11, 1.85, 32.48 ppm): 7 chemical-shift based assignments, quality = 0.847, support = 0.02, residual support = 0.02: HN GLU- 8 - QB LYS+ 32 9.81 +/- 1.25 58.296% * 19.7738% (0.96 0.02 0.02) = 72.524% kept HN GLY 25 - QB LYS+ 32 12.43 +/- 0.72 14.131% * 14.0744% (0.68 0.02 0.02) = 12.513% kept HN LEU 71 - QB LYS+ 32 11.47 +/- 1.28 23.453% * 8.4235% (0.41 0.02 0.02) = 12.430% kept HN THR 2 - QB LYS+ 32 19.30 +/- 1.31 1.100% * 18.3756% (0.89 0.02 0.02) = 1.271% kept HN TYR 100 - QB LYS+ 32 18.90 +/- 4.14 2.887% * 6.3240% (0.31 0.02 0.02) = 1.149% kept HN THR 106 - QB LYS+ 32 30.73 +/- 5.48 0.129% * 13.2548% (0.64 0.02 0.02) = 0.108% HN LYS+ 119 - QB LYS+ 32 59.43 +/-11.10 0.004% * 19.7738% (0.96 0.02 0.02) = 0.005% Distance limit 3.84 A violated in 20 structures by 5.00 A, eliminated. Peak unassigned. Peak 1698 (4.33, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 0.75, residual support = 6.92: HA ASN 29 - HG3 LYS+ 32 2.72 +/- 0.85 99.384% * 85.1142% (0.78 0.75 6.92) = 99.990% kept HA ALA 65 - HG3 LYS+ 32 8.55 +/- 1.02 0.207% * 1.1653% (0.40 0.02 0.02) = 0.003% HA VAL 82 - HG3 LYS+ 32 10.88 +/- 1.50 0.239% * 0.9669% (0.33 0.02 0.02) = 0.003% HA LYS+ 66 - HG3 LYS+ 32 10.44 +/- 1.16 0.074% * 2.4588% (0.84 0.02 0.02) = 0.002% HA SER 95 - HG3 LYS+ 32 16.68 +/- 6.55 0.035% * 2.2697% (0.78 0.02 0.02) = 0.001% HA LYS+ 69 - HG3 LYS+ 32 14.11 +/- 0.96 0.015% * 2.6166% (0.89 0.02 0.02) = 0.000% HA ASP- 75 - HG3 LYS+ 32 15.88 +/- 1.09 0.009% * 2.6813% (0.92 0.02 0.02) = 0.000% HB2 SER 67 - HG3 LYS+ 32 11.87 +/- 0.83 0.034% * 0.5609% (0.19 0.02 0.02) = 0.000% HA ASP- 55 - HG3 LYS+ 32 20.07 +/- 1.27 0.003% * 2.1662% (0.74 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1699 (8.74, 1.10, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 8.69, residual support = 169.0: HN LYS+ 32 - HG3 LYS+ 32 2.51 +/- 0.42 99.991% * 99.7729% (0.96 8.69 169.02) = 100.000% kept HN LYS+ 20 - HG3 LYS+ 32 13.00 +/- 0.98 0.009% * 0.2271% (0.95 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1701 (7.71, 1.83, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.269, support = 3.92, residual support = 20.6: HN LYS+ 34 - HG2 LYS+ 32 4.66 +/- 0.28 98.768% * 97.1301% (0.27 3.92 20.61) = 99.980% kept HN THR 42 - HG2 LYS+ 32 10.54 +/- 0.53 0.804% * 1.7181% (0.93 0.02 0.02) = 0.014% HN VAL 73 - HG2 LYS+ 32 12.41 +/- 1.12 0.428% * 1.1517% (0.63 0.02 0.02) = 0.005% Distance limit 4.83 A violated in 0 structures by 0.05 A, kept. Peak 1702 (8.06, 1.83, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.868, support = 3.67, residual support = 28.4: HN ASP- 30 - HG2 LYS+ 32 4.35 +/- 0.32 74.306% * 43.7482% (0.87 3.39 17.71) = 69.742% kept HN LEU 35 - HG2 LYS+ 32 5.24 +/- 0.11 25.426% * 55.4690% (0.87 4.30 53.02) = 30.258% kept HN PHE 91 - HG2 LYS+ 32 16.59 +/- 2.59 0.042% * 0.2722% (0.92 0.02 0.02) = 0.000% HN LEU 71 - HG2 LYS+ 32 12.35 +/- 0.78 0.168% * 0.0389% (0.13 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 32 17.16 +/- 3.68 0.053% * 0.0888% (0.30 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 32 21.72 +/- 0.85 0.005% * 0.1629% (0.55 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 53.59 +/- 9.96 0.000% * 0.2199% (0.74 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.20 A, kept. Peak 1703 (8.72, 1.83, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 9.25, residual support = 169.0: HN LYS+ 32 - HG2 LYS+ 32 1.95 +/- 0.43 99.998% * 99.7215% (0.63 9.25 169.02) = 100.000% kept HN LYS+ 20 - HG2 LYS+ 32 12.83 +/- 0.92 0.002% * 0.2785% (0.81 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1705 (8.73, 2.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 7.88, residual support = 169.0: HN LYS+ 32 - HE2 LYS+ 32 4.39 +/- 0.23 99.876% * 99.6945% (0.64 7.88 169.02) = 100.000% kept HN LYS+ 20 - HE2 LYS+ 32 13.77 +/- 1.11 0.124% * 0.3055% (0.78 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.24 A, kept. Peak 1706 (3.67, 2.63, 42.52 ppm): 4 chemical-shift based assignments, quality = 0.384, support = 0.02, residual support = 1.21: HA VAL 43 - HE3 LYS+ 32 5.13 +/- 1.30 96.658% * 35.1598% (0.38 0.02 1.26) = 96.175% kept HA2 GLY 59 - HE3 LYS+ 32 13.20 +/- 2.18 2.573% * 50.7327% (0.55 0.02 0.02) = 3.694% kept HA VAL 43 - QE LYS+ 99 18.75 +/- 5.52 0.696% * 5.7749% (0.06 0.02 0.02) = 0.114% HA2 GLY 59 - QE LYS+ 99 24.27 +/- 5.36 0.073% * 8.3326% (0.09 0.02 0.02) = 0.017% Distance limit 4.37 A violated in 7 structures by 0.88 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1707 (1.97, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 5.24, residual support = 119.6: O HB2 LYS+ 33 - QG LYS+ 33 2.21 +/- 0.05 98.925% * 99.6181% (0.78 10.0 5.24 119.64) = 99.999% kept HB3 GLU- 36 - QG LYS+ 33 4.98 +/- 0.59 1.015% * 0.1023% (0.81 1.0 0.02 4.27) = 0.001% HB2 MET 46 - QG LYS+ 33 9.03 +/- 0.96 0.028% * 0.0827% (0.65 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - QG LYS+ 33 11.67 +/- 0.81 0.006% * 0.1023% (0.81 1.0 0.02 0.02) = 0.000% HB3 MET 26 - QG LYS+ 33 9.27 +/- 0.74 0.025% * 0.0181% (0.14 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 33 14.03 +/- 0.95 0.002% * 0.0181% (0.14 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - QG LYS+ 33 18.12 +/- 1.28 0.000% * 0.0584% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1708 (1.91, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 4.87, residual support = 119.6: O HB3 LYS+ 33 - QG LYS+ 33 2.46 +/- 0.08 99.774% * 99.5412% (0.78 10.0 4.87 119.64) = 100.000% kept QB GLU- 94 - QG LYS+ 33 13.42 +/- 5.45 0.163% * 0.0976% (0.77 1.0 0.02 0.02) = 0.000% HB VAL 39 - QG LYS+ 33 8.99 +/- 0.60 0.048% * 0.0230% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG LYS+ 33 13.53 +/- 0.76 0.004% * 0.1022% (0.81 1.0 0.02 0.02) = 0.000% QB GLU- 101 - QG LYS+ 33 17.98 +/- 5.23 0.007% * 0.0424% (0.33 1.0 0.02 0.02) = 0.000% QB GLU- 89 - QG LYS+ 33 15.74 +/- 2.12 0.002% * 0.0287% (0.23 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - QG LYS+ 33 17.66 +/- 1.59 0.001% * 0.0543% (0.43 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - QG LYS+ 33 17.27 +/- 0.71 0.001% * 0.0318% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - QG LYS+ 33 23.32 +/- 0.91 0.000% * 0.0788% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1709 (2.94, 1.49, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.81, support = 4.17, residual support = 119.6: O HE2 LYS+ 33 - QG LYS+ 33 2.54 +/- 0.49 98.374% * 99.4378% (0.81 10.0 4.17 119.64) = 99.999% kept HB2 ASP- 30 - QG LYS+ 33 6.32 +/- 0.70 1.445% * 0.0340% (0.28 1.0 0.02 15.30) = 0.001% HG2 MET 26 - QG LYS+ 33 8.76 +/- 1.05 0.163% * 0.0685% (0.56 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 12.63 +/- 0.98 0.013% * 0.0340% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 15.87 +/- 0.97 0.003% * 0.0340% (0.28 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - QG LYS+ 33 20.03 +/- 1.55 0.001% * 0.0894% (0.73 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - QG LYS+ 33 21.17 +/- 0.85 0.000% * 0.0994% (0.81 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 19.33 +/- 0.98 0.001% * 0.0447% (0.36 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 19.87 +/- 1.22 0.001% * 0.0154% (0.13 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - QG LYS+ 33 25.65 +/- 1.39 0.000% * 0.0564% (0.46 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - QG LYS+ 33 32.71 +/- 6.65 0.000% * 0.0864% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.03 A, kept. Peak 1710 (2.90, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.75, support = 5.24, residual support = 119.6: O HE3 LYS+ 33 - QG LYS+ 33 3.12 +/- 0.30 98.081% * 99.6136% (0.75 10.0 5.24 119.64) = 99.999% kept HB2 ASP- 30 - QG LYS+ 33 6.32 +/- 0.70 1.704% * 0.0368% (0.28 1.0 0.02 15.30) = 0.001% HB3 TYR 100 - QG LYS+ 33 18.91 +/- 6.78 0.111% * 0.0655% (0.49 1.0 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 33 11.32 +/- 1.40 0.066% * 0.0214% (0.16 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 12.63 +/- 0.98 0.027% * 0.0368% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 15.87 +/- 0.97 0.007% * 0.0368% (0.28 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 19.87 +/- 1.22 0.002% * 0.0655% (0.49 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 19.33 +/- 0.98 0.002% * 0.0269% (0.20 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - QG LYS+ 33 26.60 +/- 1.09 0.000% * 0.0968% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1711 (2.90, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.852, support = 4.74, residual support = 116.5: HE3 LYS+ 33 - HB2 LYS+ 33 4.34 +/- 0.74 78.966% * 88.3697% (0.87 4.84 119.64) = 97.036% kept HB2 ASP- 30 - HB2 LYS+ 33 5.56 +/- 0.67 20.591% * 10.3492% (0.32 1.53 15.30) = 2.963% kept HB3 TYR 100 - HB2 LYS+ 33 21.58 +/- 7.11 0.131% * 0.2399% (0.57 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 LYS+ 33 13.67 +/- 1.05 0.105% * 0.1349% (0.32 0.02 0.02) = 0.000% HB2 ASP- 83 - HB2 LYS+ 33 13.50 +/- 1.66 0.152% * 0.0783% (0.19 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 LYS+ 33 16.61 +/- 0.77 0.035% * 0.1349% (0.32 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 LYS+ 33 20.63 +/- 0.98 0.010% * 0.2399% (0.57 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 LYS+ 33 21.24 +/- 1.05 0.008% * 0.0986% (0.23 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 LYS+ 33 28.94 +/- 0.97 0.001% * 0.3547% (0.84 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1712 (2.95, 1.97, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.591, support = 3.81, residual support = 117.0: HE2 LYS+ 33 - HB2 LYS+ 33 4.16 +/- 0.54 84.967% * 73.2533% (0.61 1.00 3.81 119.64) = 96.317% kept HE2 LYS+ 32 - HB2 LYS+ 33 6.00 +/- 0.54 11.781% * 18.5891% (0.15 1.00 4.06 53.42) = 3.389% kept T HG2 MET 26 - HB2 LYS+ 33 7.91 +/- 0.95 3.223% * 5.8882% (0.93 10.00 0.02 0.02) = 0.294% HB3 PHE 91 - HB2 LYS+ 33 18.67 +/- 3.03 0.019% * 0.2442% (0.39 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 LYS+ 33 21.64 +/- 1.39 0.006% * 0.5153% (0.82 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 LYS+ 33 22.68 +/- 0.99 0.004% * 0.3843% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 LYS+ 33 28.03 +/- 1.22 0.001% * 0.5928% (0.94 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 LYS+ 33 36.93 +/- 7.35 0.000% * 0.5328% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.03 A, kept. Peak 1713 (2.91, 1.90, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.709, support = 4.31, residual support = 116.5: HE3 LYS+ 33 - HB3 LYS+ 33 3.00 +/- 0.90 53.766% * 61.4405% (0.79 4.34 119.64) = 85.144% kept HE2 LYS+ 33 - HB3 LYS+ 33 3.24 +/- 0.72 41.716% * 11.0226% (0.13 4.80 119.64) = 11.852% kept HB2 ASP- 30 - HB3 LYS+ 33 5.15 +/- 0.47 4.486% * 25.9771% (0.84 1.71 15.30) = 3.004% kept HB2 ASP- 63 - HB3 LYS+ 33 12.21 +/- 0.92 0.022% * 0.3043% (0.84 0.02 0.02) = 0.000% HB2 ASP- 70 - HB3 LYS+ 33 15.53 +/- 0.87 0.007% * 0.3043% (0.84 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 LYS+ 33 20.03 +/- 1.27 0.002% * 0.3393% (0.94 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 LYS+ 33 21.41 +/- 1.04 0.001% * 0.2717% (0.75 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 LYS+ 33 27.97 +/- 1.03 0.000% * 0.2943% (0.82 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 LYS+ 33 21.57 +/- 0.98 0.001% * 0.0459% (0.13 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1714 (2.99, 1.90, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 2.99, residual support = 53.4: HE2 LYS+ 32 - HB3 LYS+ 33 4.84 +/- 0.44 99.674% * 97.3033% (0.75 2.99 53.42) = 99.998% kept HD3 ARG+ 47 - HB3 LYS+ 33 14.68 +/- 0.95 0.156% * 0.7959% (0.92 0.02 0.02) = 0.001% HB2 TYR 100 - HB3 LYS+ 33 22.14 +/- 6.95 0.065% * 0.5897% (0.68 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 LYS+ 33 17.83 +/- 3.08 0.072% * 0.3641% (0.42 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 LYS+ 33 21.31 +/- 0.81 0.016% * 0.8048% (0.93 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB3 LYS+ 33 21.34 +/- 1.19 0.016% * 0.1422% (0.16 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 1 structures by 0.19 A, kept. Peak 1715 (3.89, 1.90, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 5.63, residual support = 119.6: O HA LYS+ 33 - HB3 LYS+ 33 2.77 +/- 0.14 98.557% * 99.5185% (0.94 10.0 5.63 119.64) = 99.999% kept HB3 SER 27 - HB3 LYS+ 33 5.93 +/- 0.37 1.194% * 0.0524% (0.49 1.0 0.02 0.02) = 0.001% QB SER 95 - HB3 LYS+ 33 15.16 +/- 7.37 0.115% * 0.0222% (0.21 1.0 0.02 0.02) = 0.000% HA VAL 38 - HB3 LYS+ 33 11.78 +/- 0.28 0.018% * 0.0986% (0.93 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LYS+ 33 11.41 +/- 1.09 0.026% * 0.0644% (0.61 1.0 0.02 0.02) = 0.000% HA LEU 68 - HB3 LYS+ 33 12.70 +/- 1.13 0.013% * 0.0644% (0.61 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HB3 LYS+ 33 10.45 +/- 0.70 0.040% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HB3 LYS+ 33 13.49 +/- 1.07 0.009% * 0.0524% (0.49 1.0 0.02 0.02) = 0.000% HB THR 41 - HB3 LYS+ 33 12.23 +/- 0.79 0.015% * 0.0222% (0.21 1.0 0.02 0.02) = 0.000% HA VAL 39 - HB3 LYS+ 33 12.65 +/- 0.40 0.012% * 0.0277% (0.26 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 LYS+ 33 21.88 +/- 0.95 0.000% * 0.0174% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LYS+ 33 39.10 +/- 7.59 0.000% * 0.0446% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1716 (3.89, 1.97, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 5.52, residual support = 119.6: O HA LYS+ 33 - HB2 LYS+ 33 2.87 +/- 0.16 99.028% * 99.3812% (0.94 10.0 1.00 5.52 119.64) = 99.999% kept HB3 SER 27 - HB2 LYS+ 33 6.77 +/- 0.53 0.755% * 0.0523% (0.49 1.0 1.00 0.02 0.02) = 0.000% T HD3 PRO 23 - HB2 LYS+ 33 10.30 +/- 0.56 0.053% * 0.1533% (0.15 1.0 10.00 0.02 0.02) = 0.000% HA VAL 38 - HB2 LYS+ 33 10.89 +/- 0.40 0.035% * 0.0985% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LYS+ 33 12.18 +/- 1.30 0.020% * 0.0643% (0.61 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HB2 LYS+ 33 15.88 +/- 7.07 0.050% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB2 LYS+ 33 13.60 +/- 0.92 0.010% * 0.0643% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB2 LYS+ 33 11.89 +/- 1.06 0.024% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 LYS+ 33 12.20 +/- 0.48 0.017% * 0.0276% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB2 LYS+ 33 14.29 +/- 1.09 0.008% * 0.0523% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 LYS+ 33 22.29 +/- 0.77 0.000% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LYS+ 33 38.79 +/- 7.63 0.000% * 0.0446% (0.42 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1717 (3.90, 1.49, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 5.96, residual support = 119.6: O HA LYS+ 33 - QG LYS+ 33 2.31 +/- 0.36 99.522% * 99.5455% (0.68 10.0 5.96 119.64) = 100.000% kept HB3 SER 27 - QG LYS+ 33 7.01 +/- 0.51 0.376% * 0.1034% (0.70 1.0 0.02 0.02) = 0.000% HA VAL 38 - QG LYS+ 33 10.11 +/- 0.45 0.024% * 0.1069% (0.73 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - QG LYS+ 33 10.94 +/- 0.75 0.028% * 0.0490% (0.33 1.0 0.02 0.02) = 0.000% HB3 SER 45 - QG LYS+ 33 9.70 +/- 1.38 0.031% * 0.0368% (0.25 1.0 0.02 0.02) = 0.000% HA LEU 68 - QG LYS+ 33 13.42 +/- 1.08 0.006% * 0.0368% (0.25 1.0 0.02 0.02) = 0.000% HB3 SER 67 - QG LYS+ 33 14.02 +/- 1.23 0.006% * 0.0265% (0.18 1.0 0.02 0.02) = 0.000% QA GLY 86 - QG LYS+ 33 12.39 +/- 1.96 0.007% * 0.0209% (0.14 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - QG LYS+ 33 21.26 +/- 0.86 0.000% * 0.0534% (0.36 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - QG LYS+ 33 34.35 +/- 6.93 0.000% * 0.0209% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1718 (4.38, 1.49, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.705, support = 2.49, residual support = 15.3: HA ASP- 30 - QG LYS+ 33 3.80 +/- 0.54 99.880% * 96.1315% (0.70 2.49 15.30) = 99.999% kept HA VAL 4 - QG LYS+ 33 15.38 +/- 0.70 0.026% * 0.6471% (0.59 0.02 0.02) = 0.000% HB2 SER 67 - QG LYS+ 33 13.81 +/- 1.10 0.050% * 0.2751% (0.25 0.02 0.02) = 0.000% HA ASP- 70 - QG LYS+ 33 17.90 +/- 0.91 0.011% * 0.7136% (0.65 0.02 0.02) = 0.000% HA LYS+ 58 - QG LYS+ 33 19.89 +/- 1.18 0.006% * 0.8735% (0.80 0.02 0.02) = 0.000% HA1 GLY 59 - QG LYS+ 33 16.65 +/- 1.83 0.023% * 0.2222% (0.20 0.02 0.02) = 0.000% HA GLN 56 - QG LYS+ 33 22.69 +/- 0.98 0.003% * 0.2478% (0.23 0.02 0.02) = 0.000% HA ARG+ 110 - QG LYS+ 33 38.52 +/- 7.69 0.000% * 0.8892% (0.81 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.04 A, kept. Peak 1719 (4.38, 1.90, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.646, support = 2.49, residual support = 15.3: HA ASP- 30 - HB3 LYS+ 33 2.42 +/- 0.47 99.952% * 93.7481% (0.65 1.00 2.49 15.30) = 100.000% kept HA ALA 65 - HB3 LYS+ 33 9.85 +/- 0.97 0.038% * 0.2737% (0.23 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HB3 LYS+ 33 13.25 +/- 0.92 0.006% * 0.5342% (0.46 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB3 LYS+ 33 15.30 +/- 0.67 0.002% * 0.9842% (0.84 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB3 LYS+ 33 17.75 +/- 0.83 0.001% * 0.6656% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 LYS+ 33 20.26 +/- 1.33 0.001% * 1.0878% (0.93 1.00 0.02 0.02) = 0.000% T HA GLN 56 - HB3 LYS+ 33 23.76 +/- 0.86 0.000% * 1.6933% (0.15 10.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LYS+ 33 43.81 +/- 8.50 0.000% * 1.0131% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1720 (4.38, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.922, support = 2.49, residual support = 15.3: HA ASP- 30 - HB2 LYS+ 33 3.00 +/- 0.48 99.705% * 96.4288% (0.92 2.49 15.30) = 100.000% kept HB THR 42 - HB2 LYS+ 33 9.58 +/- 0.85 0.266% * 0.1385% (0.16 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 33 15.33 +/- 0.59 0.007% * 0.4162% (0.49 0.02 0.02) = 0.000% HB2 SER 67 - HB2 LYS+ 33 13.93 +/- 0.87 0.015% * 0.1385% (0.16 0.02 0.02) = 0.000% HA ASP- 70 - HB2 LYS+ 33 18.79 +/- 0.68 0.002% * 0.7483% (0.89 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 LYS+ 33 17.84 +/- 2.18 0.003% * 0.3252% (0.39 0.02 0.02) = 0.000% HA LYS+ 58 - HB2 LYS+ 33 21.43 +/- 1.34 0.001% * 0.6862% (0.82 0.02 0.02) = 0.000% HA GLN 56 - HB2 LYS+ 33 24.85 +/- 0.69 0.000% * 0.3547% (0.42 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LYS+ 33 43.51 +/- 8.48 0.000% * 0.7634% (0.91 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.03 A, kept. Peak 1721 (4.22, 3.89, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.452, support = 0.0196, residual support = 7.47: HB THR 85 - HA LYS+ 33 11.44 +/- 1.78 8.907% * 8.9519% (0.82 0.02 0.02) = 30.884% kept HA GLU- 3 - HA LEU 68 10.21 +/- 0.58 14.420% * 3.6693% (0.33 0.02 0.02) = 20.496% kept HA MET 26 - HA LEU 68 8.34 +/- 0.54 45.259% * 0.9068% (0.08 0.02 46.91) = 15.898% kept HA LYS+ 99 - HA LYS+ 33 19.54 +/- 5.72 1.586% * 8.4306% (0.77 0.02 0.02) = 5.180% kept HA MET 26 - HA LYS+ 33 11.49 +/- 0.42 6.678% * 1.8074% (0.16 0.02 0.02) = 4.675% kept HB THR 2 - HA LEU 68 14.26 +/- 1.57 2.417% * 4.2300% (0.39 0.02 0.02) = 3.961% kept HA GLU- 94 - HA LYS+ 33 16.95 +/- 6.06 5.319% * 1.8074% (0.16 0.02 0.02) = 3.724% kept HA LYS+ 92 - HA LYS+ 33 17.38 +/- 4.19 1.138% * 8.4306% (0.77 0.02 0.02) = 3.717% kept HA THR 2 - HA LEU 68 12.82 +/- 1.28 4.346% * 1.8839% (0.17 0.02 0.02) = 3.171% kept HA1 GLY 76 - HA LEU 68 12.44 +/- 0.68 4.670% * 1.7198% (0.16 0.02 0.02) = 3.111% kept HA THR 85 - HA LYS+ 33 13.40 +/- 1.33 2.952% * 1.5994% (0.15 0.02 0.02) = 1.829% kept HA GLU- 101 - HA LYS+ 33 22.44 +/- 5.34 0.440% * 4.4454% (0.41 0.02 0.02) = 0.757% kept HA GLU- 3 - HA LYS+ 33 20.21 +/- 0.75 0.224% * 7.3130% (0.67 0.02 0.02) = 0.635% kept HB THR 2 - HA LYS+ 33 23.14 +/- 1.47 0.112% * 8.4306% (0.77 0.02 0.02) = 0.365% HA LYS+ 99 - HA LEU 68 24.65 +/- 5.85 0.189% * 4.2300% (0.39 0.02 0.02) = 0.310% HB THR 85 - HA LEU 68 21.28 +/- 0.98 0.166% * 4.4916% (0.41 0.02 0.02) = 0.288% HA THR 2 - HA LYS+ 33 21.01 +/- 0.62 0.180% * 3.7546% (0.34 0.02 0.02) = 0.261% HA LYS+ 92 - HA LEU 68 23.39 +/- 4.23 0.147% * 4.2300% (0.39 0.02 0.02) = 0.241% HA1 GLY 76 - HA LYS+ 33 21.29 +/- 1.16 0.164% * 3.4276% (0.31 0.02 0.02) = 0.217% HA GLU- 94 - HA LEU 68 22.13 +/- 6.47 0.485% * 0.9068% (0.08 0.02 0.02) = 0.170% HA GLU- 101 - HA LEU 68 27.95 +/- 6.16 0.073% * 2.2305% (0.20 0.02 0.02) = 0.063% HA THR 85 - HA LEU 68 22.41 +/- 0.96 0.126% * 0.8025% (0.07 0.02 0.02) = 0.039% HA ALA 116 - HA LYS+ 33 58.92 +/-10.69 0.001% * 8.1905% (0.75 0.02 0.02) = 0.003% HA ALA 116 - HA LEU 68 64.39 +/-11.91 0.001% * 4.1096% (0.37 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 20 structures by 2.94 A, eliminated. Peak unassigned. Peak 1722 (7.67, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.816, support = 6.85, residual support = 117.1: O HN LYS+ 33 - HA LYS+ 33 2.79 +/- 0.06 63.317% * 85.4196% (0.83 10.0 6.88 119.64) = 97.504% kept HN GLY 72 - HA LEU 68 4.16 +/- 0.27 5.932% * 12.3259% (0.30 1.0 7.90 12.45) = 1.318% kept HN VAL 73 - HA LEU 68 3.21 +/- 0.42 30.729% * 2.1257% (0.12 1.0 3.56 26.06) = 1.178% kept HN LYS+ 33 - HA LEU 68 11.30 +/- 1.08 0.019% * 0.0429% (0.42 1.0 0.02 0.02) = 0.000% HN GLY 72 - HA LYS+ 33 17.69 +/- 1.14 0.001% * 0.0622% (0.60 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 33 16.23 +/- 1.20 0.002% * 0.0238% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1723 (7.77, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 2.68, residual support = 4.25: HN GLU- 36 - HA LYS+ 33 3.31 +/- 0.26 89.312% * 83.6656% (0.72 2.70 4.27) = 99.380% kept HN SER 45 - HA LYS+ 33 6.40 +/- 0.69 2.324% * 14.0987% (0.44 0.75 0.02) = 0.436% HN LEU 37 - HA LYS+ 33 5.07 +/- 0.44 8.339% * 1.6650% (0.16 0.24 0.02) = 0.185% HN GLU- 36 - HA LEU 68 14.47 +/- 0.65 0.014% * 0.3110% (0.36 0.02 0.02) = 0.000% HN SER 45 - HA LEU 68 16.93 +/- 0.71 0.006% * 0.1886% (0.22 0.02 0.02) = 0.000% HN LEU 37 - HA LEU 68 16.77 +/- 0.71 0.006% * 0.0710% (0.08 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1724 (7.67, 1.90, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 6.93, residual support = 119.6: O HN LYS+ 33 - HB3 LYS+ 33 2.12 +/- 0.15 100.000% * 99.8972% (0.84 10.0 6.93 119.64) = 100.000% kept HN GLY 72 - HB3 LYS+ 33 16.46 +/- 1.03 0.000% * 0.1028% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1725 (7.68, 1.97, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 7.19, residual support = 119.6: O HN LYS+ 33 - HB2 LYS+ 33 3.10 +/- 0.27 99.991% * 99.8972% (0.89 10.0 7.19 119.64) = 100.000% kept HN VAL 73 - HB2 LYS+ 33 16.26 +/- 0.97 0.005% * 0.0514% (0.46 1.0 0.02 0.02) = 0.000% HN GLY 72 - HB2 LYS+ 33 17.47 +/- 0.88 0.003% * 0.0514% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.06 A, kept. Peak 1726 (7.67, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.81, support = 7.51, residual support = 119.6: HN LYS+ 33 - QG LYS+ 33 3.76 +/- 0.26 99.964% * 99.7328% (0.81 7.51 119.64) = 100.000% kept HN GLY 72 - QG LYS+ 33 16.75 +/- 1.03 0.014% * 0.1932% (0.59 0.02 0.02) = 0.000% HN VAL 73 - QG LYS+ 33 15.69 +/- 1.06 0.022% * 0.0740% (0.23 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.25 A, kept. Peak 1727 (7.77, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.792, support = 1.69, residual support = 4.17: HN GLU- 36 - QG LYS+ 33 4.84 +/- 0.29 60.447% * 94.4349% (0.81 1.73 4.27) = 97.523% kept HN LEU 37 - QG LYS+ 33 5.56 +/- 0.48 28.765% * 4.7242% (0.30 0.23 0.02) = 2.322% kept HN SER 45 - QG LYS+ 33 6.88 +/- 1.06 10.788% * 0.8409% (0.62 0.02 0.02) = 0.155% Distance limit 4.17 A violated in 1 structures by 0.35 A, kept. Peak 1730 (7.72, 1.62, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 9.18, residual support = 214.0: HN LYS+ 34 - HD3 LYS+ 34 3.55 +/- 1.03 82.359% * 59.8085% (0.64 9.59 240.12) = 88.072% kept HN LYS+ 34 - HD3 LYS+ 33 5.66 +/- 0.76 16.754% * 39.8100% (0.66 6.16 21.18) = 11.926% kept HN THR 42 - HD3 LYS+ 33 9.10 +/- 0.98 0.739% * 0.1545% (0.79 0.02 0.02) = 0.002% HN THR 42 - HD3 LYS+ 34 11.39 +/- 1.10 0.122% * 0.1491% (0.77 0.02 0.02) = 0.000% HN VAL 73 - HD3 LYS+ 33 17.00 +/- 1.88 0.015% * 0.0396% (0.20 0.02 0.02) = 0.000% HN VAL 73 - HD3 LYS+ 34 15.97 +/- 1.09 0.012% * 0.0383% (0.20 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.15 A, kept. Peak 1731 (6.50, 1.62, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 5.83, residual support = 61.5: T QE TYR 22 - HD3 LYS+ 34 4.23 +/- 0.23 98.861% * 49.1112% (0.88 10.00 5.88 62.22) = 98.820% kept T QE TYR 22 - HD3 LYS+ 33 9.09 +/- 0.83 1.139% * 50.8888% (0.91 10.00 2.09 0.02) = 1.180% kept Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 1732 (3.89, 1.62, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.892, support = 4.35, residual support = 103.7: HA LYS+ 33 - HD3 LYS+ 33 3.46 +/- 0.87 78.739% * 48.7112% (0.90 4.33 119.64) = 83.861% kept HA LYS+ 33 - HD3 LYS+ 34 5.90 +/- 1.30 15.055% * 48.9899% (0.87 4.51 21.18) = 16.126% kept HB3 SER 27 - HD3 LYS+ 34 7.76 +/- 1.44 2.893% * 0.0912% (0.36 0.02 0.02) = 0.006% HB3 SER 27 - HD3 LYS+ 33 7.49 +/- 1.15 1.878% * 0.0945% (0.38 0.02 0.02) = 0.004% HA VAL 38 - HD3 LYS+ 34 9.75 +/- 1.18 0.250% * 0.2098% (0.84 0.02 0.02) = 0.001% QB SER 95 - HD3 LYS+ 33 14.68 +/- 7.35 0.509% * 0.0709% (0.28 0.02 0.02) = 0.001% HB3 SER 45 - HD3 LYS+ 33 10.42 +/- 1.59 0.143% * 0.1756% (0.70 0.02 0.02) = 0.001% HA VAL 38 - HD3 LYS+ 33 12.57 +/- 0.93 0.048% * 0.2174% (0.87 0.02 0.02) = 0.000% HA LEU 68 - HD3 LYS+ 34 13.25 +/- 1.09 0.056% * 0.1695% (0.68 0.02 0.02) = 0.000% HB3 SER 67 - HD3 LYS+ 34 13.84 +/- 1.53 0.054% * 0.1435% (0.57 0.02 0.02) = 0.000% QB SER 95 - HD3 LYS+ 34 17.56 +/- 6.80 0.082% * 0.0684% (0.27 0.02 0.02) = 0.000% HB THR 41 - HD3 LYS+ 33 11.85 +/- 1.20 0.078% * 0.0709% (0.28 0.02 0.02) = 0.000% HA VAL 39 - HD3 LYS+ 34 12.35 +/- 1.01 0.060% * 0.0832% (0.33 0.02 0.02) = 0.000% HB THR 41 - HD3 LYS+ 34 13.22 +/- 1.66 0.058% * 0.0684% (0.27 0.02 0.02) = 0.000% HA LEU 68 - HD3 LYS+ 33 14.53 +/- 1.90 0.022% * 0.1756% (0.70 0.02 0.02) = 0.000% HB3 SER 45 - HD3 LYS+ 34 15.48 +/- 1.27 0.021% * 0.1695% (0.68 0.02 0.02) = 0.000% HB3 SER 67 - HD3 LYS+ 33 15.27 +/- 1.63 0.020% * 0.1487% (0.59 0.02 0.02) = 0.000% HA VAL 39 - HD3 LYS+ 33 13.03 +/- 1.22 0.034% * 0.0862% (0.34 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 LYS+ 34 39.37 +/- 8.43 0.000% * 0.1256% (0.50 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 LYS+ 33 38.57 +/- 8.15 0.000% * 0.1301% (0.52 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.12 A, kept. Peak 1733 (4.12, 1.62, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.882, support = 7.93, residual support = 235.7: T HA LYS+ 34 - HD3 LYS+ 34 2.98 +/- 0.69 98.049% * 49.0012% (0.88 10.00 7.99 240.12) = 97.985% kept T HA LYS+ 34 - HD3 LYS+ 33 6.89 +/- 0.56 1.946% * 50.7748% (0.91 10.00 5.01 21.18) = 2.015% kept HA1 GLY 72 - HD3 LYS+ 34 19.12 +/- 1.13 0.003% * 0.0202% (0.36 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HD3 LYS+ 33 19.83 +/- 1.88 0.002% * 0.0209% (0.38 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 33 33.69 +/- 7.55 0.000% * 0.0174% (0.31 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 34.63 +/- 7.57 0.000% * 0.0168% (0.30 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 33 65.67 +/-12.65 0.000% * 0.0456% (0.82 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 33 56.14 +/-10.56 0.000% * 0.0127% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 33 68.09 +/-13.05 0.000% * 0.0174% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 67.21 +/-11.80 0.000% * 0.0440% (0.79 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 57.23 +/- 9.98 0.000% * 0.0122% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 69.66 +/-12.06 0.000% * 0.0168% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.08 A, kept. Peak 1734 (4.12, 1.49, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.81, support = 5.24, residual support = 21.2: HA LYS+ 34 - QG LYS+ 33 4.89 +/- 0.61 99.943% * 99.1509% (0.81 5.24 21.18) = 100.000% kept HA1 GLY 72 - QG LYS+ 33 18.28 +/- 1.05 0.046% * 0.1559% (0.33 0.02 0.02) = 0.000% HA THR 106 - QG LYS+ 33 30.00 +/- 6.39 0.010% * 0.1293% (0.28 0.02 0.02) = 0.000% HA LYS+ 119 - QG LYS+ 33 58.56 +/-10.89 0.000% * 0.3400% (0.73 0.02 0.02) = 0.000% HA ARG+ 115 - QG LYS+ 33 49.97 +/- 8.99 0.001% * 0.0945% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - QG LYS+ 33 60.71 +/-11.23 0.000% * 0.1293% (0.28 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.31 A, kept. Peak 1736 (3.89, 1.72, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.889, support = 4.98, residual support = 118.4: HA LYS+ 33 - HD2 LYS+ 33 3.32 +/- 0.89 87.466% * 77.5238% (0.90 1.00 4.98 119.64) = 98.766% kept HA LYS+ 33 - HD2 LYS+ 34 6.67 +/- 1.04 6.111% * 13.6308% (0.18 1.00 4.43 21.18) = 1.213% kept T HB3 SER 45 - HD2 LYS+ 33 9.77 +/- 1.71 0.253% * 2.4260% (0.70 10.00 0.02 0.02) = 0.009% HB3 SER 27 - HD2 LYS+ 33 8.07 +/- 1.04 1.885% * 0.1305% (0.38 1.00 0.02 0.02) = 0.004% T HA VAL 38 - HD2 LYS+ 34 9.55 +/- 1.50 0.366% * 0.5943% (0.17 10.00 0.02 0.02) = 0.003% T HA VAL 38 - HD2 LYS+ 33 12.40 +/- 1.12 0.040% * 3.0030% (0.87 10.00 0.02 0.02) = 0.002% HB3 SER 27 - HD2 LYS+ 34 7.96 +/- 2.00 2.961% * 0.0258% (0.07 1.00 0.02 0.02) = 0.001% T HB THR 41 - HD2 LYS+ 33 11.40 +/- 1.34 0.066% * 0.9798% (0.28 10.00 0.02 0.02) = 0.001% QB SER 95 - HD2 LYS+ 33 14.93 +/- 7.07 0.466% * 0.0980% (0.28 1.00 0.02 0.02) = 0.001% T HB3 SER 45 - HD2 LYS+ 34 16.04 +/- 1.22 0.017% * 0.4801% (0.14 10.00 0.02 0.02) = 0.000% T HB THR 41 - HD2 LYS+ 34 13.59 +/- 1.37 0.035% * 0.1939% (0.06 10.00 0.02 0.02) = 0.000% HA LEU 68 - HD2 LYS+ 33 14.94 +/- 1.50 0.023% * 0.2426% (0.70 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HD2 LYS+ 33 15.78 +/- 1.46 0.021% * 0.2054% (0.59 1.00 0.02 0.02) = 0.000% HA VAL 39 - HD2 LYS+ 33 12.71 +/- 1.34 0.031% * 0.1191% (0.34 1.00 0.02 0.02) = 0.000% HA LEU 68 - HD2 LYS+ 34 12.68 +/- 1.32 0.064% * 0.0480% (0.14 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HD2 LYS+ 34 13.49 +/- 1.45 0.043% * 0.0406% (0.12 1.00 0.02 0.02) = 0.000% QB SER 95 - HD2 LYS+ 34 17.87 +/- 6.50 0.090% * 0.0194% (0.06 1.00 0.02 0.02) = 0.000% HA VAL 39 - HD2 LYS+ 34 12.31 +/- 1.16 0.063% * 0.0236% (0.07 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HD2 LYS+ 33 38.63 +/- 7.87 0.000% * 0.1797% (0.52 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HD2 LYS+ 34 39.43 +/- 8.34 0.000% * 0.0356% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.15 A, kept. Peak 1737 (7.67, 1.72, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.71, residual support = 113.3: HN LYS+ 33 - HD2 LYS+ 33 4.43 +/- 0.62 68.836% * 86.5677% (0.91 6.82 119.64) = 93.595% kept HN LYS+ 33 - HD2 LYS+ 34 5.93 +/- 1.52 31.066% * 13.1260% (0.18 5.22 21.18) = 6.405% kept HN GLY 72 - HD2 LYS+ 33 18.53 +/- 1.48 0.012% * 0.1849% (0.66 0.02 0.02) = 0.000% HN VAL 73 - HD2 LYS+ 33 17.35 +/- 1.54 0.019% * 0.0708% (0.25 0.02 0.02) = 0.000% HN GLY 72 - HD2 LYS+ 34 16.72 +/- 1.34 0.025% * 0.0366% (0.13 0.02 0.02) = 0.000% HN VAL 73 - HD2 LYS+ 34 15.38 +/- 1.39 0.042% * 0.0140% (0.05 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.03 A, kept. Peak 1738 (7.77, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.785, support = 4.56, residual support = 11.8: HN GLU- 36 - HA LYS+ 34 3.80 +/- 0.18 50.617% * 98.1343% (0.79 4.63 11.96) = 98.429% kept HN LEU 37 - HA LYS+ 34 3.82 +/- 0.24 49.263% * 1.6084% (0.18 0.33 0.02) = 1.570% kept HN SER 45 - HA LYS+ 34 10.53 +/- 0.60 0.120% * 0.2573% (0.48 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.08 A, kept. Peak 1739 (7.72, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.592, support = 10.1, residual support = 240.1: O HN LYS+ 34 - HA LYS+ 34 2.84 +/- 0.07 99.897% * 99.8147% (0.59 10.0 10.10 240.12) = 100.000% kept HN THR 42 - HA LYS+ 34 9.19 +/- 0.84 0.100% * 0.1424% (0.85 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 34 16.54 +/- 0.70 0.003% * 0.0429% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1740 (8.06, 4.12, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 10.1, residual support = 99.6: O HN LEU 35 - HA LYS+ 34 3.49 +/- 0.03 98.813% * 99.6272% (0.91 10.0 10.06 99.58) = 99.999% kept HN ASP- 30 - HA LYS+ 34 8.29 +/- 0.34 0.571% * 0.0730% (0.66 1.0 0.02 5.59) = 0.000% HN ASP- 44 - HA LYS+ 34 8.29 +/- 0.61 0.608% * 0.0199% (0.18 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LYS+ 34 20.20 +/- 1.99 0.003% * 0.1005% (0.92 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA LYS+ 34 20.63 +/- 3.13 0.005% * 0.0489% (0.45 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA LYS+ 34 25.68 +/- 0.73 0.001% * 0.0377% (0.34 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LYS+ 34 52.90 +/- 9.88 0.000% * 0.0928% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1741 (2.12, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 7.75, residual support = 240.1: O T HB2 LYS+ 34 - HA LYS+ 34 2.63 +/- 0.14 99.989% * 99.9523% (0.91 10.0 10.00 7.75 240.12) = 100.000% kept HB2 LEU 28 - HA LYS+ 34 12.22 +/- 0.31 0.011% * 0.0279% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - HA LYS+ 34 26.69 +/- 1.29 0.000% * 0.0198% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1742 (2.01, 4.12, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.914, support = 7.43, residual support = 240.1: O T HB3 LYS+ 34 - HA LYS+ 34 2.98 +/- 0.08 99.528% * 98.9827% (0.91 10.0 10.00 7.43 240.12) = 100.000% kept HB ILE 9 - HA LYS+ 34 9.61 +/- 0.92 0.106% * 0.0938% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA LYS+ 34 8.94 +/- 0.51 0.143% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA LYS+ 34 10.77 +/- 1.26 0.059% * 0.0990% (0.91 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA LYS+ 34 9.63 +/- 0.89 0.103% * 0.0445% (0.41 1.0 1.00 0.02 0.02) = 0.000% T QG MET 96 - HA LYS+ 34 17.60 +/- 4.26 0.007% * 0.2474% (0.23 1.0 10.00 0.02 0.02) = 0.000% HB ILE 79 - HA LYS+ 34 12.20 +/- 0.74 0.023% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA LYS+ 34 18.66 +/- 4.90 0.011% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA LYS+ 34 14.52 +/- 0.87 0.008% * 0.0720% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA LYS+ 34 16.91 +/- 1.50 0.003% * 0.0916% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA LYS+ 34 19.85 +/- 5.27 0.005% * 0.0306% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA LYS+ 34 22.94 +/- 5.27 0.001% * 0.0861% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA LYS+ 34 17.12 +/- 0.96 0.003% * 0.0196% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA LYS+ 34 53.94 +/- 9.79 0.000% * 0.0522% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1743 (1.63, 4.12, 58.69 ppm): 13 chemical-shift based assignments, quality = 0.864, support = 8.05, residual support = 239.5: O HG2 LYS+ 34 - HA LYS+ 34 3.54 +/- 0.18 31.301% * 62.6336% (0.88 10.0 8.14 240.12) = 54.520% kept HD3 LYS+ 34 - HA LYS+ 34 2.98 +/- 0.69 67.895% * 23.9474% (0.85 1.0 7.99 240.12) = 45.215% kept HD3 LYS+ 33 - HA LYS+ 34 6.89 +/- 0.56 0.729% * 13.0206% (0.73 1.0 5.01 21.18) = 0.264% HB2 LEU 7 - HA LYS+ 34 11.62 +/- 0.82 0.022% * 0.0367% (0.52 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 34 18.94 +/- 5.77 0.029% * 0.0144% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 34 14.59 +/- 0.69 0.005% * 0.0496% (0.70 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LYS+ 34 15.81 +/- 0.57 0.004% * 0.0648% (0.91 1.0 0.02 0.02) = 0.000% HG LEU 7 - HA LYS+ 34 13.25 +/- 0.92 0.010% * 0.0244% (0.34 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HA LYS+ 34 19.15 +/- 3.25 0.002% * 0.0614% (0.87 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 34 20.07 +/- 1.18 0.001% * 0.0129% (0.18 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HA LYS+ 34 61.03 +/-11.24 0.000% * 0.0542% (0.76 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HA LYS+ 34 64.34 +/-11.63 0.000% * 0.0599% (0.85 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HA LYS+ 34 57.49 +/-10.44 0.000% * 0.0200% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.05 A, kept. Peak 1744 (1.75, 4.12, 58.69 ppm): 9 chemical-shift based assignments, quality = 0.91, support = 7.07, residual support = 237.2: T HD2 LYS+ 34 - HA LYS+ 34 3.48 +/- 0.64 56.946% * 82.1324% (0.92 10.00 7.12 240.12) = 98.729% kept T HD2 LYS+ 33 - HA LYS+ 34 7.01 +/- 0.88 2.123% * 16.2539% (0.18 10.00 4.93 21.18) = 0.728% kept HB2 LEU 37 - HA LYS+ 34 4.31 +/- 0.59 19.705% * 1.2911% (0.87 1.00 0.33 0.02) = 0.537% kept HG LEU 37 - HA LYS+ 34 4.33 +/- 0.73 21.158% * 0.0127% (0.14 1.00 0.02 0.02) = 0.006% QD1 LEU 71 - HA LYS+ 34 11.77 +/- 1.47 0.041% * 0.0686% (0.76 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 34 15.64 +/- 0.70 0.007% * 0.0820% (0.91 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA LYS+ 34 16.01 +/- 0.83 0.006% * 0.0737% (0.82 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA LYS+ 34 14.89 +/- 1.63 0.013% * 0.0144% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA LYS+ 34 35.84 +/- 7.78 0.000% * 0.0712% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.12 A, kept. Peak 1745 (3.04, 1.63, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.395, support = 5.91, residual support = 240.1: O HE2 LYS+ 34 - HG2 LYS+ 34 2.80 +/- 0.53 99.996% * 99.6785% (0.39 10.0 5.91 240.12) = 100.000% kept HD2 ARG+ 47 - HG2 LYS+ 34 19.10 +/- 1.10 0.003% * 0.0440% (0.17 1.0 0.02 0.02) = 0.000% HE2 LYS+ 58 - HG2 LYS+ 34 21.79 +/- 1.40 0.001% * 0.0686% (0.27 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HG2 LYS+ 34 22.08 +/- 2.56 0.001% * 0.0389% (0.15 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HG2 LYS+ 34 37.14 +/- 7.85 0.000% * 0.1699% (0.67 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1746 (4.11, 1.63, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 8.14, residual support = 240.1: O T HA LYS+ 34 - HG2 LYS+ 34 3.54 +/- 0.18 99.994% * 99.7791% (0.86 10.0 10.00 8.14 240.12) = 100.000% kept HA1 GLY 72 - HG2 LYS+ 34 18.20 +/- 0.85 0.006% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HG2 LYS+ 34 35.32 +/- 7.47 0.000% * 0.0495% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HG2 LYS+ 34 68.00 +/-12.23 0.000% * 0.0778% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HG2 LYS+ 34 57.94 +/-10.40 0.000% * 0.0157% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HG2 LYS+ 34 70.46 +/-12.50 0.000% * 0.0495% (0.43 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1747 (3.05, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 5.5, residual support = 240.1: O HE2 LYS+ 34 - HG3 LYS+ 34 2.87 +/- 0.58 99.981% * 99.0225% (0.60 10.0 1.00 5.50 240.12) = 100.000% kept T HD2 ARG+ 47 - HG3 LYS+ 34 18.71 +/- 1.09 0.003% * 0.5410% (0.33 1.0 10.00 0.02 0.02) = 0.000% HB2 ASN 12 - HG3 LYS+ 34 17.86 +/- 2.28 0.014% * 0.0285% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HE2 LYS+ 58 - HG3 LYS+ 34 22.56 +/- 1.51 0.001% * 0.2224% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB2 PHE 91 - HG3 LYS+ 34 21.31 +/- 2.61 0.001% * 0.0492% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HG3 LYS+ 34 36.72 +/- 7.67 0.000% * 0.1364% (0.83 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1748 (4.11, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 7.52, residual support = 240.1: O HA LYS+ 34 - HG3 LYS+ 34 2.44 +/- 0.38 99.999% * 99.7791% (0.86 10.0 7.52 240.12) = 100.000% kept HA1 GLY 72 - HG3 LYS+ 34 19.18 +/- 0.84 0.001% * 0.0283% (0.24 1.0 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 34 34.87 +/- 7.27 0.000% * 0.0495% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HG3 LYS+ 34 67.46 +/-12.11 0.000% * 0.0778% (0.67 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HG3 LYS+ 34 57.49 +/-10.12 0.000% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HG3 LYS+ 34 69.91 +/-12.38 0.000% * 0.0495% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.12, 1.63, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 5.61, residual support = 240.1: O HB2 LYS+ 34 - HG2 LYS+ 34 2.48 +/- 0.14 99.988% * 99.9523% (0.88 10.0 5.61 240.12) = 100.000% kept HB2 LEU 28 - HG2 LYS+ 34 11.73 +/- 0.82 0.012% * 0.0279% (0.24 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HG2 LYS+ 34 26.41 +/- 1.75 0.000% * 0.0198% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.99, 1.63, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 5.24, residual support = 240.1: O HB3 LYS+ 34 - HG2 LYS+ 34 2.52 +/- 0.17 98.465% * 98.9238% (0.46 10.0 5.24 240.12) = 99.998% kept HB3 MET 26 - HG2 LYS+ 34 6.56 +/- 0.79 0.388% * 0.1843% (0.86 1.0 0.02 0.02) = 0.001% HB2 LYS+ 33 - HG2 LYS+ 34 5.74 +/- 0.69 0.867% * 0.0706% (0.33 1.0 0.02 21.18) = 0.001% HG3 PRO 23 - HG2 LYS+ 34 7.18 +/- 0.72 0.212% * 0.0372% (0.17 1.0 0.02 0.02) = 0.000% HB ILE 9 - HG2 LYS+ 34 10.57 +/- 1.04 0.022% * 0.1292% (0.60 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 LYS+ 34 9.70 +/- 0.18 0.032% * 0.0372% (0.17 1.0 0.02 11.96) = 0.000% HB2 GLU- 19 - HG2 LYS+ 34 13.84 +/- 1.02 0.004% * 0.1736% (0.81 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HG2 LYS+ 34 12.81 +/- 1.76 0.008% * 0.0843% (0.39 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 LYS+ 34 17.82 +/- 1.11 0.001% * 0.1571% (0.74 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 LYS+ 34 17.17 +/- 1.38 0.001% * 0.0523% (0.24 1.0 0.02 0.02) = 0.000% QG MET 102 - HG2 LYS+ 34 24.03 +/- 5.37 0.000% * 0.1506% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1751 (1.99, 1.57, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.462, support = 4.86, residual support = 238.0: O HB3 LYS+ 34 - HG3 LYS+ 34 2.86 +/- 0.21 91.900% * 87.3060% (0.46 10.0 1.00 4.88 240.12) = 99.027% kept HB2 LYS+ 33 - HG3 LYS+ 34 4.81 +/- 1.10 7.458% * 10.5590% (0.33 1.0 1.00 3.39 21.18) = 0.972% kept HB3 MET 26 - HG3 LYS+ 34 7.76 +/- 0.85 0.267% * 0.1627% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB ILE 9 - HG3 LYS+ 34 10.46 +/- 1.16 0.056% * 0.1140% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG3 LYS+ 34 8.38 +/- 0.25 0.157% * 0.0328% (0.17 1.0 1.00 0.02 11.96) = 0.000% HG3 PRO 23 - HG3 LYS+ 34 8.76 +/- 0.72 0.130% * 0.0328% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HG2 PRO 17 - HG3 LYS+ 34 17.87 +/- 1.48 0.002% * 1.3861% (0.74 1.0 10.00 0.02 0.02) = 0.000% HG3 MET 46 - HG3 LYS+ 34 12.19 +/- 1.62 0.020% * 0.0744% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG3 LYS+ 34 14.46 +/- 1.40 0.007% * 0.1532% (0.81 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG3 LYS+ 34 17.29 +/- 1.63 0.002% * 0.0461% (0.24 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG3 LYS+ 34 23.55 +/- 5.31 0.001% * 0.1329% (0.70 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1752 (2.12, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 4.93, residual support = 240.1: O HB2 LYS+ 34 - HG3 LYS+ 34 2.78 +/- 0.23 100.000% *100.0000% (0.79 10.0 4.93 240.12) = 100.000% kept Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1753 (4.12, 2.12, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.964, support = 7.75, residual support = 240.1: O T HA LYS+ 34 - HB2 LYS+ 34 2.63 +/- 0.14 99.999% * 99.7789% (0.96 10.0 10.00 7.75 240.12) = 100.000% kept HA1 GLY 72 - HB2 LYS+ 34 18.06 +/- 0.72 0.001% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HB2 LYS+ 34 35.10 +/- 7.51 0.000% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HB2 LYS+ 34 67.81 +/-12.55 0.000% * 0.0866% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LYS+ 34 57.78 +/-10.61 0.000% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 LYS+ 34 70.27 +/-12.80 0.000% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1754 (4.12, 2.01, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 7.43, residual support = 240.1: O T HA LYS+ 34 - HB3 LYS+ 34 2.98 +/- 0.08 99.988% * 99.6856% (0.91 10.0 10.00 7.43 240.12) = 100.000% kept T HA LYS+ 34 - QG MET 96 17.60 +/- 4.26 0.007% * 0.0520% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB3 LYS+ 34 16.99 +/- 0.61 0.003% * 0.0597% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - QG MET 96 23.47 +/- 4.58 0.001% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 34 35.16 +/- 7.16 0.000% * 0.0235% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - QG MET 96 24.98 +/- 2.29 0.000% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LYS+ 34 57.83 +/-10.35 0.000% * 0.0396% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HB3 LYS+ 34 67.82 +/-12.26 0.000% * 0.1033% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 LYS+ 34 70.28 +/-12.56 0.000% * 0.0235% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - QG MET 96 53.43 +/- 7.57 0.000% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QG MET 96 45.72 +/- 4.42 0.000% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QG MET 96 55.74 +/- 7.64 0.000% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1757 (2.90, 1.72, 28.93 ppm): 16 chemical-shift based assignments, quality = 0.884, support = 3.59, residual support = 119.6: O HE3 LYS+ 33 - HD2 LYS+ 33 2.64 +/- 0.25 91.339% * 99.3685% (0.88 10.0 3.59 119.64) = 99.998% kept HB2 ASP- 30 - HD2 LYS+ 34 5.75 +/- 2.04 7.673% * 0.0148% (0.13 1.0 0.02 5.59) = 0.001% HB2 ASP- 30 - HD2 LYS+ 33 7.65 +/- 1.12 0.544% * 0.0748% (0.66 1.0 0.02 15.30) = 0.000% HE3 LYS+ 33 - HD2 LYS+ 34 8.80 +/- 2.08 0.403% * 0.0197% (0.17 1.0 0.02 21.18) = 0.000% HB3 TYR 100 - HD2 LYS+ 33 21.00 +/- 7.67 0.024% * 0.0257% (0.23 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 LYS+ 33 13.31 +/- 1.19 0.007% * 0.0748% (0.66 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 33 17.50 +/- 1.38 0.001% * 0.0748% (0.66 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 LYS+ 34 15.62 +/- 2.15 0.003% * 0.0148% (0.13 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 33 22.43 +/- 1.77 0.000% * 0.0974% (0.87 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 34 16.51 +/- 1.59 0.002% * 0.0148% (0.13 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 33 22.00 +/- 1.45 0.000% * 0.0625% (0.56 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 34 18.41 +/- 0.90 0.001% * 0.0193% (0.17 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 34 20.13 +/- 1.31 0.001% * 0.0124% (0.11 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 34 23.29 +/- 6.41 0.001% * 0.0051% (0.05 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 33 29.29 +/- 1.60 0.000% * 0.1009% (0.90 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 34 28.29 +/- 1.04 0.000% * 0.0200% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1758 (3.06, 1.75, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.845, support = 4.73, residual support = 240.1: O HE2 LYS+ 34 - HD2 LYS+ 34 2.83 +/- 0.25 99.418% * 99.6369% (0.85 10.0 4.73 240.12) = 100.000% kept HE2 LYS+ 34 - HD2 LYS+ 33 8.78 +/- 1.54 0.558% * 0.0197% (0.17 1.0 0.02 21.18) = 0.000% HB2 ASN 12 - HD2 LYS+ 34 18.25 +/- 2.25 0.004% * 0.0444% (0.38 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD2 LYS+ 34 18.82 +/- 1.21 0.001% * 0.0698% (0.59 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD2 LYS+ 33 14.74 +/- 1.81 0.007% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 33 17.02 +/- 3.65 0.005% * 0.0130% (0.11 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 34 21.56 +/- 2.72 0.001% * 0.0655% (0.56 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HD2 LYS+ 33 15.89 +/- 2.08 0.005% * 0.0088% (0.07 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 34 36.50 +/- 7.76 0.000% * 0.1070% (0.91 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 33 35.79 +/- 7.40 0.000% * 0.0212% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1760 (3.07, 1.63, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.18, residual support = 240.1: O HE2 LYS+ 34 - HD3 LYS+ 34 2.81 +/- 0.18 99.758% * 99.2284% (0.90 10.0 5.18 240.12) = 100.000% kept HE2 LYS+ 34 - HD3 LYS+ 33 8.42 +/- 1.21 0.220% * 0.0958% (0.87 1.0 0.02 21.18) = 0.000% HD2 ARG+ 47 - HD3 LYS+ 33 15.03 +/- 2.14 0.008% * 0.0924% (0.84 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HD3 LYS+ 33 16.28 +/- 2.48 0.006% * 0.0747% (0.68 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD3 LYS+ 33 17.33 +/- 3.66 0.004% * 0.0902% (0.82 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HD3 LYS+ 34 18.30 +/- 2.30 0.002% * 0.0774% (0.70 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD3 LYS+ 34 18.74 +/- 1.16 0.001% * 0.0958% (0.87 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD3 LYS+ 34 21.21 +/- 2.87 0.001% * 0.0934% (0.85 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD3 LYS+ 34 36.44 +/- 7.91 0.000% * 0.0774% (0.70 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD3 LYS+ 33 35.74 +/- 7.66 0.000% * 0.0747% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1761 (4.12, 1.75, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.909, support = 7.1, residual support = 238.1: T HA LYS+ 34 - HD2 LYS+ 34 3.48 +/- 0.64 95.507% * 83.2949% (0.92 10.00 7.12 240.12) = 99.080% kept T HA LYS+ 34 - HD2 LYS+ 33 7.01 +/- 0.88 4.481% * 16.4840% (0.18 10.00 4.93 21.18) = 0.920% kept HA1 GLY 72 - HD2 LYS+ 34 18.58 +/- 1.40 0.007% * 0.0313% (0.34 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HD2 LYS+ 33 20.15 +/- 1.48 0.003% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 34 34.74 +/- 7.41 0.000% * 0.0313% (0.34 1.00 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 33 33.76 +/- 7.25 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 34 67.35 +/-11.81 0.000% * 0.0723% (0.79 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 34 57.30 +/-10.04 0.000% * 0.0185% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 33 65.67 +/-12.44 0.000% * 0.0143% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 34 69.78 +/-12.09 0.000% * 0.0313% (0.34 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 33 56.13 +/-10.36 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 33 68.09 +/-12.84 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.15 A, kept. Peak 1762 (4.12, 1.63, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.866, support = 7.94, residual support = 236.0: T HA LYS+ 34 - HD3 LYS+ 34 2.98 +/- 0.69 98.049% * 50.7618% (0.87 10.00 7.99 240.12) = 98.121% kept T HA LYS+ 34 - HD3 LYS+ 33 6.89 +/- 0.56 1.946% * 48.9886% (0.84 10.00 5.01 21.18) = 1.879% kept HA1 GLY 72 - HD3 LYS+ 34 19.12 +/- 1.13 0.003% * 0.0304% (0.52 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HD3 LYS+ 33 19.83 +/- 1.88 0.002% * 0.0293% (0.50 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 33 33.69 +/- 7.55 0.000% * 0.0115% (0.20 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 34.63 +/- 7.57 0.000% * 0.0119% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 33 56.14 +/-10.56 0.000% * 0.0194% (0.33 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 33 65.67 +/-12.65 0.000% * 0.0508% (0.87 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 57.23 +/- 9.98 0.000% * 0.0201% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 67.21 +/-11.80 0.000% * 0.0526% (0.90 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 33 68.09 +/-13.05 0.000% * 0.0115% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 69.66 +/-12.06 0.000% * 0.0119% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.08 A, kept. Peak 1763 (7.72, 2.12, 32.16 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 9.08, residual support = 240.1: O HN LYS+ 34 - HB2 LYS+ 34 3.38 +/- 0.25 99.901% * 99.8650% (0.74 10.0 9.08 240.12) = 100.000% kept HN THR 42 - HB2 LYS+ 34 11.22 +/- 0.82 0.084% * 0.1091% (0.81 1.0 0.02 0.02) = 0.000% HN VAL 73 - HB2 LYS+ 34 14.86 +/- 0.74 0.015% * 0.0259% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1764 (8.05, 2.12, 32.16 ppm): 7 chemical-shift based assignments, quality = 0.931, support = 7.82, residual support = 99.6: HN LEU 35 - HB2 LYS+ 34 3.92 +/- 0.25 98.182% * 99.0267% (0.93 7.82 99.58) = 99.998% kept HN ASP- 30 - HB2 LYS+ 34 8.28 +/- 0.68 1.443% * 0.1277% (0.47 0.02 5.59) = 0.002% HN ASP- 44 - HB2 LYS+ 34 10.19 +/- 0.58 0.361% * 0.0985% (0.36 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 LYS+ 34 21.66 +/- 2.96 0.007% * 0.1905% (0.70 0.02 0.02) = 0.000% HN PHE 91 - HB2 LYS+ 34 21.24 +/- 1.95 0.005% * 0.2422% (0.89 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LYS+ 34 24.17 +/- 0.90 0.002% * 0.0519% (0.19 0.02 0.02) = 0.000% HN VAL 114 - HB2 LYS+ 34 53.83 +/-10.34 0.000% * 0.2624% (0.96 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.26 A, kept. Peak 1765 (7.72, 1.63, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 9.49, residual support = 240.1: HN LYS+ 34 - HG2 LYS+ 34 4.06 +/- 0.44 99.805% * 99.7158% (0.67 9.49 240.12) = 100.000% kept HN THR 42 - HG2 LYS+ 34 12.55 +/- 0.83 0.151% * 0.2298% (0.74 0.02 0.02) = 0.000% HN VAL 73 - HG2 LYS+ 34 15.01 +/- 0.87 0.044% * 0.0544% (0.17 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.33 A, kept. Peak 1766 (8.07, 1.63, 26.01 ppm): 7 chemical-shift based assignments, quality = 0.677, support = 7.52, residual support = 97.3: HN LEU 35 - HG2 LYS+ 34 5.49 +/- 0.15 85.707% * 86.1150% (0.67 7.68 99.58) = 97.567% kept HN ASP- 30 - HG2 LYS+ 34 7.67 +/- 0.88 14.019% * 13.1256% (0.86 0.91 5.59) = 2.432% kept HN LEU 71 - HG2 LYS+ 34 15.05 +/- 0.89 0.209% * 0.0653% (0.20 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 34 22.47 +/- 2.03 0.022% * 0.2450% (0.74 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 34 25.10 +/- 0.99 0.010% * 0.2130% (0.64 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 34 22.75 +/- 3.16 0.033% * 0.0581% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 34 53.99 +/-10.15 0.000% * 0.1779% (0.53 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.33 A, kept. Peak 1767 (7.73, 1.57, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.813, support = 8.82, residual support = 240.1: HN LYS+ 34 - HG3 LYS+ 34 3.56 +/- 0.71 99.816% * 99.8414% (0.81 8.82 240.12) = 100.000% kept HN THR 42 - HG3 LYS+ 34 11.22 +/- 0.84 0.184% * 0.1586% (0.57 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.10 A, kept. Peak 1768 (6.50, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.88, residual support = 62.2: QE TYR 22 - HG3 LYS+ 34 3.76 +/- 0.91 100.000% *100.0000% (0.79 5.88 62.22) = 100.000% kept Distance limit 4.94 A violated in 0 structures by 0.02 A, kept. Peak 1769 (6.50, 1.63, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.88, residual support = 62.2: T QE TYR 22 - HG2 LYS+ 34 2.72 +/- 0.67 100.000% *100.0000% (0.79 10.00 5.88 62.22) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.50, 2.01, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 7.91, residual support = 62.2: T QE TYR 22 - HB3 LYS+ 34 2.28 +/- 0.57 99.998% * 99.9479% (0.86 10.00 7.91 62.22) = 100.000% kept T QE TYR 22 - QG MET 96 16.87 +/- 3.19 0.002% * 0.0521% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1771 (7.73, 2.01, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 8.86, residual support = 240.1: O HN LYS+ 34 - HB3 LYS+ 34 2.24 +/- 0.10 99.900% * 99.9211% (0.89 10.0 8.86 240.12) = 100.000% kept HN THR 42 - HB3 LYS+ 34 11.20 +/- 0.76 0.007% * 0.0700% (0.62 1.0 0.02 0.02) = 0.000% HN THR 42 - QG MET 96 15.52 +/- 4.74 0.090% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 34 - QG MET 96 16.95 +/- 4.45 0.002% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1772 (6.50, 2.12, 32.16 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 5.36, residual support = 62.2: QE TYR 22 - HB2 LYS+ 34 2.47 +/- 0.47 100.000% *100.0000% (0.96 5.36 62.22) = 100.000% kept Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1773 (6.50, 1.75, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 5.88, residual support = 62.2: QE TYR 22 - HD2 LYS+ 34 3.32 +/- 0.40 99.638% * 99.9327% (0.82 5.88 62.22) = 100.000% kept QE TYR 22 - HD2 LYS+ 33 9.36 +/- 0.68 0.362% * 0.0673% (0.16 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1774 (7.73, 1.75, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 8.32, residual support = 233.9: HN LYS+ 34 - HD2 LYS+ 34 3.91 +/- 1.00 82.746% * 86.0842% (0.91 8.37 240.12) = 97.178% kept HN LYS+ 34 - HD2 LYS+ 33 5.91 +/- 0.63 14.979% * 13.8050% (0.18 6.78 21.18) = 2.821% kept HN THR 42 - HD2 LYS+ 33 8.53 +/- 1.11 2.010% * 0.0183% (0.08 0.02 0.02) = 0.001% HN THR 42 - HD2 LYS+ 34 11.93 +/- 1.24 0.265% * 0.0925% (0.41 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.15 A, kept. Peak 1775 (6.50, 3.06, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 4.95, residual support = 62.2: QE TYR 22 - HE2 LYS+ 34 4.60 +/- 0.93 100.000% *100.0000% (0.92 4.95 62.22) = 100.000% kept Distance limit 4.70 A violated in 1 structures by 0.27 A, kept. Peak 1776 (4.11, 3.06, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 6.61, residual support = 240.1: HA LYS+ 34 - HE2 LYS+ 34 3.94 +/- 0.75 99.989% * 99.3678% (0.89 6.61 240.12) = 100.000% kept HA1 GLY 72 - HE2 LYS+ 34 20.01 +/- 0.86 0.009% * 0.0777% (0.23 0.02 0.02) = 0.000% HA THR 106 - HE2 LYS+ 34 34.67 +/- 7.28 0.002% * 0.1640% (0.48 0.02 0.02) = 0.000% HA LYS+ 119 - HE2 LYS+ 34 67.27 +/-11.89 0.000% * 0.2264% (0.67 0.02 0.02) = 0.000% HA LYS+ 120 - HE2 LYS+ 34 69.71 +/-12.16 0.000% * 0.1640% (0.48 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.16 A, kept. Peak 1777 (0.90, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.508, support = 3.14, residual support = 23.6: QG1 VAL 39 - HB3 LEU 35 3.79 +/- 0.45 68.687% * 31.2475% (0.43 1.00 3.86 26.32) = 69.498% kept T QG2 THR 10 - HB3 LEU 35 5.48 +/- 1.23 16.278% * 29.7400% (0.65 10.00 0.24 2.90) = 15.676% kept QG2 VAL 38 - HB3 LEU 35 5.23 +/- 0.58 11.926% * 38.3763% (0.72 1.00 2.83 33.06) = 14.819% kept QD1 LEU 7 - HB3 LEU 35 8.09 +/- 0.93 1.137% * 0.0714% (0.19 1.00 0.02 0.02) = 0.003% QD1 LEU 37 - HB3 LEU 35 7.55 +/- 0.61 1.583% * 0.0442% (0.12 1.00 0.02 0.17) = 0.002% QG1 VAL 73 - HB3 LEU 35 9.49 +/- 0.81 0.361% * 0.1620% (0.43 1.00 0.02 0.02) = 0.002% QG1 VAL 97 - HB3 LEU 35 16.04 +/- 3.29 0.028% * 0.1620% (0.43 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 35 45.09 +/- 8.81 0.000% * 0.1966% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.06 A, kept. Peak 1778 (1.04, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.752, support = 0.244, residual support = 2.88: T QG2 THR 10 - HB3 LEU 35 5.48 +/- 1.23 19.841% * 98.6867% (0.76 10.00 0.24 2.90) = 99.483% kept QB ALA 81 - HB3 LEU 35 3.94 +/- 0.74 79.633% * 0.1253% (0.12 1.00 0.02 0.02) = 0.507% kept QD2 LEU 71 - HB3 LEU 35 11.41 +/- 0.91 0.214% * 0.4927% (0.46 1.00 0.02 0.02) = 0.005% QG2 THR 62 - HB3 LEU 35 12.06 +/- 1.93 0.225% * 0.2026% (0.19 1.00 0.02 0.02) = 0.002% HB3 LEU 50 - HB3 LEU 35 12.64 +/- 1.46 0.087% * 0.4927% (0.46 1.00 0.02 0.02) = 0.002% Distance limit 4.13 A violated in 1 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1779 (3.61, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.76, support = 3.75, residual support = 53.0: T HA LYS+ 32 - HB3 LEU 35 3.03 +/- 0.52 99.947% * 99.8548% (0.76 10.00 3.75 53.02) = 100.000% kept HD3 PRO 17 - HB3 LEU 35 13.13 +/- 0.95 0.032% * 0.0765% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 24 - HB3 LEU 35 13.46 +/- 0.91 0.021% * 0.0687% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1780 (3.62, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 3.88, residual support = 53.0: T HA LYS+ 32 - HB2 LEU 35 3.59 +/- 1.01 99.793% * 99.5161% (0.83 10.00 3.88 53.02) = 99.999% kept T HD3 PRO 17 - HB2 LEU 35 12.61 +/- 1.02 0.147% * 0.4472% (0.37 10.00 0.02 0.02) = 0.001% HA ALA 24 - HB2 LEU 35 13.63 +/- 1.16 0.060% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.09 A, kept. Peak 1781 (1.35, 4.27, 55.46 ppm): 24 chemical-shift based assignments, quality = 0.441, support = 6.31, residual support = 242.3: O HB3 LEU 35 - HA LEU 35 2.89 +/- 0.18 89.144% * 97.9100% (0.44 10.0 6.31 242.30) = 99.991% kept HB2 LYS+ 20 - HA LEU 35 5.76 +/- 0.81 1.856% * 0.1461% (0.66 1.0 0.02 0.02) = 0.003% HG2 LYS+ 20 - HA LEU 35 4.93 +/- 0.80 5.609% * 0.0377% (0.17 1.0 0.02 0.02) = 0.002% HB3 LEU 28 - HA LEU 71 6.64 +/- 1.34 1.413% * 0.1292% (0.58 1.0 0.02 2.73) = 0.002% QG2 THR 10 - HA LEU 35 6.88 +/- 1.10 0.804% * 0.0428% (0.19 1.0 0.02 2.90) = 0.000% HG LEU 28 - HA LEU 71 7.26 +/- 1.42 0.733% * 0.0413% (0.19 1.0 0.02 2.73) = 0.000% HB3 LYS+ 58 - HA LEU 71 9.01 +/- 1.31 0.145% * 0.0859% (0.39 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 35 10.17 +/- 1.23 0.060% * 0.1157% (0.52 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 71 9.31 +/- 1.45 0.132% * 0.0413% (0.19 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 71 11.61 +/- 0.62 0.024% * 0.1023% (0.46 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 71 41.52 +/-10.53 0.013% * 0.1266% (0.57 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 35 13.00 +/- 0.54 0.011% * 0.1461% (0.66 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 71 13.81 +/- 1.32 0.010% * 0.1266% (0.57 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 35 14.14 +/- 0.67 0.007% * 0.1432% (0.65 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 35 12.29 +/- 0.89 0.018% * 0.0467% (0.21 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LEU 71 16.51 +/- 1.18 0.003% * 0.1292% (0.58 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HA LEU 71 15.52 +/- 0.89 0.004% * 0.0866% (0.39 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 71 14.68 +/- 1.67 0.009% * 0.0379% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 35 17.47 +/- 1.37 0.002% * 0.0971% (0.44 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 35 18.86 +/- 0.99 0.001% * 0.0467% (0.21 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 71 18.26 +/- 1.04 0.002% * 0.0334% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 35 36.85 +/- 8.59 0.000% * 0.1432% (0.65 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 71 68.63 +/-11.89 0.000% * 0.0866% (0.39 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 35 63.66 +/-12.29 0.000% * 0.0979% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1782 (1.80, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.28, support = 6.04, residual support = 242.3: O T HB2 LEU 35 - HA LEU 35 2.64 +/- 0.25 66.333% * 49.3332% (0.28 10.0 10.00 6.17 242.30) = 68.200% kept O T HG LEU 35 - HA LEU 35 3.13 +/- 0.44 30.927% * 49.3332% (0.28 10.0 10.00 5.77 242.30) = 31.798% kept HB3 LYS+ 66 - HA LEU 71 5.50 +/- 1.49 2.270% * 0.0362% (0.21 1.0 1.00 0.02 50.98) = 0.002% HB3 MET 46 - HA LEU 35 7.87 +/- 0.56 0.096% * 0.0728% (0.41 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 35 7.49 +/- 0.90 0.149% * 0.0370% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 71 8.43 +/- 1.91 0.204% * 0.0186% (0.11 1.0 1.00 0.02 0.38) = 0.000% T HG LEU 35 - HA LEU 71 14.64 +/- 1.04 0.002% * 0.4364% (0.25 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 71 11.55 +/- 1.02 0.010% * 0.0644% (0.37 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 35 - HA LEU 71 15.87 +/- 0.92 0.001% * 0.4364% (0.25 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 35 16.27 +/- 0.81 0.001% * 0.0728% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 46 - HA LEU 71 16.26 +/- 1.09 0.001% * 0.0644% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 35 14.03 +/- 1.73 0.004% * 0.0210% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LEU 35 16.86 +/- 2.00 0.001% * 0.0409% (0.23 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 71 19.63 +/- 0.96 0.000% * 0.0328% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1783 (1.09, 1.82, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.126, support = 5.32, residual support = 169.0: O T HG3 LYS+ 32 - HG2 LYS+ 32 1.75 +/- 0.00 97.752% * 87.2202% (0.13 10.0 10.00 5.32 169.02) = 99.988% kept QB ALA 81 - HG LEU 35 4.59 +/- 1.22 1.878% * 0.2140% (0.31 1.0 1.00 0.02 0.02) = 0.005% T QG2 THR 10 - HG LEU 35 6.41 +/- 0.91 0.063% * 5.3390% (0.77 1.0 10.00 0.02 2.90) = 0.004% T HG3 LYS+ 32 - HG LEU 35 7.09 +/- 0.93 0.034% * 5.3940% (0.78 1.0 10.00 0.02 53.02) = 0.002% QG2 THR 11 - HG LEU 35 6.90 +/- 1.51 0.098% * 0.4358% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG LEU 35 6.62 +/- 1.31 0.081% * 0.3689% (0.53 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HG2 LYS+ 32 8.55 +/- 1.31 0.013% * 0.8633% (0.12 1.0 10.00 0.02 0.57) = 0.000% QB ALA 81 - HG2 LYS+ 32 6.25 +/- 1.42 0.079% * 0.0346% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HG2 LYS+ 32 10.72 +/- 0.87 0.002% * 0.0705% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG2 LYS+ 32 12.81 +/- 0.88 0.001% * 0.0596% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1784 (3.61, 0.60, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.02, residual support = 53.0: T HA LYS+ 32 - QD1 LEU 35 2.25 +/- 0.52 99.934% * 99.2408% (1.00 10.00 6.02 53.02) = 100.000% kept T HA ALA 24 - QD1 LEU 35 9.04 +/- 0.89 0.049% * 0.6832% (0.69 10.00 0.02 0.02) = 0.000% HD3 PRO 17 - QD1 LEU 35 11.07 +/- 0.62 0.017% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1785 (3.83, 0.60, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 1.32, residual support = 11.0: HA LEU 31 - QD1 LEU 35 4.01 +/- 0.67 98.670% * 92.3906% (0.65 1.32 11.00) = 99.972% kept HA1 GLY 64 - QD1 LEU 35 9.82 +/- 0.72 0.867% * 2.0919% (0.97 0.02 0.02) = 0.020% HD2 PRO 17 - QD1 LEU 35 10.99 +/- 0.70 0.450% * 1.6565% (0.76 0.02 0.02) = 0.008% QB SER 103 - QD1 LEU 35 21.08 +/- 4.24 0.012% * 1.8105% (0.84 0.02 0.02) = 0.000% QB SER 113 - QD1 LEU 35 39.42 +/- 7.99 0.001% * 2.0505% (0.95 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.11 A, kept. Peak 1786 (3.61, 0.74, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.962, support = 3.5, residual support = 51.0: HA LYS+ 32 - QD2 LEU 35 4.07 +/- 0.77 82.237% * 78.1354% (1.00 1.00 3.60 53.02) = 96.102% kept T HA LYS+ 32 - QG2 THR 10 6.61 +/- 1.32 12.409% * 20.9636% (0.08 10.00 1.19 0.57) = 3.890% kept HD3 PRO 17 - QD2 LEU 35 10.15 +/- 0.98 0.703% * 0.3326% (0.76 1.00 0.02 0.02) = 0.003% HA ALA 24 - QD2 LEU 35 9.92 +/- 1.23 0.501% * 0.2990% (0.69 1.00 0.02 0.02) = 0.002% HD3 PRO 17 - QG2 THR 10 8.50 +/- 1.47 4.099% * 0.0270% (0.06 1.00 0.02 0.02) = 0.002% T HA ALA 24 - QG2 THR 10 14.74 +/- 1.14 0.052% * 0.2424% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.03, 0.74, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.274, support = 2.61, residual support = 40.6: T HB ILE 9 - QD2 LEU 35 3.65 +/- 0.71 27.642% * 25.1883% (0.25 10.00 0.64 1.23) = 48.387% kept HB3 LYS+ 34 - QD2 LEU 35 4.19 +/- 1.16 20.830% * 25.6111% (0.38 1.00 4.33 99.58) = 37.074% kept T QB MET 18 - QG2 THR 10 6.27 +/- 1.16 4.409% * 25.4979% (0.08 10.00 5.59 19.97) = 7.813% kept HG3 MET 46 - QG2 THR 10 4.17 +/- 1.44 26.579% * 2.5817% (0.04 1.00 4.51 21.39) = 4.769% kept T HB ILE 9 - QG2 THR 10 5.79 +/- 0.73 1.701% * 6.3721% (0.02 10.00 5.80 62.77) = 0.753% kept T HB ILE 79 - QD2 LEU 35 5.68 +/- 1.00 3.291% * 2.9810% (0.95 10.00 0.02 0.02) = 0.682% kept QB MET 18 - QD2 LEU 35 4.43 +/- 1.01 14.060% * 0.3144% (1.00 1.00 0.02 0.02) = 0.307% T HB ILE 79 - QG2 THR 10 7.75 +/- 0.95 0.328% * 9.0632% (0.08 10.00 0.75 0.12) = 0.207% HG3 MET 46 - QD2 LEU 35 7.47 +/- 0.96 0.360% * 0.1413% (0.45 1.00 0.02 0.02) = 0.004% T HG3 GLU- 60 - QG2 THR 10 10.53 +/- 2.69 0.128% * 0.1653% (0.05 10.00 0.02 0.02) = 0.001% HG3 GLN 49 - QD2 LEU 35 11.03 +/- 1.28 0.044% * 0.2523% (0.80 1.00 0.02 0.02) = 0.001% HG3 GLN 49 - QG2 THR 10 7.76 +/- 1.32 0.450% * 0.0205% (0.06 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - QD2 LEU 35 11.88 +/- 1.67 0.030% * 0.2039% (0.65 1.00 0.02 0.02) = 0.000% T HB VAL 97 - QG2 THR 10 15.78 +/- 3.65 0.011% * 0.2505% (0.08 10.00 0.02 0.02) = 0.000% QG MET 96 - QD2 LEU 35 14.92 +/- 2.56 0.007% * 0.2981% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QD2 LEU 35 16.09 +/- 3.52 0.007% * 0.2981% (0.95 1.00 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 35 16.75 +/- 3.21 0.005% * 0.3089% (0.98 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 10 13.99 +/- 3.23 0.041% * 0.0242% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 THR 10 9.85 +/- 1.15 0.066% * 0.0096% (0.03 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 THR 10 15.95 +/- 3.80 0.007% * 0.0242% (0.08 1.00 0.02 0.02) = 0.000% QG MET 102 - QD2 LEU 35 19.83 +/- 4.41 0.003% * 0.0552% (0.18 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 THR 10 20.11 +/- 4.77 0.002% * 0.0045% (0.01 1.00 0.02 0.02) = 0.000% HB VAL 114 - QD2 LEU 35 45.76 +/- 8.96 0.000% * 0.3089% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 10 45.84 +/- 9.94 0.000% * 0.0250% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.02 A, kept. Peak 1788 (8.06, 0.60, 26.01 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 9.15, residual support = 242.3: HN LEU 35 - QD1 LEU 35 3.11 +/- 0.52 98.322% * 99.1899% (1.00 9.15 242.30) = 99.998% kept HN ASP- 30 - QD1 LEU 35 7.08 +/- 0.38 0.916% * 0.1317% (0.61 0.02 0.59) = 0.001% HN ASP- 44 - QD1 LEU 35 7.59 +/- 0.43 0.719% * 0.0604% (0.28 0.02 0.02) = 0.000% HN PHE 91 - QD1 LEU 35 14.71 +/- 1.34 0.015% * 0.2129% (0.98 0.02 0.02) = 0.000% HN LYS+ 92 - QD1 LEU 35 15.45 +/- 2.06 0.019% * 0.1317% (0.61 0.02 0.02) = 0.000% HN ASP- 54 - QD1 LEU 35 15.87 +/- 0.82 0.009% * 0.0604% (0.28 0.02 0.02) = 0.000% HN VAL 114 - QD1 LEU 35 45.22 +/- 9.00 0.000% * 0.2129% (0.98 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 1789 (7.75, 0.60, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 7.82, residual support = 99.6: HN LYS+ 34 - QD1 LEU 35 4.28 +/- 0.52 100.000% *100.0000% (0.73 7.82 99.58) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.12 A, kept. Peak 1790 (8.06, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.645, support = 8.54, residual support = 242.3: O HN LEU 35 - HA LEU 35 2.88 +/- 0.02 99.743% * 99.1914% (0.65 10.0 8.54 242.30) = 100.000% kept HN ASP- 30 - HA LEU 35 10.44 +/- 0.24 0.044% * 0.0876% (0.57 1.0 0.02 0.59) = 0.000% HN ASP- 44 - HA LEU 35 8.50 +/- 0.54 0.163% * 0.0142% (0.09 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HA LEU 71 11.58 +/- 0.95 0.027% * 0.0775% (0.50 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 15.66 +/- 0.73 0.004% * 0.0877% (0.57 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 71 14.93 +/- 1.71 0.007% * 0.0451% (0.29 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 18.38 +/- 2.04 0.002% * 0.1028% (0.67 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 35 19.17 +/- 2.90 0.004% * 0.0394% (0.26 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 22.47 +/- 4.02 0.001% * 0.0909% (0.59 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 71 22.78 +/- 4.90 0.001% * 0.0348% (0.23 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 22.51 +/- 1.07 0.000% * 0.0510% (0.33 1.0 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 71 18.56 +/- 1.16 0.002% * 0.0126% (0.08 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 58.77 +/-12.27 0.000% * 0.0775% (0.50 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 53.32 +/-10.73 0.000% * 0.0876% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.76, 4.27, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 7.89, residual support = 81.9: O HN GLU- 36 - HA LEU 35 3.47 +/- 0.03 89.324% * 90.9883% (0.47 10.0 7.88 81.68) = 98.875% kept HN LYS+ 34 - HA LEU 35 4.99 +/- 0.21 10.477% * 8.8280% (0.11 1.0 8.64 99.58) = 1.125% kept HN SER 45 - HA LEU 35 9.89 +/- 0.46 0.175% * 0.0452% (0.23 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HA LEU 71 17.57 +/- 0.78 0.006% * 0.0805% (0.41 1.0 0.02 0.02) = 0.000% HN LYS+ 34 - HA LEU 71 15.14 +/- 0.72 0.014% * 0.0181% (0.09 1.0 0.02 0.02) = 0.000% HN SER 45 - HA LEU 71 18.20 +/- 1.11 0.005% * 0.0400% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1792 (7.35, 4.27, 55.46 ppm): 10 chemical-shift based assignments, quality = 0.629, support = 6.4, residual support = 33.1: HN VAL 38 - HA LEU 35 3.25 +/- 0.17 98.873% * 98.1222% (0.63 6.40 33.06) = 99.997% kept HN THR 41 - HA LEU 35 7.42 +/- 0.44 0.762% * 0.2150% (0.44 0.02 0.26) = 0.002% HD22 ASN 12 - HA LEU 35 12.32 +/- 2.42 0.130% * 0.2980% (0.61 0.02 0.02) = 0.000% QE PHE 16 - HA LEU 35 10.37 +/- 1.08 0.121% * 0.2882% (0.59 0.02 0.02) = 0.000% HN THR 14 - HA LEU 35 10.65 +/- 1.04 0.107% * 0.0513% (0.11 0.02 0.02) = 0.000% HD22 ASN 12 - HA LEU 71 20.72 +/- 2.45 0.002% * 0.2636% (0.54 0.02 0.02) = 0.000% HN VAL 38 - HA LEU 71 20.24 +/- 0.71 0.002% * 0.2713% (0.56 0.02 0.02) = 0.000% QE PHE 16 - HA LEU 71 23.04 +/- 1.07 0.001% * 0.2549% (0.52 0.02 0.02) = 0.000% HN THR 41 - HA LEU 71 22.36 +/- 0.79 0.001% * 0.1901% (0.39 0.02 0.02) = 0.000% HN THR 14 - HA LEU 71 22.05 +/- 1.01 0.001% * 0.0453% (0.09 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1793 (7.76, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.431, support = 7.56, residual support = 83.7: HN GLU- 36 - HB2 LEU 35 3.88 +/- 0.37 84.918% * 57.2336% (0.45 7.49 81.68) = 88.937% kept HN LYS+ 34 - HB2 LEU 35 5.44 +/- 0.94 14.155% * 42.7067% (0.31 8.12 99.58) = 11.062% kept HN SER 45 - HB2 LEU 35 8.39 +/- 0.56 0.926% * 0.0597% (0.17 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 0 structures by 0.01 A, kept. Peak 1794 (8.06, 1.82, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 8.83, residual support = 242.3: O HN LEU 35 - HB2 LEU 35 3.13 +/- 0.60 99.230% * 99.6158% (0.94 10.0 8.83 242.30) = 100.000% kept HN ASP- 30 - HB2 LEU 35 9.97 +/- 1.01 0.104% * 0.0880% (0.83 1.0 0.02 0.59) = 0.000% HN ASP- 44 - HB2 LEU 35 7.62 +/- 0.57 0.641% * 0.0143% (0.13 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 LEU 35 16.63 +/- 1.88 0.009% * 0.1032% (0.98 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 LEU 35 17.66 +/- 2.48 0.014% * 0.0395% (0.37 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 35 20.84 +/- 1.09 0.002% * 0.0513% (0.48 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 35 53.47 +/-10.82 0.000% * 0.0880% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1795 (7.77, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.683, support = 7.85, residual support = 81.7: HN GLU- 36 - HB3 LEU 35 3.49 +/- 0.32 94.815% * 99.7764% (0.68 7.85 81.68) = 99.996% kept HN LEU 37 - HB3 LEU 35 5.87 +/- 0.15 4.415% * 0.0631% (0.17 0.02 0.17) = 0.003% HN SER 45 - HB3 LEU 35 7.91 +/- 0.72 0.770% * 0.1605% (0.43 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1796 (8.06, 1.35, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 9.15, residual support = 242.3: O HN LEU 35 - HB3 LEU 35 2.71 +/- 0.52 99.472% * 99.6158% (0.72 10.0 9.15 242.30) = 100.000% kept HN ASP- 44 - HB3 LEU 35 7.08 +/- 0.77 0.449% * 0.0143% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 LEU 35 9.39 +/- 0.55 0.072% * 0.0880% (0.64 1.0 0.02 0.59) = 0.000% HN PHE 91 - HB3 LEU 35 16.40 +/- 1.61 0.003% * 0.1032% (0.75 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HB3 LEU 35 17.34 +/- 2.36 0.003% * 0.0395% (0.29 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 LEU 35 21.00 +/- 0.86 0.001% * 0.0513% (0.37 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 35 53.39 +/-10.49 0.000% * 0.0880% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1797 (7.74, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.693, support = 7.2, residual support = 91.4: HN LYS+ 34 - HG LEU 35 5.15 +/- 1.12 41.532% * 92.2100% (0.76 7.58 99.58) = 89.611% kept HN LYS+ 34 - HG2 LYS+ 32 4.66 +/- 0.28 57.493% * 7.7218% (0.12 3.92 20.61) = 10.388% kept HN THR 42 - HG LEU 35 10.24 +/- 0.81 0.536% * 0.0587% (0.18 0.02 0.02) = 0.001% HN THR 42 - HG2 LYS+ 32 10.54 +/- 0.53 0.440% * 0.0095% (0.03 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.01 A, kept. Peak 1798 (8.07, 1.82, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.611, support = 8.21, residual support = 234.9: HN LEU 35 - HG LEU 35 3.37 +/- 0.87 70.119% * 84.7817% (0.63 8.37 242.30) = 96.581% kept HN ASP- 30 - HG2 LYS+ 32 4.35 +/- 0.32 22.670% * 7.1215% (0.13 3.39 17.71) = 2.623% kept HN LEU 35 - HG2 LYS+ 32 5.24 +/- 0.11 6.950% * 7.0400% (0.10 4.30 53.02) = 0.795% kept HN ASP- 30 - HG LEU 35 9.31 +/- 1.11 0.151% * 0.2598% (0.81 0.02 0.59) = 0.001% HN PHE 91 - HG LEU 35 17.93 +/- 2.12 0.007% * 0.2214% (0.69 0.02 0.02) = 0.000% HN LEU 71 - HG LEU 35 14.13 +/- 0.97 0.018% * 0.0590% (0.18 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 32 16.59 +/- 2.59 0.016% * 0.0358% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HG LEU 35 20.00 +/- 1.30 0.003% * 0.1925% (0.60 0.02 0.02) = 0.000% HN LEU 71 - HG2 LYS+ 32 12.35 +/- 0.78 0.046% * 0.0095% (0.03 0.02 0.02) = 0.000% HN LYS+ 92 - HG LEU 35 18.78 +/- 2.58 0.004% * 0.0525% (0.16 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 32 17.16 +/- 3.68 0.014% * 0.0085% (0.03 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 32 21.72 +/- 0.85 0.001% * 0.0311% (0.10 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 35 54.27 +/-10.78 0.000% * 0.1608% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 53.59 +/- 9.96 0.000% * 0.0260% (0.08 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1799 (8.73, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.129, support = 9.13, residual support = 166.4: HN LYS+ 32 - HG2 LYS+ 32 1.95 +/- 0.43 99.036% * 26.3469% (0.12 9.25 169.02) = 97.725% kept HN LYS+ 32 - HG LEU 35 5.69 +/- 1.02 0.829% * 73.1904% (0.71 4.15 53.02) = 2.273% kept HN LYS+ 20 - HG LEU 35 7.00 +/- 1.20 0.133% * 0.3983% (0.81 0.02 0.02) = 0.002% HN LYS+ 20 - HG2 LYS+ 32 12.83 +/- 0.92 0.002% * 0.0644% (0.13 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1800 (8.73, 0.60, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.95, residual support = 53.0: HN LYS+ 32 - QD1 LEU 35 3.89 +/- 0.42 88.367% * 99.4319% (0.87 3.96 53.02) = 99.925% kept HN LYS+ 20 - QD1 LEU 35 6.04 +/- 0.83 11.633% * 0.5681% (0.98 0.02 0.02) = 0.075% Distance limit 4.76 A violated in 0 structures by 0.01 A, kept. Peak 1801 (6.50, 0.74, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.53, residual support = 12.3: T QE TYR 22 - QD2 LEU 35 2.20 +/- 0.59 99.863% * 99.9190% (0.99 10.00 3.53 12.33) = 100.000% kept T QE TYR 22 - QG2 THR 10 8.18 +/- 0.46 0.137% * 0.0810% (0.08 10.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1802 (7.33, 0.74, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.775, support = 4.3, residual support = 29.9: HN VAL 38 - QD2 LEU 35 4.64 +/- 0.36 16.457% * 67.4357% (0.92 4.33 33.06) = 82.022% kept HN THR 14 - QG2 THR 10 4.12 +/- 1.65 51.136% * 2.9583% (0.04 4.11 6.26) = 11.181% kept HD22 ASN 12 - QG2 THR 10 4.86 +/- 1.11 23.638% * 3.0580% (0.04 4.99 38.97) = 5.343% kept HN THR 41 - QD2 LEU 35 7.93 +/- 0.53 0.623% * 23.6025% (0.99 1.41 0.26) = 1.086% kept HN VAL 38 - QG2 THR 10 7.66 +/- 1.40 1.426% * 1.5771% (0.07 1.25 0.02) = 0.166% HN THR 41 - QG2 THR 10 6.95 +/- 1.84 3.602% * 0.5699% (0.08 0.42 0.02) = 0.152% QE PHE 16 - QG2 THR 10 8.09 +/- 1.51 1.174% * 0.3315% (0.03 0.59 0.02) = 0.029% HD22 ASN 12 - QD2 LEU 35 10.46 +/- 2.20 0.853% * 0.1511% (0.45 0.02 0.02) = 0.010% HN THR 14 - QD2 LEU 35 9.04 +/- 1.18 0.512% * 0.1773% (0.53 0.02 0.02) = 0.007% QE PHE 16 - QD2 LEU 35 8.70 +/- 1.19 0.579% * 0.1386% (0.41 0.02 0.02) = 0.006% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1803 (7.75, 0.74, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.414, support = 8.37, residual support = 93.3: HN LYS+ 34 - QD2 LEU 35 4.71 +/- 1.09 45.450% * 65.4258% (0.49 8.59 99.58) = 65.035% kept HN GLU- 36 - QD2 LEU 35 4.58 +/- 0.41 46.264% * 34.5548% (0.28 7.95 81.68) = 34.964% kept HN GLU- 36 - QG2 THR 10 7.10 +/- 1.53 7.031% * 0.0071% (0.02 0.02 0.23) = 0.001% HN LYS+ 34 - QG2 THR 10 9.15 +/- 1.34 1.255% * 0.0123% (0.04 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 1804 (8.06, 0.74, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 9.42, residual support = 242.3: HN LEU 35 - QD2 LEU 35 3.30 +/- 0.82 94.071% * 99.0045% (1.00 9.42 242.30) = 99.996% kept HN ASP- 44 - QG2 THR 10 7.63 +/- 1.60 1.933% * 0.1335% (0.02 0.56 0.33) = 0.003% HN ASP- 30 - QD2 LEU 35 8.56 +/- 0.99 0.370% * 0.1278% (0.61 0.02 0.59) = 0.001% HN ASP- 44 - QD2 LEU 35 8.40 +/- 0.53 0.666% * 0.0586% (0.28 0.02 0.02) = 0.000% HN LEU 35 - QG2 THR 10 7.39 +/- 1.22 1.808% * 0.0171% (0.08 0.02 2.90) = 0.000% HN PHE 91 - QG2 THR 10 10.84 +/- 2.33 0.691% * 0.0168% (0.08 0.02 0.02) = 0.000% HN PHE 91 - QD2 LEU 35 15.58 +/- 1.73 0.027% * 0.2066% (0.98 0.02 0.02) = 0.000% HN LYS+ 92 - QD2 LEU 35 16.25 +/- 2.46 0.033% * 0.1278% (0.61 0.02 0.02) = 0.000% HN LYS+ 92 - QG2 THR 10 12.31 +/- 2.51 0.274% * 0.0104% (0.05 0.02 0.02) = 0.000% HN ASP- 30 - QG2 THR 10 11.92 +/- 1.29 0.101% * 0.0104% (0.05 0.02 0.02) = 0.000% HN ASP- 54 - QD2 LEU 35 16.94 +/- 0.84 0.009% * 0.0586% (0.28 0.02 0.02) = 0.000% HN ASP- 54 - QG2 THR 10 15.97 +/- 1.78 0.017% * 0.0048% (0.02 0.02 0.02) = 0.000% HN VAL 114 - QD2 LEU 35 44.96 +/- 9.16 0.000% * 0.2066% (0.98 0.02 0.02) = 0.000% HN VAL 114 - QG2 THR 10 45.12 +/-10.12 0.000% * 0.0168% (0.08 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.07 A, kept. Peak 1805 (8.31, 0.74, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.902, support = 3.78, residual support = 24.4: HN VAL 39 - QD2 LEU 35 5.30 +/- 0.60 21.743% * 92.1601% (0.98 3.86 26.32) = 91.699% kept HN ASP- 83 - QG2 THR 10 4.09 +/- 1.04 65.861% * 2.1578% (0.03 3.20 3.46) = 6.503% kept HN VAL 39 - QG2 THR 10 6.31 +/- 1.60 10.466% * 3.7124% (0.08 1.92 1.94) = 1.778% kept HN LEU 28 - QD2 LEU 35 9.94 +/- 0.99 0.534% * 0.4613% (0.95 0.02 0.02) = 0.011% HN ASP- 83 - QD2 LEU 35 9.60 +/- 1.43 0.886% * 0.1663% (0.34 0.02 0.02) = 0.007% HN GLN 56 - QD2 LEU 35 16.13 +/- 0.73 0.026% * 0.4073% (0.84 0.02 0.02) = 0.000% HN GLU- 3 - QD2 LEU 35 13.32 +/- 1.00 0.086% * 0.0854% (0.18 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 10 12.93 +/- 1.26 0.162% * 0.0374% (0.08 0.02 0.02) = 0.000% HN GLU- 101 - QD2 LEU 35 19.98 +/- 4.62 0.035% * 0.1663% (0.34 0.02 0.02) = 0.000% HN MET 102 - QD2 LEU 35 21.26 +/- 4.90 0.015% * 0.3155% (0.65 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 10 14.52 +/- 1.85 0.103% * 0.0330% (0.07 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 20.00 +/- 4.75 0.041% * 0.0135% (0.03 0.02 0.02) = 0.000% HN MET 102 - QG2 THR 10 21.39 +/- 5.36 0.018% * 0.0256% (0.05 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 35 22.77 +/- 4.73 0.007% * 0.0660% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 19.13 +/- 0.95 0.011% * 0.0069% (0.01 0.02 0.02) = 0.000% HN SER 103 - QG2 THR 10 23.02 +/- 5.30 0.007% * 0.0054% (0.01 0.02 0.02) = 0.000% HN ASP- 112 - QD2 LEU 35 41.04 +/- 8.88 0.000% * 0.1663% (0.34 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 41.38 +/- 9.53 0.000% * 0.0135% (0.03 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.04 A, kept. Peak 1806 (0.98, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 7.45, residual support = 51.1: QG2 VAL 43 - HB2 GLU- 36 2.01 +/- 0.43 90.647% * 91.2206% (0.84 7.49 51.15) = 99.167% kept QG1 VAL 43 - HB2 GLU- 36 3.57 +/- 0.76 8.426% * 8.2183% (0.25 2.24 51.15) = 0.831% kept QG2 THR 41 - HB2 GLU- 36 5.68 +/- 0.85 0.507% * 0.2495% (0.86 0.02 23.51) = 0.002% QG2 THR 10 - HB2 GLU- 36 7.44 +/- 1.86 0.192% * 0.2594% (0.89 0.02 0.23) = 0.001% QG1 VAL 38 - HB2 GLU- 36 6.37 +/- 0.44 0.228% * 0.0522% (0.18 0.02 16.37) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1807 (4.62, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 4.6, residual support = 31.3: HA THR 42 - HG2 GLU- 36 4.41 +/- 0.28 99.835% * 99.1149% (0.90 4.60 31.32) = 100.000% kept HA PRO 17 - HG2 GLU- 36 14.20 +/- 1.34 0.126% * 0.1163% (0.24 0.02 0.02) = 0.000% HA ASP- 15 - HG2 GLU- 36 17.44 +/- 1.52 0.036% * 0.1750% (0.37 0.02 0.02) = 0.000% HA ASP- 105 - HG2 GLU- 36 30.69 +/- 6.65 0.003% * 0.0817% (0.17 0.02 0.02) = 0.000% HA TRP 117 - HG2 GLU- 36 60.52 +/-11.32 0.000% * 0.4305% (0.90 0.02 0.02) = 0.000% HA ASP- 112 - HG2 GLU- 36 47.95 +/- 9.74 0.000% * 0.0817% (0.17 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 1 structures by 0.26 A, kept. Peak 1808 (4.62, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 4.42, residual support = 31.3: HA THR 42 - HG3 GLU- 36 3.73 +/- 0.71 99.887% * 99.2167% (0.98 4.42 31.32) = 100.000% kept HA PRO 17 - HG3 GLU- 36 14.15 +/- 1.22 0.087% * 0.1849% (0.40 0.02 0.02) = 0.000% HA ASP- 15 - HG3 GLU- 36 16.86 +/- 1.45 0.026% * 0.2546% (0.55 0.02 0.02) = 0.000% HA TRP 117 - HG3 GLU- 36 60.39 +/-11.39 0.000% * 0.3437% (0.75 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 2 structures by 0.20 A, kept. Peak 1809 (4.62, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 3.22, residual support = 31.3: HA THR 42 - HB2 GLU- 36 3.57 +/- 0.54 99.926% * 98.7400% (0.84 3.22 31.32) = 100.000% kept HA PRO 17 - HB2 GLU- 36 13.33 +/- 1.18 0.056% * 0.1655% (0.23 0.02 0.02) = 0.000% HA ASP- 15 - HB2 GLU- 36 16.47 +/- 1.43 0.017% * 0.2491% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB2 GLU- 36 30.98 +/- 6.24 0.001% * 0.1163% (0.16 0.02 0.02) = 0.000% HA TRP 117 - HB2 GLU- 36 60.75 +/-11.23 0.000% * 0.6128% (0.84 0.02 0.02) = 0.000% HA ASP- 112 - HB2 GLU- 36 48.27 +/- 9.49 0.000% * 0.1163% (0.16 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1810 (1.76, 3.94, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.43, support = 0.0199, residual support = 54.4: HB2 LEU 37 - HA GLU- 36 5.75 +/- 0.21 90.105% * 9.0680% (0.41 0.02 60.73) = 87.905% kept HD2 LYS+ 34 - HA GLU- 36 9.05 +/- 0.70 6.616% * 12.2405% (0.56 0.02 11.96) = 8.712% kept QD1 LEU 71 - HA GLU- 36 13.42 +/- 1.60 0.711% * 15.8751% (0.73 0.02 0.02) = 1.215% kept HD2 LYS+ 20 - HA GLU- 36 11.83 +/- 0.89 1.309% * 5.4635% (0.25 0.02 0.02) = 0.769% kept HB2 LEU 61 - HA GLU- 36 14.08 +/- 2.19 0.688% * 8.4268% (0.39 0.02 0.02) = 0.624% kept QB ARG+ 78 - HA GLU- 36 15.09 +/- 1.01 0.304% * 15.4574% (0.71 0.02 0.02) = 0.506% kept HB3 LEU 71 - HA GLU- 36 17.11 +/- 0.79 0.140% * 12.8253% (0.59 0.02 0.02) = 0.193% HB3 LYS+ 66 - HA GLU- 36 18.42 +/- 2.18 0.120% * 4.9436% (0.23 0.02 0.02) = 0.064% QB LYS+ 109 - HA GLU- 36 35.31 +/- 7.68 0.007% * 15.6997% (0.72 0.02 0.02) = 0.011% Distance limit 3.10 A violated in 20 structures by 2.55 A, eliminated. Peak unassigned. Peak 1811 (0.95, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.354, support = 6.44, residual support = 50.4: QG2 VAL 43 - HA GLU- 36 2.52 +/- 0.64 83.672% * 81.5537% (0.36 6.53 51.15) = 97.839% kept QG2 THR 41 - HA GLU- 36 4.53 +/- 0.78 9.986% * 11.5142% (0.11 2.91 23.51) = 1.649% kept QG2 THR 10 - HA GLU- 36 5.91 +/- 1.91 6.005% * 5.9481% (0.70 0.24 0.23) = 0.512% kept QD1 LEU 37 - HA GLU- 36 6.64 +/- 0.42 0.336% * 0.0791% (0.11 0.02 60.73) = 0.000% HG LEU 57 - HA GLU- 36 18.83 +/- 0.99 0.001% * 0.4600% (0.66 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 36 22.22 +/- 1.03 0.000% * 0.4449% (0.63 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1812 (0.88, 3.94, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.385, support = 4.56, residual support = 46.0: QD2 LEU 37 - HA GLU- 36 5.51 +/- 0.79 31.763% * 61.9740% (0.36 5.67 60.73) = 69.108% kept QG2 VAL 38 - HA GLU- 36 5.78 +/- 0.36 21.747% * 32.1670% (0.41 2.53 16.37) = 24.558% kept QG2 THR 10 - HA GLU- 36 5.91 +/- 1.91 41.487% * 4.3349% (0.58 0.24 0.23) = 6.314% kept QD1 ILE 9 - HA GLU- 36 7.88 +/- 0.77 3.521% * 0.0888% (0.14 0.02 0.02) = 0.011% QD1 LEU 7 - HA GLU- 36 11.66 +/- 0.91 0.325% * 0.4330% (0.71 0.02 0.02) = 0.005% QG1 VAL 84 - HA GLU- 36 9.75 +/- 0.57 0.860% * 0.0692% (0.11 0.02 0.02) = 0.002% QD1 LEU 68 - HA GLU- 36 11.97 +/- 0.61 0.241% * 0.1845% (0.30 0.02 0.02) = 0.002% QD1 LEU 50 - HA GLU- 36 15.20 +/- 0.98 0.057% * 0.3593% (0.59 0.02 0.02) = 0.001% QG1 VAL 114 - HA GLU- 36 44.04 +/- 8.52 0.000% * 0.3892% (0.63 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 4 structures by 0.50 A, kept. Peak 1813 (0.70, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.253, support = 0.233, residual support = 0.225: QG2 THR 10 - HA GLU- 36 5.91 +/- 1.91 83.749% * 45.9332% (0.24 0.24 0.23) = 95.643% kept QG1 VAL 82 - HA GLU- 36 9.69 +/- 0.50 10.474% * 10.7601% (0.68 0.02 0.02) = 2.802% kept QD1 ILE 79 - HA GLU- 36 11.24 +/- 1.00 3.498% * 10.7601% (0.68 0.02 0.02) = 0.936% kept QG2 VAL 73 - HA GLU- 36 12.93 +/- 0.82 1.404% * 11.0264% (0.69 0.02 0.02) = 0.385% QD1 LEU 57 - HA GLU- 36 15.53 +/- 0.79 0.544% * 10.7601% (0.68 0.02 0.02) = 0.146% QG2 VAL 4 - HA GLU- 36 16.81 +/- 0.55 0.331% * 10.7601% (0.68 0.02 0.02) = 0.089% Distance limit 4.35 A violated in 11 structures by 1.46 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1814 (0.97, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.825, support = 6.99, residual support = 45.4: QG2 VAL 43 - HB3 GLU- 36 2.74 +/- 0.63 85.238% * 38.1003% (0.89 1.00 8.14 51.15) = 79.218% kept T QG2 THR 41 - HB3 GLU- 36 4.56 +/- 0.80 13.797% * 61.7446% (0.59 10.00 2.61 23.51) = 20.780% kept QG2 THR 10 - HB3 GLU- 36 7.39 +/- 1.99 0.963% * 0.0931% (0.88 1.00 0.02 0.23) = 0.002% HG LEU 57 - HB3 GLU- 36 19.94 +/- 0.97 0.001% * 0.0326% (0.31 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 GLU- 36 23.41 +/- 1.06 0.000% * 0.0295% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1815 (4.18, 1.97, 30.22 ppm): 9 chemical-shift based assignments, quality = 0.688, support = 0.0199, residual support = 59.6: HA LEU 37 - HB3 GLU- 36 4.85 +/- 0.33 97.915% * 13.0800% (0.69 0.02 60.73) = 98.137% kept HA THR 85 - HB3 GLU- 36 11.68 +/- 1.14 0.650% * 14.2959% (0.76 0.02 0.02) = 0.712% kept HB THR 14 - HB3 GLU- 36 11.89 +/- 1.83 0.666% * 11.7566% (0.62 0.02 0.02) = 0.600% kept HA VAL 84 - HB3 GLU- 36 12.13 +/- 0.57 0.457% * 8.3309% (0.44 0.02 0.02) = 0.292% HA GLU- 98 - HB3 GLU- 36 18.80 +/- 5.26 0.189% * 9.6899% (0.51 0.02 0.02) = 0.140% HA GLU- 89 - HB3 GLU- 36 16.36 +/- 2.10 0.106% * 13.0800% (0.69 0.02 0.02) = 0.106% HA1 GLY 76 - HB3 GLU- 36 22.85 +/- 1.04 0.010% * 9.6899% (0.51 0.02 0.02) = 0.008% HA THR 2 - HB3 GLU- 36 24.11 +/- 0.73 0.007% * 9.0047% (0.48 0.02 0.02) = 0.005% HA LYS+ 118 - HB3 GLU- 36 62.97 +/-11.74 0.000% * 11.0720% (0.59 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 20 structures by 1.57 A, eliminated. Peak unassigned. Peak 1816 (4.20, 2.17, 30.22 ppm): 12 chemical-shift based assignments, quality = 0.202, support = 5.73, residual support = 60.7: T HA LEU 37 - HB2 GLU- 36 5.40 +/- 0.17 94.488% * 96.7117% (0.20 10.00 5.73 60.73) = 99.989% kept HA THR 85 - HB2 GLU- 36 12.44 +/- 1.34 0.851% * 0.4010% (0.84 1.00 0.02 0.02) = 0.004% HB THR 85 - HB2 GLU- 36 10.52 +/- 1.73 3.003% * 0.1083% (0.23 1.00 0.02 0.02) = 0.004% T HA GLU- 89 - HB2 GLU- 36 16.83 +/- 2.13 0.151% * 0.9671% (0.20 10.00 0.02 0.02) = 0.002% HB THR 14 - HB2 GLU- 36 12.28 +/- 1.75 1.068% * 0.0761% (0.16 1.00 0.02 0.02) = 0.001% HA LYS+ 92 - HB2 GLU- 36 16.85 +/- 3.37 0.195% * 0.2459% (0.51 1.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 GLU- 36 19.47 +/- 5.16 0.193% * 0.2459% (0.51 1.00 0.02 0.02) = 0.001% HA1 GLY 76 - HB2 GLU- 36 21.79 +/- 0.94 0.023% * 0.4334% (0.90 1.00 0.02 0.02) = 0.000% HA THR 2 - HB2 GLU- 36 22.62 +/- 0.75 0.018% * 0.4306% (0.90 1.00 0.02 0.02) = 0.000% HB THR 2 - HB2 GLU- 36 24.80 +/- 1.48 0.011% * 0.2459% (0.51 1.00 0.02 0.02) = 0.000% HA ALA 116 - HB2 GLU- 36 58.37 +/-10.83 0.000% * 0.0670% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 GLU- 36 63.28 +/-11.70 0.000% * 0.0670% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 13 structures by 0.99 A, kept. Peak 1817 (1.75, 2.76, 37.66 ppm): 9 chemical-shift based assignments, quality = 0.748, support = 5.17, residual support = 60.7: HB2 LEU 37 - HG2 GLU- 36 3.45 +/- 0.64 96.305% * 92.4673% (0.75 1.00 5.17 60.73) = 99.982% kept HD2 LYS+ 34 - HG2 GLU- 36 7.02 +/- 1.08 3.506% * 0.4317% (0.90 1.00 0.02 11.96) = 0.017% T QB ARG+ 78 - HG2 GLU- 36 17.30 +/- 1.09 0.010% * 4.6658% (0.98 10.00 0.02 0.02) = 0.001% QD1 LEU 71 - HG2 GLU- 36 13.62 +/- 1.68 0.048% * 0.4584% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG2 GLU- 36 18.19 +/- 1.77 0.012% * 0.8189% (0.17 10.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG2 GLU- 36 12.35 +/- 1.17 0.081% * 0.0925% (0.19 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 GLU- 36 15.31 +/- 2.01 0.028% * 0.1595% (0.33 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 GLU- 36 17.77 +/- 0.96 0.009% * 0.4423% (0.93 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 GLU- 36 34.89 +/- 7.57 0.000% * 0.4635% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.14 A, kept. Peak 1818 (1.75, 2.20, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.904, support = 4.36, residual support = 60.7: HB2 LEU 37 - HG3 GLU- 36 3.56 +/- 0.53 91.706% * 97.5493% (0.90 4.36 60.73) = 99.987% kept HD2 LYS+ 33 - HG3 GLU- 36 6.78 +/- 1.22 7.147% * 0.0849% (0.17 0.02 4.27) = 0.007% HD2 LYS+ 34 - HG3 GLU- 36 8.25 +/- 1.34 1.085% * 0.4834% (0.98 0.02 11.96) = 0.006% QD1 LEU 71 - HG3 GLU- 36 14.54 +/- 1.65 0.029% * 0.4203% (0.85 0.02 0.02) = 0.000% QB ARG+ 78 - HG3 GLU- 36 17.71 +/- 0.97 0.008% * 0.4473% (0.90 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 GLU- 36 18.83 +/- 0.94 0.005% * 0.4845% (0.98 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 GLU- 36 16.05 +/- 2.14 0.019% * 0.0959% (0.19 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 GLU- 36 34.91 +/- 7.54 0.001% * 0.4345% (0.88 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 1 structures by 0.20 A, kept. Peak 1819 (0.99, 2.20, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.734, support = 5.51, residual support = 37.9: T QG2 THR 41 - HG3 GLU- 36 5.79 +/- 1.06 14.787% * 72.0558% (0.93 10.00 3.01 23.51) = 46.992% kept QG2 VAL 43 - HG3 GLU- 36 4.15 +/- 0.48 57.113% * 18.3163% (0.55 1.00 8.49 51.15) = 46.137% kept QG1 VAL 43 - HG3 GLU- 36 5.01 +/- 0.66 20.714% * 6.6418% (0.63 1.00 2.70 51.15) = 6.068% kept QG1 VAL 38 - HG3 GLU- 36 5.98 +/- 0.50 6.312% * 2.8728% (0.52 1.00 1.43 16.37) = 0.800% kept QG2 THR 10 - HG3 GLU- 36 8.75 +/- 1.81 1.042% * 0.0755% (0.97 1.00 0.02 0.23) = 0.003% QG2 THR 62 - HG3 GLU- 36 15.69 +/- 1.90 0.029% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 106 - HG3 GLU- 36 29.31 +/- 6.31 0.004% * 0.0260% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.06 A, kept. Peak 1820 (0.98, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.743, support = 8.4, residual support = 49.7: QG2 VAL 43 - HG2 GLU- 36 3.76 +/- 0.60 72.137% * 52.3812% (0.75 8.87 51.15) = 91.552% kept QG2 THR 41 - HG2 GLU- 36 6.60 +/- 0.99 5.136% * 32.0958% (0.98 4.15 23.51) = 3.994% kept QG1 VAL 43 - HG2 GLU- 36 5.02 +/- 0.76 15.124% * 9.5437% (0.44 2.76 51.15) = 3.497% kept QG1 VAL 38 - HG2 GLU- 36 5.73 +/- 0.67 6.787% * 5.7961% (0.33 2.20 16.37) = 0.953% kept QG2 THR 10 - HG2 GLU- 36 8.87 +/- 1.78 0.812% * 0.1526% (0.97 0.02 0.23) = 0.003% QG2 THR 106 - HG2 GLU- 36 29.30 +/- 6.29 0.004% * 0.0306% (0.19 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.03 A, kept. Peak 1821 (7.33, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.599, support = 6.25, residual support = 20.8: HN THR 41 - HA GLU- 36 3.39 +/- 0.33 67.617% * 43.0175% (0.68 4.68 23.51) = 62.076% kept HN VAL 38 - HA GLU- 36 3.90 +/- 0.19 31.316% * 56.7421% (0.47 8.82 16.37) = 37.923% kept HD22 ASN 12 - HA GLU- 36 10.27 +/- 2.46 0.843% * 0.0394% (0.14 0.02 0.02) = 0.001% HN THR 14 - HA GLU- 36 9.63 +/- 1.17 0.166% * 0.1662% (0.61 0.02 0.02) = 0.001% QE PHE 16 - HA GLU- 36 11.43 +/- 1.54 0.058% * 0.0348% (0.13 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1822 (7.76, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.569, support = 6.58, residual support = 132.2: O HN GLU- 36 - HA GLU- 36 2.76 +/- 0.04 83.299% * 83.8047% (0.59 10.0 6.52 134.84) = 96.436% kept O HN LEU 37 - HA GLU- 36 3.64 +/- 0.00 15.973% * 16.1484% (0.11 10.0 8.34 60.73) = 3.563% kept HN SER 45 - HA GLU- 36 6.20 +/- 0.49 0.729% * 0.0469% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1823 (7.87, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.611, support = 3.72, residual support = 7.18: HN GLY 40 - HA GLU- 36 3.78 +/- 0.41 99.977% * 99.0757% (0.61 3.72 7.18) = 100.000% kept HN VAL 97 - HA GLU- 36 17.96 +/- 3.69 0.023% * 0.2861% (0.33 0.02 0.02) = 0.000% HN LYS+ 118 - HA GLU- 36 62.44 +/-12.10 0.000% * 0.6382% (0.73 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.08 A, kept. Peak 1824 (8.03, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 4.09, residual support = 31.5: HN ASP- 44 - HA GLU- 36 4.71 +/- 0.72 53.679% * 63.3631% (0.73 2.89 7.05) = 67.236% kept HN LEU 35 - HA GLU- 36 4.78 +/- 0.09 46.139% * 35.9213% (0.18 6.57 81.68) = 32.763% kept HN LYS+ 92 - HA GLU- 36 16.58 +/- 2.66 0.121% * 0.3665% (0.61 0.02 0.02) = 0.001% HN PHE 91 - HA GLU- 36 15.59 +/- 1.90 0.061% * 0.0868% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HA GLU- 36 39.05 +/- 8.52 0.000% * 0.0977% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HA GLU- 36 52.10 +/-10.13 0.000% * 0.1647% (0.27 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1825 (8.30, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.503, support = 7.09, residual support = 13.3: HN VAL 39 - HA GLU- 36 3.06 +/- 0.21 99.984% * 98.8870% (0.50 7.09 13.28) = 100.000% kept HN LEU 28 - HA GLU- 36 14.17 +/- 0.36 0.011% * 0.2464% (0.44 0.02 0.02) = 0.000% HN MET 102 - HA GLU- 36 23.55 +/- 5.71 0.003% * 0.3920% (0.71 0.02 0.02) = 0.000% HN SER 103 - HA GLU- 36 25.36 +/- 5.34 0.001% * 0.1670% (0.30 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 36 23.25 +/- 1.00 0.001% * 0.1821% (0.33 0.02 0.02) = 0.000% HN ASP- 55 - HA GLU- 36 24.35 +/- 1.06 0.000% * 0.1254% (0.23 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1826 (7.33, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.816, support = 6.49, residual support = 19.3: HN VAL 38 - HB2 GLU- 36 5.14 +/- 0.19 47.402% * 59.9258% (0.76 8.02 16.37) = 59.301% kept HN THR 41 - HB2 GLU- 36 5.11 +/- 0.72 51.117% * 38.1007% (0.90 4.27 23.51) = 40.659% kept HD22 ASN 12 - HB2 GLU- 36 12.05 +/- 2.51 1.045% * 1.8024% (0.31 0.59 0.02) = 0.039% HN THR 14 - HB2 GLU- 36 12.01 +/- 1.22 0.291% * 0.1158% (0.59 0.02 0.02) = 0.001% QE PHE 16 - HB2 GLU- 36 13.60 +/- 1.47 0.145% * 0.0552% (0.28 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1827 (7.77, 2.17, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.851, support = 6.42, residual support = 134.2: O HN GLU- 36 - HB2 GLU- 36 2.23 +/- 0.19 92.300% * 89.1164% (0.86 10.0 6.40 134.84) = 99.081% kept HN LEU 37 - HB2 GLU- 36 3.44 +/- 0.30 7.043% * 10.8227% (0.25 1.0 8.26 60.73) = 0.918% kept HN SER 45 - HB2 GLU- 36 5.78 +/- 0.75 0.656% * 0.0609% (0.59 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.04, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.712, support = 3.85, residual support = 29.4: HN ASP- 44 - HB2 GLU- 36 3.51 +/- 0.78 69.050% * 50.8588% (0.86 2.84 7.05) = 70.104% kept HN LEU 35 - HB2 GLU- 36 4.24 +/- 0.21 30.921% * 48.4329% (0.37 6.23 81.68) = 29.896% kept HN LYS+ 92 - HB2 GLU- 36 16.90 +/- 2.79 0.018% * 0.3651% (0.87 0.02 0.02) = 0.000% HN PHE 91 - HB2 GLU- 36 16.12 +/- 1.67 0.011% * 0.1290% (0.31 0.02 0.02) = 0.000% HN VAL 114 - HB2 GLU- 36 52.00 +/- 9.56 0.000% * 0.2142% (0.51 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1829 (8.33, 2.17, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.549, support = 5.06, residual support = 13.3: HN VAL 39 - HB2 GLU- 36 5.30 +/- 0.14 94.187% * 95.6568% (0.55 5.06 13.28) = 99.972% kept HN ASP- 83 - HB2 GLU- 36 10.18 +/- 1.34 2.526% * 0.6016% (0.87 0.02 0.02) = 0.017% HN THR 11 - HB2 GLU- 36 10.31 +/- 1.09 2.175% * 0.2340% (0.34 0.02 0.02) = 0.006% HN LEU 28 - HB2 GLU- 36 12.55 +/- 0.38 0.546% * 0.4282% (0.62 0.02 0.02) = 0.003% HN ASN 88 - HB2 GLU- 36 14.05 +/- 1.77 0.428% * 0.4282% (0.62 0.02 0.02) = 0.002% HN GLU- 101 - HB2 GLU- 36 21.83 +/- 5.22 0.090% * 0.6016% (0.87 0.02 0.02) = 0.001% HN GLU- 3 - HB2 GLU- 36 21.22 +/- 0.69 0.024% * 0.4992% (0.73 0.02 0.02) = 0.000% HN GLN 56 - HB2 GLU- 36 24.07 +/- 0.87 0.011% * 0.5207% (0.76 0.02 0.02) = 0.000% HN ASP- 105 - HB2 GLU- 36 30.31 +/- 6.33 0.012% * 0.4282% (0.62 0.02 0.02) = 0.000% HN ASP- 112 - HB2 GLU- 36 47.48 +/- 9.07 0.001% * 0.6016% (0.87 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.12 A, kept. Peak 1830 (7.33, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.807, support = 5.74, residual support = 22.7: HN THR 41 - HB3 GLU- 36 3.74 +/- 0.79 85.267% * 55.5487% (0.84 5.65 23.51) = 88.538% kept HN VAL 38 - HB3 GLU- 36 5.32 +/- 0.19 13.874% * 44.1939% (0.59 6.41 16.37) = 11.461% kept HD22 ASN 12 - HB3 GLU- 36 11.57 +/- 2.43 0.674% * 0.0422% (0.18 0.02 0.02) = 0.001% HN THR 14 - HB3 GLU- 36 11.51 +/- 1.25 0.127% * 0.1779% (0.76 0.02 0.02) = 0.000% QE PHE 16 - HB3 GLU- 36 13.29 +/- 1.65 0.058% * 0.0373% (0.16 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1831 (7.78, 1.97, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 6.39, residual support = 128.0: O HN GLU- 36 - HB3 GLU- 36 3.42 +/- 0.14 60.977% * 84.8971% (0.90 10.0 6.31 134.84) = 90.724% kept HN LEU 37 - HB3 GLU- 36 3.77 +/- 0.19 35.197% * 15.0291% (0.44 1.0 7.26 60.73) = 9.271% kept HN SER 45 - HB3 GLU- 36 5.52 +/- 0.48 3.826% * 0.0738% (0.79 1.0 0.02 0.02) = 0.005% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1832 (8.33, 1.97, 30.22 ppm): 11 chemical-shift based assignments, quality = 0.749, support = 0.0198, residual support = 12.9: HN VAL 39 - HB3 GLU- 36 4.94 +/- 0.26 95.476% * 11.9361% (0.76 0.02 13.28) = 96.925% kept HN ASP- 83 - HB3 GLU- 36 9.71 +/- 1.10 2.165% * 11.4426% (0.73 0.02 0.02) = 2.107% kept HN THR 11 - HB3 GLU- 36 10.31 +/- 1.11 1.479% * 2.8280% (0.18 0.02 0.02) = 0.356% HN ASN 88 - HB3 GLU- 36 13.39 +/- 1.77 0.475% * 6.4067% (0.41 0.02 0.02) = 0.259% HN LEU 28 - HB3 GLU- 36 14.05 +/- 0.55 0.200% * 12.8158% (0.81 0.02 0.02) = 0.218% HN GLU- 101 - HB3 GLU- 36 21.70 +/- 5.41 0.096% * 11.4426% (0.73 0.02 0.02) = 0.094% HN MET 102 - HB3 GLU- 36 23.10 +/- 5.86 0.082% * 3.1815% (0.20 0.02 0.02) = 0.022% HN GLN 56 - HB3 GLU- 36 24.83 +/- 0.99 0.006% * 14.0071% (0.89 0.02 0.02) = 0.007% HN GLU- 3 - HB3 GLU- 36 22.72 +/- 0.66 0.011% * 8.0904% (0.51 0.02 0.02) = 0.007% HN ASP- 105 - HB3 GLU- 36 30.11 +/- 6.50 0.010% * 6.4067% (0.41 0.02 0.02) = 0.006% HN ASP- 112 - HB3 GLU- 36 47.26 +/- 9.04 0.000% * 11.4426% (0.73 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 16 structures by 1.11 A, eliminated. Peak unassigned. Peak 1833 (7.77, 2.76, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 7.12, residual support = 91.7: HN LEU 37 - HG2 GLU- 36 2.06 +/- 0.50 82.707% * 22.3589% (0.27 7.07 60.73) = 58.155% kept HN GLU- 36 - HG2 GLU- 36 2.96 +/- 0.60 17.171% * 77.4939% (0.93 7.20 134.84) = 41.845% kept HN SER 45 - HG2 GLU- 36 7.85 +/- 0.70 0.122% * 0.1472% (0.63 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1834 (7.77, 2.20, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.395, support = 6.75, residual support = 74.6: HN LEU 37 - HG3 GLU- 36 2.32 +/- 0.52 93.485% * 22.6666% (0.27 6.75 60.73) = 81.264% kept HN GLU- 36 - HG3 GLU- 36 3.72 +/- 0.55 6.330% * 77.1772% (0.93 6.76 134.84) = 18.735% kept HN SER 45 - HG3 GLU- 36 7.73 +/- 0.49 0.185% * 0.1562% (0.63 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1835 (7.80, 4.17, 57.08 ppm): 9 chemical-shift based assignments, quality = 0.805, support = 8.47, residual support = 229.8: O HN LEU 37 - HA LEU 37 2.76 +/- 0.03 98.009% * 99.4971% (0.81 10.0 8.47 229.81) = 99.999% kept HN GLU- 36 - HA LEU 37 5.33 +/- 0.09 1.913% * 0.0318% (0.26 1.0 0.02 60.73) = 0.001% HN SER 45 - HA LEU 37 10.17 +/- 0.47 0.041% * 0.0667% (0.54 1.0 0.02 0.02) = 0.000% HN SER 45 - HA GLU- 89 12.57 +/- 1.64 0.019% * 0.0771% (0.62 1.0 0.02 0.02) = 0.000% HN SER 45 - HA GLU- 98 18.05 +/- 5.70 0.010% * 0.0591% (0.48 1.0 0.02 0.02) = 0.000% HN LEU 37 - HA GLU- 98 19.99 +/- 4.81 0.002% * 0.0881% (0.71 1.0 0.02 0.02) = 0.000% HN LEU 37 - HA GLU- 89 19.09 +/- 2.52 0.001% * 0.1151% (0.93 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 89 17.58 +/- 2.24 0.002% * 0.0368% (0.30 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 98 19.52 +/- 4.52 0.002% * 0.0282% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1836 (7.34, 4.17, 57.08 ppm): 15 chemical-shift based assignments, quality = 0.816, support = 8.77, residual support = 107.8: O HN VAL 38 - HA LEU 37 3.52 +/- 0.03 71.275% * 86.6724% (0.82 10.0 9.09 113.81) = 94.731% kept HN THR 41 - HA LEU 37 4.46 +/- 0.95 27.316% * 12.5753% (0.79 1.0 3.01 0.16) = 5.268% kept HD22 ASN 12 - HA GLU- 89 10.14 +/- 3.32 0.785% * 0.0579% (0.55 1.0 0.02 5.20) = 0.001% HN THR 14 - HA GLU- 89 12.77 +/- 4.61 0.256% * 0.0420% (0.40 1.0 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 89 17.56 +/- 5.26 0.090% * 0.0538% (0.51 1.0 0.02 0.02) = 0.000% HN THR 41 - HA GLU- 98 19.26 +/- 5.19 0.041% * 0.0741% (0.70 1.0 0.02 0.02) = 0.000% QE PHE 16 - HA LEU 37 11.74 +/- 1.99 0.064% * 0.0465% (0.44 1.0 0.02 0.02) = 0.000% HN THR 41 - HA GLU- 89 15.71 +/- 2.79 0.022% * 0.0967% (0.91 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA LEU 37 14.10 +/- 2.44 0.042% * 0.0501% (0.47 1.0 0.02 0.02) = 0.000% HN THR 14 - HA LEU 37 12.43 +/- 1.38 0.044% * 0.0364% (0.34 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA GLU- 98 21.85 +/- 4.89 0.026% * 0.0443% (0.42 1.0 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 98 22.25 +/- 7.08 0.017% * 0.0412% (0.39 1.0 0.02 0.02) = 0.000% HN VAL 38 - HA GLU- 89 18.88 +/- 2.91 0.005% * 0.1002% (0.95 1.0 0.02 0.02) = 0.000% HN VAL 38 - HA GLU- 98 20.56 +/- 4.46 0.005% * 0.0768% (0.72 1.0 0.02 0.02) = 0.000% HN THR 14 - HA GLU- 98 21.80 +/- 5.70 0.011% * 0.0322% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1837 (7.34, 1.74, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.799, support = 9.55, residual support = 111.5: HN VAL 38 - HB2 LEU 37 3.80 +/- 0.32 93.086% * 77.3985% (0.80 9.67 113.81) = 97.954% kept HN THR 41 - HB2 LEU 37 6.56 +/- 1.00 6.740% * 22.3206% (0.65 3.45 0.16) = 2.045% kept QE PHE 16 - HB2 LEU 37 12.84 +/- 1.69 0.093% * 0.1172% (0.59 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LEU 37 15.56 +/- 2.47 0.034% * 0.1234% (0.62 0.02 0.02) = 0.000% HN THR 14 - HB2 LEU 37 13.99 +/- 1.31 0.047% * 0.0403% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.03 A, kept. Peak 1838 (7.79, 1.74, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 9.17, residual support = 229.8: O HN LEU 37 - HB2 LEU 37 2.27 +/- 0.32 98.972% * 99.8101% (0.73 10.0 9.17 229.81) = 99.999% kept HN GLU- 36 - HB2 LEU 37 4.92 +/- 0.36 1.019% * 0.0808% (0.59 1.0 0.02 60.73) = 0.001% HN SER 45 - HB2 LEU 37 10.90 +/- 0.65 0.009% * 0.1091% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1839 (7.34, 1.60, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.793, support = 8.49, residual support = 112.3: HN VAL 38 - HB3 LEU 37 4.26 +/- 0.27 89.450% * 89.0932% (0.79 8.59 113.81) = 98.694% kept HN THR 41 - HB3 LEU 37 6.70 +/- 1.00 10.108% * 10.4260% (0.77 1.04 0.16) = 1.305% kept QE PHE 16 - HB3 LEU 37 12.58 +/- 1.89 0.191% * 0.1113% (0.43 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LEU 37 16.06 +/- 2.47 0.065% * 0.1198% (0.46 0.02 0.02) = 0.000% HN THR 14 - HB3 LEU 37 14.21 +/- 1.40 0.077% * 0.0870% (0.33 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LEU 57 16.12 +/- 2.46 0.057% * 0.0269% (0.10 0.02 0.02) = 0.000% HN THR 14 - HB2 LEU 57 18.01 +/- 2.39 0.028% * 0.0195% (0.07 0.02 0.02) = 0.000% QE PHE 16 - HB2 LEU 57 20.68 +/- 3.02 0.015% * 0.0250% (0.10 0.02 0.02) = 0.000% HN VAL 38 - HB2 LEU 57 22.23 +/- 0.79 0.005% * 0.0465% (0.18 0.02 0.02) = 0.000% HN THR 41 - HB2 LEU 57 22.68 +/- 0.94 0.004% * 0.0449% (0.17 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.23 A, kept. Peak 1840 (7.79, 1.60, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 7.89, residual support = 228.8: O HN LEU 37 - HB3 LEU 37 3.35 +/- 0.32 97.305% * 82.3390% (0.73 10.0 7.90 229.81) = 99.427% kept HN GLU- 36 - HB3 LEU 37 6.14 +/- 0.39 2.634% * 17.5175% (0.59 1.0 5.26 60.73) = 0.573% kept HN SER 45 - HB3 LEU 37 11.84 +/- 0.58 0.054% * 0.0900% (0.79 1.0 0.02 0.02) = 0.000% HN SER 45 - HB2 LEU 57 18.59 +/- 0.62 0.004% * 0.0202% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HB2 LEU 57 20.31 +/- 0.48 0.002% * 0.0149% (0.13 1.0 0.02 0.02) = 0.000% HN LEU 37 - HB2 LEU 57 22.96 +/- 0.51 0.001% * 0.0185% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.07 A, kept. Peak 1841 (7.34, 1.72, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.975, support = 9.87, residual support = 113.8: HN VAL 38 - HG LEU 37 3.23 +/- 0.78 97.839% * 99.4961% (0.97 9.87 113.81) = 99.996% kept HN THR 41 - HG LEU 37 7.31 +/- 0.70 2.006% * 0.1946% (0.94 0.02 0.16) = 0.004% HD22 ASN 12 - HG LEU 37 15.61 +/- 2.40 0.060% * 0.1165% (0.56 0.02 0.02) = 0.000% QE PHE 16 - HG LEU 37 11.90 +/- 2.09 0.064% * 0.1082% (0.52 0.02 0.02) = 0.000% HN THR 14 - HG LEU 37 13.70 +/- 1.41 0.030% * 0.0846% (0.41 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.04 A, kept. Peak 1842 (7.79, 1.72, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 8.01, residual support = 227.4: HN LEU 37 - HG LEU 37 3.12 +/- 0.48 95.340% * 76.6455% (0.99 8.06 229.81) = 98.555% kept HN GLU- 36 - HG LEU 37 5.22 +/- 0.61 4.620% * 23.1881% (0.52 4.60 60.73) = 1.445% kept HN SER 45 - HG LEU 37 11.83 +/- 0.53 0.040% * 0.1664% (0.86 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.12 A, kept. Peak 1843 (7.33, 0.93, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.527, support = 8.54, residual support = 112.9: HN VAL 38 - QD1 LEU 37 4.34 +/- 0.63 94.632% * 84.9473% (0.53 8.60 113.81) = 99.167% kept HN THR 41 - QD1 LEU 37 7.46 +/- 0.88 4.594% * 14.6837% (0.75 1.04 0.16) = 0.832% kept HN THR 14 - QD1 LEU 37 13.10 +/- 1.21 0.157% * 0.2551% (0.68 0.02 0.02) = 0.000% QE PHE 16 - QD1 LEU 37 11.16 +/- 1.70 0.458% * 0.0535% (0.14 0.02 0.02) = 0.000% HD22 ASN 12 - QD1 LEU 37 14.67 +/- 2.08 0.159% * 0.0604% (0.16 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.05 A, kept. Peak 1844 (7.78, 0.93, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 7.73, residual support = 215.4: HN LEU 37 - QD1 LEU 37 3.73 +/- 0.29 91.147% * 50.6158% (0.56 7.92 229.81) = 91.500% kept HN GLU- 36 - QD1 LEU 37 5.54 +/- 0.42 8.710% * 49.2018% (0.75 5.73 60.73) = 8.499% kept HN SER 45 - QD1 LEU 37 11.01 +/- 0.52 0.144% * 0.1824% (0.80 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1845 (7.33, 0.86, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.0983, support = 9.86, residual support = 112.0: HN VAL 38 - QD2 LEU 37 2.96 +/- 0.58 96.269% * 68.1438% (0.10 9.97 113.81) = 98.391% kept HN THR 41 - QD2 LEU 37 6.09 +/- 0.69 3.394% * 31.6009% (0.14 3.24 0.16) = 1.608% kept QE PHE 16 - QD2 LEU 37 9.60 +/- 2.06 0.253% * 0.0370% (0.03 0.02 0.02) = 0.000% HN THR 14 - QD2 LEU 37 11.41 +/- 1.23 0.045% * 0.1765% (0.13 0.02 0.02) = 0.000% HD22 ASN 12 - QD2 LEU 37 13.14 +/- 2.25 0.039% * 0.0418% (0.03 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1846 (7.79, 0.86, 23.43 ppm): 3 chemical-shift based assignments, quality = 0.134, support = 8.36, residual support = 223.3: HN LEU 37 - QD2 LEU 37 3.22 +/- 1.02 92.987% * 64.7752% (0.14 8.47 229.81) = 96.151% kept HN GLU- 36 - QD2 LEU 37 4.96 +/- 1.27 6.876% * 35.0576% (0.11 5.66 60.73) = 3.848% kept HN SER 45 - QD2 LEU 37 10.27 +/- 1.07 0.137% * 0.1672% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.06 A, kept. Peak 1847 (8.30, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 6.95, residual support = 25.8: HN VAL 39 - QD2 LEU 37 4.42 +/- 0.30 99.719% * 98.8653% (0.10 6.95 25.76) = 99.999% kept HN LEU 28 - QD2 LEU 37 13.72 +/- 1.57 0.176% * 0.2512% (0.09 0.02 0.02) = 0.000% HN MET 102 - QD2 LEU 37 20.53 +/- 5.51 0.063% * 0.3997% (0.15 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 37 21.75 +/- 5.27 0.029% * 0.1703% (0.06 0.02 0.02) = 0.000% HN GLN 56 - QD2 LEU 37 22.49 +/- 1.28 0.007% * 0.1857% (0.07 0.02 0.02) = 0.000% HN ASP- 55 - QD2 LEU 37 23.16 +/- 1.25 0.005% * 0.1278% (0.05 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.30 A, kept. Peak 1848 (1.61, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.796, support = 6.0, residual support = 229.8: O T HB3 LEU 37 - QD1 LEU 37 2.34 +/- 0.22 94.017% * 98.7401% (0.80 10.0 10.00 6.00 229.81) = 99.998% kept HD3 LYS+ 34 - QD1 LEU 37 4.98 +/- 1.16 4.294% * 0.0344% (0.28 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 34 - QD1 LEU 37 5.29 +/- 0.87 1.613% * 0.0280% (0.23 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD1 LEU 37 8.47 +/- 1.03 0.068% * 0.0490% (0.40 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 73 - QD1 LEU 37 15.31 +/- 0.83 0.002% * 0.5300% (0.43 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 37 16.68 +/- 1.32 0.002% * 0.0807% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - QD1 LEU 37 16.93 +/- 0.87 0.001% * 0.0770% (0.62 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 57 - QD1 LEU 37 21.74 +/- 0.74 0.000% * 0.3436% (0.28 1.0 10.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - QD1 LEU 37 16.18 +/- 0.70 0.001% * 0.0224% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 37 16.02 +/- 0.71 0.002% * 0.0155% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 37 19.80 +/- 1.28 0.000% * 0.0313% (0.25 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - QD1 LEU 37 19.22 +/- 0.91 0.000% * 0.0199% (0.16 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - QD1 LEU 37 41.63 +/- 7.86 0.000% * 0.0280% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1849 (1.73, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.616, support = 6.41, residual support = 229.8: O T HG LEU 37 - QD1 LEU 37 2.09 +/- 0.01 65.444% * 55.1197% (0.65 10.0 10.00 6.28 229.81) = 72.523% kept O T HB2 LEU 37 - QD1 LEU 37 2.38 +/- 0.11 30.688% * 44.5305% (0.53 10.0 10.00 6.74 229.81) = 27.474% kept HD2 LYS+ 34 - QD1 LEU 37 5.13 +/- 1.52 3.827% * 0.0309% (0.36 1.0 1.00 0.02 0.02) = 0.002% HD2 LYS+ 33 - QD1 LEU 37 8.49 +/- 1.17 0.031% * 0.0597% (0.70 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 92 - QD1 LEU 37 17.00 +/- 3.54 0.006% * 0.0362% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB VAL 4 - QD1 LEU 37 13.64 +/- 1.05 0.001% * 0.0309% (0.36 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 37 12.79 +/- 1.18 0.001% * 0.0121% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 LEU 37 16.58 +/- 0.58 0.000% * 0.0283% (0.33 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - QD1 LEU 37 15.27 +/- 1.06 0.000% * 0.0153% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - QD1 LEU 37 29.88 +/- 7.51 0.000% * 0.0283% (0.33 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - QD1 LEU 37 29.35 +/- 7.09 0.000% * 0.0136% (0.16 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QD1 LEU 37 49.11 +/- 9.97 0.000% * 0.0473% (0.56 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QD1 LEU 37 51.50 +/- 9.97 0.000% * 0.0473% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1850 (1.61, 4.17, 57.08 ppm): 39 chemical-shift based assignments, quality = 0.818, support = 6.32, residual support = 229.8: O T HB3 LEU 37 - HA LEU 37 2.32 +/- 0.16 99.786% * 95.0289% (0.82 10.0 10.00 6.32 229.81) = 100.000% kept HD3 LYS+ 34 - HA LEU 37 8.66 +/- 1.06 0.059% * 0.0331% (0.28 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA LEU 37 9.84 +/- 1.14 0.027% * 0.0472% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA GLU- 89 10.14 +/- 2.93 0.056% * 0.0173% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 57 - HA GLU- 89 17.53 +/- 4.64 0.002% * 0.3824% (0.33 1.0 10.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA LEU 37 9.47 +/- 0.59 0.026% * 0.0270% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA GLU- 89 11.58 +/- 3.17 0.022% * 0.0250% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HA GLU- 89 13.84 +/- 3.08 0.006% * 0.0857% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HB3 LEU 37 - HA GLU- 98 21.31 +/- 5.04 0.001% * 0.8418% (0.72 1.0 10.00 0.02 0.02) = 0.000% T HB3 LEU 37 - HA GLU- 89 21.51 +/- 2.93 0.000% * 1.0990% (0.95 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLU- 98 18.54 +/- 7.50 0.008% * 0.0418% (0.36 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 57 - HA GLU- 98 26.64 +/- 5.22 0.000% * 0.2930% (0.25 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 98 22.32 +/- 6.71 0.001% * 0.0688% (0.59 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLU- 89 18.91 +/- 2.75 0.001% * 0.0546% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HA LEU 37 18.72 +/- 0.93 0.000% * 0.0741% (0.64 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 57 - HA LEU 37 24.93 +/- 0.67 0.000% * 0.3307% (0.28 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 89 21.46 +/- 3.17 0.000% * 0.0898% (0.77 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 98 21.29 +/- 6.23 0.001% * 0.0293% (0.25 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 37 20.82 +/- 1.38 0.000% * 0.0776% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA LEU 37 19.56 +/- 0.81 0.000% * 0.0510% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA LEU 37 17.30 +/- 0.46 0.001% * 0.0216% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 89 20.83 +/- 3.56 0.000% * 0.0348% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 37 16.77 +/- 0.58 0.001% * 0.0150% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HA GLU- 98 23.23 +/- 4.02 0.000% * 0.0656% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 98 22.01 +/- 5.56 0.000% * 0.0239% (0.21 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 89 20.14 +/- 3.23 0.000% * 0.0222% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 89 23.03 +/- 2.35 0.000% * 0.0590% (0.51 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 89 22.57 +/- 2.37 0.000% * 0.0382% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 98 25.05 +/- 5.40 0.000% * 0.0452% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA GLU- 98 20.92 +/- 4.26 0.000% * 0.0133% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA GLU- 98 21.49 +/- 3.76 0.000% * 0.0191% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 89 23.32 +/- 2.30 0.000% * 0.0312% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 37 23.56 +/- 1.31 0.000% * 0.0301% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 98 26.81 +/- 5.31 0.000% * 0.0267% (0.23 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA LEU 37 23.01 +/- 0.73 0.000% * 0.0192% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 98 25.55 +/- 4.25 0.000% * 0.0170% (0.15 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 89 50.21 +/-10.85 0.000% * 0.3117% (0.27 1.0 10.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 98 42.53 +/- 3.26 0.000% * 0.2388% (0.21 1.0 10.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HA LEU 37 49.39 +/- 9.44 0.000% * 0.2696% (0.23 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1851 (1.75, 4.17, 57.08 ppm): 27 chemical-shift based assignments, quality = 0.793, support = 7.03, residual support = 229.8: O T HB2 LEU 37 - HA LEU 37 2.66 +/- 0.19 83.737% * 80.5668% (0.82 10.0 10.00 7.05 229.81) = 96.281% kept O T HG LEU 37 - HA LEU 37 3.67 +/- 0.36 16.022% * 16.2662% (0.17 10.0 10.00 6.60 229.81) = 3.719% kept HD2 LYS+ 34 - HA LEU 37 9.05 +/- 1.30 0.095% * 0.0815% (0.83 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA LEU 37 9.55 +/- 1.29 0.095% * 0.0205% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 37 - HA GLU- 98 20.65 +/- 5.18 0.001% * 0.7137% (0.72 1.0 10.00 0.02 0.02) = 0.000% T HB2 LEU 37 - HA GLU- 89 20.86 +/- 2.68 0.000% * 0.9317% (0.95 1.0 10.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA GLU- 98 18.63 +/- 7.50 0.025% * 0.0182% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA GLU- 98 23.00 +/- 6.29 0.006% * 0.0608% (0.62 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA GLU- 89 17.97 +/- 3.39 0.002% * 0.0794% (0.81 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 98 19.69 +/- 5.72 0.003% * 0.0556% (0.56 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 37 16.13 +/- 1.58 0.002% * 0.0628% (0.64 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 37 - HA GLU- 98 21.24 +/- 4.95 0.001% * 0.1441% (0.15 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 89 18.42 +/- 2.77 0.001% * 0.0726% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 37 - HA GLU- 89 21.45 +/- 2.76 0.000% * 0.1881% (0.19 1.0 10.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA GLU- 98 21.63 +/- 5.74 0.001% * 0.0722% (0.73 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 37 18.00 +/- 1.09 0.001% * 0.0687% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 89 16.47 +/- 3.21 0.003% * 0.0129% (0.13 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA GLU- 89 18.40 +/- 2.63 0.001% * 0.0237% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LEU 37 20.62 +/- 0.73 0.000% * 0.0806% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 89 21.86 +/- 2.35 0.000% * 0.0932% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 98 24.37 +/- 5.79 0.000% * 0.0714% (0.72 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA GLU- 89 22.83 +/- 2.23 0.000% * 0.0942% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 37 18.37 +/- 2.05 0.001% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 98 22.00 +/- 5.78 0.001% * 0.0099% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 37 34.87 +/- 8.14 0.000% * 0.0658% (0.67 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 98 27.31 +/- 2.16 0.000% * 0.0583% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 89 36.67 +/- 8.15 0.000% * 0.0761% (0.77 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1852 (2.16, 4.17, 57.08 ppm): 30 chemical-shift based assignments, quality = 0.324, support = 2.2, residual support = 9.45: O QG GLU- 98 - HA GLU- 98 2.49 +/- 0.51 57.665% * 27.3536% (0.36 10.0 1.00 2.05 7.47) = 68.754% kept O QG GLU- 89 - HA GLU- 89 2.64 +/- 0.43 41.196% * 16.3325% (0.21 10.0 1.00 2.32 10.75) = 29.327% kept T HB2 GLU- 36 - HA LEU 37 5.40 +/- 0.17 0.800% * 55.0261% (0.72 1.0 10.00 5.73 60.73) = 1.919% kept QG GLU- 101 - HA GLU- 98 7.40 +/- 1.73 0.285% * 0.0231% (0.30 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 36 - HA GLU- 89 16.83 +/- 2.13 0.001% * 0.6363% (0.84 1.0 10.00 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 89 17.17 +/- 4.23 0.007% * 0.0357% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA GLU- 98 18.11 +/- 4.33 0.016% * 0.0125% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HA LEU 37 20.64 +/- 5.90 0.007% * 0.0261% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 89 15.48 +/- 2.30 0.002% * 0.0727% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 98 18.91 +/- 5.14 0.002% * 0.0487% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA LEU 37 16.13 +/- 0.86 0.001% * 0.0629% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 37 18.12 +/- 4.56 0.003% * 0.0309% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 98 25.89 +/- 8.59 0.004% * 0.0173% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HA GLU- 89 21.30 +/- 5.84 0.002% * 0.0302% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 98 21.47 +/- 4.52 0.000% * 0.0557% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HA LEU 37 16.52 +/- 1.71 0.001% * 0.0196% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA LEU 37 15.69 +/- 0.60 0.002% * 0.0141% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 98 23.68 +/- 6.40 0.001% * 0.0125% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 37 17.38 +/- 2.64 0.001% * 0.0141% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA LEU 37 17.30 +/- 1.00 0.001% * 0.0141% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA LEU 37 18.98 +/- 0.76 0.000% * 0.0196% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 98 23.78 +/- 5.73 0.000% * 0.0125% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 98 24.93 +/- 5.80 0.000% * 0.0173% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 89 23.75 +/- 4.43 0.000% * 0.0226% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 89 23.01 +/- 2.46 0.000% * 0.0163% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 89 24.21 +/- 2.20 0.000% * 0.0226% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 89 25.21 +/- 2.06 0.000% * 0.0163% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA LEU 37 23.81 +/- 1.78 0.000% * 0.0111% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 98 30.15 +/- 7.17 0.000% * 0.0098% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 89 32.05 +/- 2.10 0.000% * 0.0128% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1853 (1.72, 3.88, 22.78 ppm): 20 chemical-shift based assignments, quality = 0.738, support = 5.32, residual support = 113.8: HG LEU 37 - HA VAL 38 4.32 +/- 0.99 71.454% * 67.4540% (0.80 1.00 5.17 113.81) = 88.997% kept HB2 LEU 37 - HA VAL 38 5.41 +/- 0.43 22.493% * 26.3968% (0.25 1.00 6.54 113.81) = 10.963% kept T HD2 LYS+ 33 - HB3 SER 45 9.77 +/- 1.71 0.942% * 0.8099% (0.25 10.00 0.02 0.02) = 0.014% QB LYS+ 92 - HA VAL 38 18.80 +/- 4.26 1.969% * 0.2268% (0.69 1.00 0.02 0.02) = 0.008% T HD2 LYS+ 34 - HA VAL 38 9.55 +/- 1.50 0.910% * 0.4580% (0.14 10.00 0.02 0.02) = 0.008% T HD2 LYS+ 33 - HA VAL 38 12.40 +/- 1.12 0.142% * 2.6094% (0.80 10.00 0.02 0.02) = 0.007% QB LYS+ 92 - HB3 SER 45 11.31 +/- 4.08 1.950% * 0.0704% (0.22 1.00 0.02 0.02) = 0.003% T HD2 LYS+ 34 - HB3 SER 45 16.04 +/- 1.22 0.025% * 0.1422% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 4 - HA VAL 38 17.29 +/- 1.23 0.016% * 0.2094% (0.64 1.00 0.02 0.02) = 0.000% HG LEU 37 - HB3 SER 45 15.16 +/- 0.68 0.033% * 0.0810% (0.25 1.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HA VAL 38 19.95 +/- 0.71 0.006% * 0.4035% (0.12 10.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HB3 SER 45 18.34 +/- 1.06 0.010% * 0.1252% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 37 - HB3 SER 45 14.14 +/- 0.79 0.048% * 0.0251% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - HA VAL 38 36.47 +/- 9.58 0.001% * 0.1999% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 4 - HB3 SER 45 25.56 +/- 0.85 0.001% * 0.0650% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - HB3 SER 45 36.49 +/- 7.87 0.000% * 0.0620% (0.19 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HA VAL 38 59.36 +/-12.91 0.000% * 0.2524% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 38 62.18 +/-13.03 0.000% * 0.2524% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 SER 45 58.04 +/-11.73 0.000% * 0.0783% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 SER 45 60.67 +/-12.50 0.000% * 0.0783% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.14 A, kept. Peak 1854 (1.73, 0.86, 23.43 ppm): 13 chemical-shift based assignments, quality = 0.11, support = 6.6, residual support = 229.8: O T HG LEU 37 - QD2 LEU 37 2.10 +/- 0.01 81.245% * 49.6131% (0.11 10.0 10.00 6.53 229.81) = 83.206% kept O T HB2 LEU 37 - QD2 LEU 37 2.90 +/- 0.42 16.397% * 49.6131% (0.11 10.0 10.00 7.00 229.81) = 16.792% kept HD2 LYS+ 34 - QD2 LEU 37 6.27 +/- 2.18 2.124% * 0.0359% (0.08 1.0 1.00 0.02 0.02) = 0.002% HD2 LYS+ 33 - QD2 LEU 37 8.79 +/- 1.93 0.116% * 0.0547% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 92 - QD2 LEU 37 16.13 +/- 3.61 0.114% * 0.0306% (0.07 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 71 - QD2 LEU 37 12.97 +/- 1.51 0.002% * 0.1521% (0.03 1.0 10.00 0.02 0.02) = 0.000% T HB3 LEU 71 - QD2 LEU 37 16.62 +/- 1.22 0.000% * 0.3326% (0.07 1.0 10.00 0.02 0.02) = 0.000% HB VAL 4 - QD2 LEU 37 14.19 +/- 1.16 0.001% * 0.0256% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - QD2 LEU 37 14.41 +/- 1.18 0.001% * 0.0190% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - QD2 LEU 37 30.16 +/- 7.38 0.000% * 0.0233% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 37 29.66 +/- 6.98 0.000% * 0.0170% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QD2 LEU 37 49.35 +/- 9.94 0.000% * 0.0414% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QD2 LEU 37 51.73 +/-10.04 0.000% * 0.0414% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1855 (4.23, 0.89, 62.90 ppm): 20 chemical-shift based assignments, quality = 0.0491, support = 0.798, residual support = 1.04: HA LYS+ 99 - QG1 VAL 97 5.48 +/- 1.14 65.935% * 15.8461% (0.03 0.84 1.10) = 94.389% kept HA GLU- 94 - QG2 VAL 38 17.03 +/- 4.05 4.628% * 7.7855% (0.62 0.02 0.02) = 3.255% kept HA GLU- 94 - QG1 VAL 97 7.61 +/- 1.33 16.226% * 0.5416% (0.04 0.02 0.02) = 0.794% kept HA MET 26 - QG2 VAL 38 13.43 +/- 0.76 0.390% * 7.7855% (0.62 0.02 0.02) = 0.274% HA GLU- 101 - QG1 VAL 97 9.11 +/- 1.37 3.686% * 0.7919% (0.06 0.02 0.02) = 0.264% HA LYS+ 92 - QG1 VAL 97 10.31 +/- 2.69 7.099% * 0.3753% (0.03 0.02 0.02) = 0.241% HB THR 85 - QG2 VAL 38 13.72 +/- 1.16 0.263% * 9.6368% (0.77 0.02 0.02) = 0.229% HA GLU- 101 - QG2 VAL 38 20.55 +/- 5.99 0.137% * 11.3846% (0.91 0.02 0.02) = 0.140% HA LYS+ 92 - QG2 VAL 38 16.92 +/- 3.03 0.263% * 5.3956% (0.43 0.02 0.02) = 0.128% HA GLU- 3 - QG2 VAL 38 16.75 +/- 1.06 0.099% * 11.7966% (0.95 0.02 0.02) = 0.106% HA LYS+ 99 - QG2 VAL 38 18.58 +/- 4.41 0.141% * 5.3956% (0.43 0.02 0.02) = 0.069% HB THR 85 - QG1 VAL 97 15.25 +/- 5.21 0.653% * 0.6704% (0.05 0.02 0.02) = 0.040% HB THR 2 - QG2 VAL 38 19.30 +/- 1.55 0.061% * 5.3956% (0.43 0.02 0.02) = 0.030% HA LEU 71 - QG2 VAL 38 17.05 +/- 0.68 0.088% * 3.3462% (0.27 0.02 0.02) = 0.026% HA MET 26 - QG1 VAL 97 19.40 +/- 6.54 0.250% * 0.5416% (0.04 0.02 0.02) = 0.012% HA LEU 71 - QG1 VAL 97 20.40 +/- 5.52 0.057% * 0.2328% (0.02 0.02 0.02) = 0.001% HA GLU- 3 - QG1 VAL 97 24.67 +/- 5.71 0.015% * 0.8206% (0.07 0.02 0.02) = 0.001% HA ALA 116 - QG2 VAL 38 49.95 +/-10.97 0.000% * 11.1096% (0.89 0.02 0.02) = 0.000% HB THR 2 - QG1 VAL 97 27.14 +/- 6.06 0.008% * 0.3753% (0.03 0.02 0.02) = 0.000% HA ALA 116 - QG1 VAL 97 43.21 +/- 5.49 0.000% * 0.7728% (0.06 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 13 structures by 1.33 A, kept. Not enough quality. Peak unassigned. Peak 1856 (7.34, 3.88, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.794, support = 8.15, residual support = 124.5: O HN VAL 38 - HA VAL 38 2.87 +/- 0.03 98.587% * 99.6344% (0.79 10.0 8.15 124.55) = 99.999% kept HN THR 41 - HA VAL 38 6.65 +/- 0.44 0.706% * 0.0805% (0.64 1.0 0.02 0.02) = 0.001% QE PHE 16 - HA VAL 38 8.20 +/- 1.86 0.391% * 0.0730% (0.58 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 SER 45 9.75 +/- 1.86 0.130% * 0.0238% (0.19 1.0 0.02 0.02) = 0.000% HN THR 41 - HB3 SER 45 9.66 +/- 0.63 0.077% * 0.0250% (0.20 1.0 0.02 1.29) = 0.000% HD22 ASN 12 - HA VAL 38 13.55 +/- 2.46 0.022% * 0.0768% (0.61 1.0 0.02 0.02) = 0.000% HN THR 14 - HA VAL 38 10.56 +/- 1.54 0.059% * 0.0251% (0.20 1.0 0.02 0.02) = 0.000% HN VAL 38 - HB3 SER 45 13.21 +/- 0.66 0.011% * 0.0309% (0.25 1.0 0.02 0.02) = 0.000% HN THR 14 - HB3 SER 45 12.71 +/- 0.81 0.014% * 0.0078% (0.06 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB3 SER 45 17.30 +/- 1.54 0.003% * 0.0227% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1857 (7.79, 3.88, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.295, support = 6.08, residual support = 64.2: O HN SER 45 - HB3 SER 45 3.62 +/- 0.28 87.218% * 46.8625% (0.24 10.0 5.96 57.72) = 88.505% kept HN LEU 37 - HA VAL 38 5.23 +/- 0.08 10.048% * 52.8044% (0.76 1.0 6.99 113.81) = 11.489% kept HN GLU- 36 - HA VAL 38 6.60 +/- 0.09 2.491% * 0.1033% (0.52 1.0 0.02 16.37) = 0.006% HN SER 45 - HA VAL 38 12.37 +/- 0.53 0.057% * 0.1510% (0.76 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HB3 SER 45 10.75 +/- 0.67 0.129% * 0.0320% (0.16 1.0 0.02 0.02) = 0.000% HN LEU 37 - HB3 SER 45 12.30 +/- 0.63 0.057% * 0.0469% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.04 A, kept. Peak 1858 (8.31, 3.88, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 7.95, residual support = 84.6: O HN VAL 39 - HA VAL 38 3.54 +/- 0.02 98.304% * 99.4796% (0.72 10.0 7.95 84.60) = 100.000% kept HN ASP- 83 - HB3 SER 45 7.36 +/- 0.67 1.494% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB3 SER 45 11.93 +/- 0.72 0.074% * 0.0309% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA VAL 38 12.72 +/- 0.97 0.053% * 0.0247% (0.18 1.0 0.02 0.02) = 0.000% HN MET 102 - HA VAL 38 25.16 +/- 7.11 0.011% * 0.0888% (0.64 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 38 17.66 +/- 0.36 0.006% * 0.0927% (0.67 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 SER 45 15.76 +/- 1.04 0.014% * 0.0288% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 38 23.96 +/- 6.47 0.015% * 0.0247% (0.18 1.0 0.02 0.02) = 0.000% HN MET 102 - HB3 SER 45 23.80 +/- 6.09 0.006% * 0.0276% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 SER 45 22.14 +/- 5.71 0.014% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% HN SER 103 - HA VAL 38 26.69 +/- 6.76 0.003% * 0.0247% (0.18 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 38 25.05 +/- 1.34 0.001% * 0.0762% (0.55 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 45 23.36 +/- 0.86 0.001% * 0.0236% (0.17 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 SER 45 25.88 +/- 5.76 0.003% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 38 25.74 +/- 1.35 0.001% * 0.0171% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 45 24.92 +/- 0.86 0.001% * 0.0053% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 38 48.14 +/-11.22 0.000% * 0.0247% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 SER 45 48.12 +/- 9.29 0.000% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1859 (4.27, 2.06, 33.13 ppm): 16 chemical-shift based assignments, quality = 0.804, support = 3.18, residual support = 33.1: HA LEU 35 - HB VAL 38 2.45 +/- 0.39 99.481% * 97.2503% (0.80 3.18 33.06) = 100.000% kept HA GLU- 94 - HB VAL 97 8.49 +/- 1.56 0.253% * 0.0390% (0.05 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 97 20.20 +/- 8.94 0.246% * 0.0312% (0.04 0.02 0.02) = 0.000% HB THR 62 - HB VAL 38 19.00 +/- 2.96 0.002% * 0.5795% (0.76 0.02 0.02) = 0.000% HA GLU- 94 - HB VAL 38 19.52 +/- 4.51 0.004% * 0.1703% (0.22 0.02 0.02) = 0.000% HA MET 26 - HB VAL 38 14.65 +/- 0.82 0.003% * 0.1703% (0.22 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 38 15.62 +/- 0.53 0.002% * 0.1364% (0.18 0.02 0.02) = 0.000% HB THR 62 - HB VAL 97 21.13 +/- 7.56 0.002% * 0.1326% (0.17 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 38 19.36 +/- 0.73 0.001% * 0.3963% (0.52 0.02 0.02) = 0.000% HA LEU 35 - HB VAL 97 19.74 +/- 3.93 0.002% * 0.1399% (0.18 0.02 0.02) = 0.000% HA MET 26 - HB VAL 97 22.83 +/- 7.26 0.005% * 0.0390% (0.05 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 97 23.54 +/- 6.51 0.001% * 0.0907% (0.12 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 38 41.45 +/- 9.95 0.000% * 0.2747% (0.36 0.02 0.02) = 0.000% HA THR 111 - HB VAL 38 46.68 +/-10.69 0.000% * 0.3963% (0.52 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 97 34.47 +/- 3.54 0.000% * 0.0628% (0.08 0.02 0.02) = 0.000% HA THR 111 - HB VAL 97 40.00 +/- 4.14 0.000% * 0.0907% (0.12 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1860 (7.34, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 7.33, residual support = 124.5: O HN VAL 38 - HB VAL 38 2.33 +/- 0.14 99.587% * 99.6693% (0.78 10.0 7.33 124.55) = 100.000% kept HN THR 41 - HB VAL 38 6.71 +/- 0.40 0.215% * 0.0997% (0.78 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 38 8.63 +/- 1.50 0.080% * 0.0503% (0.39 1.0 0.02 0.02) = 0.000% HN THR 14 - HB VAL 38 9.60 +/- 1.42 0.033% * 0.0463% (0.36 1.0 0.02 0.02) = 0.000% HN THR 41 - HB VAL 97 18.29 +/- 5.29 0.062% * 0.0228% (0.18 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 38 12.06 +/- 2.44 0.017% * 0.0543% (0.42 1.0 0.02 0.02) = 0.000% HN VAL 38 - HB VAL 97 19.72 +/- 4.48 0.002% * 0.0228% (0.18 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 97 21.59 +/- 6.56 0.002% * 0.0115% (0.09 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 97 20.32 +/- 4.69 0.001% * 0.0124% (0.10 1.0 0.02 0.02) = 0.000% HN THR 14 - HB VAL 97 20.43 +/- 5.46 0.002% * 0.0106% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1861 (8.31, 2.06, 33.13 ppm): 18 chemical-shift based assignments, quality = 0.723, support = 7.75, residual support = 84.6: HN VAL 39 - HB VAL 38 3.03 +/- 0.13 99.762% * 98.7656% (0.72 7.75 84.60) = 100.000% kept HN ASP- 83 - HB VAL 38 11.09 +/- 1.02 0.057% * 0.0633% (0.18 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 97 20.30 +/- 7.78 0.039% * 0.0543% (0.15 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 38 15.14 +/- 0.42 0.007% * 0.2374% (0.67 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 97 11.01 +/- 1.44 0.065% * 0.0145% (0.04 0.02 0.02) = 0.000% HN MET 102 - HB VAL 97 13.41 +/- 1.51 0.017% * 0.0521% (0.15 0.02 0.02) = 0.000% HN VAL 39 - HB VAL 97 19.17 +/- 4.51 0.010% * 0.0583% (0.17 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 97 27.60 +/- 6.45 0.010% * 0.0447% (0.13 0.02 0.02) = 0.000% HN MET 102 - HB VAL 38 25.06 +/- 6.52 0.002% * 0.2276% (0.65 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 97 18.42 +/- 4.27 0.013% * 0.0145% (0.04 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 38 23.65 +/- 5.96 0.003% * 0.0633% (0.18 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 38 22.40 +/- 1.25 0.001% * 0.1952% (0.55 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 97 28.77 +/- 6.73 0.009% * 0.0100% (0.03 0.02 0.02) = 0.000% HN SER 103 - HB VAL 97 16.32 +/- 1.84 0.005% * 0.0145% (0.04 0.02 0.02) = 0.000% HN SER 103 - HB VAL 38 26.74 +/- 6.23 0.001% * 0.0633% (0.18 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 38 23.16 +/- 1.25 0.001% * 0.0439% (0.12 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 38 48.55 +/-10.89 0.000% * 0.0633% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 97 41.82 +/- 4.45 0.000% * 0.0145% (0.04 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.03 A, kept. Peak 1862 (7.34, 0.89, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 7.19, residual support = 121.8: HN VAL 38 - QG2 VAL 38 3.64 +/- 0.16 81.596% * 64.3083% (0.93 7.29 124.55) = 97.788% kept HN THR 41 - QG2 VAL 38 6.65 +/- 0.40 2.307% * 32.0122% (0.93 3.63 0.02) = 1.376% kept QE PHE 16 - QG2 VAL 38 5.58 +/- 1.18 12.903% * 3.4583% (0.47 0.78 0.02) = 0.832% kept HN THR 14 - QG2 VAL 38 7.52 +/- 1.25 2.035% * 0.0819% (0.43 0.02 0.02) = 0.003% HD22 ASN 12 - QG2 VAL 38 10.29 +/- 2.05 0.502% * 0.0961% (0.51 0.02 0.02) = 0.001% HN THR 41 - QG1 VAL 97 15.58 +/- 4.40 0.486% * 0.0123% (0.06 0.02 0.02) = 0.000% QE PHE 16 - QG1 VAL 97 18.09 +/- 5.62 0.066% * 0.0062% (0.03 0.02 0.02) = 0.000% HN VAL 38 - QG1 VAL 97 16.69 +/- 3.94 0.033% * 0.0123% (0.06 0.02 0.02) = 0.000% HN THR 14 - QG1 VAL 97 17.44 +/- 4.55 0.042% * 0.0057% (0.03 0.02 0.02) = 0.000% HD22 ASN 12 - QG1 VAL 97 17.49 +/- 3.78 0.030% * 0.0067% (0.04 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.08 A, kept. Peak 1863 (7.84, 0.89, 62.90 ppm): 4 chemical-shift based assignments, quality = 0.0487, support = 3.43, residual support = 37.5: HN VAL 97 - QG1 VAL 97 2.58 +/- 0.43 99.988% * 83.7154% (0.05 3.43 37.47) = 99.999% kept HN VAL 97 - QG2 VAL 38 17.35 +/- 3.67 0.009% * 7.0163% (0.70 0.02 0.02) = 0.001% HN GLY 53 - QG2 VAL 38 18.36 +/- 1.06 0.001% * 8.6655% (0.87 0.02 0.02) = 0.000% HN GLY 53 - QG1 VAL 97 24.27 +/- 5.06 0.001% * 0.6028% (0.06 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1864 (8.32, 0.89, 62.90 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 7.99, residual support = 84.6: HN VAL 39 - QG2 VAL 38 3.62 +/- 0.35 97.885% * 98.8228% (0.97 7.99 84.60) = 99.999% kept HN ASP- 83 - QG2 VAL 38 9.77 +/- 1.11 0.317% * 0.1109% (0.43 0.02 0.02) = 0.000% HN LEU 28 - QG2 VAL 38 14.06 +/- 0.48 0.032% * 0.2452% (0.96 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 97 8.81 +/- 1.35 0.858% * 0.0077% (0.03 0.02 0.02) = 0.000% HN GLU- 101 - QG2 VAL 38 20.28 +/- 5.69 0.058% * 0.1109% (0.43 0.02 0.02) = 0.000% HN MET 102 - QG2 VAL 38 21.39 +/- 6.17 0.025% * 0.1301% (0.51 0.02 0.02) = 0.000% HN MET 102 - QG1 VAL 97 10.68 +/- 1.50 0.299% * 0.0091% (0.04 0.02 0.02) = 0.000% HN LEU 28 - QG1 VAL 97 17.60 +/- 6.69 0.147% * 0.0171% (0.07 0.02 0.02) = 0.000% HN VAL 39 - QG1 VAL 97 16.27 +/- 3.91 0.099% * 0.0172% (0.07 0.02 0.02) = 0.000% HN ASN 88 - QG2 VAL 38 14.40 +/- 2.17 0.039% * 0.0433% (0.17 0.02 0.02) = 0.000% HN GLN 56 - QG2 VAL 38 18.56 +/- 1.15 0.007% * 0.2283% (0.89 0.02 0.02) = 0.000% HN GLU- 3 - QG2 VAL 38 16.29 +/- 0.95 0.014% * 0.0617% (0.24 0.02 0.02) = 0.000% HN ASP- 83 - QG1 VAL 97 15.99 +/- 3.44 0.072% * 0.0077% (0.03 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 97 23.75 +/- 5.24 0.029% * 0.0159% (0.06 0.02 0.02) = 0.000% HN ASN 88 - QG1 VAL 97 15.72 +/- 3.67 0.102% * 0.0030% (0.01 0.02 0.02) = 0.000% HN ASP- 105 - QG2 VAL 38 26.68 +/- 7.09 0.003% * 0.0433% (0.17 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 97 18.33 +/- 2.05 0.010% * 0.0030% (0.01 0.02 0.02) = 0.000% HN ASP- 112 - QG2 VAL 38 40.69 +/- 9.74 0.000% * 0.1109% (0.43 0.02 0.02) = 0.000% HN GLU- 3 - QG1 VAL 97 24.72 +/- 5.55 0.003% * 0.0043% (0.02 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 97 34.42 +/- 3.44 0.000% * 0.0077% (0.03 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.27 A, kept. Peak 1865 (8.31, 1.00, 63.22 ppm): 27 chemical-shift based assignments, quality = 0.895, support = 7.16, residual support = 84.6: HN VAL 39 - QG1 VAL 38 4.02 +/- 0.17 97.112% * 96.9078% (0.89 7.16 84.60) = 99.996% kept HN LEU 28 - QG2 THR 62 8.66 +/- 0.84 1.202% * 0.1735% (0.57 0.02 18.47) = 0.002% HN LEU 28 - QG1 VAL 38 12.90 +/- 0.58 0.090% * 0.2520% (0.83 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 62 12.64 +/- 1.81 0.155% * 0.1427% (0.47 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 106 37.75 +/-11.14 0.115% * 0.1917% (0.63 0.02 0.02) = 0.000% HN ASP- 83 - QG1 VAL 38 11.17 +/- 0.87 0.260% * 0.0672% (0.22 0.02 0.02) = 0.000% HN ASP- 83 - QG2 THR 62 12.30 +/- 2.34 0.346% * 0.0462% (0.15 0.02 0.02) = 0.000% HN MET 102 - QG2 THR 106 13.87 +/- 0.77 0.061% * 0.2235% (0.74 0.02 0.02) = 0.000% HN SER 103 - QG2 THR 106 11.72 +/- 0.74 0.170% * 0.0621% (0.21 0.02 0.02) = 0.000% HN VAL 39 - QG2 THR 62 15.82 +/- 2.10 0.043% * 0.1863% (0.62 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 106 12.51 +/- 0.86 0.117% * 0.0621% (0.21 0.02 0.02) = 0.000% HN ASP- 55 - QG2 THR 106 38.33 +/-11.75 0.122% * 0.0431% (0.14 0.02 0.02) = 0.000% HN MET 102 - QG1 VAL 38 21.36 +/- 5.51 0.019% * 0.2416% (0.80 0.02 0.02) = 0.000% HN ASP- 55 - QG2 THR 62 14.18 +/- 1.74 0.068% * 0.0320% (0.11 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 38 20.26 +/- 5.15 0.028% * 0.0672% (0.22 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 38 19.67 +/- 1.04 0.008% * 0.2072% (0.69 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 106 16.39 +/- 1.45 0.025% * 0.0621% (0.21 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 62 43.72 +/- 9.63 0.022% * 0.0462% (0.15 0.02 0.02) = 0.000% HN VAL 39 - QG2 THR 106 29.88 +/- 6.99 0.003% * 0.2503% (0.83 0.02 0.02) = 0.000% HN MET 102 - QG2 THR 62 24.11 +/- 4.45 0.004% * 0.1663% (0.55 0.02 0.02) = 0.000% HN SER 103 - QG1 VAL 38 22.66 +/- 5.33 0.009% * 0.0672% (0.22 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 62 22.56 +/- 4.72 0.007% * 0.0462% (0.15 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 106 32.60 +/- 6.69 0.001% * 0.2332% (0.77 0.02 0.02) = 0.000% HN ASP- 55 - QG1 VAL 38 20.24 +/- 1.01 0.006% * 0.0466% (0.15 0.02 0.02) = 0.000% HN SER 103 - QG2 THR 62 25.99 +/- 4.42 0.002% * 0.0462% (0.15 0.02 0.02) = 0.000% HN ASP- 83 - QG2 THR 106 31.08 +/- 7.34 0.002% * 0.0621% (0.21 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 38 40.59 +/- 9.24 0.000% * 0.0672% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.49 A, kept. Peak 1866 (8.03, 1.00, 63.22 ppm): 18 chemical-shift based assignments, quality = 0.304, support = 1.35, residual support = 32.3: HN LEU 35 - QG1 VAL 38 4.77 +/- 0.48 27.300% * 73.4664% (0.31 1.38 33.06) = 97.704% kept HN LYS+ 109 - QG2 THR 106 4.01 +/- 0.25 68.227% * 0.5573% (0.16 0.02 0.02) = 1.852% kept HN LYS+ 92 - QG2 THR 62 14.12 +/- 6.25 2.916% * 2.1238% (0.62 0.02 0.02) = 0.302% HN ASP- 44 - QG1 VAL 38 9.06 +/- 0.60 0.536% * 3.4094% (0.99 0.02 0.02) = 0.089% HN PHE 91 - QG2 THR 62 13.50 +/- 5.65 0.655% * 0.5905% (0.17 0.02 0.02) = 0.019% HN ASP- 44 - QG2 THR 62 12.33 +/- 2.10 0.148% * 2.3471% (0.68 0.02 0.02) = 0.017% HN LYS+ 92 - QG1 VAL 38 17.74 +/- 3.01 0.071% * 3.0849% (0.89 0.02 0.02) = 0.011% HN LEU 35 - QG2 THR 62 12.64 +/- 1.61 0.100% * 0.7309% (0.21 0.02 0.02) = 0.004% HN VAL 114 - QG2 THR 106 16.87 +/- 1.45 0.014% * 1.4268% (0.41 0.02 0.02) = 0.001% HN PHE 91 - QG1 VAL 38 17.19 +/- 2.20 0.019% * 0.8577% (0.25 0.02 0.02) = 0.001% HN VAL 114 - QG2 THR 62 47.35 +/-10.33 0.007% * 1.0617% (0.31 0.02 0.02) = 0.000% HN ASP- 44 - QG2 THR 106 29.58 +/- 5.70 0.001% * 3.1543% (0.91 0.02 0.02) = 0.000% HN LYS+ 92 - QG2 THR 106 29.69 +/- 4.50 0.001% * 2.8541% (0.83 0.02 0.02) = 0.000% HN LYS+ 109 - QG2 THR 62 36.94 +/- 7.47 0.004% * 0.4147% (0.12 0.02 0.02) = 0.000% HN LEU 35 - QG2 THR 106 30.46 +/- 6.21 0.001% * 0.9822% (0.28 0.02 0.02) = 0.000% HN LYS+ 109 - QG1 VAL 38 33.44 +/- 8.44 0.001% * 0.6024% (0.17 0.02 0.02) = 0.000% HN PHE 91 - QG2 THR 106 30.41 +/- 5.33 0.001% * 0.7935% (0.23 0.02 0.02) = 0.000% HN VAL 114 - QG1 VAL 38 44.47 +/- 9.50 0.000% * 1.5422% (0.45 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 1867 (7.34, 1.00, 63.22 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 7.95, residual support = 124.5: HN VAL 38 - QG1 VAL 38 2.37 +/- 0.42 99.556% * 97.9838% (0.96 7.95 124.55) = 99.999% kept HN THR 41 - QG1 VAL 38 6.84 +/- 0.57 0.216% * 0.2463% (0.96 0.02 0.02) = 0.001% QE PHE 16 - QG1 VAL 38 7.71 +/- 1.06 0.120% * 0.1242% (0.49 0.02 0.02) = 0.000% HN THR 14 - QG1 VAL 38 9.72 +/- 1.15 0.038% * 0.1144% (0.45 0.02 0.02) = 0.000% HD22 ASN 12 - QG1 VAL 38 11.93 +/- 1.98 0.023% * 0.1343% (0.52 0.02 0.02) = 0.000% HD22 ASN 12 - QG2 THR 62 13.46 +/- 2.36 0.029% * 0.0925% (0.36 0.02 0.02) = 0.000% HN THR 14 - QG2 THR 62 15.76 +/- 2.48 0.008% * 0.0788% (0.31 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 62 16.04 +/- 2.22 0.004% * 0.1696% (0.66 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 62 16.06 +/- 1.87 0.003% * 0.1696% (0.66 0.02 0.02) = 0.000% QE PHE 16 - QG2 THR 62 18.49 +/- 2.40 0.003% * 0.0855% (0.33 0.02 0.02) = 0.000% HN THR 41 - QG2 THR 106 29.31 +/- 6.75 0.000% * 0.2279% (0.89 0.02 0.02) = 0.000% QE PHE 16 - QG2 THR 106 28.85 +/- 9.82 0.000% * 0.1150% (0.45 0.02 0.02) = 0.000% HN VAL 38 - QG2 THR 106 29.99 +/- 6.90 0.000% * 0.2279% (0.89 0.02 0.02) = 0.000% HN THR 14 - QG2 THR 106 31.21 +/- 9.22 0.000% * 0.1059% (0.41 0.02 0.02) = 0.000% HD22 ASN 12 - QG2 THR 106 31.86 +/- 7.94 0.000% * 0.1242% (0.49 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.04 A, kept. Peak 1868 (4.31, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.751, support = 0.02, residual support = 0.02: HA VAL 82 - HA VAL 39 8.96 +/- 1.00 92.665% * 4.8652% (0.84 1.00 0.02 0.02) = 70.491% kept T HA SER 95 - HA VAL 39 19.32 +/- 3.74 4.702% * 31.7543% (0.55 10.00 0.02 0.02) = 23.345% kept T HA ASP- 75 - HA VAL 39 19.89 +/- 1.12 0.970% * 22.0070% (0.38 10.00 0.02 0.02) = 3.338% kept T HA ASP- 55 - HA VAL 39 22.96 +/- 1.86 0.398% * 33.7179% (0.58 10.00 0.02 0.02) = 2.100% kept HB2 SER 27 - HA VAL 39 18.96 +/- 0.48 1.202% * 3.7513% (0.65 1.00 0.02 0.02) = 0.705% kept HA LYS+ 109 - HA VAL 39 41.03 +/-10.38 0.043% * 2.3893% (0.41 1.00 0.02 0.02) = 0.016% HA THR 111 - HA VAL 39 46.19 +/-11.02 0.020% * 1.5150% (0.26 1.00 0.02 0.02) = 0.005% Distance limit 3.32 A violated in 20 structures by 5.51 A, eliminated. Peak unassigned. Peak 1869 (7.34, 3.87, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.747, support = 5.31, residual support = 60.1: HN THR 41 - HA VAL 39 4.74 +/- 0.48 43.042% * 37.8906% (0.68 5.13 39.49) = 50.820% kept HN VAL 38 - HA VAL 39 4.98 +/- 0.10 29.270% * 51.8684% (0.84 5.68 84.60) = 47.308% kept HN THR 14 - HA VAL 39 6.56 +/- 1.46 12.574% * 3.4484% (0.21 1.50 0.02) = 1.351% kept HD22 ASN 12 - HA VAL 39 9.55 +/- 2.37 2.254% * 6.6587% (0.65 0.95 0.11) = 0.468% QE PHE 16 - HA VAL 39 7.14 +/- 1.95 12.860% * 0.1339% (0.62 0.02 0.02) = 0.054% Distance limit 4.23 A violated in 0 structures by 0.07 A, kept. Peak 1870 (7.87, 3.87, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.71, support = 6.56, residual support = 79.8: O HN GLY 40 - HA VAL 39 3.46 +/- 0.09 99.985% * 99.8269% (0.71 10.0 6.56 79.78) = 100.000% kept HN VAL 97 - HA VAL 39 19.30 +/- 4.66 0.015% * 0.0536% (0.38 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 39 62.78 +/-13.56 0.000% * 0.1195% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1871 (8.30, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 6.78, residual support = 96.1: O HN VAL 39 - HA VAL 39 2.92 +/- 0.02 99.990% * 99.6027% (0.58 10.0 6.78 96.07) = 100.000% kept HN MET 102 - HA VAL 39 24.54 +/- 7.55 0.006% * 0.1399% (0.82 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 39 18.33 +/- 0.45 0.002% * 0.0879% (0.52 1.0 0.02 0.02) = 0.000% HN SER 103 - HA VAL 39 26.25 +/- 7.05 0.001% * 0.0596% (0.35 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 39 23.33 +/- 1.44 0.000% * 0.0650% (0.38 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 39 24.14 +/- 1.49 0.000% * 0.0448% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1872 (8.40, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.484, support = 0.0199, residual support = 0.91: HN ALA 13 - HA VAL 39 6.85 +/- 1.83 94.157% * 15.9978% (0.48 0.02 0.97) = 93.881% kept HN SER 95 - HA VAL 39 18.05 +/- 3.97 4.408% * 17.1388% (0.52 0.02 0.02) = 4.709% kept HN GLU- 98 - HA VAL 39 19.96 +/- 4.98 0.621% * 26.0845% (0.78 0.02 0.02) = 1.010% kept HN LEU 50 - HA VAL 39 17.60 +/- 1.14 0.620% * 8.7215% (0.26 0.02 0.02) = 0.337% HN VAL 4 - HA VAL 39 22.24 +/- 1.03 0.187% * 4.3599% (0.13 0.02 0.02) = 0.051% HN ARG+ 110 - HA VAL 39 42.64 +/-10.56 0.007% * 27.6975% (0.83 0.02 0.02) = 0.012% Distance limit 3.85 A violated in 16 structures by 2.96 A, eliminated. Peak unassigned. Peak 1873 (7.34, 1.87, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.478, support = 5.86, residual support = 48.7: HN THR 41 - HB VAL 39 3.59 +/- 0.62 72.697% * 50.5083% (0.48 5.89 39.49) = 79.528% kept HN VAL 38 - HB VAL 39 4.71 +/- 0.47 19.184% * 49.2319% (0.48 5.74 84.60) = 20.456% kept HD22 ASN 12 - HB VAL 39 8.54 +/- 2.39 4.278% * 0.0935% (0.26 0.02 0.11) = 0.009% HN THR 14 - HB VAL 39 7.01 +/- 1.19 2.901% * 0.0797% (0.22 0.02 0.02) = 0.005% QE PHE 16 - HB VAL 39 9.22 +/- 1.85 0.940% * 0.0865% (0.24 0.02 0.02) = 0.002% Distance limit 3.84 A violated in 0 structures by 0.04 A, kept. Peak 1874 (7.88, 1.87, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.491, support = 7.51, residual support = 79.8: HN GLY 40 - HB VAL 39 3.57 +/- 0.45 99.986% * 99.7001% (0.49 7.51 79.78) = 100.000% kept HN VAL 97 - HB VAL 39 18.29 +/- 3.69 0.014% * 0.0596% (0.11 0.02 0.02) = 0.000% HN LYS+ 118 - HB VAL 39 62.53 +/-12.87 0.000% * 0.2403% (0.44 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.07 A, kept. Peak 1875 (8.30, 1.87, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.34, support = 7.52, residual support = 96.1: O HN VAL 39 - HB VAL 39 2.61 +/- 0.44 99.995% * 99.6027% (0.34 10.0 7.52 96.07) = 100.000% kept HN LEU 28 - HB VAL 39 16.18 +/- 0.64 0.002% * 0.0879% (0.30 1.0 0.02 0.02) = 0.000% HN MET 102 - HB VAL 39 23.96 +/- 6.33 0.001% * 0.1399% (0.48 1.0 0.02 0.02) = 0.000% HN SER 103 - HB VAL 39 25.77 +/- 5.84 0.000% * 0.0596% (0.20 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 39 22.38 +/- 1.29 0.000% * 0.0650% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 39 23.38 +/- 1.39 0.000% * 0.0448% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.05 A, kept. Peak 1876 (7.34, 0.92, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 5.64, residual support = 61.0: HN VAL 38 - QG1 VAL 39 4.00 +/- 0.37 33.019% * 42.6633% (0.84 5.57 84.60) = 50.501% kept HN THR 41 - QG1 VAL 39 4.31 +/- 1.15 27.781% * 46.3459% (0.84 6.05 39.49) = 46.157% kept HN THR 14 - QG1 VAL 39 5.07 +/- 1.29 24.116% * 1.6819% (0.39 0.47 0.02) = 1.454% kept QE PHE 16 - QG1 VAL 39 6.83 +/- 1.54 4.687% * 7.7293% (0.42 2.00 0.02) = 1.299% kept HD22 ASN 12 - QG1 VAL 39 6.75 +/- 2.05 10.397% * 1.5795% (0.46 0.38 0.11) = 0.589% kept Distance limit 3.57 A violated in 0 structures by 0.03 A, kept. Peak 1877 (7.68, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.688, support = 0.0199, residual support = 0.0199: HN LYS+ 33 - QG1 VAL 39 7.95 +/- 0.74 96.238% * 44.5772% (0.69 0.02 0.02) = 97.333% kept HN VAL 73 - QG1 VAL 39 14.95 +/- 0.80 2.513% * 38.2403% (0.59 0.02 0.02) = 2.180% kept HN GLY 72 - QG1 VAL 39 16.73 +/- 0.84 1.250% * 17.1825% (0.27 0.02 0.02) = 0.487% Distance limit 3.76 A violated in 20 structures by 4.16 A, eliminated. Peak unassigned. Peak 1878 (8.31, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 6.82, residual support = 96.1: HN VAL 39 - QG1 VAL 39 2.59 +/- 0.35 98.445% * 98.9106% (0.78 6.82 96.07) = 99.999% kept HN ASP- 83 - QG1 VAL 39 5.91 +/- 0.87 1.540% * 0.0720% (0.19 0.02 2.03) = 0.001% HN LEU 28 - QG1 VAL 39 13.27 +/- 0.59 0.006% * 0.2702% (0.72 0.02 0.02) = 0.000% HN MET 102 - QG1 VAL 39 20.36 +/- 5.68 0.002% * 0.2590% (0.69 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 39 17.63 +/- 1.08 0.001% * 0.2222% (0.59 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 39 19.12 +/- 5.16 0.003% * 0.0720% (0.19 0.02 0.02) = 0.000% HN SER 103 - QG1 VAL 39 21.88 +/- 5.36 0.001% * 0.0720% (0.19 0.02 0.02) = 0.000% HN ASP- 55 - QG1 VAL 39 18.39 +/- 1.19 0.001% * 0.0499% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 39 40.20 +/- 9.07 0.000% * 0.0720% (0.19 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.02 A, kept. Peak 1879 (7.87, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 7.01, residual support = 79.8: HN GLY 40 - QG1 VAL 39 3.83 +/- 0.72 99.937% * 99.5080% (0.72 7.01 79.78) = 100.000% kept HN VAL 97 - QG1 VAL 39 15.49 +/- 3.01 0.063% * 0.1523% (0.39 0.02 0.02) = 0.000% HN LYS+ 118 - QG1 VAL 39 52.58 +/-11.02 0.000% * 0.3397% (0.87 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.01 A, kept. Peak 1880 (7.34, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.939, support = 7.72, residual support = 39.9: HN THR 41 - QG2 VAL 39 3.18 +/- 0.80 39.669% * 53.6862% (0.97 7.87 39.49) = 94.740% kept HN VAL 38 - QG2 VAL 39 5.31 +/- 0.72 1.354% * 39.8597% (0.97 5.84 84.60) = 2.401% kept HN THR 14 - QG2 THR 10 4.12 +/- 1.65 23.110% * 1.8091% (0.06 4.11 6.26) = 1.860% kept HD22 ASN 12 - QG2 THR 10 4.86 +/- 1.11 7.689% * 2.5753% (0.07 4.99 38.97) = 0.881% kept HN THR 14 - QG2 VAL 39 4.72 +/- 1.54 17.990% * 0.0634% (0.45 0.02 0.02) = 0.051% HD22 ASN 12 - QG2 VAL 39 6.14 +/- 1.97 6.493% * 0.0744% (0.53 0.02 0.11) = 0.021% HN VAL 38 - QG2 THR 10 7.66 +/- 1.40 0.331% * 1.1832% (0.13 1.25 0.02) = 0.017% HN THR 41 - QG2 THR 10 6.95 +/- 1.84 0.910% * 0.3982% (0.13 0.42 0.02) = 0.016% QE PHE 16 - QG2 VAL 39 7.47 +/- 1.69 2.022% * 0.0688% (0.49 0.02 0.02) = 0.006% QE PHE 16 - QG2 THR 10 8.09 +/- 1.51 0.433% * 0.2817% (0.07 0.59 0.02) = 0.005% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1881 (7.86, 0.84, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.59, residual support = 79.8: HN GLY 40 - QG2 VAL 39 3.64 +/- 0.60 95.301% * 99.1740% (0.61 7.59 79.78) = 99.998% kept HN GLY 40 - QG2 THR 10 7.37 +/- 1.80 4.567% * 0.0363% (0.08 0.02 0.17) = 0.002% HN VAL 97 - QG2 VAL 39 15.19 +/- 3.50 0.092% * 0.2959% (0.69 0.02 0.02) = 0.000% HN VAL 97 - QG2 THR 10 15.62 +/- 3.20 0.040% * 0.0411% (0.10 0.02 0.02) = 0.000% HN LYS+ 118 - QG2 VAL 39 52.02 +/-11.07 0.000% * 0.3976% (0.92 0.02 0.02) = 0.000% HN LYS+ 118 - QG2 THR 10 53.52 +/-11.74 0.000% * 0.0552% (0.13 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1882 (8.32, 0.84, 22.78 ppm): 20 chemical-shift based assignments, quality = 0.969, support = 6.4, residual support = 92.4: HN VAL 39 - QG2 VAL 39 3.46 +/- 0.57 51.153% * 84.2662% (1.00 6.57 96.07) = 96.098% kept HN ASP- 83 - QG2 THR 10 4.09 +/- 1.04 34.660% * 2.5521% (0.06 3.20 3.46) = 1.972% kept HN ASP- 83 - QG2 VAL 39 5.16 +/- 0.74 8.255% * 8.6237% (0.45 1.50 2.03) = 1.587% kept HN VAL 39 - QG2 THR 10 6.31 +/- 1.60 4.496% * 3.4083% (0.14 1.92 1.94) = 0.342% HN ASN 88 - QG2 VAL 39 9.28 +/- 2.13 0.667% * 0.0449% (0.18 0.02 0.02) = 0.001% HN GLU- 101 - QG2 VAL 39 18.87 +/- 5.17 0.101% * 0.1150% (0.45 0.02 0.02) = 0.000% HN MET 102 - QG2 VAL 39 20.04 +/- 5.84 0.033% * 0.1349% (0.53 0.02 0.02) = 0.000% HN ASN 88 - QG2 THR 10 8.59 +/- 1.70 0.559% * 0.0062% (0.02 0.02 0.02) = 0.000% HN LEU 28 - QG2 VAL 39 14.55 +/- 0.72 0.010% * 0.2542% (0.99 0.02 0.02) = 0.000% HN LEU 28 - QG2 THR 10 12.93 +/- 1.26 0.032% * 0.0353% (0.14 0.02 0.02) = 0.000% HN GLN 56 - QG2 VAL 39 18.70 +/- 1.19 0.003% * 0.2367% (0.92 0.02 0.02) = 0.000% HN GLN 56 - QG2 THR 10 14.52 +/- 1.85 0.016% * 0.0328% (0.13 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 20.00 +/- 4.75 0.007% * 0.0160% (0.06 0.02 0.02) = 0.000% HN GLU- 3 - QG2 VAL 39 20.46 +/- 0.82 0.001% * 0.0640% (0.25 0.02 0.02) = 0.000% HN MET 102 - QG2 THR 10 21.39 +/- 5.36 0.004% * 0.0187% (0.07 0.02 0.02) = 0.000% HN ASP- 105 - QG2 VAL 39 25.72 +/- 6.57 0.001% * 0.0449% (0.18 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 19.13 +/- 0.95 0.002% * 0.0089% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - QG2 VAL 39 39.83 +/- 8.95 0.000% * 0.1150% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 10 27.28 +/- 6.45 0.001% * 0.0062% (0.02 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 41.38 +/- 9.53 0.000% * 0.0160% (0.06 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.04 A, kept. Peak 1883 (4.26, 0.92, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.751, support = 4.31, residual support = 26.3: HA LEU 35 - QG1 VAL 39 4.10 +/- 0.46 99.527% * 98.1656% (0.75 4.31 26.32) = 99.999% kept HA GLU- 94 - QG1 VAL 39 14.76 +/- 3.00 0.174% * 0.2761% (0.46 0.02 0.02) = 0.000% HB THR 62 - QG1 VAL 39 14.65 +/- 2.93 0.117% * 0.3810% (0.63 0.02 0.02) = 0.000% HA MET 26 - QG1 VAL 39 14.14 +/- 0.66 0.074% * 0.2761% (0.46 0.02 0.02) = 0.000% HA LEU 71 - QG1 VAL 39 16.31 +/- 0.92 0.030% * 0.4706% (0.78 0.02 0.02) = 0.000% HA GLU- 101 - QG1 VAL 39 19.41 +/- 5.52 0.075% * 0.1168% (0.19 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 39 34.40 +/- 8.26 0.001% * 0.1168% (0.19 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 39 38.69 +/- 8.87 0.001% * 0.1969% (0.32 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 2 structures by 0.33 A, kept. Peak 1884 (4.50, 0.92, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.676, support = 0.871, residual support = 5.55: T HB THR 11 - QG1 VAL 39 5.39 +/- 2.03 39.761% * 89.0067% (0.69 10.00 0.84 4.14) = 95.597% kept HA THR 41 - QG1 VAL 39 6.22 +/- 0.93 16.473% * 9.0239% (0.32 1.00 1.81 39.49) = 4.015% kept HA THR 14 - QG1 VAL 39 6.07 +/- 1.74 33.078% * 0.2637% (0.86 1.00 0.02 0.02) = 0.236% HA ALA 13 - QG1 VAL 39 6.62 +/- 1.13 8.465% * 0.6423% (0.39 1.00 0.11 0.97) = 0.147% HA ASP- 44 - QG1 VAL 39 7.88 +/- 1.03 1.666% * 0.0411% (0.13 1.00 0.02 0.02) = 0.002% HA ASP- 93 - QG1 VAL 39 13.24 +/- 2.63 0.247% * 0.2456% (0.80 1.00 0.02 0.02) = 0.002% HA ASP- 90 - QG1 VAL 39 13.34 +/- 2.52 0.143% * 0.2386% (0.78 1.00 0.02 0.02) = 0.001% HA MET 96 - QG1 VAL 39 15.53 +/- 2.85 0.070% * 0.2608% (0.85 1.00 0.02 0.02) = 0.000% HA THR 62 - QG1 VAL 39 14.06 +/- 2.56 0.065% * 0.2033% (0.66 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG1 VAL 39 14.78 +/- 0.49 0.033% * 0.0740% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 10 structures by 0.87 A, kept. Peak 1885 (2.42, 0.84, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.2, support = 1.46, residual support = 2.36: HB3 ASP- 83 - QG2 VAL 39 5.42 +/- 0.99 50.585% * 71.1854% (0.25 1.14 2.03) = 77.077% kept HB3 ASP- 83 - QG2 THR 10 5.67 +/- 1.11 48.675% * 21.9732% (0.03 2.54 3.46) = 22.894% kept HG3 MET 26 - QG2 VAL 39 13.90 +/- 1.03 0.218% * 4.8958% (0.98 0.02 0.02) = 0.023% HG3 MET 26 - QG2 THR 10 13.17 +/- 1.37 0.356% * 0.6793% (0.14 0.02 0.02) = 0.005% HB3 ASP- 55 - QG2 VAL 39 20.00 +/- 1.73 0.027% * 1.1120% (0.22 0.02 0.02) = 0.001% HB3 ASP- 55 - QG2 THR 10 15.97 +/- 2.26 0.138% * 0.1543% (0.03 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 13 structures by 1.08 A, kept. Peak 1886 (2.85, 0.84, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 1.44, residual support = 2.33: HB2 ASP- 83 - QG2 VAL 39 4.46 +/- 0.68 53.791% * 76.2921% (0.45 1.14 2.03) = 78.929% kept HB2 ASP- 83 - QG2 THR 10 4.99 +/- 1.54 46.209% * 23.7079% (0.06 2.56 3.46) = 21.071% kept Distance limit 3.85 A violated in 1 structures by 0.20 A, kept. Peak 1887 (7.32, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 6.97, residual support = 46.4: O HN THR 41 - HA1 GLY 40 3.18 +/- 0.31 96.515% * 99.8139% (0.85 10.0 6.97 46.43) = 99.998% kept HN VAL 38 - HA1 GLY 40 5.66 +/- 0.45 3.239% * 0.0651% (0.55 1.0 0.02 9.54) = 0.002% HN THR 14 - HA1 GLY 40 10.48 +/- 1.65 0.192% * 0.1032% (0.88 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA1 GLY 40 12.32 +/- 2.25 0.054% * 0.0178% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1888 (7.87, 4.05, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.672, support = 5.17, residual support = 28.2: O HN GLY 40 - HA1 GLY 40 2.47 +/- 0.26 99.992% * 99.7717% (0.67 10.0 5.17 28.16) = 100.000% kept HN VAL 97 - HA1 GLY 40 19.14 +/- 5.07 0.008% * 0.0881% (0.59 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 40 61.40 +/-12.94 0.000% * 0.1402% (0.94 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1889 (7.33, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 5.75, residual support = 46.2: O HN THR 41 - HA2 GLY 40 3.35 +/- 0.36 95.639% * 83.8634% (1.00 10.0 5.76 46.43) = 99.324% kept HN VAL 38 - HA2 GLY 40 5.89 +/- 0.36 3.405% * 16.0276% (0.83 1.0 4.57 9.54) = 0.676% kept QE PHE 16 - HA2 GLY 40 10.33 +/- 2.28 0.653% * 0.0259% (0.31 1.0 0.02 0.02) = 0.000% HN THR 14 - HA2 GLY 40 10.26 +/- 1.50 0.184% * 0.0544% (0.65 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA2 GLY 40 12.26 +/- 2.32 0.118% * 0.0287% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1890 (7.87, 3.75, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.41, residual support = 28.2: O HN GLY 40 - HA2 GLY 40 2.65 +/- 0.24 99.991% * 99.7717% (0.69 10.0 5.41 28.16) = 100.000% kept HN VAL 97 - HA2 GLY 40 19.34 +/- 5.39 0.009% * 0.0881% (0.61 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 61.47 +/-13.02 0.000% * 0.1402% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1891 (4.78, 3.85, 28.60 ppm): 1 chemical-shift based assignment, quality = 0.0785, support = 0.02, residual support = 0.02: HA GLN 49 - HB THR 41 17.30 +/- 1.82 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept Distance limit 4.11 A violated in 20 structures by 13.19 A, eliminated. Peak unassigned. Peak 1892 (7.33, 3.85, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.447, support = 4.27, residual support = 48.5: O HN THR 41 - HB THR 41 2.85 +/- 0.31 97.997% * 99.7868% (0.45 10.0 4.27 48.49) = 99.999% kept HN VAL 38 - HB THR 41 7.26 +/- 0.73 0.945% * 0.0835% (0.37 1.0 0.02 0.02) = 0.001% HN THR 14 - HB THR 41 8.47 +/- 2.29 0.392% * 0.0647% (0.29 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB THR 41 9.34 +/- 3.35 0.598% * 0.0341% (0.15 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB THR 41 10.89 +/- 1.68 0.067% * 0.0309% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1893 (7.71, 3.85, 28.60 ppm): 3 chemical-shift based assignments, quality = 0.439, support = 3.83, residual support = 41.6: HN THR 42 - HB THR 41 4.01 +/- 0.44 99.758% * 99.5146% (0.44 3.83 41.57) = 100.000% kept HN LYS+ 34 - HB THR 41 11.48 +/- 0.96 0.239% * 0.1637% (0.14 0.02 0.02) = 0.000% HN VAL 73 - HB THR 41 22.28 +/- 1.45 0.004% * 0.3217% (0.27 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.10 A, kept. Peak 1894 (0.84, 3.85, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.388, support = 1.95, residual support = 39.4: T QG2 VAL 39 - HB THR 41 3.01 +/- 1.60 83.211% * 92.0041% (0.39 10.00 1.96 39.49) = 99.806% kept T QG2 THR 10 - HB THR 41 6.70 +/- 2.43 2.221% * 3.5304% (0.31 10.00 0.09 0.02) = 0.102% QD2 LEU 37 - HB THR 41 7.61 +/- 1.57 13.973% * 0.4937% (0.17 1.00 0.24 0.16) = 0.090% T QG2 VAL 84 - HB THR 41 9.61 +/- 1.52 0.068% * 1.0742% (0.44 10.00 0.02 3.47) = 0.001% T QG1 VAL 84 - HB THR 41 9.98 +/- 1.80 0.050% * 0.8678% (0.36 10.00 0.02 3.47) = 0.001% QG2 ILE 9 - HB THR 41 8.09 +/- 1.99 0.385% * 0.0905% (0.37 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB THR 41 10.68 +/- 1.07 0.056% * 0.0787% (0.33 1.00 0.02 0.02) = 0.000% T QD1 LEU 68 - HB THR 41 15.78 +/- 0.68 0.005% * 0.4859% (0.20 10.00 0.02 0.02) = 0.000% QG2 ILE 79 - HB THR 41 11.93 +/- 1.26 0.021% * 0.1081% (0.45 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB THR 41 21.47 +/- 0.93 0.001% * 1.0623% (0.44 10.00 0.02 0.02) = 0.000% T QD1 LEU 50 - HB THR 41 18.10 +/- 1.32 0.002% * 0.1672% (0.07 10.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB THR 41 15.08 +/- 2.78 0.007% * 0.0370% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 3 structures by 0.43 A, kept. Peak 1895 (1.74, 3.85, 28.60 ppm): 13 chemical-shift based assignments, quality = 0.307, support = 0.0198, residual support = 0.0699: T HD2 LYS+ 33 - HB THR 41 11.40 +/- 1.34 12.023% * 21.0443% (0.24 10.00 0.02 0.02) = 41.217% kept HB2 LEU 37 - HB THR 41 8.67 +/- 1.99 45.537% * 3.7837% (0.42 1.00 0.02 0.16) = 28.067% kept T HD2 LYS+ 34 - HB THR 41 13.59 +/- 1.37 3.679% * 32.0287% (0.36 10.00 0.02 0.02) = 19.196% kept HG LEU 37 - HB THR 41 9.24 +/- 1.60 27.451% * 1.7933% (0.20 1.00 0.02 0.16) = 8.019% kept T HB3 LEU 71 - HB THR 41 21.24 +/- 1.22 0.293% * 30.5683% (0.34 10.00 0.02 0.02) = 1.457% kept QB LYS+ 92 - HB THR 41 15.09 +/- 3.61 8.150% * 0.8905% (0.10 1.00 0.02 0.02) = 1.182% kept QB ARG+ 78 - HB THR 41 17.14 +/- 1.69 1.245% * 2.1044% (0.24 1.00 0.02 0.02) = 0.427% QD1 LEU 71 - HB THR 41 17.04 +/- 1.49 1.339% * 1.7933% (0.20 1.00 0.02 0.02) = 0.391% QB LYS+ 109 - HB THR 41 35.34 +/- 8.37 0.057% * 1.9470% (0.22 1.00 0.02 0.02) = 0.018% HB VAL 4 - HB THR 41 23.06 +/- 1.39 0.149% * 0.7005% (0.08 1.00 0.02 0.02) = 0.017% QD LYS+ 109 - HB THR 41 35.84 +/- 8.97 0.074% * 0.6172% (0.07 1.00 0.02 0.02) = 0.007% QB LYS+ 119 - HB THR 41 58.05 +/-12.27 0.002% * 1.3644% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HB THR 41 60.73 +/-12.71 0.001% * 1.3644% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 17 structures by 3.26 A, eliminated. Peak unassigned. Peak 1896 (2.41, 3.85, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.35, support = 0.02, residual support = 0.02: HG3 MET 26 - HB THR 41 17.84 +/- 1.43 89.756% * 64.1067% (0.36 0.02 0.02) = 93.993% kept HB3 ASP- 55 - HB THR 41 26.94 +/- 2.78 10.244% * 35.8933% (0.20 0.02 0.02) = 6.007% kept Distance limit 4.26 A violated in 20 structures by 13.25 A, eliminated. Peak unassigned. Peak 1897 (2.83, 3.85, 28.60 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 0.02, residual support = 0.02: HB3 ASN 12 - HB THR 41 9.44 +/- 3.46 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.66 A violated in 19 structures by 4.79 A, eliminated. Peak unassigned. Peak 1898 (1.88, 3.75, 46.07 ppm): 12 chemical-shift based assignments, quality = 0.978, support = 4.9, residual support = 79.8: HB VAL 39 - HA2 GLY 40 5.37 +/- 0.39 92.229% * 97.3500% (0.98 4.90 79.78) = 99.976% kept QB GLU- 101 - HA2 GLY 40 20.64 +/- 6.62 3.892% * 0.3387% (0.83 0.02 0.02) = 0.015% QB GLU- 89 - HA2 GLY 40 16.56 +/- 3.19 1.037% * 0.3836% (0.94 0.02 0.02) = 0.004% QB GLU- 98 - HA2 GLY 40 17.96 +/- 5.24 0.456% * 0.4046% (1.00 0.02 0.02) = 0.002% QB LYS+ 32 - HA2 GLY 40 11.19 +/- 0.98 1.289% * 0.0802% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 33 - HA2 GLY 40 12.66 +/- 0.84 0.569% * 0.1011% (0.25 0.02 0.02) = 0.001% HB VAL 82 - HA2 GLY 40 14.32 +/- 0.90 0.281% * 0.0802% (0.20 0.02 0.02) = 0.000% QB GLU- 60 - HA2 GLY 40 19.17 +/- 2.15 0.058% * 0.3247% (0.80 0.02 0.02) = 0.000% HG3 PRO 17 - HA2 GLY 40 16.34 +/- 1.75 0.163% * 0.0903% (0.22 0.02 0.02) = 0.000% HG3 GLU- 3 - HA2 GLY 40 25.98 +/- 1.57 0.009% * 0.2945% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA2 GLY 40 26.37 +/- 0.88 0.007% * 0.3387% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA2 GLY 40 25.15 +/- 1.49 0.010% * 0.2133% (0.53 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 3 structures by 0.30 A, kept. Peak 1899 (0.88, 3.75, 46.07 ppm): 8 chemical-shift based assignments, quality = 0.561, support = 1.54, residual support = 7.49: QG2 VAL 38 - HA2 GLY 40 6.59 +/- 0.31 26.733% * 46.5730% (0.61 2.06 9.54) = 45.632% kept QD2 LEU 37 - HA2 GLY 40 5.66 +/- 0.57 61.520% * 18.8574% (0.45 1.13 7.34) = 42.519% kept QG2 THR 10 - HA2 GLY 40 8.68 +/- 1.98 10.025% * 32.2107% (0.80 1.08 0.17) = 11.836% kept QD1 ILE 9 - HA2 GLY 40 10.77 +/- 1.03 1.408% * 0.1308% (0.17 0.02 0.02) = 0.007% QD1 LEU 7 - HA2 GLY 40 15.48 +/- 0.99 0.153% * 0.7067% (0.94 0.02 0.02) = 0.004% QD1 LEU 68 - HA2 GLY 40 16.02 +/- 0.70 0.122% * 0.2804% (0.37 0.02 0.02) = 0.001% QD1 LEU 50 - HA2 GLY 40 19.41 +/- 1.07 0.039% * 0.5710% (0.76 0.02 0.02) = 0.001% QG1 VAL 114 - HA2 GLY 40 43.41 +/- 9.44 0.001% * 0.6700% (0.89 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.18 A, kept. Peak 1901 (0.96, 4.05, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.534, support = 3.29, residual support = 36.1: QG2 THR 41 - HA1 GLY 40 5.36 +/- 0.62 73.977% * 40.7680% (0.44 3.75 46.43) = 77.564% kept QG2 VAL 43 - HA1 GLY 40 6.93 +/- 0.70 18.148% * 39.9167% (0.85 1.90 0.31) = 18.631% kept QG2 THR 10 - HA1 GLY 40 8.69 +/- 1.91 7.859% * 18.8243% (0.95 0.80 0.17) = 3.805% kept HG LEU 57 - HA1 GLY 40 23.65 +/- 1.07 0.011% * 0.2550% (0.51 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA1 GLY 40 26.92 +/- 1.05 0.005% * 0.2360% (0.48 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.18 A, kept. Peak 1902 (0.86, 4.05, 46.07 ppm): 13 chemical-shift based assignments, quality = 0.742, support = 3.7, residual support = 70.4: QG2 VAL 39 - HA1 GLY 40 4.51 +/- 0.63 64.887% * 64.0866% (0.71 4.10 79.78) = 87.184% kept QD2 LEU 37 - HA1 GLY 40 5.56 +/- 0.89 28.438% * 20.3240% (0.98 0.95 7.34) = 12.118% kept QG2 THR 10 - HA1 GLY 40 8.69 +/- 1.91 2.482% * 12.8728% (0.73 0.80 0.17) = 0.670% kept QG2 ILE 9 - HA1 GLY 40 8.37 +/- 2.07 3.261% * 0.3288% (0.75 0.02 0.02) = 0.022% QD1 ILE 9 - HA1 GLY 40 10.78 +/- 1.02 0.408% * 0.3732% (0.85 0.02 0.02) = 0.003% QG1 VAL 84 - HA1 GLY 40 12.48 +/- 0.56 0.144% * 0.3445% (0.78 0.02 0.02) = 0.001% QG2 VAL 84 - HA1 GLY 40 12.18 +/- 0.84 0.165% * 0.2094% (0.48 0.02 0.02) = 0.001% QG2 ILE 79 - HA1 GLY 40 13.09 +/- 0.82 0.118% * 0.1929% (0.44 0.02 0.02) = 0.000% QD1 LEU 68 - HA1 GLY 40 15.83 +/- 0.66 0.036% * 0.4293% (0.98 0.02 0.02) = 0.000% QD1 LEU 7 - HA1 GLY 40 15.37 +/- 0.97 0.046% * 0.2610% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HA1 GLY 40 19.31 +/- 0.96 0.011% * 0.3594% (0.82 0.02 0.02) = 0.000% HG LEU 71 - HA1 GLY 40 22.47 +/- 0.90 0.004% * 0.1328% (0.30 0.02 0.02) = 0.000% QG1 VAL 114 - HA1 GLY 40 43.35 +/- 9.29 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1903 (4.52, 4.52, 59.99 ppm): 2 diagonal assignments: * HA THR 41 - HA THR 41 (0.96) kept HA THR 14 - HA THR 14 (0.05) kept Peak 1905 (7.72, 4.52, 59.99 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 3.71, residual support = 41.6: O HN THR 42 - HA THR 41 3.12 +/- 0.25 99.752% * 99.8731% (0.94 10.0 3.71 41.57) = 100.000% kept HN LYS+ 34 - HA THR 41 11.47 +/- 1.79 0.160% * 0.0536% (0.50 1.0 0.02 0.02) = 0.000% HN THR 42 - HA THR 14 11.45 +/- 1.96 0.080% * 0.0183% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 34 - HA THR 14 15.96 +/- 1.48 0.007% * 0.0098% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA THR 41 23.27 +/- 1.19 0.001% * 0.0382% (0.36 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA THR 14 22.40 +/- 0.99 0.001% * 0.0070% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.18 A, kept. Peak 1906 (7.32, 4.52, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.707, support = 4.71, residual support = 47.4: O HN THR 41 - HA THR 41 2.84 +/- 0.19 52.332% * 83.0364% (0.80 10.0 4.87 48.49) = 85.470% kept O HN THR 14 - HA THR 14 2.92 +/- 0.02 44.024% * 16.7789% (0.16 10.0 3.72 41.08) = 14.529% kept HN VAL 38 - HA THR 41 7.74 +/- 1.50 0.444% * 0.0523% (0.50 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA THR 14 7.59 +/- 2.16 3.047% * 0.0025% (0.02 1.0 0.02 14.33) = 0.000% HN THR 14 - HA THR 41 10.65 +/- 1.43 0.031% * 0.0918% (0.88 1.0 0.02 0.02) = 0.000% HN THR 41 - HA THR 14 9.90 +/- 1.86 0.054% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA THR 41 10.93 +/- 2.48 0.048% * 0.0135% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 38 - HA THR 14 11.28 +/- 1.84 0.020% * 0.0096% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1907 (3.85, 4.52, 59.99 ppm): 24 chemical-shift based assignments, quality = 0.504, support = 3.31, residual support = 48.5: O T HB THR 41 - HA THR 41 2.83 +/- 0.12 96.523% * 98.4531% (0.50 10.0 10.00 3.31 48.49) = 99.998% kept T HB THR 41 - HA THR 14 8.82 +/- 2.16 0.395% * 0.1800% (0.09 1.0 10.00 0.02 0.02) = 0.001% HA VAL 39 - HA THR 41 6.88 +/- 0.26 0.497% * 0.0839% (0.43 1.0 1.00 0.02 39.49) = 0.000% HA VAL 39 - HA THR 14 6.72 +/- 2.13 2.181% * 0.0153% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HB3 SER 45 - HA THR 41 9.25 +/- 0.98 0.104% * 0.2887% (0.15 1.0 10.00 0.02 1.29) = 0.000% HD2 PRO 17 - HA THR 14 7.92 +/- 0.42 0.220% * 0.0330% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA THR 41 16.12 +/- 4.90 0.031% * 0.0985% (0.50 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA THR 41 22.61 +/- 5.89 0.014% * 0.1727% (0.88 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA THR 41 16.92 +/- 1.66 0.003% * 0.1806% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - HA THR 41 14.63 +/- 1.81 0.007% * 0.0289% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 41 18.28 +/- 1.26 0.001% * 0.1430% (0.73 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA THR 14 17.90 +/- 3.95 0.011% * 0.0180% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA THR 14 25.88 +/- 9.02 0.003% * 0.0316% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA THR 14 14.36 +/- 1.36 0.007% * 0.0053% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA THR 41 21.61 +/- 1.05 0.001% * 0.0289% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 41 24.17 +/- 1.55 0.000% * 0.0417% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 14 22.61 +/- 1.48 0.000% * 0.0261% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - HA THR 14 17.62 +/- 1.19 0.002% * 0.0053% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 41 37.61 +/- 8.93 0.000% * 0.0520% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA THR 14 21.98 +/- 0.76 0.000% * 0.0053% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA THR 41 44.34 +/- 9.25 0.000% * 0.0769% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 14 40.50 +/-12.87 0.000% * 0.0095% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 14 26.37 +/- 0.70 0.000% * 0.0076% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA THR 14 46.60 +/-12.54 0.000% * 0.0141% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1908 (0.96, 4.52, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.239, support = 3.85, residual support = 48.5: O T QG2 THR 41 - HA THR 41 3.00 +/- 0.15 93.677% * 97.9623% (0.24 10.0 10.00 3.85 48.49) = 99.990% kept QG2 VAL 43 - HA THR 41 6.66 +/- 0.72 1.295% * 0.2541% (0.62 1.0 1.00 0.02 5.28) = 0.004% QG2 THR 10 - HA THR 14 5.91 +/- 1.78 3.869% * 0.0691% (0.17 1.0 1.00 0.02 6.26) = 0.003% QG2 THR 10 - HA THR 41 8.26 +/- 1.99 0.501% * 0.3781% (0.92 1.0 1.00 0.02 0.02) = 0.002% T QG2 THR 41 - HA THR 14 8.04 +/- 1.51 0.518% * 0.1791% (0.04 1.0 10.00 0.02 0.02) = 0.001% T QG2 VAL 43 - HA THR 14 10.42 +/- 1.69 0.137% * 0.4647% (0.11 1.0 10.00 0.02 0.02) = 0.001% HG LEU 57 - HA THR 41 22.55 +/- 1.10 0.001% * 0.3002% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HA THR 14 19.71 +/- 2.22 0.002% * 0.0549% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 41 27.36 +/- 1.82 0.000% * 0.2853% (0.70 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 14 25.56 +/- 1.02 0.000% * 0.0522% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1909 (8.03, 4.42, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 6.04, residual support = 16.1: HN ASP- 44 - HB THR 42 3.52 +/- 0.47 99.646% * 99.3109% (0.97 6.04 16.12) = 100.000% kept HN LEU 35 - HB THR 42 9.89 +/- 0.41 0.237% * 0.1023% (0.30 0.02 0.02) = 0.000% HN LYS+ 92 - HB THR 42 14.55 +/- 3.16 0.063% * 0.2973% (0.88 0.02 0.02) = 0.000% HN PHE 91 - HB THR 42 13.58 +/- 2.05 0.054% * 0.0827% (0.24 0.02 0.02) = 0.000% HN LYS+ 109 - HB THR 42 38.55 +/- 7.92 0.000% * 0.0581% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HB THR 42 51.23 +/- 9.38 0.000% * 0.1486% (0.44 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.08 A, kept. Peak 1910 (8.89, 4.42, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 5.87, residual support = 44.7: HN VAL 43 - HB THR 42 4.32 +/- 0.13 99.948% * 99.8463% (0.67 5.87 44.68) = 100.000% kept HN MET 18 - HB THR 42 16.15 +/- 1.17 0.041% * 0.0670% (0.13 0.02 0.02) = 0.000% HN LEU 7 - HB THR 42 19.92 +/- 0.71 0.011% * 0.0867% (0.17 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 8 structures by 0.85 A, kept. Peak 1911 (4.43, 1.18, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.41, residual support = 27.9: O T HB THR 42 - QG2 THR 42 2.16 +/- 0.01 99.988% * 99.3861% (0.69 10.0 10.00 3.41 27.93) = 100.000% kept HA SER 103 - QG2 THR 42 20.74 +/- 5.72 0.002% * 0.1336% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA MET 102 - QG2 THR 42 19.12 +/- 6.16 0.010% * 0.0253% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - QG2 THR 42 18.56 +/- 1.32 0.000% * 0.0543% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - QG2 THR 42 21.22 +/- 0.78 0.000% * 0.0936% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - QG2 THR 42 29.02 +/- 6.28 0.000% * 0.1369% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - QG2 THR 42 22.93 +/- 0.84 0.000% * 0.0494% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - QG2 THR 42 40.89 +/- 7.41 0.000% * 0.1209% (0.84 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1912 (8.89, 1.18, 63.55 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.65, residual support = 44.7: HN VAL 43 - QG2 THR 42 4.15 +/- 0.21 99.978% * 99.9036% (0.73 5.65 44.68) = 100.000% kept HN LEU 7 - QG2 THR 42 17.01 +/- 0.67 0.022% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.33 A, kept. Peak 1913 (7.72, 1.18, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.19, residual support = 27.9: HN THR 42 - QG2 THR 42 3.36 +/- 0.12 99.585% * 99.5578% (0.84 5.19 27.93) = 99.999% kept HN LYS+ 34 - QG2 THR 42 8.59 +/- 0.56 0.412% * 0.3512% (0.76 0.02 0.02) = 0.001% HN VAL 73 - QG2 THR 42 19.00 +/- 1.09 0.003% * 0.0910% (0.20 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.16 A, kept. Peak 1914 (8.89, 4.62, 60.63 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 5.59, residual support = 44.7: O HN VAL 43 - HA THR 42 2.57 +/- 0.36 99.999% * 99.9728% (0.60 10.0 5.59 44.68) = 100.000% kept HN LEU 7 - HA THR 42 17.94 +/- 0.83 0.001% * 0.0272% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 1915 (0.96, 0.96, 60.31 ppm): 1 diagonal assignment: * QG2 THR 41 - QG2 THR 41 (0.20) kept Peak 1917 (7.72, 0.96, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 5.07, residual support = 41.6: HN THR 42 - QG2 THR 41 3.02 +/- 0.78 99.832% * 99.5476% (0.37 5.07 41.57) = 99.999% kept HN LYS+ 34 - QG2 THR 41 9.47 +/- 0.65 0.164% * 0.3594% (0.34 0.02 0.02) = 0.001% HN VAL 73 - QG2 THR 41 18.13 +/- 1.47 0.004% * 0.0931% (0.09 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 1918 (7.33, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.444, support = 5.13, residual support = 48.5: HN THR 41 - QG2 THR 41 3.22 +/- 0.28 90.263% * 99.1001% (0.44 5.13 48.49) = 99.978% kept HD22 ASN 12 - QG2 THR 41 7.06 +/- 3.09 6.914% * 0.1748% (0.20 0.02 0.02) = 0.014% HN VAL 38 - QG2 THR 41 7.02 +/- 0.49 1.029% * 0.3598% (0.41 0.02 0.02) = 0.004% HN THR 14 - QG2 THR 41 7.36 +/- 1.88 1.632% * 0.2051% (0.24 0.02 0.02) = 0.004% QE PHE 16 - QG2 THR 41 10.23 +/- 1.28 0.162% * 0.1602% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1919 (4.52, 0.96, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.444, support = 3.85, residual support = 48.5: O T HA THR 41 - QG2 THR 41 3.00 +/- 0.15 92.769% * 99.0263% (0.44 10.0 10.00 3.85 48.49) = 99.992% kept T HB THR 10 - QG2 THR 41 7.29 +/- 2.18 1.698% * 0.1750% (0.08 1.0 10.00 0.02 0.02) = 0.003% HB THR 11 - QG2 THR 41 8.39 +/- 3.04 3.559% * 0.0686% (0.31 1.0 1.00 0.02 0.02) = 0.003% T HA THR 14 - QG2 THR 41 8.04 +/- 1.51 0.525% * 0.2491% (0.11 1.0 10.00 0.02 0.02) = 0.001% HA SER 45 - QG2 THR 41 6.94 +/- 1.23 0.887% * 0.0835% (0.37 1.0 1.00 0.02 1.29) = 0.001% HA MET 96 - QG2 THR 41 14.93 +/- 4.31 0.327% * 0.0411% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - QG2 THR 41 12.44 +/- 3.75 0.151% * 0.0526% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - QG2 THR 41 12.22 +/- 2.80 0.048% * 0.0800% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA TYR 100 - QG2 THR 41 18.25 +/- 4.77 0.025% * 0.0375% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 THR 41 14.09 +/- 0.77 0.009% * 0.0867% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 41 18.50 +/- 0.53 0.002% * 0.0997% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1920 (3.85, 0.96, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.236, support = 3.53, residual support = 48.5: O T HB THR 41 - QG2 THR 41 2.16 +/- 0.01 99.102% * 98.8000% (0.24 10.0 10.00 3.53 48.49) = 99.998% kept T HB3 SER 45 - QG2 THR 41 6.13 +/- 1.47 0.430% * 0.2897% (0.07 1.0 10.00 0.02 1.29) = 0.001% HA VAL 39 - QG2 THR 41 5.68 +/- 0.87 0.450% * 0.0842% (0.20 1.0 1.00 0.02 39.49) = 0.000% QB SER 95 - QG2 THR 41 13.05 +/- 3.70 0.008% * 0.0988% (0.24 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 41 12.84 +/- 1.42 0.003% * 0.1812% (0.43 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - QG2 THR 41 19.71 +/- 4.77 0.002% * 0.1734% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 THR 41 14.27 +/- 1.03 0.001% * 0.1435% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - QG2 THR 41 11.83 +/- 0.55 0.004% * 0.0290% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 41 16.97 +/- 1.14 0.000% * 0.0290% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 41 19.44 +/- 0.77 0.000% * 0.0418% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 41 32.40 +/- 7.27 0.000% * 0.0522% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - QG2 THR 41 37.84 +/- 7.61 0.000% * 0.0772% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1921 (4.86, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.401, support = 2.24, residual support = 6.7: HA ASP- 83 - QG2 THR 41 4.87 +/- 2.18 79.755% * 92.8882% (0.40 1.00 2.25 6.73) = 99.443% kept T HA THR 10 - QG2 THR 41 8.10 +/- 1.98 7.514% * 5.2123% (0.25 10.00 0.02 0.02) = 0.526% kept HA ASN 12 - QG2 THR 41 8.05 +/- 3.27 12.282% * 0.1612% (0.08 1.00 0.02 0.02) = 0.027% HA ILE 79 - QG2 THR 41 13.52 +/- 1.70 0.428% * 0.8257% (0.40 1.00 0.02 0.02) = 0.005% HA ASP- 54 - QG2 THR 41 23.46 +/- 2.41 0.021% * 0.9125% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 5 structures by 1.23 A, kept. Peak 1922 (8.64, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.285, support = 1.78, residual support = 2.62: HN VAL 84 - QG2 THR 41 6.21 +/- 2.01 39.587% * 69.0005% (0.25 2.25 3.47) = 75.351% kept HN THR 85 - QG2 THR 41 5.92 +/- 1.86 51.364% * 14.7547% (0.41 0.29 0.02) = 20.906% kept HN VAL 82 - QG2 THR 41 8.00 +/- 2.18 8.559% * 15.8403% (0.18 0.71 0.02) = 3.740% kept HN LEU 61 - QG2 THR 41 14.13 +/- 2.22 0.417% * 0.1899% (0.08 0.02 0.02) = 0.002% HN MET 1 - QG2 THR 41 25.29 +/- 1.96 0.073% * 0.2146% (0.09 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 8 structures by 1.21 A, kept. Peak 1923 (2.84, 0.96, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.0606, support = 2.25, residual support = 6.73: HB2 ASP- 83 - QG2 THR 41 3.83 +/- 2.49 95.714% * 97.8087% (0.06 2.25 6.73) = 99.900% kept HB3 ASN 12 - QG2 THR 41 7.22 +/- 3.23 4.286% * 2.1913% (0.15 0.02 0.02) = 0.100% Distance limit 4.26 A violated in 3 structures by 0.80 A, kept. Peak 1924 (2.42, 0.96, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.168, support = 2.25, residual support = 6.73: HB3 ASP- 83 - QG2 THR 41 4.65 +/- 2.48 97.678% * 97.3865% (0.17 2.25 6.73) = 99.945% kept HG3 MET 26 - QG2 THR 41 14.73 +/- 0.95 2.277% * 2.3014% (0.45 0.02 0.02) = 0.055% HB3 ASP- 55 - QG2 THR 41 21.98 +/- 2.65 0.045% * 0.3122% (0.06 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 5 structures by 1.12 A, kept. Peak 1925 (2.21, 0.96, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.44, support = 0.0199, residual support = 23.2: T HG3 GLU- 36 - QG2 THR 41 5.79 +/- 1.06 74.127% * 66.6080% (0.44 10.00 0.02 23.51) = 98.668% kept QG GLU- 89 - QG2 THR 41 9.92 +/- 2.85 12.354% * 3.2711% (0.22 1.00 0.02 0.02) = 0.808% kept QG GLU- 98 - QG2 THR 41 14.28 +/- 4.30 6.046% * 1.4962% (0.10 1.00 0.02 0.02) = 0.181% QG GLU- 94 - QG2 THR 41 12.69 +/- 3.53 3.427% * 1.6757% (0.11 1.00 0.02 0.02) = 0.115% HG2 GLN 49 - QG2 THR 41 13.08 +/- 2.21 1.146% * 4.0760% (0.27 1.00 0.02 0.02) = 0.093% QG GLU- 101 - QG2 THR 41 17.11 +/- 5.14 1.886% * 1.8685% (0.12 1.00 0.02 0.02) = 0.070% HG LEU 68 - QG2 THR 41 15.83 +/- 1.18 0.258% * 3.2711% (0.22 1.00 0.02 0.02) = 0.017% HB2 MET 26 - QG2 THR 41 15.85 +/- 0.57 0.212% * 3.2711% (0.22 1.00 0.02 0.02) = 0.014% HG3 GLU- 19 - QG2 THR 41 15.66 +/- 1.01 0.258% * 2.5222% (0.17 1.00 0.02 0.02) = 0.013% HG2 PRO 23 - QG2 THR 41 17.66 +/- 0.73 0.110% * 5.6132% (0.37 1.00 0.02 0.02) = 0.012% HB2 LEU 68 - QG2 THR 41 17.17 +/- 1.16 0.151% * 2.5222% (0.17 1.00 0.02 0.02) = 0.008% HG2 GLU- 3 - QG2 THR 41 22.65 +/- 1.30 0.026% * 3.8047% (0.25 1.00 0.02 0.02) = 0.002% Distance limit 3.81 A violated in 14 structures by 1.78 A, kept. Peak 1926 (1.75, 0.96, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.365, support = 0.02, residual support = 0.121: HB2 LEU 37 - QG2 THR 41 8.07 +/- 1.42 38.619% * 15.5827% (0.42 0.02 0.16) = 66.973% kept HD2 LYS+ 33 - QG2 THR 41 8.70 +/- 1.19 27.279% * 3.2600% (0.09 0.02 0.02) = 9.897% kept HD2 LYS+ 34 - QG2 THR 41 11.58 +/- 0.84 4.608% * 16.4729% (0.45 0.02 0.02) = 8.447% kept HG LEU 37 - QG2 THR 41 8.70 +/- 1.04 21.519% * 2.5417% (0.07 0.02 0.16) = 6.087% kept QD1 LEU 71 - QG2 THR 41 13.65 +/- 1.55 2.380% * 13.7593% (0.37 0.02 0.02) = 3.645% kept QB ARG+ 78 - QG2 THR 41 14.32 +/- 1.59 1.715% * 14.7734% (0.40 0.02 0.02) = 2.819% kept HB2 LEU 61 - QG2 THR 41 13.36 +/- 2.17 3.284% * 2.8849% (0.08 0.02 0.02) = 1.054% kept HB3 LEU 71 - QG2 THR 41 17.04 +/- 1.35 0.540% * 16.4363% (0.45 0.02 0.02) = 0.989% kept QB LYS+ 109 - QG2 THR 41 29.63 +/- 6.68 0.056% * 14.2890% (0.39 0.02 0.02) = 0.089% Distance limit 3.26 A violated in 20 structures by 3.46 A, eliminated. Peak unassigned. Peak 1927 (1.94, 0.96, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.164, support = 2.21, residual support = 19.2: T HB3 GLU- 36 - QG2 THR 41 4.56 +/- 0.80 66.122% * 67.0581% (0.14 10.00 2.61 23.51) = 81.024% kept T HB2 MET 46 - QG2 THR 41 5.84 +/- 2.02 32.087% * 32.3618% (0.27 10.00 0.49 0.56) = 18.975% kept QB GLU- 94 - QG2 THR 41 12.00 +/- 3.75 0.853% * 0.0335% (0.07 1.00 0.02 0.02) = 0.001% HB2 LYS+ 33 - QG2 THR 41 9.55 +/- 0.75 0.836% * 0.0335% (0.07 1.00 0.02 0.02) = 0.001% HB3 GLU- 19 - QG2 THR 41 15.44 +/- 0.95 0.047% * 0.1660% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG2 THR 41 17.15 +/- 1.21 0.024% * 0.2130% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - QG2 THR 41 17.14 +/- 0.62 0.023% * 0.0671% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - QG2 THR 41 21.13 +/- 2.13 0.007% * 0.0671% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 5 structures by 0.62 A, kept. Peak 1928 (5.09, 0.96, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.216, support = 0.02, residual support = 0.551: T HA MET 46 - QG2 THR 41 6.08 +/- 2.03 71.601% * 95.6262% (0.22 10.00 0.02 0.56) = 98.218% kept HA THR 11 - QG2 THR 41 7.26 +/- 2.27 28.399% * 4.3738% (0.10 1.00 0.02 0.02) = 1.782% kept Distance limit 3.95 A violated in 13 structures by 1.74 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1929 (0.98, 4.42, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.883, support = 3.86, residual support = 42.6: QG2 THR 41 - HB THR 42 4.20 +/- 0.18 69.560% * 31.5709% (0.90 3.13 41.57) = 66.319% kept QG2 VAL 43 - HB THR 42 5.45 +/- 0.56 17.488% * 55.6432% (0.93 5.39 44.68) = 29.386% kept QG1 VAL 43 - HB THR 42 5.77 +/- 0.31 11.325% * 12.5330% (0.24 4.60 44.68) = 4.286% kept QG2 THR 10 - HB THR 42 8.82 +/- 1.64 1.352% * 0.2146% (0.96 0.02 0.02) = 0.009% QG1 VAL 38 - HB THR 42 10.65 +/- 0.47 0.276% * 0.0382% (0.17 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.22 A, kept. Peak 1930 (1.77, 3.69, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.809, support = 0.02, residual support = 0.121: HB2 LEU 61 - HA VAL 43 11.81 +/- 2.23 32.802% * 19.3657% (1.00 0.02 0.02) = 56.036% kept QD1 LEU 71 - HA VAL 43 12.87 +/- 1.81 16.220% * 8.6823% (0.45 0.02 0.02) = 12.423% kept HD2 LYS+ 20 - HA VAL 43 14.75 +/- 1.05 7.330% * 18.3192% (0.95 0.02 0.02) = 11.845% kept HD2 LYS+ 34 - HA VAL 43 11.54 +/- 0.89 29.943% * 3.3915% (0.18 0.02 1.14) = 8.958% kept HB3 LYS+ 66 - HA VAL 43 17.59 +/- 1.94 2.809% * 17.8768% (0.92 0.02 0.02) = 4.429% kept QB ARG+ 78 - HA VAL 43 14.94 +/- 1.04 6.319% * 7.2682% (0.38 0.02 0.02) = 4.051% kept HB3 LEU 71 - HA VAL 43 16.26 +/- 1.30 3.671% * 3.8324% (0.20 0.02 0.02) = 1.241% kept QB GLU- 3 - HA VAL 43 20.93 +/- 0.83 0.807% * 13.3024% (0.69 0.02 0.02) = 0.947% kept QB LYS+ 109 - HA VAL 43 35.88 +/- 7.20 0.100% * 7.9615% (0.41 0.02 0.02) = 0.070% Distance limit 3.26 A violated in 20 structures by 5.98 A, eliminated. Peak unassigned. Peak 1931 (1.01, 3.69, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.964, support = 3.99, residual support = 90.5: O T QG1 VAL 43 - HA VAL 43 2.17 +/- 0.16 91.692% * 95.2383% (0.97 10.0 10.00 4.00 90.66) = 99.867% kept QG2 THR 10 - HA VAL 43 5.08 +/- 1.52 1.739% * 3.6965% (1.00 1.0 1.00 0.75 0.02) = 0.074% QG2 THR 41 - HA VAL 43 3.84 +/- 1.13 6.536% * 0.7961% (0.31 1.0 1.00 0.52 5.28) = 0.060% QG1 VAL 38 - HA VAL 43 8.52 +/- 0.40 0.026% * 0.0985% (1.00 1.0 1.00 0.02 0.84) = 0.000% QG2 THR 62 - HA VAL 43 11.86 +/- 2.28 0.007% * 0.0754% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 106 - HA VAL 43 30.16 +/- 5.78 0.000% * 0.0952% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1932 (0.97, 3.69, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 4.72, residual support = 89.4: O T QG2 VAL 43 - HA VAL 43 3.10 +/- 0.13 60.597% * 94.2477% (1.00 10.0 10.00 4.78 90.66) = 98.540% kept QG2 THR 41 - HA VAL 43 3.84 +/- 1.13 31.017% * 1.7928% (0.73 1.0 1.00 0.52 5.28) = 0.959% kept QG2 THR 10 - HA VAL 43 5.08 +/- 1.52 8.383% * 3.4614% (0.98 1.0 1.00 0.75 0.02) = 0.501% kept T HG LEU 57 - HA VAL 43 16.72 +/- 0.95 0.003% * 0.2626% (0.28 1.0 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HA VAL 43 22.41 +/- 1.20 0.000% * 0.2355% (0.25 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 1933 (1.01, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.456, support = 4.0, residual support = 90.7: O T QG1 VAL 43 - HB VAL 43 2.12 +/- 0.02 96.481% * 97.1239% (0.46 10.0 10.00 4.00 90.66) = 99.996% kept QG2 THR 10 - HB VAL 43 5.35 +/- 1.69 2.463% * 0.1005% (0.47 1.0 1.00 0.02 0.02) = 0.003% T QG1 VAL 38 - HB VAL 43 7.27 +/- 0.82 0.083% * 1.0042% (0.47 1.0 10.00 0.02 0.84) = 0.001% QG2 THR 41 - HB VAL 43 5.23 +/- 0.93 0.964% * 0.0311% (0.15 1.0 1.00 0.02 5.28) = 0.000% T QG2 THR 62 - HB VAL 43 11.65 +/- 2.56 0.010% * 0.7691% (0.36 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 106 - HB VAL 43 30.53 +/- 5.84 0.000% * 0.9712% (0.46 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1934 (0.97, 2.08, 32.16 ppm): 5 chemical-shift based assignments, quality = 0.436, support = 4.78, residual support = 90.7: O T QG2 VAL 43 - HB VAL 43 2.12 +/- 0.02 96.585% * 99.7453% (0.44 10.0 10.00 4.78 90.66) = 99.997% kept QG2 THR 10 - HB VAL 43 5.35 +/- 1.69 2.410% * 0.1050% (0.46 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 41 - HB VAL 43 5.23 +/- 0.93 1.004% * 0.0568% (0.25 1.0 1.00 0.02 5.28) = 0.001% HG LEU 57 - HB VAL 43 16.30 +/- 1.38 0.001% * 0.0484% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 43 20.73 +/- 1.72 0.000% * 0.0444% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1935 (1.76, 0.97, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.666, support = 0.0199, residual support = 1.13: HB2 LEU 37 - QG2 VAL 43 5.98 +/- 0.40 54.296% * 9.0680% (0.57 0.02 1.55) = 48.173% kept HD2 LYS+ 34 - QG2 VAL 43 6.82 +/- 0.89 28.060% * 12.2405% (0.76 0.02 1.14) = 33.606% kept QD1 LEU 71 - QG2 VAL 43 9.29 +/- 1.44 4.984% * 15.8751% (0.99 0.02 0.02) = 7.742% kept HB2 LEU 61 - QG2 VAL 43 9.39 +/- 1.81 7.338% * 8.4268% (0.53 0.02 0.02) = 6.050% kept QB ARG+ 78 - QG2 VAL 43 12.00 +/- 0.79 1.017% * 15.4574% (0.97 0.02 0.02) = 1.538% kept HD2 LYS+ 20 - QG2 VAL 43 10.35 +/- 1.04 2.530% * 5.4635% (0.34 0.02 0.02) = 1.352% kept HB3 LEU 71 - QG2 VAL 43 12.08 +/- 0.80 0.860% * 12.8253% (0.80 0.02 0.02) = 1.079% kept HB3 LYS+ 66 - QG2 VAL 43 12.93 +/- 1.62 0.900% * 4.9436% (0.31 0.02 0.02) = 0.435% QB LYS+ 109 - QG2 VAL 43 29.82 +/- 5.87 0.016% * 15.6997% (0.98 0.02 0.02) = 0.024% Distance limit 3.09 A violated in 20 structures by 2.29 A, eliminated. Peak unassigned. Peak 1936 (1.85, 0.97, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.716, support = 1.46, residual support = 3.53: QB LYS+ 32 - QG2 VAL 43 2.87 +/- 0.79 56.474% * 27.4328% (0.99 0.75 1.26) = 61.554% kept HB2 LEU 35 - QG2 VAL 43 3.44 +/- 0.73 28.140% * 21.4553% (0.20 2.94 8.75) = 23.989% kept HG2 LYS+ 32 - QG2 VAL 43 4.24 +/- 0.73 8.203% * 24.8198% (0.57 1.19 1.26) = 8.089% kept HG LEU 35 - QG2 VAL 43 4.58 +/- 0.85 6.954% * 23.0307% (0.20 3.15 8.75) = 6.363% kept HB VAL 82 - QG2 VAL 43 8.88 +/- 1.15 0.112% * 0.7315% (0.99 0.02 0.02) = 0.003% HG3 PRO 17 - QG2 VAL 43 12.63 +/- 1.45 0.014% * 0.7235% (0.98 0.02 0.02) = 0.000% QB GLU- 60 - QG2 VAL 43 10.47 +/- 1.42 0.029% * 0.3309% (0.45 0.02 0.02) = 0.000% QB GLU- 98 - QG2 VAL 43 13.68 +/- 3.54 0.059% * 0.1293% (0.18 0.02 0.02) = 0.000% HB2 LEU 50 - QG2 VAL 43 12.17 +/- 0.83 0.010% * 0.5070% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 VAL 43 15.14 +/- 0.98 0.003% * 0.5360% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 VAL 43 15.74 +/- 0.72 0.002% * 0.3034% (0.41 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1937 (4.85, 0.97, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.749, support = 0.02, residual support = 0.02: HA THR 10 - QG2 VAL 43 6.44 +/- 1.83 47.360% * 21.1187% (0.80 0.02 0.02) = 51.803% kept HA ASP- 83 - QG2 VAL 43 6.05 +/- 1.27 45.034% * 18.1165% (0.69 0.02 0.02) = 42.256% kept HA ILE 79 - QG2 VAL 43 10.18 +/- 0.63 2.633% * 26.3155% (1.00 0.02 0.02) = 3.588% kept HA ASN 12 - QG2 VAL 43 9.85 +/- 1.86 4.933% * 8.9964% (0.34 0.02 0.02) = 2.299% kept HA ASP- 54 - QG2 VAL 43 20.92 +/- 1.29 0.041% * 25.4528% (0.97 0.02 0.02) = 0.054% Distance limit 3.76 A violated in 12 structures by 1.43 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1938 (4.47, 0.97, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.16, residual support = 75.2: HA ASP- 44 - QG2 VAL 43 3.49 +/- 0.32 99.067% * 97.4835% (0.98 1.00 4.16 75.17) = 99.995% kept T HA THR 14 - QG2 VAL 43 10.42 +/- 1.69 0.224% * 1.3297% (0.28 10.00 0.02 0.02) = 0.003% HA THR 62 - QG2 VAL 43 10.79 +/- 2.34 0.333% * 0.2901% (0.61 1.00 0.02 0.02) = 0.001% HA ALA 13 - QG2 VAL 43 9.95 +/- 1.32 0.224% * 0.4289% (0.90 1.00 0.02 0.02) = 0.001% HA ASP- 90 - QG2 VAL 43 13.44 +/- 1.59 0.041% * 0.2144% (0.45 1.00 0.02 0.02) = 0.000% HA MET 96 - QG2 VAL 43 14.36 +/- 3.59 0.102% * 0.0738% (0.15 1.00 0.02 0.02) = 0.000% HA MET 102 - QG2 VAL 43 20.37 +/- 4.06 0.009% * 0.1795% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.06 A, kept. Peak 1939 (3.88, 1.00, 63.87 ppm): 10 chemical-shift based assignments, quality = 0.795, support = 1.97, residual support = 5.95: HA LYS+ 33 - QG1 VAL 43 4.80 +/- 1.06 36.915% * 13.2697% (0.84 1.00 2.78 3.38) = 55.880% kept T HB3 SER 45 - QG1 VAL 43 7.00 +/- 0.49 2.632% * 49.9898% (0.95 10.00 0.92 22.14) = 15.009% kept T HA VAL 38 - QG1 VAL 43 6.50 +/- 0.44 3.549% * 30.8116% (0.76 10.00 0.71 0.84) = 12.472% kept HB THR 41 - QG1 VAL 43 5.06 +/- 1.02 24.601% * 4.2538% (0.53 1.00 1.41 5.28) = 11.938% kept HA VAL 39 - QG1 VAL 43 4.82 +/- 0.80 31.918% * 1.2904% (0.61 1.00 0.37 0.02) = 4.698% kept HA LEU 68 - QG1 VAL 43 12.66 +/- 1.39 0.075% * 0.1082% (0.95 1.00 0.02 0.02) = 0.001% QB SER 95 - QG1 VAL 43 12.29 +/- 2.50 0.122% * 0.0602% (0.53 1.00 0.02 0.02) = 0.001% HB3 SER 27 - QG1 VAL 43 10.85 +/- 1.06 0.167% * 0.0255% (0.22 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 43 15.40 +/- 1.12 0.021% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 43 32.77 +/- 6.77 0.000% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 3 structures by 0.63 A, kept. Peak 1940 (7.25, 3.69, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.12, residual support = 34.9: HN MET 46 - HA VAL 43 3.22 +/- 0.55 99.742% * 99.7718% (0.99 6.12 34.88) = 100.000% kept QE PHE 91 - HA VAL 43 11.08 +/- 2.80 0.187% * 0.0445% (0.14 0.02 0.02) = 0.000% QD PHE 16 - HA VAL 43 13.22 +/- 1.03 0.049% * 0.1016% (0.31 0.02 0.02) = 0.000% HN ASP- 63 - HA VAL 43 13.77 +/- 1.26 0.022% * 0.0821% (0.25 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1941 (8.02, 3.69, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 7.26, residual support = 75.2: O HN ASP- 44 - HA VAL 43 3.40 +/- 0.06 99.959% * 99.8337% (0.87 10.0 7.26 75.17) = 100.000% kept HN LYS+ 92 - HA VAL 43 14.06 +/- 1.94 0.039% * 0.0606% (0.53 1.0 0.02 0.02) = 0.000% HN ALA 24 - HA VAL 43 19.87 +/- 0.90 0.003% * 0.0320% (0.28 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HA VAL 43 39.68 +/- 7.91 0.000% * 0.0560% (0.49 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA VAL 43 52.56 +/- 9.90 0.000% * 0.0178% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1942 (8.90, 3.69, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.89, residual support = 90.7: O HN VAL 43 - HA VAL 43 2.74 +/- 0.02 99.997% * 99.9620% (0.90 10.0 5.89 90.66) = 100.000% kept HN LEU 7 - HA VAL 43 15.61 +/- 0.83 0.003% * 0.0380% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1943 (8.03, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.466, support = 6.12, residual support = 74.3: HN ASP- 44 - HB VAL 43 4.02 +/- 0.26 75.933% * 95.4367% (0.47 6.18 75.17) = 98.669% kept HN LEU 35 - HB VAL 43 5.02 +/- 0.82 23.962% * 4.0786% (0.11 1.18 8.75) = 1.331% kept HN LYS+ 92 - HB VAL 43 15.28 +/- 1.96 0.041% * 0.2478% (0.38 0.02 0.02) = 0.000% HN PHE 91 - HB VAL 43 14.27 +/- 1.50 0.064% * 0.0542% (0.08 0.02 0.02) = 0.000% HN LYS+ 109 - HB VAL 43 40.12 +/- 7.95 0.000% * 0.0772% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HB VAL 43 53.21 +/- 9.69 0.000% * 0.1056% (0.16 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 1 structures by 0.30 A, kept. Peak 1944 (8.90, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.424, support = 5.89, residual support = 90.7: O HN VAL 43 - HB VAL 43 2.97 +/- 0.71 99.979% * 99.9620% (0.42 10.0 5.89 90.66) = 100.000% kept HN LEU 7 - HB VAL 43 13.84 +/- 0.88 0.021% * 0.0380% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1945 (7.33, 1.00, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 2.37, residual support = 4.59: HN THR 41 - QG1 VAL 43 4.16 +/- 0.74 52.835% * 73.2979% (0.97 2.59 5.28) = 84.400% kept HN VAL 38 - QG1 VAL 43 4.71 +/- 0.46 27.387% * 25.9769% (0.73 1.22 0.84) = 15.505% kept HN THR 14 - QG1 VAL 43 6.85 +/- 0.99 4.878% * 0.4483% (0.76 0.02 0.02) = 0.048% HD22 ASN 12 - QG1 VAL 43 6.97 +/- 2.22 14.134% * 0.1463% (0.25 0.02 0.02) = 0.045% QE PHE 16 - QG1 VAL 43 9.40 +/- 1.21 0.765% * 0.1306% (0.22 0.02 0.02) = 0.002% Distance limit 3.51 A violated in 2 structures by 0.42 A, kept. Peak 1946 (8.90, 1.00, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.89, residual support = 90.7: HN VAL 43 - QG1 VAL 43 2.63 +/- 0.47 99.969% * 99.8710% (0.90 5.89 90.66) = 100.000% kept HN LEU 7 - QG1 VAL 43 11.06 +/- 0.90 0.031% * 0.1290% (0.34 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.02 A, kept. Peak 1947 (8.90, 0.97, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 7.23, residual support = 90.7: HN VAL 43 - QG2 VAL 43 2.39 +/- 0.68 99.970% * 99.8949% (0.90 7.23 90.66) = 100.000% kept HN LEU 7 - QG2 VAL 43 11.17 +/- 0.68 0.030% * 0.1051% (0.34 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.10 A, kept. Peak 1948 (8.03, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.89, support = 7.92, residual support = 65.9: HN ASP- 44 - QG2 VAL 43 2.88 +/- 0.34 52.392% * 84.6403% (1.00 8.15 75.17) = 86.108% kept HN LEU 35 - QG2 VAL 43 2.96 +/- 0.56 47.590% * 15.0336% (0.22 6.49 8.75) = 13.892% kept HN LYS+ 92 - QG2 VAL 43 13.20 +/- 1.95 0.007% * 0.1667% (0.80 0.02 0.02) = 0.000% HN PHE 91 - QG2 VAL 43 12.47 +/- 1.08 0.011% * 0.0365% (0.18 0.02 0.02) = 0.000% HN LYS+ 109 - QG2 VAL 43 32.96 +/- 6.44 0.000% * 0.0519% (0.25 0.02 0.02) = 0.000% HN VAL 114 - QG2 VAL 43 43.91 +/- 7.86 0.000% * 0.0710% (0.34 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.01 A, kept. Peak 1949 (8.04, 1.00, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.857, support = 5.73, residual support = 65.9: HN ASP- 44 - QG1 VAL 43 4.32 +/- 0.18 40.964% * 89.2762% (0.92 6.42 75.17) = 85.995% kept HN LEU 35 - QG1 VAL 43 4.16 +/- 1.04 58.777% * 10.1325% (0.45 1.50 8.75) = 14.004% kept HN LYS+ 92 - QG1 VAL 43 12.72 +/- 1.83 0.095% * 0.2954% (0.98 0.02 0.02) = 0.001% HN PHE 91 - QG1 VAL 43 11.71 +/- 1.17 0.164% * 0.1131% (0.38 0.02 0.02) = 0.000% HN VAL 114 - QG1 VAL 43 44.06 +/- 8.48 0.000% * 0.1828% (0.61 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.09 A, kept. Peak 1950 (7.71, 0.97, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.887, support = 3.58, residual support = 38.7: HN THR 42 - QG2 VAL 43 4.85 +/- 0.61 31.941% * 92.7293% (0.98 4.00 44.68) = 86.182% kept HN LYS+ 34 - QG2 VAL 43 4.15 +/- 0.51 67.997% * 6.9835% (0.31 0.96 1.14) = 13.817% kept HN VAL 73 - QG2 VAL 43 13.29 +/- 0.77 0.062% * 0.2872% (0.61 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 1 structures by 0.39 A, kept. Peak 1951 (7.33, 0.97, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 2.92, residual support = 4.02: HN THR 41 - QG2 VAL 43 5.09 +/- 0.49 39.183% * 76.5897% (0.97 3.53 5.28) = 71.544% kept HN VAL 38 - QG2 VAL 43 4.82 +/- 0.40 52.170% * 22.8541% (0.73 1.40 0.84) = 28.425% kept HD22 ASN 12 - QG2 VAL 43 8.84 +/- 2.20 6.659% * 0.1122% (0.25 0.02 0.02) = 0.018% HN THR 14 - QG2 VAL 43 9.11 +/- 1.26 1.525% * 0.3438% (0.76 0.02 0.02) = 0.013% QE PHE 16 - QG2 VAL 43 10.99 +/- 1.39 0.463% * 0.1002% (0.22 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 5 structures by 0.66 A, kept. Peak 1953 (2.61, 2.69, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.588, support = 0.0199, residual support = 0.0199: HE3 LYS+ 32 - HB2 ASP- 44 5.75 +/- 0.94 68.742% * 6.8029% (0.36 0.02 0.02) = 50.572% kept QB ASN 29 - HB2 ASP- 44 7.15 +/- 0.63 23.725% * 15.9696% (0.86 0.02 0.02) = 40.973% kept QE LYS+ 99 - HB2 ASP- 44 17.74 +/- 6.93 2.987% * 15.6534% (0.84 0.02 0.02) = 5.057% kept HB3 ASP- 93 - HB2 ASP- 44 14.20 +/- 6.60 4.054% * 6.8029% (0.36 0.02 0.02) = 2.982% kept QB MET 102 - HB2 ASP- 44 20.64 +/- 6.26 0.270% * 7.4188% (0.40 0.02 0.02) = 0.217% HB3 HIS 80 - HB2 ASP- 44 16.93 +/- 0.45 0.117% * 8.0546% (0.43 0.02 0.02) = 0.102% HB3 ASP- 6 - HB2 ASP- 44 22.69 +/- 1.05 0.021% * 15.2754% (0.82 0.02 0.02) = 0.034% HB3 ASP- 70 - HB2 ASP- 44 20.86 +/- 1.29 0.032% * 8.0546% (0.43 0.02 0.02) = 0.028% HB3 TYR 5 - HB2 ASP- 44 20.32 +/- 1.23 0.038% * 4.6009% (0.25 0.02 0.02) = 0.019% HB3 ASP- 75 - HB2 ASP- 44 24.62 +/- 0.90 0.013% * 11.3667% (0.61 0.02 0.02) = 0.015% Distance limit 2.40 A violated in 20 structures by 2.92 A, eliminated. Peak unassigned. Peak 1954 (1.94, 2.69, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 1.09, residual support = 15.2: HB3 GLU- 36 - HB2 ASP- 44 4.95 +/- 1.41 77.185% * 6.7148% (0.16 0.45 7.05) = 66.915% kept HB2 MET 46 - HB2 ASP- 44 8.05 +/- 0.70 2.802% * 88.0373% (0.36 2.49 33.04) = 31.846% kept QB GLU- 94 - HB2 ASP- 44 12.88 +/- 6.25 19.941% * 0.4781% (0.25 0.02 0.02) = 1.231% kept HB2 LEU 71 - HB2 ASP- 44 17.56 +/- 1.03 0.020% * 1.7042% (0.88 0.02 0.02) = 0.004% HB3 GLU- 19 - HB2 ASP- 44 21.06 +/- 1.36 0.007% * 1.5873% (0.82 0.02 0.02) = 0.001% HB2 LYS+ 66 - HB2 ASP- 44 17.02 +/- 1.49 0.023% * 0.3403% (0.18 0.02 0.02) = 0.001% HG3 PRO 23 - HB2 ASP- 44 17.50 +/- 1.05 0.020% * 0.3011% (0.16 0.02 0.02) = 0.001% HB3 GLN 56 - HB2 ASP- 44 25.70 +/- 0.74 0.002% * 0.8369% (0.43 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 9 structures by 0.77 A, kept. Peak 1955 (4.47, 2.56, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.6, residual support = 43.3: O HA ASP- 44 - HB3 ASP- 44 2.66 +/- 0.35 99.938% * 99.5207% (0.88 10.0 1.00 3.60 43.29) = 100.000% kept T HA ASP- 90 - HB3 ASP- 44 15.38 +/- 3.27 0.015% * 0.2792% (0.25 1.0 10.00 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 44 12.68 +/- 2.66 0.035% * 0.0413% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 44 14.87 +/- 1.13 0.005% * 0.0729% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA MET 102 - HB3 ASP- 44 23.34 +/- 6.80 0.003% * 0.0568% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 44 16.40 +/- 1.65 0.003% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB3 ASP- 44 22.91 +/- 0.75 0.000% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 1956 (4.47, 2.69, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.3, residual support = 43.3: O HA ASP- 44 - HB2 ASP- 44 2.78 +/- 0.11 99.961% * 99.7714% (0.88 10.0 3.30 43.29) = 100.000% kept HA THR 62 - HB2 ASP- 44 13.28 +/- 2.58 0.019% * 0.0414% (0.36 1.0 0.02 0.02) = 0.000% HA ALA 13 - HB2 ASP- 44 14.44 +/- 1.09 0.006% * 0.0731% (0.64 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HB2 ASP- 44 15.25 +/- 2.93 0.008% * 0.0280% (0.25 1.0 0.02 0.02) = 0.000% HA MET 102 - HB2 ASP- 44 23.22 +/- 6.61 0.002% * 0.0570% (0.50 1.0 0.02 0.02) = 0.000% HA THR 14 - HB2 ASP- 44 15.89 +/- 1.69 0.004% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASP- 44 22.97 +/- 0.73 0.000% * 0.0136% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1957 (2.69, 2.69, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (0.89) kept Peak 1958 (2.69, 2.56, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.856, support = 3.31, residual support = 43.3: O HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.997% * 99.8418% (0.86 10.0 3.31 43.29) = 100.000% kept HB2 ASP- 93 - HB3 ASP- 44 14.48 +/- 6.40 0.003% * 0.0897% (0.77 1.0 0.02 0.02) = 0.000% HB3 PHE 51 - HB3 ASP- 44 22.60 +/- 0.65 0.000% * 0.0504% (0.43 1.0 0.02 0.02) = 0.000% HB2 ASP- 75 - HB3 ASP- 44 25.50 +/- 1.09 0.000% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1961 (8.02, 4.47, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.751, support = 5.65, residual support = 43.3: O HN ASP- 44 - HA ASP- 44 2.70 +/- 0.03 99.971% * 99.8337% (0.75 10.0 5.65 43.29) = 100.000% kept HN LYS+ 92 - HA ASP- 44 14.59 +/- 4.03 0.028% * 0.0606% (0.46 1.0 0.02 0.02) = 0.000% HN ALA 24 - HA ASP- 44 18.61 +/- 0.83 0.001% * 0.0320% (0.24 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HA ASP- 44 39.49 +/- 7.46 0.000% * 0.0560% (0.42 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 44 52.53 +/- 9.24 0.000% * 0.0178% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1963 (7.80, 2.69, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.535, support = 6.88, residual support = 49.5: HN SER 45 - HB2 ASP- 44 3.86 +/- 0.17 93.111% * 81.8332% (0.54 6.91 49.75) = 99.530% kept HN LEU 37 - HB2 ASP- 44 8.05 +/- 1.38 1.965% * 18.0582% (0.84 0.98 0.02) = 0.463% HN GLU- 36 - HB2 ASP- 44 6.97 +/- 1.26 4.924% * 0.1086% (0.25 0.02 7.05) = 0.007% Distance limit 3.68 A violated in 0 structures by 0.19 A, kept. Peak 1964 (8.03, 2.69, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 5.14, residual support = 43.3: O HN ASP- 44 - HB2 ASP- 44 2.30 +/- 0.51 99.863% * 99.8210% (0.88 10.0 5.14 43.29) = 100.000% kept HN LYS+ 92 - HB2 ASP- 44 14.78 +/- 4.27 0.062% * 0.0801% (0.71 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 44 8.35 +/- 1.12 0.063% * 0.0223% (0.20 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 44 14.20 +/- 2.98 0.012% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HB2 ASP- 44 38.61 +/- 7.61 0.000% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 44 51.55 +/- 9.09 0.000% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Peak 1965 (8.03, 2.56, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 5.75, residual support = 43.3: O HN ASP- 44 - HB3 ASP- 44 2.93 +/- 0.33 99.583% * 99.8210% (0.88 10.0 5.75 43.29) = 100.000% kept HN LEU 35 - HB3 ASP- 44 8.63 +/- 1.22 0.324% * 0.0223% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HB3 ASP- 44 14.84 +/- 4.28 0.071% * 0.0801% (0.71 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 44 14.28 +/- 3.26 0.021% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HB3 ASP- 44 38.84 +/- 7.77 0.000% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 44 51.82 +/- 9.23 0.000% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1966 (8.24, 2.56, 40.90 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 0.0199, residual support = 0.0199: HN ASP- 90 - HB3 ASP- 44 14.65 +/- 2.16 34.899% * 22.8959% (0.74 0.02 0.02) = 52.584% kept HN ASP- 93 - HB3 ASP- 44 14.52 +/- 5.80 54.021% * 9.3503% (0.30 0.02 0.02) = 33.241% kept HN ASP- 70 - HB3 ASP- 44 20.13 +/- 1.26 8.087% * 16.6259% (0.54 0.02 0.02) = 8.848% kept HN ASP- 52 - HB3 ASP- 44 23.96 +/- 0.51 2.743% * 27.3505% (0.88 0.02 0.02) = 4.936% kept HN THR 111 - HB3 ASP- 44 44.55 +/- 8.45 0.250% * 23.7774% (0.77 0.02 0.02) = 0.391% Distance limit 3.71 A violated in 20 structures by 8.12 A, eliminated. Peak unassigned. Peak 1967 (7.78, 2.56, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.819, support = 6.99, residual support = 49.7: HN SER 45 - HB3 ASP- 44 3.97 +/- 0.52 92.656% * 99.5232% (0.82 6.99 49.75) = 99.978% kept HN GLU- 36 - HB3 ASP- 44 7.43 +/- 1.05 5.624% * 0.3022% (0.87 0.02 7.05) = 0.018% HN LEU 37 - HB3 ASP- 44 8.65 +/- 1.00 1.720% * 0.1746% (0.50 0.02 0.02) = 0.003% Distance limit 4.37 A violated in 0 structures by 0.07 A, kept. Peak 1968 (4.53, 4.08, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.978, support = 3.0, residual support = 57.7: O T HA SER 45 - HB2 SER 45 3.02 +/- 0.03 98.974% * 98.8343% (0.98 10.0 10.00 3.00 57.72) = 99.999% kept HA THR 41 - HB2 SER 45 7.83 +/- 1.07 0.446% * 0.0793% (0.78 1.0 1.00 0.02 1.29) = 0.000% HA PHE 91 - HB2 SER 45 11.84 +/- 2.52 0.127% * 0.0982% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HB2 SER 45 10.77 +/- 1.89 0.086% * 0.0407% (0.40 1.0 1.00 0.02 1.13) = 0.000% HB THR 11 - HB2 SER 45 12.22 +/- 1.94 0.083% * 0.0372% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HB2 SER 45 12.43 +/- 4.54 0.115% * 0.0247% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB2 SER 45 16.21 +/- 5.58 0.163% * 0.0173% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HA TYR 100 - HB2 SER 45 20.89 +/- 5.15 0.004% * 0.6804% (0.67 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 SER 45 19.66 +/- 0.99 0.001% * 0.0991% (0.98 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB2 SER 45 22.72 +/- 0.59 0.001% * 0.0888% (0.88 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1969 (4.53, 3.88, 23.10 ppm): 20 chemical-shift based assignments, quality = 0.963, support = 3.2, residual support = 57.7: O T HA SER 45 - HB3 SER 45 2.54 +/- 0.14 99.202% * 97.7104% (0.96 10.0 10.00 3.20 57.72) = 99.999% kept T HA THR 41 - HB3 SER 45 9.25 +/- 0.98 0.061% * 0.7841% (0.77 1.0 10.00 0.02 1.29) = 0.000% HA PHE 91 - HB3 SER 45 11.17 +/- 3.29 0.151% * 0.0971% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HB3 SER 45 12.08 +/- 5.23 0.092% * 0.0244% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HA VAL 38 8.92 +/- 1.16 0.115% * 0.0159% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HA VAL 38 8.91 +/- 2.52 0.143% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - HA VAL 38 9.36 +/- 1.34 0.054% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HA VAL 38 11.01 +/- 2.84 0.114% * 0.0074% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HA TYR 100 - HB3 SER 45 21.25 +/- 5.41 0.001% * 0.6727% (0.66 1.0 10.00 0.02 0.02) = 0.000% HB THR 10 - HB3 SER 45 11.65 +/- 1.58 0.017% * 0.0403% (0.40 1.0 1.00 0.02 1.13) = 0.000% T HA SER 45 - HA VAL 38 15.13 +/- 0.60 0.002% * 0.1979% (0.20 1.0 10.00 0.02 0.02) = 0.000% HB THR 11 - HB3 SER 45 12.98 +/- 1.78 0.011% * 0.0368% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB3 SER 45 16.28 +/- 5.92 0.019% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HA TYR 100 - HA VAL 38 23.32 +/- 6.02 0.001% * 0.1363% (0.13 1.0 10.00 0.02 0.02) = 0.000% HA PHE 91 - HA VAL 38 20.73 +/- 3.88 0.003% * 0.0197% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 38 19.46 +/- 4.50 0.010% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 SER 45 20.68 +/- 1.06 0.000% * 0.0979% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HA VAL 38 16.91 +/- 0.93 0.001% * 0.0178% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB3 SER 45 23.33 +/- 0.79 0.000% * 0.0878% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HA VAL 38 20.93 +/- 4.59 0.001% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1970 (1.22, 4.08, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.925, support = 4.26, residual support = 32.5: QG2 THR 85 - HB2 SER 45 2.71 +/- 0.65 99.215% * 74.6070% (0.93 4.27 32.58) = 99.747% kept QG2 THR 10 - HB2 SER 45 7.62 +/- 1.33 0.741% * 25.3010% (0.61 2.20 1.13) = 0.253% HB3 LEU 61 - HB2 SER 45 12.96 +/- 2.28 0.044% * 0.0920% (0.24 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1971 (0.96, 4.08, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.644, support = 2.68, residual support = 11.7: QG2 VAL 43 - HB2 SER 45 6.16 +/- 0.43 20.043% * 50.8110% (0.75 3.61 22.14) = 49.850% kept QG2 THR 41 - HB2 SER 45 5.04 +/- 1.60 71.142% * 9.5664% (0.33 1.52 1.29) = 33.314% kept QG2 THR 10 - HB2 SER 45 7.62 +/- 1.33 8.783% * 39.1613% (0.95 2.20 1.13) = 16.836% kept HG LEU 57 - HB2 SER 45 17.90 +/- 0.96 0.028% * 0.2380% (0.63 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 SER 45 25.46 +/- 0.91 0.003% * 0.2232% (0.59 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 7 structures by 0.79 A, kept. Peak 1972 (0.84, 4.08, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.938, support = 5.4, residual support = 56.3: QG1 VAL 84 - HB2 SER 45 3.79 +/- 0.61 66.035% * 37.8972% (0.98 4.69 56.52) = 62.382% kept QG2 VAL 84 - HB2 SER 45 4.37 +/- 0.78 31.005% * 48.2170% (0.88 6.63 56.52) = 37.265% kept QG2 THR 10 - HB2 SER 45 7.62 +/- 1.33 1.083% * 12.7948% (0.70 2.20 1.13) = 0.345% QG2 VAL 39 - HB2 SER 45 7.03 +/- 0.88 1.577% * 0.1617% (0.98 0.02 0.02) = 0.006% QG2 ILE 9 - HB2 SER 45 10.52 +/- 0.75 0.112% * 0.1621% (0.98 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 SER 45 11.44 +/- 0.34 0.067% * 0.1406% (0.85 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 SER 45 11.83 +/- 0.91 0.058% * 0.1177% (0.71 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 SER 45 12.82 +/- 0.72 0.033% * 0.1589% (0.96 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 SER 45 15.70 +/- 0.59 0.010% * 0.1298% (0.78 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 SER 45 16.69 +/- 0.41 0.007% * 0.0666% (0.40 0.02 0.02) = 0.000% HG LEU 71 - HB2 SER 45 18.36 +/- 1.04 0.004% * 0.1177% (0.71 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 SER 45 15.48 +/- 0.85 0.011% * 0.0361% (0.22 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.05 A, kept. Peak 1973 (1.21, 3.88, 23.10 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 4.62, residual support = 32.6: T QG2 THR 85 - HB3 SER 45 2.94 +/- 0.60 99.066% * 98.7130% (0.70 10.00 4.62 32.58) = 99.996% kept T QG2 THR 10 - HB3 SER 45 8.27 +/- 1.13 0.386% * 0.8737% (0.62 10.00 0.02 1.13) = 0.003% T QG2 THR 10 - HA VAL 38 8.58 +/- 1.28 0.405% * 0.1770% (0.13 10.00 0.02 0.02) = 0.001% T QG2 THR 85 - HA VAL 38 12.63 +/- 1.40 0.035% * 0.2000% (0.14 10.00 0.02 0.02) = 0.000% HG13 ILE 48 - HB3 SER 45 10.88 +/- 1.27 0.094% * 0.0303% (0.21 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HA VAL 38 14.24 +/- 0.92 0.013% * 0.0061% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1974 (0.89, 3.88, 23.10 ppm): 18 chemical-shift based assignments, quality = 0.179, support = 4.57, residual support = 124.0: O T QG2 VAL 38 - HA VAL 38 2.49 +/- 0.18 58.941% * 67.3637% (0.18 10.0 10.00 4.50 124.55) = 96.076% kept QD2 LEU 37 - HA VAL 38 3.14 +/- 1.24 39.479% * 3.5323% (0.03 1.0 1.00 6.43 113.81) = 3.374% kept T QG1 VAL 39 - HA VAL 38 4.74 +/- 0.25 1.419% * 15.8543% (0.04 1.0 10.00 5.51 84.60) = 0.544% kept T QG2 THR 10 - HB3 SER 45 8.27 +/- 1.13 0.057% * 2.8997% (0.80 1.0 10.00 0.02 1.13) = 0.004% T QG1 VAL 39 - HB3 SER 45 9.12 +/- 1.01 0.034% * 0.7826% (0.21 1.0 10.00 0.02 0.02) = 0.001% T QG2 THR 10 - HA VAL 38 8.58 +/- 1.28 0.043% * 0.5874% (0.16 1.0 10.00 0.02 0.02) = 0.001% T QG2 VAL 38 - HB3 SER 45 12.93 +/- 0.83 0.004% * 3.3254% (0.91 1.0 10.00 0.02 0.02) = 0.000% T QG1 VAL 97 - HB3 SER 45 14.76 +/- 4.83 0.006% * 0.7826% (0.21 1.0 10.00 0.02 0.02) = 0.000% T QD1 LEU 7 - HA VAL 38 11.89 +/- 1.04 0.005% * 0.4319% (0.12 1.0 10.00 0.02 0.02) = 0.000% T QD1 LEU 7 - HB3 SER 45 15.91 +/- 0.82 0.001% * 2.1322% (0.59 1.0 10.00 0.02 0.02) = 0.000% T QD1 LEU 50 - HB3 SER 45 16.67 +/- 0.54 0.001% * 1.3193% (0.36 1.0 10.00 0.02 0.02) = 0.000% T QG1 VAL 97 - HA VAL 38 17.59 +/- 4.42 0.003% * 0.1585% (0.04 1.0 10.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 SER 45 12.99 +/- 0.98 0.004% * 0.0542% (0.15 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 38 16.77 +/- 1.06 0.001% * 0.2673% (0.07 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 SER 45 15.03 +/- 0.54 0.001% * 0.0783% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 38 14.71 +/- 0.85 0.001% * 0.0159% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 SER 45 44.18 +/- 8.26 0.000% * 0.3446% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 38 44.61 +/- 9.90 0.000% * 0.0698% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1975 (1.00, 3.88, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.192, support = 4.65, residual support = 124.5: O T QG1 VAL 38 - HA VAL 38 2.38 +/- 0.12 98.578% * 77.9629% (0.19 10.0 10.00 4.65 124.55) = 99.965% kept T QG2 THR 41 - HB3 SER 45 6.13 +/- 1.47 0.734% * 1.7603% (0.43 1.0 10.00 0.02 1.29) = 0.017% T QG1 VAL 43 - HB3 SER 45 7.00 +/- 0.49 0.180% * 3.9263% (0.97 1.0 10.00 0.02 22.14) = 0.009% T QG2 THR 10 - HB3 SER 45 8.27 +/- 1.13 0.087% * 3.9176% (0.96 1.0 10.00 0.02 1.13) = 0.004% T QG1 VAL 43 - HA VAL 38 6.50 +/- 0.44 0.255% * 0.7954% (0.20 1.0 10.00 0.02 0.84) = 0.003% T QG2 THR 10 - HA VAL 38 8.58 +/- 1.28 0.075% * 0.7936% (0.20 1.0 10.00 0.02 0.02) = 0.001% T QG2 THR 62 - HB3 SER 45 11.35 +/- 2.45 0.018% * 2.3814% (0.59 1.0 10.00 0.02 0.02) = 0.001% T QG1 VAL 38 - HB3 SER 45 13.19 +/- 0.62 0.004% * 3.8486% (0.95 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 41 - HA VAL 38 8.18 +/- 0.48 0.067% * 0.0357% (0.09 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 62 - HA VAL 38 17.98 +/- 1.90 0.001% * 0.4824% (0.12 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 106 - HB3 SER 45 30.34 +/- 5.87 0.000% * 3.4058% (0.84 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 106 - HA VAL 38 30.26 +/- 7.67 0.000% * 0.6899% (0.17 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1976 (0.84, 4.53, 57.40 ppm): 24 chemical-shift based assignments, quality = 0.948, support = 5.42, residual support = 56.5: T QG2 VAL 84 - HA SER 45 3.57 +/- 0.49 34.386% * 79.9434% (0.99 10.00 5.37 56.52) = 68.962% kept QG1 VAL 84 - HA SER 45 3.28 +/- 0.97 64.488% * 19.1843% (0.86 1.00 5.53 56.52) = 31.036% kept QG2 THR 10 - HA SER 45 8.14 +/- 1.20 0.291% * 0.0557% (0.69 1.00 0.02 1.13) = 0.000% QG2 VAL 39 - HA SER 45 8.50 +/- 0.94 0.198% * 0.0738% (0.91 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HA SER 45 8.99 +/- 2.59 0.444% * 0.0222% (0.27 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HA SER 45 10.74 +/- 0.81 0.049% * 0.0717% (0.89 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA SER 45 10.53 +/- 0.39 0.044% * 0.0798% (0.99 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA SER 45 12.69 +/- 0.88 0.019% * 0.0640% (0.79 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HA SER 45 12.55 +/- 1.12 0.018% * 0.0358% (0.44 1.00 0.02 0.02) = 0.000% T QG2 VAL 84 - HA TYR 100 19.02 +/- 3.85 0.003% * 0.1408% (0.17 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA SER 45 15.99 +/- 1.16 0.004% * 0.0756% (0.94 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA SER 45 14.49 +/- 0.77 0.007% * 0.0421% (0.52 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HA TYR 100 19.31 +/- 4.23 0.003% * 0.0981% (0.12 10.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA TYR 100 18.23 +/- 4.74 0.016% * 0.0130% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA SER 45 15.24 +/- 0.49 0.005% * 0.0158% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA TYR 100 18.30 +/- 4.38 0.005% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA TYR 100 20.60 +/- 5.24 0.005% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HA TYR 100 19.59 +/- 5.03 0.004% * 0.0126% (0.16 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA TYR 100 20.35 +/- 4.30 0.003% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA TYR 100 21.53 +/- 5.24 0.002% * 0.0074% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HA TYR 100 19.00 +/- 5.05 0.003% * 0.0063% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA TYR 100 23.72 +/- 5.17 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA TYR 100 26.40 +/- 6.17 0.000% * 0.0133% (0.16 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HA TYR 100 21.38 +/- 4.32 0.001% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.04 A, kept. Peak 1977 (4.77, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1978 (7.24, 4.08, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 5.85, residual support = 74.6: HN MET 46 - HB2 SER 45 4.00 +/- 0.15 100.000% *100.0000% (0.82 5.85 74.57) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1979 (7.77, 4.08, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 5.44, residual support = 57.7: O HN SER 45 - HB2 SER 45 2.63 +/- 0.18 99.935% * 99.8149% (0.67 10.0 5.44 57.72) = 100.000% kept HN GLU- 36 - HB2 SER 45 9.55 +/- 0.43 0.046% * 0.1402% (0.95 1.0 0.02 0.02) = 0.000% HN LEU 37 - HB2 SER 45 10.95 +/- 0.37 0.020% * 0.0448% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1980 (8.64, 4.08, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 6.33, residual support = 36.3: HN THR 85 - HB2 SER 45 3.06 +/- 0.56 78.662% * 59.2047% (0.85 6.11 32.58) = 84.451% kept HN VAL 84 - HB2 SER 45 3.83 +/- 0.31 21.130% * 40.5813% (0.48 7.47 56.52) = 15.549% kept HN VAL 82 - HB2 SER 45 8.48 +/- 0.43 0.190% * 0.1087% (0.48 0.02 0.02) = 0.000% HN LEU 61 - HB2 SER 45 13.90 +/- 1.21 0.018% * 0.0497% (0.22 0.02 0.02) = 0.000% HN MET 1 - HB2 SER 45 30.84 +/- 1.67 0.000% * 0.0557% (0.24 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1981 (7.33, 3.88, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.18, support = 8.15, residual support = 124.5: O HN VAL 38 - HA VAL 38 2.87 +/- 0.03 98.587% * 98.0180% (0.18 10.0 8.15 124.55) = 99.998% kept HN THR 41 - HA VAL 38 6.65 +/- 0.44 0.706% * 0.1052% (0.19 1.0 0.02 0.02) = 0.001% HN THR 41 - HB3 SER 45 9.66 +/- 0.63 0.077% * 0.5195% (0.96 1.0 0.02 1.29) = 0.000% HD22 ASN 12 - HB3 SER 45 9.75 +/- 1.86 0.130% * 0.2350% (0.43 1.0 0.02 0.02) = 0.000% QE PHE 16 - HA VAL 38 8.20 +/- 1.86 0.391% * 0.0437% (0.08 1.0 0.02 0.02) = 0.000% HN VAL 38 - HB3 SER 45 13.21 +/- 0.66 0.011% * 0.4839% (0.89 1.0 0.02 0.02) = 0.000% HN THR 14 - HB3 SER 45 12.71 +/- 0.81 0.014% * 0.2758% (0.51 1.0 0.02 0.02) = 0.000% HN THR 14 - HA VAL 38 10.56 +/- 1.54 0.059% * 0.0559% (0.10 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA VAL 38 13.55 +/- 2.46 0.022% * 0.0476% (0.09 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB3 SER 45 17.30 +/- 1.54 0.003% * 0.2155% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1982 (7.77, 3.88, 23.10 ppm): 6 chemical-shift based assignments, quality = 0.66, support = 5.94, residual support = 57.5: O HN SER 45 - HB3 SER 45 3.62 +/- 0.28 87.218% * 96.6955% (0.66 10.0 5.96 57.72) = 99.634% kept HN LEU 37 - HA VAL 38 5.23 +/- 0.08 10.048% * 3.0781% (0.06 1.0 6.99 113.81) = 0.365% HN GLU- 36 - HA VAL 38 6.60 +/- 0.09 2.491% * 0.0275% (0.19 1.0 0.02 16.37) = 0.001% HN GLU- 36 - HB3 SER 45 10.75 +/- 0.67 0.129% * 0.1359% (0.93 1.0 0.02 0.02) = 0.000% HN LEU 37 - HB3 SER 45 12.30 +/- 0.63 0.057% * 0.0434% (0.30 1.0 0.02 0.02) = 0.000% HN SER 45 - HA VAL 38 12.37 +/- 0.53 0.057% * 0.0196% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.24 A, kept. Peak 1983 (8.31, 3.88, 23.10 ppm): 18 chemical-shift based assignments, quality = 0.18, support = 7.95, residual support = 84.6: O HN VAL 39 - HA VAL 38 3.54 +/- 0.02 98.304% * 97.3660% (0.18 10.0 7.95 84.60) = 99.997% kept HN ASP- 83 - HB3 SER 45 7.36 +/- 0.67 1.494% * 0.1298% (0.24 1.0 0.02 0.02) = 0.002% HN VAL 39 - HB3 SER 45 11.93 +/- 0.72 0.074% * 0.4806% (0.89 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 SER 45 15.76 +/- 1.04 0.014% * 0.4516% (0.84 1.0 0.02 0.02) = 0.000% HN MET 102 - HB3 SER 45 23.80 +/- 6.09 0.006% * 0.3979% (0.74 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 SER 45 22.14 +/- 5.71 0.014% * 0.1298% (0.24 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA VAL 38 12.72 +/- 0.97 0.053% * 0.0263% (0.05 1.0 0.02 0.02) = 0.000% HN MET 102 - HA VAL 38 25.16 +/- 7.11 0.011% * 0.0806% (0.15 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 38 17.66 +/- 0.36 0.006% * 0.0915% (0.17 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 45 23.36 +/- 0.86 0.001% * 0.3781% (0.70 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 38 23.96 +/- 6.47 0.015% * 0.0263% (0.05 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 SER 45 25.88 +/- 5.76 0.003% * 0.1030% (0.19 1.0 0.02 0.02) = 0.000% HN SER 103 - HA VAL 38 26.69 +/- 6.76 0.003% * 0.0209% (0.04 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 38 25.05 +/- 1.34 0.001% * 0.0766% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 45 24.92 +/- 0.86 0.001% * 0.0705% (0.13 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 38 25.74 +/- 1.35 0.001% * 0.0143% (0.03 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 SER 45 48.12 +/- 9.29 0.000% * 0.1298% (0.24 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 38 48.14 +/-11.22 0.000% * 0.0263% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1984 (8.64, 3.88, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.791, support = 6.55, residual support = 35.6: HN THR 85 - HB3 SER 45 2.60 +/- 0.74 82.685% * 59.0614% (0.84 6.37 32.58) = 87.491% kept HN VAL 84 - HB3 SER 45 3.54 +/- 0.55 17.183% * 40.6334% (0.47 7.81 56.52) = 12.509% kept HN VAL 82 - HB3 SER 45 8.61 +/- 0.57 0.098% * 0.1041% (0.47 0.02 0.02) = 0.000% HN LEU 61 - HB3 SER 45 13.49 +/- 1.35 0.010% * 0.0476% (0.21 0.02 0.02) = 0.000% HN VAL 82 - HA VAL 38 13.56 +/- 0.94 0.011% * 0.0211% (0.10 0.02 0.02) = 0.000% HN THR 85 - HA VAL 38 15.48 +/- 0.87 0.006% * 0.0376% (0.17 0.02 0.02) = 0.000% HN VAL 84 - HA VAL 38 14.80 +/- 0.64 0.006% * 0.0211% (0.10 0.02 0.02) = 0.000% HN LEU 61 - HA VAL 38 19.22 +/- 1.78 0.001% * 0.0096% (0.04 0.02 0.02) = 0.000% HN MET 1 - HB3 SER 45 31.39 +/- 1.67 0.000% * 0.0533% (0.24 0.02 0.02) = 0.000% HN MET 1 - HA VAL 38 24.85 +/- 2.66 0.000% * 0.0108% (0.05 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1985 (7.25, 4.53, 57.40 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.85, residual support = 74.6: O HN MET 46 - HA SER 45 3.12 +/- 0.10 95.712% * 99.9002% (0.98 10.0 5.85 74.57) = 99.999% kept QE PHE 91 - HA SER 45 9.27 +/- 4.25 4.147% * 0.0136% (0.13 1.0 0.02 0.02) = 0.001% HN ASP- 63 - HA SER 45 11.44 +/- 1.37 0.049% * 0.0251% (0.25 1.0 0.02 0.02) = 0.000% QE PHE 91 - HA TYR 100 17.66 +/- 4.95 0.063% * 0.0024% (0.02 1.0 0.02 0.02) = 0.000% QD PHE 16 - HA TYR 100 23.76 +/- 8.89 0.023% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% QD PHE 16 - HA SER 45 17.49 +/- 1.00 0.003% * 0.0311% (0.31 1.0 0.02 0.02) = 0.000% HN MET 46 - HA TYR 100 21.32 +/- 4.27 0.002% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 63 - HA TYR 100 25.11 +/- 6.23 0.001% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1986 (7.79, 4.53, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 5.44, residual support = 57.7: O HN SER 45 - HA SER 45 2.91 +/- 0.01 99.887% * 99.7900% (0.99 10.0 5.44 57.72) = 100.000% kept HN GLU- 36 - HA SER 45 9.75 +/- 0.72 0.080% * 0.0801% (0.79 1.0 0.02 0.02) = 0.000% HN LEU 37 - HA SER 45 11.65 +/- 0.63 0.026% * 0.0835% (0.83 1.0 0.02 0.02) = 0.000% HN SER 45 - HA TYR 100 20.79 +/- 4.84 0.002% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% HN LEU 37 - HA TYR 100 21.80 +/- 5.11 0.002% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HA TYR 100 21.62 +/- 4.60 0.002% * 0.0141% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1987 (7.24, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 7.26, residual support = 119.8: O HN MET 46 - HB2 MET 46 3.27 +/- 0.43 100.000% *100.0000% (0.66 10.0 7.26 119.85) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1988 (7.78, 1.81, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.532, support = 6.72, residual support = 74.6: HN SER 45 - HB3 MET 46 3.78 +/- 0.46 94.751% * 99.5042% (0.53 6.72 74.57) = 99.984% kept HN GLU- 36 - HB3 MET 46 6.44 +/- 0.51 4.541% * 0.3143% (0.56 0.02 0.02) = 0.015% HN LEU 37 - HB3 MET 46 8.72 +/- 0.47 0.707% * 0.1815% (0.33 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1989 (7.77, 1.96, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 6.67, residual support = 74.5: HN SER 45 - HB2 MET 46 4.82 +/- 0.62 90.177% * 99.4474% (0.55 6.67 74.57) = 99.959% kept HN GLU- 36 - HB2 MET 46 7.36 +/- 0.51 8.234% * 0.4187% (0.77 0.02 0.02) = 0.038% HN LEU 37 - HB2 MET 46 9.61 +/- 0.53 1.589% * 0.1339% (0.24 0.02 0.02) = 0.002% Distance limit 4.81 A violated in 0 structures by 0.23 A, kept. Peak 1990 (9.06, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.82, residual support = 74.5: HN ARG+ 47 - HB2 MET 46 3.29 +/- 0.52 100.000% *100.0000% (0.79 6.82 74.53) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1991 (9.05, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.517, support = 7.24, residual support = 74.5: HN ARG+ 47 - HB3 MET 46 4.13 +/- 0.27 100.000% *100.0000% (0.52 7.24 74.53) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.01 A, kept. Peak 1992 (7.24, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.481, support = 7.26, residual support = 119.8: O HN MET 46 - HB3 MET 46 2.34 +/- 0.31 100.000% *100.0000% (0.48 10.0 7.26 119.85) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1993 (7.25, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 6.65, residual support = 119.8: HN MET 46 - HG2 MET 46 4.23 +/- 0.27 96.301% * 99.7901% (0.70 6.65 119.85) = 99.998% kept QE PHE 91 - HG2 MET 46 10.79 +/- 3.50 3.238% * 0.0410% (0.10 0.02 0.02) = 0.001% HN ASP- 63 - HG2 MET 46 12.04 +/- 1.98 0.270% * 0.0755% (0.18 0.02 0.02) = 0.000% QD PHE 16 - HG2 MET 46 12.38 +/- 0.87 0.190% * 0.0934% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.09 A, kept. Peak 1994 (8.62, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.704, support = 4.39, residual support = 18.5: HN VAL 82 - HG2 MET 46 3.30 +/- 0.76 97.759% * 98.7091% (0.70 4.39 18.47) = 99.997% kept HN THR 85 - HG2 MET 46 7.40 +/- 0.67 1.987% * 0.0795% (0.12 0.02 0.78) = 0.002% HN LEU 61 - HG2 MET 46 9.94 +/- 1.92 0.201% * 0.4188% (0.66 0.02 0.02) = 0.001% HN LEU 57 - HG2 MET 46 15.89 +/- 1.35 0.011% * 0.2935% (0.46 0.02 0.02) = 0.000% HN GLU- 19 - HG2 MET 46 13.94 +/- 1.12 0.041% * 0.0700% (0.11 0.02 0.02) = 0.000% HN MET 1 - HG2 MET 46 26.60 +/- 2.29 0.001% * 0.4292% (0.67 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.04 A, kept. Peak 1995 (9.06, 2.23, 30.54 ppm): 1 chemical-shift based assignment, quality = 0.71, support = 6.88, residual support = 74.5: HN ARG+ 47 - HG2 MET 46 3.44 +/- 0.73 100.000% *100.0000% (0.71 6.88 74.53) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.12 A, kept. Peak 1996 (8.61, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.761, support = 2.71, residual support = 18.5: HN VAL 82 - HA MET 46 3.87 +/- 0.44 99.401% * 97.2281% (0.76 2.71 18.47) = 99.995% kept HN LEU 61 - HA MET 46 10.53 +/- 1.26 0.558% * 0.8571% (0.91 0.02 0.02) = 0.005% HN LEU 57 - HA MET 46 16.65 +/- 0.67 0.021% * 0.7704% (0.82 0.02 0.02) = 0.000% HN GLU- 19 - HA MET 46 16.57 +/- 1.16 0.019% * 0.2930% (0.31 0.02 0.02) = 0.000% HN MET 1 - HA MET 46 28.92 +/- 1.58 0.001% * 0.8514% (0.90 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 2 structures by 0.45 A, kept. Peak 1997 (9.06, 5.11, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.911, support = 6.64, residual support = 74.5: O HN ARG+ 47 - HA MET 46 2.36 +/- 0.08 100.000% *100.0000% (0.91 10.0 6.64 74.53) = 100.000% kept Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1998 (3.69, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.575, support = 4.97, residual support = 34.9: HA VAL 43 - HB3 MET 46 2.55 +/- 0.72 99.976% * 99.6126% (0.57 4.97 34.88) = 100.000% kept HA2 GLY 59 - HB3 MET 46 13.76 +/- 1.94 0.024% * 0.3874% (0.56 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1999 (2.98, 1.81, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.547, support = 2.41, residual support = 12.6: HE2 LYS+ 32 - HB3 MET 46 4.59 +/- 0.61 93.113% * 35.4461% (0.57 1.00 2.00 5.15) = 89.222% kept HD3 ARG+ 47 - HB3 MET 46 8.52 +/- 1.09 6.303% * 63.2160% (0.35 1.00 5.83 74.53) = 10.772% kept HB3 PHE 91 - HB3 MET 46 12.41 +/- 1.99 0.362% * 0.3207% (0.52 1.00 0.02 0.02) = 0.003% T HG2 MET 26 - HB3 MET 46 13.22 +/- 0.83 0.177% * 0.5518% (0.09 10.00 0.02 0.02) = 0.003% HB2 ASP- 52 - HB3 MET 46 18.64 +/- 0.58 0.022% * 0.2864% (0.46 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HB3 MET 46 22.65 +/- 4.45 0.014% * 0.0994% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 MET 46 22.09 +/- 1.71 0.009% * 0.0796% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.14 A, kept. Peak 2000 (2.64, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.44, support = 2.0, residual support = 5.15: HE3 LYS+ 32 - HB3 MET 46 4.35 +/- 0.90 99.932% * 95.7297% (0.44 2.00 5.15) = 99.999% kept QB MET 102 - HB3 MET 46 22.37 +/- 4.49 0.025% * 0.9096% (0.42 0.02 0.02) = 0.000% HB3 ASP- 70 - HB3 MET 46 19.33 +/- 0.91 0.025% * 0.8604% (0.40 0.02 0.02) = 0.000% HB2 ASP- 75 - HB3 MET 46 21.40 +/- 0.75 0.013% * 0.3866% (0.18 0.02 0.02) = 0.000% QB ASP- 105 - HB3 MET 46 28.23 +/- 5.46 0.004% * 1.1563% (0.53 0.02 0.02) = 0.000% QB ASP- 112 - HB3 MET 46 43.96 +/- 8.63 0.002% * 0.9573% (0.44 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 3 structures by 0.34 A, kept. Peak 2001 (0.97, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.547, support = 4.87, residual support = 26.1: T QG2 THR 10 - HB3 MET 46 4.15 +/- 1.38 28.452% * 75.7797% (0.56 10.00 4.26 21.39) = 62.411% kept QG2 VAL 43 - HB3 MET 46 3.35 +/- 1.08 58.570% * 21.6083% (0.53 1.00 6.00 34.88) = 36.634% kept QG2 THR 41 - HB3 MET 46 5.46 +/- 1.63 12.963% * 2.5450% (0.30 1.00 1.24 0.56) = 0.955% kept HG LEU 57 - HB3 MET 46 14.33 +/- 1.06 0.013% * 0.0350% (0.26 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 MET 46 20.58 +/- 1.07 0.001% * 0.0321% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 2002 (0.84, 1.81, 37.34 ppm): 12 chemical-shift based assignments, quality = 0.429, support = 4.54, residual support = 24.1: T QG2 THR 10 - HB3 MET 46 4.15 +/- 1.38 52.119% * 53.7955% (0.40 10.00 4.26 21.39) = 83.826% kept QG2 VAL 84 - HB3 MET 46 4.88 +/- 0.70 17.015% * 26.4809% (0.57 1.00 6.91 41.09) = 13.471% kept QG1 VAL 84 - HB3 MET 46 6.02 +/- 0.72 5.235% * 9.3043% (0.52 1.00 2.70 41.09) = 1.456% kept T QG2 ILE 9 - HB3 MET 46 6.59 +/- 0.81 4.445% * 8.7866% (0.53 10.00 0.25 0.02) = 1.168% kept T QG2 ILE 79 - HB3 MET 46 7.12 +/- 0.58 1.715% * 0.7619% (0.57 10.00 0.02 0.02) = 0.039% QG2 VAL 39 - HB3 MET 46 5.19 +/- 0.79 16.460% * 0.0727% (0.55 1.00 0.02 0.02) = 0.036% QD1 ILE 9 - HB3 MET 46 8.54 +/- 0.87 0.866% * 0.0642% (0.48 1.00 0.02 0.02) = 0.002% T QD1 LEU 68 - HB3 MET 46 11.74 +/- 0.71 0.086% * 0.4352% (0.33 10.00 0.02 0.02) = 0.001% QD2 LEU 61 - HB3 MET 46 8.68 +/- 2.44 1.606% * 0.0192% (0.14 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB3 MET 46 9.78 +/- 1.08 0.390% * 0.0374% (0.28 1.00 0.02 0.02) = 0.000% T QD1 LEU 50 - HB3 MET 46 12.76 +/- 0.67 0.043% * 0.1711% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB3 MET 46 14.67 +/- 1.08 0.021% * 0.0710% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.05 A, kept. Peak 2003 (0.65, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.47, support = 4.45, residual support = 17.0: T QD1 ILE 48 - HB3 MET 46 4.42 +/- 0.76 40.751% * 81.0990% (0.58 10.00 4.51 15.68) = 76.364% kept T QG2 THR 10 - HB3 MET 46 4.15 +/- 1.38 56.472% * 18.0754% (0.13 10.00 4.26 21.39) = 23.586% kept T QD1 LEU 31 - HB3 MET 46 7.32 +/- 0.88 2.741% * 0.7827% (0.56 10.00 0.02 0.02) = 0.050% QG1 VAL 4 - HB3 MET 46 15.37 +/- 0.67 0.021% * 0.0304% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 24 - HB3 MET 46 15.93 +/- 0.76 0.015% * 0.0125% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.05 A, kept. Peak 2004 (3.70, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.733, support = 3.88, residual support = 34.9: HA VAL 43 - HB2 MET 46 3.52 +/- 0.98 99.816% * 99.5755% (0.73 3.88 34.88) = 99.999% kept HA2 GLY 59 - HB2 MET 46 13.21 +/- 2.04 0.184% * 0.4245% (0.61 0.02 0.02) = 0.001% Distance limit 4.28 A violated in 0 structures by 0.10 A, kept. Peak 2005 (2.64, 1.96, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 0.75, residual support = 5.15: HE3 LYS+ 32 - HB2 MET 46 5.21 +/- 0.91 99.828% * 89.3692% (0.61 0.75 5.15) = 99.996% kept QB MET 102 - HB2 MET 46 22.60 +/- 4.56 0.061% * 2.2644% (0.58 0.02 0.02) = 0.002% HB3 ASP- 70 - HB2 MET 46 19.53 +/- 0.96 0.058% * 2.1421% (0.55 0.02 0.02) = 0.001% QB ASP- 105 - HB2 MET 46 28.41 +/- 5.75 0.013% * 2.8787% (0.73 0.02 0.02) = 0.000% HB2 ASP- 75 - HB2 MET 46 21.13 +/- 1.06 0.034% * 0.9625% (0.24 0.02 0.02) = 0.000% QB ASP- 112 - HB2 MET 46 43.99 +/- 9.01 0.006% * 2.3832% (0.61 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 5 structures by 0.59 A, kept. Peak 2006 (0.97, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 4.23, residual support = 23.5: QG2 THR 10 - HB2 MET 46 3.67 +/- 1.17 60.714% * 31.2186% (0.78 1.00 4.26 21.39) = 56.924% kept QG2 VAL 43 - HB2 MET 46 4.27 +/- 0.93 26.501% * 40.5764% (0.79 1.00 5.41 34.88) = 32.294% kept T QG2 THR 41 - HB2 MET 46 5.84 +/- 2.02 12.760% * 28.1342% (0.61 10.00 0.49 0.56) = 10.782% kept HG LEU 57 - HB2 MET 46 13.59 +/- 1.05 0.022% * 0.0374% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 MET 46 20.36 +/- 1.12 0.002% * 0.0334% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.04 A, kept. Peak 2007 (0.83, 1.96, 37.34 ppm): 11 chemical-shift based assignments, quality = 0.602, support = 4.45, residual support = 27.5: QG2 THR 10 - HB2 MET 46 3.67 +/- 1.17 58.973% * 30.4427% (0.54 1.00 4.26 21.39) = 67.683% kept QG2 VAL 84 - HB2 MET 46 4.69 +/- 0.80 15.849% * 50.5078% (0.75 1.00 5.10 41.09) = 30.179% kept QG1 VAL 84 - HB2 MET 46 6.01 +/- 0.76 3.031% * 13.6412% (0.55 1.00 1.90 41.09) = 1.559% kept QG2 ILE 9 - HB2 MET 46 6.49 +/- 0.93 4.849% * 2.6014% (0.58 1.00 0.34 0.02) = 0.476% QG2 VAL 39 - HB2 MET 46 5.21 +/- 0.94 13.360% * 0.1600% (0.61 1.00 0.02 0.02) = 0.081% QG2 ILE 79 - HB2 MET 46 6.78 +/- 0.69 1.900% * 0.2021% (0.77 1.00 0.02 0.02) = 0.014% QD1 ILE 9 - HB2 MET 46 8.44 +/- 1.03 0.776% * 0.1270% (0.48 1.00 0.02 0.02) = 0.004% QD2 LEU 61 - HB2 MET 46 8.49 +/- 2.45 1.038% * 0.0939% (0.36 1.00 0.02 0.02) = 0.004% T HG LEU 71 - HB2 MET 46 14.81 +/- 1.17 0.014% * 2.0941% (0.79 10.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 MET 46 10.37 +/- 1.15 0.154% * 0.0582% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 MET 46 11.87 +/- 0.83 0.055% * 0.0714% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 2008 (0.64, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.282, support = 3.68, residual support = 18.2: QD1 ILE 48 - HB2 MET 46 4.31 +/- 1.10 39.007% * 64.6041% (0.39 3.21 15.68) = 55.666% kept QG2 THR 10 - HB2 MET 46 3.67 +/- 1.17 59.592% * 33.6720% (0.15 4.26 21.39) = 44.325% kept QD1 LEU 31 - HB2 MET 46 7.54 +/- 0.91 1.380% * 0.2820% (0.27 0.02 0.02) = 0.009% QG1 VAL 4 - HB2 MET 46 15.55 +/- 0.71 0.012% * 0.8102% (0.78 0.02 0.02) = 0.000% QB ALA 24 - HB2 MET 46 16.07 +/- 0.85 0.009% * 0.6317% (0.61 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2009 (1.96, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.637, support = 4.31, residual support = 119.8: O T HB2 MET 46 - HG2 MET 46 2.51 +/- 0.23 99.752% * 98.6178% (0.64 10.0 10.00 4.31 119.85) = 100.000% kept HB3 GLU- 36 - HG2 MET 46 7.96 +/- 1.08 0.214% * 0.1097% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HG2 MET 46 10.74 +/- 0.96 0.018% * 0.0986% (0.64 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 23 - HG2 MET 46 17.00 +/- 1.63 0.001% * 1.0972% (0.71 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 46 13.15 +/- 1.80 0.009% * 0.0493% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 MET 46 13.90 +/- 1.82 0.005% * 0.0274% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.02 A, kept. Peak 2010 (0.66, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.556, support = 3.52, residual support = 16.8: QD1 ILE 48 - HG2 MET 46 3.67 +/- 1.20 53.407% * 76.6780% (0.66 3.40 15.68) = 79.778% kept QG2 THR 10 - HG2 MET 46 3.54 +/- 1.17 45.623% * 22.7418% (0.17 3.98 21.39) = 20.213% kept QD1 LEU 31 - HG2 MET 46 7.16 +/- 1.72 0.965% * 0.4837% (0.70 0.02 0.02) = 0.009% QG1 VAL 4 - HG2 MET 46 15.05 +/- 1.24 0.006% * 0.0966% (0.14 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 2011 (0.84, 2.23, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.618, support = 4.24, residual support = 33.1: T QG2 VAL 84 - HG2 MET 46 5.24 +/- 0.96 10.246% * 50.4725% (0.71 10.00 4.98 41.09) = 50.183% kept QG2 THR 10 - HG2 MET 46 3.54 +/- 1.17 56.968% * 7.0464% (0.50 1.00 3.98 21.39) = 38.952% kept T QG1 VAL 84 - HG2 MET 46 6.68 +/- 0.87 2.532% * 41.4659% (0.64 10.00 1.83 41.09) = 10.188% kept QG2 ILE 9 - HG2 MET 46 6.06 +/- 1.08 8.027% * 0.7511% (0.66 1.00 0.32 0.02) = 0.585% kept QG2 VAL 39 - HG2 MET 46 5.53 +/- 1.69 12.534% * 0.0479% (0.67 1.00 0.02 0.02) = 0.058% QG2 ILE 79 - HG2 MET 46 6.13 +/- 0.86 4.764% * 0.0501% (0.70 1.00 0.02 0.02) = 0.023% QD1 ILE 9 - HG2 MET 46 7.96 +/- 1.11 1.329% * 0.0423% (0.59 1.00 0.02 0.02) = 0.005% QD2 LEU 61 - HG2 MET 46 8.25 +/- 2.52 3.298% * 0.0126% (0.18 1.00 0.02 0.02) = 0.004% QD1 LEU 68 - HG2 MET 46 11.37 +/- 1.25 0.095% * 0.0286% (0.40 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG2 MET 46 10.52 +/- 1.33 0.100% * 0.0246% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 MET 46 14.27 +/- 2.25 0.032% * 0.0467% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 MET 46 11.68 +/- 1.12 0.073% * 0.0113% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.14 A, kept. Peak 2012 (0.97, 2.23, 30.54 ppm): 5 chemical-shift based assignments, quality = 0.696, support = 3.95, residual support = 25.1: QG2 THR 10 - HG2 MET 46 3.54 +/- 1.17 61.783% * 44.2647% (0.69 3.98 21.39) = 66.593% kept QG2 VAL 43 - HG2 MET 46 4.82 +/- 0.95 27.265% * 46.7867% (0.71 4.12 34.88) = 31.062% kept QG2 THR 41 - HG2 MET 46 6.39 +/- 2.56 10.891% * 8.8412% (0.54 1.02 0.56) = 2.345% kept HG LEU 57 - HG2 MET 46 12.96 +/- 2.03 0.058% * 0.0567% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG2 MET 46 19.57 +/- 1.49 0.003% * 0.0506% (0.16 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.05 A, kept. Peak 2013 (2.22, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.626, support = 5.27, residual support = 119.8: O T HG2 MET 46 - HA MET 46 3.40 +/- 0.42 99.352% * 99.5400% (0.63 10.0 10.00 5.27 119.85) = 99.999% kept HG2 GLN 49 - HA MET 46 9.46 +/- 1.49 0.416% * 0.1436% (0.90 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 94 - HA MET 46 13.85 +/- 3.24 0.098% * 0.1257% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 46 10.64 +/- 0.35 0.131% * 0.0650% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HA MET 46 20.31 +/- 0.99 0.003% * 0.1257% (0.79 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2014 (1.96, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.909, support = 5.98, residual support = 119.8: O T HB2 MET 46 - HA MET 46 2.54 +/- 0.24 99.897% * 99.6628% (0.91 10.0 10.00 5.98 119.85) = 100.000% kept HB3 GLU- 36 - HA MET 46 8.45 +/- 0.38 0.083% * 0.0896% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA MET 46 11.72 +/- 0.86 0.013% * 0.0686% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA MET 46 15.60 +/- 0.92 0.002% * 0.0448% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 46 15.28 +/- 1.85 0.004% * 0.0249% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HA MET 46 19.29 +/- 0.97 0.001% * 0.0896% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HA MET 46 18.15 +/- 1.30 0.001% * 0.0198% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2015 (1.82, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.903, support = 5.98, residual support = 119.8: O T HB3 MET 46 - HA MET 46 2.86 +/- 0.12 99.579% * 99.6849% (0.90 10.0 10.00 5.98 119.85) = 100.000% kept HB2 LEU 35 - HA MET 46 8.35 +/- 0.69 0.184% * 0.0986% (0.89 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA MET 46 8.72 +/- 0.94 0.152% * 0.0651% (0.59 1.0 1.00 0.02 5.15) = 0.000% HG LEU 35 - HA MET 46 9.83 +/- 1.02 0.076% * 0.0986% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 50 - HA MET 46 13.54 +/- 0.67 0.010% * 0.0529% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2016 (0.97, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.707, support = 2.79, residual support = 14.9: T QG2 THR 41 - HA MET 46 6.08 +/- 2.03 29.196% * 47.7088% (0.48 10.00 1.24 0.56) = 42.123% kept QG2 THR 10 - HA MET 46 4.86 +/- 0.97 46.042% * 29.3389% (0.89 1.00 4.13 21.39) = 40.850% kept QG2 VAL 43 - HA MET 46 5.64 +/- 0.92 24.666% * 22.8267% (0.84 1.00 3.38 34.88) = 17.027% kept HG LEU 57 - HA MET 46 13.70 +/- 1.11 0.090% * 0.0655% (0.41 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA MET 46 21.80 +/- 0.97 0.005% * 0.0601% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 1 structures by 0.37 A, kept. Peak 2017 (0.84, 5.11, 54.49 ppm): 12 chemical-shift based assignments, quality = 0.812, support = 6.39, residual support = 39.9: QG2 VAL 84 - HA MET 46 2.77 +/- 0.81 75.916% * 50.6239% (0.82 6.80 41.09) = 87.695% kept QG1 VAL 84 - HA MET 46 4.10 +/- 0.75 11.410% * 23.6817% (0.91 2.86 41.09) = 6.166% kept QG2 THR 10 - HA MET 46 4.86 +/- 0.97 10.935% * 24.5769% (0.65 4.13 21.39) = 6.132% kept QG2 VAL 39 - HA MET 46 6.35 +/- 0.85 1.042% * 0.1656% (0.91 0.02 0.02) = 0.004% QG2 ILE 9 - HA MET 46 8.27 +/- 0.95 0.390% * 0.1660% (0.91 0.02 0.02) = 0.001% QG2 ILE 79 - HA MET 46 8.17 +/- 0.37 0.166% * 0.1440% (0.79 0.02 0.02) = 0.001% QD1 ILE 9 - HA MET 46 10.30 +/- 1.00 0.082% * 0.1627% (0.89 0.02 0.02) = 0.000% QD2 LEU 37 - HA MET 46 11.93 +/- 1.05 0.028% * 0.1205% (0.66 0.02 0.02) = 0.000% QD1 LEU 68 - HA MET 46 13.41 +/- 0.66 0.009% * 0.1329% (0.73 0.02 0.02) = 0.000% QD1 LEU 50 - HA MET 46 13.28 +/- 0.39 0.008% * 0.0682% (0.37 0.02 0.02) = 0.000% HG LEU 71 - HA MET 46 15.68 +/- 1.18 0.004% * 0.1205% (0.66 0.02 0.02) = 0.000% QD1 LEU 7 - HA MET 46 12.67 +/- 0.77 0.012% * 0.0370% (0.20 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2018 (7.24, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 7.0, residual support = 119.8: HN MET 46 - HG3 MET 46 3.57 +/- 0.67 99.317% * 99.6241% (0.62 7.00 119.85) = 100.000% kept QD PHE 16 - HB2 GLU- 19 9.41 +/- 0.71 0.584% * 0.0491% (0.11 0.02 0.02) = 0.000% QD PHE 16 - HG3 MET 46 13.02 +/- 0.83 0.091% * 0.0506% (0.11 0.02 0.02) = 0.000% HN MET 46 - HB2 GLU- 19 18.42 +/- 1.06 0.008% * 0.2762% (0.60 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.04 A, kept. Peak 2019 (9.05, 2.01, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 6.61, residual support = 74.5: HN ARG+ 47 - HG3 MET 46 3.73 +/- 0.36 99.988% * 99.7075% (0.54 6.61 74.53) = 100.000% kept HN ARG+ 47 - HB2 GLU- 19 17.53 +/- 1.10 0.012% * 0.2925% (0.53 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.03 A, kept. Peak 2020 (4.64, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 6.47, residual support = 207.1: O HA ARG+ 47 - HB2 ARG+ 47 2.64 +/- 0.26 99.775% * 99.4478% (0.60 10.0 6.47 207.09) = 100.000% kept HA LEU 61 - HB2 ARG+ 47 8.60 +/- 1.54 0.196% * 0.0632% (0.38 1.0 0.02 3.88) = 0.000% HA PRO 17 - HB2 ARG+ 47 13.56 +/- 1.87 0.012% * 0.1484% (0.90 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HB2 ARG+ 47 15.21 +/- 2.08 0.006% * 0.1537% (0.93 1.0 0.02 0.02) = 0.000% HA THR 42 - HB2 ARG+ 47 12.98 +/- 0.66 0.008% * 0.0932% (0.57 1.0 0.02 0.02) = 0.000% HA SER 67 - HB2 ARG+ 47 16.86 +/- 1.69 0.002% * 0.0632% (0.38 1.0 0.02 0.02) = 0.000% HA TRP 117 - HB2 ARG+ 47 63.13 +/-13.61 0.000% * 0.0304% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2021 (1.64, 1.50, 33.13 ppm): 13 chemical-shift based assignments, quality = 0.924, support = 4.38, residual support = 207.1: O HB2 ARG+ 47 - HB3 ARG+ 47 1.75 +/- 0.00 99.977% * 99.1951% (0.92 10.0 4.38 207.09) = 100.000% kept QD LYS+ 92 - HB3 ARG+ 47 12.80 +/- 3.29 0.021% * 0.0992% (0.92 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ARG+ 47 13.69 +/- 2.04 0.001% * 0.0687% (0.64 1.0 0.02 0.02) = 0.000% HB2 LEU 7 - HB3 ARG+ 47 13.56 +/- 0.71 0.000% * 0.0687% (0.64 1.0 0.02 0.02) = 0.000% HB VAL 73 - HB3 ARG+ 47 14.70 +/- 0.72 0.000% * 0.0647% (0.60 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 ARG+ 47 12.82 +/- 0.89 0.001% * 0.0189% (0.18 1.0 0.02 0.02) = 0.000% HG LEU 7 - HB3 ARG+ 47 15.07 +/- 1.11 0.000% * 0.0487% (0.45 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 ARG+ 47 16.92 +/- 1.09 0.000% * 0.0836% (0.78 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 ARG+ 47 17.24 +/- 0.91 0.000% * 0.0898% (0.84 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 ARG+ 47 20.42 +/- 5.00 0.000% * 0.0309% (0.29 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 ARG+ 47 58.76 +/-12.79 0.000% * 0.0411% (0.38 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 ARG+ 47 65.04 +/-14.16 0.000% * 0.0981% (0.91 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 ARG+ 47 61.86 +/-13.20 0.000% * 0.0924% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2022 (3.00, 1.35, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.565, support = 6.66, residual support = 207.1: O T HD3 ARG+ 47 - HG3 ARG+ 47 2.91 +/- 0.16 98.395% * 97.5451% (0.57 10.0 10.00 6.66 207.09) = 99.999% kept T HD3 ARG+ 47 - HG LEU 28 10.85 +/- 1.53 0.052% * 0.7947% (0.46 1.0 10.00 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 ARG+ 47 11.76 +/- 4.36 1.001% * 0.0204% (0.12 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HG LEU 28 7.65 +/- 0.98 0.427% * 0.0409% (0.24 1.0 1.00 0.02 7.62) = 0.000% T HB2 ASP- 52 - HG3 ARG+ 47 14.87 +/- 1.07 0.006% * 0.8257% (0.48 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HG3 ARG+ 47 9.83 +/- 1.13 0.081% * 0.0502% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HE2 LYS+ 58 - HG3 ARG+ 47 14.51 +/- 1.19 0.008% * 0.4239% (0.25 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HG LEU 28 14.87 +/- 1.86 0.008% * 0.0673% (0.39 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HG LEU 28 13.79 +/- 2.05 0.013% * 0.0345% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HG LEU 28 17.30 +/- 4.26 0.008% * 0.0166% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HG LEU 28 24.98 +/- 5.83 0.001% * 0.0811% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 ARG+ 47 25.80 +/- 4.12 0.000% * 0.0995% (0.58 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2023 (3.08, 1.35, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.565, support = 4.64, residual support = 207.1: O T HD2 ARG+ 47 - HG3 ARG+ 47 2.75 +/- 0.18 99.653% * 98.6241% (0.57 10.0 10.00 4.64 207.09) = 99.999% kept T HD2 ARG+ 47 - HG LEU 28 11.72 +/- 1.55 0.025% * 0.8035% (0.46 1.0 10.00 0.02 0.02) = 0.000% HB2 PHE 91 - HG3 ARG+ 47 12.05 +/- 4.19 0.197% * 0.1006% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB2 ASN 12 - HG3 ARG+ 47 9.50 +/- 1.45 0.103% * 0.1040% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HG LEU 28 17.34 +/- 4.55 0.009% * 0.0820% (0.47 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG LEU 28 13.23 +/- 0.94 0.009% * 0.0583% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 ASN 12 - HG LEU 28 16.72 +/- 1.41 0.002% * 0.0848% (0.49 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG3 ARG+ 47 19.31 +/- 0.81 0.001% * 0.0716% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HG3 ARG+ 47 40.04 +/- 8.06 0.000% * 0.0391% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HG LEU 28 39.25 +/- 7.16 0.000% * 0.0319% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2024 (4.64, 1.35, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.494, support = 6.91, residual support = 202.7: O T HA ARG+ 47 - HG3 ARG+ 47 3.48 +/- 0.37 62.663% * 92.7492% (0.50 10.0 10.00 7.05 207.09) = 97.591% kept HA LEU 61 - HG LEU 28 4.71 +/- 2.23 34.731% * 4.1154% (0.30 1.0 1.00 1.50 27.00) = 2.400% kept T HA ARG+ 47 - HG LEU 28 8.41 +/- 1.41 0.508% * 0.7557% (0.41 1.0 10.00 0.02 0.02) = 0.006% HA SER 67 - HG LEU 28 7.17 +/- 1.21 1.265% * 0.0549% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA LEU 61 - HG3 ARG+ 47 7.99 +/- 1.48 0.762% * 0.0673% (0.36 1.0 1.00 0.02 3.88) = 0.001% T HA ASP- 15 - HG3 ARG+ 47 15.66 +/- 1.99 0.012% * 1.0504% (0.57 1.0 10.00 0.02 0.02) = 0.000% HA PRO 17 - HG3 ARG+ 47 13.78 +/- 1.37 0.018% * 0.1108% (0.60 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 15 - HG LEU 28 21.78 +/- 1.93 0.001% * 0.8558% (0.46 1.0 10.00 0.02 0.02) = 0.000% HA THR 42 - HG LEU 28 14.32 +/- 1.27 0.016% * 0.0372% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA THR 42 - HG3 ARG+ 47 14.37 +/- 0.67 0.013% * 0.0457% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HG LEU 28 16.93 +/- 1.56 0.005% * 0.0903% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - HG3 ARG+ 47 16.54 +/- 1.31 0.005% * 0.0673% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2025 (4.64, 3.00, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 6.84, residual support = 207.1: T HA ARG+ 47 - HD3 ARG+ 47 3.99 +/- 0.52 97.221% * 98.5742% (0.71 10.00 6.84 207.09) = 99.997% kept HA LEU 61 - HD3 ARG+ 47 8.33 +/- 1.20 2.574% * 0.0716% (0.52 1.00 0.02 3.88) = 0.002% T HA ASP- 15 - HD3 ARG+ 47 16.67 +/- 2.86 0.056% * 1.1164% (0.81 10.00 0.02 0.02) = 0.001% HA PRO 17 - HD3 ARG+ 47 15.08 +/- 1.96 0.074% * 0.1178% (0.85 1.00 0.02 0.02) = 0.000% HA THR 42 - HD3 ARG+ 47 14.64 +/- 1.14 0.049% * 0.0485% (0.35 1.00 0.02 0.02) = 0.000% HA SER 67 - HD3 ARG+ 47 17.12 +/- 1.43 0.025% * 0.0716% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.04 A, kept. Peak 2026 (4.78, 3.00, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 1.22, residual support = 3.61: HA GLN 49 - HD3 ARG+ 47 6.62 +/- 1.36 100.000% *100.0000% (0.19 1.22 3.61) = 100.000% kept Distance limit 4.66 A violated in 14 structures by 1.98 A, kept. Not enough quality. Peak unassigned. Peak 2027 (4.64, 3.07, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 5.74, residual support = 207.1: T HA ARG+ 47 - HD2 ARG+ 47 4.18 +/- 0.15 98.490% * 98.5742% (0.71 10.00 5.74 207.09) = 99.998% kept HA LEU 61 - HD2 ARG+ 47 9.19 +/- 1.23 1.298% * 0.0716% (0.52 1.00 0.02 3.88) = 0.001% T HA ASP- 15 - HD2 ARG+ 47 16.06 +/- 2.45 0.063% * 1.1164% (0.81 10.00 0.02 0.02) = 0.001% HA PRO 17 - HD2 ARG+ 47 14.94 +/- 1.66 0.067% * 0.1178% (0.85 1.00 0.02 0.02) = 0.000% HA THR 42 - HD2 ARG+ 47 14.47 +/- 0.91 0.065% * 0.0485% (0.35 1.00 0.02 0.02) = 0.000% HA SER 67 - HD2 ARG+ 47 18.06 +/- 1.45 0.018% * 0.0716% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.01 A, kept. Peak 2028 (4.78, 3.07, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 3.61: T HA GLN 49 - HD2 ARG+ 47 7.26 +/- 1.04 100.000% *100.0000% (0.19 10.00 0.02 3.61) = 100.000% kept Distance limit 4.34 A violated in 19 structures by 2.92 A, eliminated. Peak unassigned. Peak 2029 (1.58, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 6.61, residual support = 207.1: O T HG2 ARG+ 47 - HD3 ARG+ 47 2.43 +/- 0.21 95.878% * 98.5094% (0.85 10.0 10.00 6.61 207.09) = 99.997% kept HB3 GLN 49 - HD3 ARG+ 47 6.48 +/- 1.61 4.059% * 0.0597% (0.52 1.0 1.00 0.02 3.61) = 0.003% HB2 LEU 57 - HD3 ARG+ 47 10.03 +/- 1.71 0.041% * 0.0951% (0.83 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HD3 ARG+ 47 12.57 +/- 1.06 0.007% * 0.0983% (0.85 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 ARG+ 47 13.89 +/- 2.17 0.007% * 0.0558% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 ARG+ 47 12.72 +/- 1.58 0.006% * 0.0435% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HD3 ARG+ 47 18.34 +/- 1.07 0.001% * 0.0909% (0.79 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HD3 ARG+ 47 52.57 +/-11.80 0.000% * 0.9764% (0.85 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 69 - HD3 ARG+ 47 19.10 +/- 1.44 0.000% * 0.0405% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HD3 ARG+ 47 20.06 +/- 1.05 0.000% * 0.0304% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2030 (1.35, 3.00, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.854, support = 6.65, residual support = 206.9: O HG3 ARG+ 47 - HD3 ARG+ 47 2.91 +/- 0.16 97.003% * 96.0109% (0.85 10.0 6.66 207.09) = 99.895% kept QG2 THR 10 - HD3 ARG+ 47 8.24 +/- 1.64 2.841% * 3.4300% (0.23 1.0 2.63 6.61) = 0.105% HB3 LEU 28 - HD3 ARG+ 47 12.46 +/- 1.81 0.048% * 0.0802% (0.71 1.0 0.02 0.02) = 0.000% HG LEU 28 - HD3 ARG+ 47 10.85 +/- 1.53 0.051% * 0.0467% (0.42 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 ARG+ 47 12.72 +/- 1.58 0.019% * 0.0644% (0.57 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HD3 ARG+ 47 12.39 +/- 1.10 0.020% * 0.0430% (0.38 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HD3 ARG+ 47 14.41 +/- 1.37 0.008% * 0.0886% (0.79 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD3 ARG+ 47 17.44 +/- 1.67 0.003% * 0.0802% (0.71 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD3 ARG+ 47 14.45 +/- 1.35 0.008% * 0.0168% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HD3 ARG+ 47 39.21 +/- 8.84 0.000% * 0.0960% (0.85 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HD3 ARG+ 47 64.33 +/-13.93 0.000% * 0.0430% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2031 (0.68, 3.00, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.439, support = 3.32, residual support = 45.2: QG1 VAL 82 - HD3 ARG+ 47 4.32 +/- 0.52 67.349% * 26.9001% (0.52 1.00 2.58 44.13) = 77.728% kept T QD1 ILE 48 - HD3 ARG+ 47 6.41 +/- 0.82 7.405% * 60.1651% (0.15 10.00 6.45 56.11) = 19.115% kept QG2 THR 10 - HD3 ARG+ 47 8.24 +/- 1.64 5.753% * 12.5588% (0.24 1.00 2.63 6.61) = 3.100% kept QD1 LEU 57 - HD3 ARG+ 47 6.44 +/- 1.69 18.024% * 0.0680% (0.17 1.00 0.02 0.02) = 0.053% QD1 ILE 79 - HD3 ARG+ 47 9.09 +/- 1.05 0.840% * 0.0680% (0.17 1.00 0.02 0.02) = 0.002% QD1 LEU 31 - HD3 ARG+ 47 10.09 +/- 1.07 0.492% * 0.0955% (0.24 1.00 0.02 0.02) = 0.002% QG2 VAL 73 - HD3 ARG+ 47 12.23 +/- 1.30 0.132% * 0.0765% (0.19 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HD3 ARG+ 47 20.75 +/- 1.22 0.005% * 0.0680% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.07 A, kept. Peak 2032 (0.83, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.616, support = 3.33, residual support = 26.3: QG2 VAL 84 - HD3 ARG+ 47 4.28 +/- 1.62 45.956% * 46.4952% (0.62 4.06 36.16) = 68.456% kept QD2 LEU 61 - HD3 ARG+ 47 5.54 +/- 2.87 43.913% * 18.7355% (0.62 1.64 3.88) = 26.358% kept QG2 THR 10 - HD3 ARG+ 47 8.24 +/- 1.64 4.991% * 27.4527% (0.57 2.63 6.61) = 4.390% kept QG1 VAL 84 - HD3 ARG+ 47 5.75 +/- 1.18 3.875% * 6.3413% (0.35 0.98 36.16) = 0.787% kept QG2 ILE 79 - HD3 ARG+ 47 8.45 +/- 0.99 1.030% * 0.2411% (0.65 0.02 0.02) = 0.008% QG2 VAL 39 - HD3 ARG+ 47 11.25 +/- 1.35 0.080% * 0.1536% (0.42 0.02 0.02) = 0.000% QG2 ILE 9 - HD3 ARG+ 47 11.47 +/- 1.54 0.085% * 0.1414% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HD3 ARG+ 47 14.11 +/- 1.66 0.017% * 0.2829% (0.77 0.02 0.02) = 0.000% QD1 ILE 9 - HD3 ARG+ 47 12.56 +/- 1.37 0.037% * 0.1076% (0.29 0.02 0.02) = 0.000% QD1 LEU 68 - HD3 ARG+ 47 14.01 +/- 0.95 0.017% * 0.0487% (0.13 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 2033 (1.58, 3.07, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 4.6, residual support = 207.1: O T HG2 ARG+ 47 - HD2 ARG+ 47 2.85 +/- 0.25 98.158% * 98.5689% (0.85 10.0 10.00 4.60 207.09) = 99.999% kept HB3 GLN 49 - HD2 ARG+ 47 6.75 +/- 1.22 1.733% * 0.0598% (0.52 1.0 1.00 0.02 3.61) = 0.001% HB2 LEU 57 - HD2 ARG+ 47 10.62 +/- 1.40 0.068% * 0.0951% (0.83 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HD2 ARG+ 47 13.26 +/- 0.83 0.012% * 0.0984% (0.85 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 34 - HD2 ARG+ 47 18.71 +/- 1.09 0.001% * 0.9099% (0.79 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 ARG+ 47 14.81 +/- 2.09 0.012% * 0.0558% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD2 ARG+ 47 13.43 +/- 1.28 0.013% * 0.0435% (0.38 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HD2 ARG+ 47 19.96 +/- 1.29 0.001% * 0.0405% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HD2 ARG+ 47 20.04 +/- 0.91 0.001% * 0.0304% (0.26 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HD2 ARG+ 47 52.49 +/-11.98 0.000% * 0.0977% (0.85 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2034 (1.35, 3.07, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.855, support = 4.64, residual support = 207.1: O HG3 ARG+ 47 - HD2 ARG+ 47 2.75 +/- 0.18 99.436% * 96.4130% (0.85 10.0 4.64 207.09) = 99.985% kept QG2 THR 10 - HD2 ARG+ 47 8.03 +/- 1.33 0.489% * 3.0256% (0.23 1.0 2.31 6.61) = 0.015% HG LEU 28 - HD2 ARG+ 47 11.72 +/- 1.55 0.025% * 0.0469% (0.42 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HD2 ARG+ 47 13.32 +/- 1.74 0.014% * 0.0805% (0.71 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HD2 ARG+ 47 12.56 +/- 0.99 0.016% * 0.0432% (0.38 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD2 ARG+ 47 13.43 +/- 1.28 0.010% * 0.0646% (0.57 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HD2 ARG+ 47 14.96 +/- 1.16 0.005% * 0.0890% (0.79 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD2 ARG+ 47 17.77 +/- 1.42 0.002% * 0.0805% (0.71 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD2 ARG+ 47 15.18 +/- 0.88 0.004% * 0.0169% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HD2 ARG+ 47 39.24 +/- 8.80 0.000% * 0.0964% (0.85 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HD2 ARG+ 47 64.17 +/-14.33 0.000% * 0.0432% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2035 (0.83, 3.07, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.617, support = 3.52, residual support = 30.9: QG2 VAL 84 - HD2 ARG+ 47 3.75 +/- 1.39 64.451% * 46.5615% (0.62 3.90 36.16) = 82.504% kept QD2 LEU 61 - HD2 ARG+ 47 6.19 +/- 2.76 26.295% * 20.7500% (0.62 1.74 3.88) = 15.001% kept QG2 THR 10 - HD2 ARG+ 47 8.03 +/- 1.33 1.839% * 25.1453% (0.57 2.31 6.61) = 1.271% kept QG1 VAL 84 - HD2 ARG+ 47 5.34 +/- 0.77 6.802% * 6.5261% (0.35 0.97 36.16) = 1.221% kept QG2 ILE 79 - HD2 ARG+ 47 8.90 +/- 0.80 0.400% * 0.2514% (0.65 0.02 0.02) = 0.003% QG2 VAL 39 - HD2 ARG+ 47 10.93 +/- 1.21 0.089% * 0.1601% (0.42 0.02 0.02) = 0.000% QG2 ILE 9 - HD2 ARG+ 47 11.51 +/- 1.32 0.062% * 0.1475% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HD2 ARG+ 47 15.12 +/- 1.58 0.017% * 0.2950% (0.77 0.02 0.02) = 0.000% QD1 ILE 9 - HD2 ARG+ 47 12.82 +/- 1.18 0.032% * 0.1122% (0.29 0.02 0.02) = 0.000% QD1 LEU 68 - HD2 ARG+ 47 14.67 +/- 0.88 0.014% * 0.0508% (0.13 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 2036 (0.68, 3.07, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.505, support = 2.57, residual support = 43.5: QG1 VAL 82 - HD2 ARG+ 47 3.70 +/- 0.71 85.712% * 46.6587% (0.52 2.51 44.13) = 95.739% kept QG2 THR 10 - HD2 ARG+ 47 8.03 +/- 1.33 4.789% * 19.7016% (0.24 2.31 6.61) = 2.259% kept QD1 ILE 48 - HD2 ARG+ 47 6.81 +/- 0.67 2.511% * 32.9683% (0.15 6.14 56.11) = 1.982% kept QD1 LEU 57 - HD2 ARG+ 47 6.97 +/- 1.59 6.361% * 0.1214% (0.17 0.02 0.02) = 0.018% QD1 LEU 31 - HD2 ARG+ 47 10.64 +/- 1.07 0.238% * 0.1706% (0.24 0.02 0.02) = 0.001% QD1 ILE 79 - HD2 ARG+ 47 9.66 +/- 0.86 0.326% * 0.1214% (0.17 0.02 0.02) = 0.001% QG2 VAL 73 - HD2 ARG+ 47 12.91 +/- 1.15 0.061% * 0.1366% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HD2 ARG+ 47 21.34 +/- 1.06 0.003% * 0.1214% (0.17 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.05 A, kept. Peak 2037 (0.82, 1.35, 27.31 ppm): 22 chemical-shift based assignments, quality = 0.158, support = 5.91, residual support = 202.9: O T QD2 LEU 28 - HG LEU 28 2.11 +/- 0.01 85.688% * 46.6415% (0.14 10.0 10.00 6.10 216.38) = 93.346% kept QD2 LEU 61 - HG3 ARG+ 47 5.39 +/- 2.36 8.390% * 23.2697% (0.57 1.0 1.00 2.39 3.88) = 4.560% kept QG2 VAL 84 - HG3 ARG+ 47 4.56 +/- 0.87 3.699% * 24.1188% (0.27 1.0 1.00 5.23 36.16) = 2.084% kept T QG2 THR 10 - HG3 ARG+ 47 7.39 +/- 1.27 0.102% * 1.3233% (0.38 1.0 10.00 0.02 6.61) = 0.003% QD2 LEU 61 - HG LEU 28 5.83 +/- 1.28 0.650% * 0.1587% (0.46 1.0 1.00 0.02 27.00) = 0.002% HG LEU 71 - HG LEU 28 5.35 +/- 1.15 0.921% * 0.1085% (0.31 1.0 1.00 0.02 2.73) = 0.002% T QD2 LEU 28 - HG3 ARG+ 47 8.34 +/- 1.74 0.039% * 0.5725% (0.17 1.0 10.00 0.02 0.02) = 0.001% QG2 ILE 79 - HG LEU 28 6.63 +/- 1.41 0.177% * 0.0817% (0.24 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HG LEU 28 10.82 +/- 1.80 0.010% * 1.0781% (0.31 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG3 ARG+ 47 6.37 +/- 0.94 0.188% * 0.0407% (0.12 1.0 1.00 0.02 36.16) = 0.000% T QD2 LEU 7 - HG LEU 28 9.74 +/- 1.51 0.017% * 0.3735% (0.11 1.0 10.00 0.02 0.02) = 0.000% QG2 ILE 79 - HG3 ARG+ 47 7.40 +/- 0.76 0.055% * 0.1002% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HG3 ARG+ 47 13.61 +/- 1.37 0.001% * 1.3320% (0.39 1.0 10.00 0.02 0.02) = 0.000% T QD2 LEU 7 - HG3 ARG+ 47 12.40 +/- 1.14 0.002% * 0.4584% (0.13 1.0 10.00 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 28 9.98 +/- 1.18 0.009% * 0.0752% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HG LEU 28 10.54 +/- 1.96 0.017% * 0.0373% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HG3 ARG+ 47 10.42 +/- 1.45 0.010% * 0.0458% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG3 ARG+ 47 10.63 +/- 0.85 0.006% * 0.0513% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 28 10.42 +/- 1.19 0.007% * 0.0259% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 28 11.10 +/- 1.40 0.005% * 0.0332% (0.10 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HG3 ARG+ 47 11.55 +/- 1.18 0.004% * 0.0318% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 28 13.13 +/- 0.98 0.002% * 0.0418% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2038 (1.37, 1.58, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.268, support = 4.96, residual support = 207.1: O T HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 99.877% * 90.0826% (0.27 10.0 10.00 4.96 207.09) = 99.991% kept QG2 THR 10 - HG2 ARG+ 47 7.46 +/- 1.24 0.112% * 7.2502% (0.14 1.0 1.00 3.08 6.61) = 0.009% T HG LEU 28 - HG2 ARG+ 47 9.45 +/- 1.42 0.006% * 2.0048% (0.60 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 47 11.95 +/- 1.56 0.001% * 0.1560% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 ARG+ 47 12.98 +/- 1.18 0.001% * 0.1380% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 11.02 +/- 1.43 0.003% * 0.0352% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 15.91 +/- 1.12 0.000% * 0.0352% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 ARG+ 47 18.34 +/- 1.33 0.000% * 0.0620% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 39.11 +/- 8.39 0.000% * 0.0901% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HG2 ARG+ 47 61.76 +/-13.27 0.000% * 0.1459% (0.43 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2039 (1.58, 1.35, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.597, support = 4.96, residual support = 207.1: O T HG2 ARG+ 47 - HG3 ARG+ 47 1.75 +/- 0.00 99.351% * 97.2385% (0.60 10.0 10.00 4.96 207.09) = 100.000% kept HB3 GLN 49 - HG3 ARG+ 47 5.06 +/- 1.37 0.524% * 0.0590% (0.36 1.0 1.00 0.02 3.61) = 0.000% T HG2 ARG+ 47 - HG LEU 28 9.45 +/- 1.42 0.006% * 0.7922% (0.49 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG LEU 28 6.61 +/- 1.36 0.100% * 0.0449% (0.28 1.0 1.00 0.02 6.87) = 0.000% T QD LYS+ 58 - HG3 ARG+ 47 11.83 +/- 0.78 0.001% * 0.9702% (0.60 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 57 - HG3 ARG+ 47 9.56 +/- 1.37 0.006% * 0.0938% (0.58 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HG LEU 28 11.49 +/- 2.11 0.002% * 0.0790% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HG LEU 28 10.94 +/- 1.81 0.003% * 0.0481% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG LEU 28 12.23 +/- 1.03 0.001% * 0.0731% (0.45 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 ARG+ 47 13.62 +/- 2.10 0.001% * 0.0551% (0.34 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HG LEU 28 11.38 +/- 1.27 0.002% * 0.0326% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 47 11.74 +/- 1.28 0.001% * 0.0429% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HG LEU 28 13.60 +/- 1.78 0.001% * 0.0765% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 28 12.04 +/- 1.58 0.001% * 0.0350% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 ARG+ 47 17.60 +/- 1.06 0.000% * 0.0898% (0.55 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 ARG+ 47 18.47 +/- 1.09 0.000% * 0.0400% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HG LEU 28 17.30 +/- 0.98 0.000% * 0.0245% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HG3 ARG+ 47 19.39 +/- 0.54 0.000% * 0.0300% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 47 52.83 +/-11.89 0.000% * 0.0964% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 28 53.14 +/- 9.96 0.000% * 0.0785% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2040 (0.83, 1.58, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.43, support = 3.5, residual support = 22.0: QG2 VAL 84 - HG2 ARG+ 47 4.24 +/- 1.12 37.538% * 44.5979% (0.43 4.48 36.16) = 55.761% kept QD2 LEU 61 - HG2 ARG+ 47 4.83 +/- 2.60 53.983% * 21.9558% (0.43 2.20 3.88) = 39.478% kept QG2 THR 10 - HG2 ARG+ 47 7.46 +/- 1.24 4.664% * 28.0368% (0.40 3.08 6.61) = 4.355% kept QG1 VAL 84 - HG2 ARG+ 47 5.95 +/- 1.01 2.624% * 4.5610% (0.25 0.81 36.16) = 0.399% QG2 ILE 79 - HG2 ARG+ 47 7.16 +/- 0.93 0.928% * 0.2097% (0.46 0.02 0.02) = 0.006% QG2 ILE 9 - HG2 ARG+ 47 10.31 +/- 1.30 0.099% * 0.1230% (0.27 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 ARG+ 47 10.45 +/- 0.82 0.077% * 0.1336% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 47 12.85 +/- 1.13 0.020% * 0.2461% (0.54 0.02 0.02) = 0.000% QD1 ILE 9 - HG2 ARG+ 47 11.35 +/- 1.04 0.047% * 0.0936% (0.20 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 ARG+ 47 12.72 +/- 0.66 0.020% * 0.0423% (0.09 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.14 A, kept. Peak 2041 (0.83, 1.50, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.832, support = 3.91, residual support = 33.9: QG2 VAL 84 - HB3 ARG+ 47 3.50 +/- 0.79 71.569% * 47.7625% (0.86 1.00 4.09 36.16) = 90.489% kept QG2 THR 10 - HB3 ARG+ 47 6.16 +/- 1.04 5.642% * 26.4945% (0.63 1.00 3.08 6.61) = 3.957% kept QD2 LEU 61 - HB3 ARG+ 47 6.02 +/- 2.21 11.037% * 11.3535% (0.45 1.00 1.85 3.88) = 3.317% kept QG1 VAL 84 - HB3 ARG+ 47 5.46 +/- 1.01 9.801% * 8.2553% (0.60 1.00 1.01 36.16) = 2.142% kept T QG2 ILE 79 - HB3 ARG+ 47 7.38 +/- 0.64 1.078% * 2.3907% (0.88 10.00 0.02 0.02) = 0.068% T QG2 ILE 9 - HB3 ARG+ 47 9.60 +/- 1.48 0.436% * 1.7360% (0.64 10.00 0.02 0.02) = 0.020% T QD1 ILE 9 - HB3 ARG+ 47 11.04 +/- 1.28 0.140% * 1.4308% (0.53 10.00 0.02 0.02) = 0.005% QG2 VAL 39 - HB3 ARG+ 47 9.39 +/- 0.80 0.234% * 0.1835% (0.68 1.00 0.02 0.02) = 0.001% HG LEU 71 - HB3 ARG+ 47 14.32 +/- 1.26 0.020% * 0.2522% (0.93 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB3 ARG+ 47 13.33 +/- 0.75 0.028% * 0.0780% (0.29 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 ARG+ 47 14.86 +/- 1.10 0.014% * 0.0630% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.04 A, kept. Peak 2042 (0.69, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.77, support = 4.79, residual support = 43.5: QG1 VAL 82 - HB3 ARG+ 47 2.64 +/- 1.20 91.805% * 80.1404% (0.78 1.00 4.82 44.13) = 98.328% kept QG2 THR 10 - HB3 ARG+ 47 6.16 +/- 1.04 6.978% * 17.9012% (0.27 1.00 3.08 6.61) = 1.669% kept QD1 LEU 57 - HB3 ARG+ 47 7.16 +/- 1.61 1.000% * 0.1495% (0.35 1.00 0.02 0.02) = 0.002% QD1 ILE 79 - HB3 ARG+ 47 8.44 +/- 0.60 0.182% * 0.1495% (0.35 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 ARG+ 47 11.71 +/- 0.74 0.034% * 0.1638% (0.38 1.00 0.02 0.02) = 0.000% T QG2 VAL 4 - HB3 ARG+ 47 19.91 +/- 0.56 0.001% * 1.4955% (0.35 10.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.02 A, kept. Peak 2043 (0.84, 1.64, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.907, support = 3.97, residual support = 34.6: QG2 VAL 84 - HB2 ARG+ 47 3.21 +/- 1.31 72.298% * 54.8621% (0.93 1.00 4.09 36.16) = 94.192% kept QD2 LEU 61 - HB2 ARG+ 47 5.85 +/- 2.68 18.237% * 6.2240% (0.26 1.00 1.67 3.88) = 2.695% kept QG2 THR 10 - HB2 ARG+ 47 6.63 +/- 1.25 3.778% * 24.1683% (0.65 1.00 2.59 6.61) = 2.168% kept QG1 VAL 84 - HB2 ARG+ 47 5.18 +/- 1.01 3.276% * 11.9395% (0.81 1.00 1.03 36.16) = 0.929% kept QG2 ILE 79 - HB2 ARG+ 47 7.69 +/- 0.75 1.411% * 0.2674% (0.93 1.00 0.02 0.02) = 0.009% QG2 ILE 9 - HB2 ARG+ 47 9.94 +/- 1.66 0.630% * 0.2403% (0.84 1.00 0.02 0.02) = 0.004% T QD1 LEU 68 - HB2 ARG+ 47 13.46 +/- 0.89 0.024% * 1.4099% (0.49 10.00 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 ARG+ 47 11.39 +/- 1.45 0.130% * 0.2146% (0.75 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 ARG+ 47 9.70 +/- 1.00 0.100% * 0.2474% (0.86 1.00 0.02 0.02) = 0.001% HG LEU 71 - HB2 ARG+ 47 14.19 +/- 1.72 0.029% * 0.2535% (0.88 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 ARG+ 47 11.24 +/- 0.70 0.079% * 0.0530% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 ARG+ 47 15.06 +/- 1.10 0.009% * 0.1201% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 1 structures by 0.10 A, kept. Peak 2044 (0.68, 1.64, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.343, support = 3.3, residual support = 44.2: QG1 VAL 82 - HB2 ARG+ 47 3.00 +/- 1.37 87.691% * 31.1284% (0.35 3.07 44.13) = 86.454% kept QD1 ILE 48 - HB2 ARG+ 47 5.43 +/- 0.56 6.627% * 49.9948% (0.32 5.42 56.11) = 10.494% kept QG2 THR 10 - HB2 ARG+ 47 6.63 +/- 1.25 5.170% * 18.6135% (0.25 2.59 6.61) = 3.048% kept QD1 LEU 31 - HB2 ARG+ 47 9.38 +/- 1.15 0.511% * 0.2633% (0.45 0.02 0.02) = 0.004% Distance limit 3.53 A violated in 0 structures by 0.10 A, kept. Peak 2045 (1.50, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 4.38, residual support = 207.1: O T HB3 ARG+ 47 - HB2 ARG+ 47 1.75 +/- 0.00 99.980% * 99.5798% (0.93 10.0 10.00 4.38 207.09) = 100.000% kept QD LYS+ 32 - HB2 ARG+ 47 8.00 +/- 1.23 0.018% * 0.0565% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HB2 ARG+ 47 12.80 +/- 1.05 0.001% * 0.0963% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ARG+ 47 13.08 +/- 1.10 0.001% * 0.0885% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 9 - HB2 ARG+ 47 14.36 +/- 1.81 0.000% * 0.0963% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB2 ARG+ 47 21.47 +/- 1.19 0.000% * 0.0486% (0.45 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 ARG+ 47 20.19 +/- 1.03 0.000% * 0.0340% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 2046 (2.99, 1.64, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.924, support = 5.04, residual support = 207.1: O HD3 ARG+ 47 - HB2 ARG+ 47 3.17 +/- 0.45 98.486% * 99.6864% (0.92 10.0 5.04 207.09) = 99.999% kept HB3 PHE 91 - HB2 ARG+ 47 10.74 +/- 4.17 1.210% * 0.0413% (0.38 1.0 0.02 0.02) = 0.001% HE2 LYS+ 32 - HB2 ARG+ 47 8.97 +/- 0.91 0.284% * 0.0769% (0.71 1.0 0.02 0.02) = 0.000% HB2 ASP- 52 - HB2 ARG+ 47 16.20 +/- 0.82 0.008% * 0.0986% (0.91 1.0 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB2 ARG+ 47 15.97 +/- 1.55 0.010% * 0.0199% (0.18 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HB2 ARG+ 47 24.83 +/- 4.66 0.001% * 0.0769% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 2047 (3.03, 1.64, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.695, support = 0.0199, residual support = 0.0199: HE2 LYS+ 58 - HB2 ARG+ 47 15.97 +/- 1.55 89.219% * 60.1388% (0.71 0.02 0.02) = 96.830% kept HB2 TYR 100 - HB2 ARG+ 47 24.83 +/- 4.66 9.894% * 15.5731% (0.18 0.02 0.02) = 2.781% kept HB2 TYR 107 - HB2 ARG+ 47 39.20 +/- 7.63 0.887% * 24.2881% (0.29 0.02 0.02) = 0.389% Distance limit 4.10 A violated in 20 structures by 11.58 A, eliminated. Peak unassigned. Peak 2048 (2.99, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.809, support = 6.67, residual support = 207.1: O HD3 ARG+ 47 - HB3 ARG+ 47 3.46 +/- 0.67 97.943% * 99.6440% (0.81 10.0 6.67 207.09) = 99.998% kept HB3 PHE 91 - HB3 ARG+ 47 11.12 +/- 3.56 1.467% * 0.0743% (0.60 1.0 0.02 0.02) = 0.001% HE2 LYS+ 32 - HB3 ARG+ 47 8.99 +/- 0.88 0.572% * 0.1087% (0.88 1.0 0.02 0.02) = 0.001% HB2 ASP- 52 - HB3 ARG+ 47 15.83 +/- 0.76 0.017% * 0.1126% (0.91 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HB3 ARG+ 47 25.02 +/- 4.45 0.002% * 0.0604% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2049 (3.07, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 5.63, residual support = 207.1: O HD2 ARG+ 47 - HB3 ARG+ 47 2.94 +/- 0.42 99.084% * 99.6613% (0.93 10.0 5.63 207.09) = 99.999% kept HB2 PHE 91 - HB3 ARG+ 47 11.39 +/- 3.51 0.560% * 0.0990% (0.92 1.0 0.02 0.02) = 0.001% HB2 ASN 12 - HB3 ARG+ 47 8.25 +/- 1.24 0.353% * 0.0896% (0.84 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 ARG+ 47 18.59 +/- 0.88 0.002% * 0.0896% (0.84 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HB3 ARG+ 47 39.36 +/- 7.85 0.000% * 0.0606% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2050 (2.98, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.386, support = 6.61, residual support = 207.1: O T HD3 ARG+ 47 - HG2 ARG+ 47 2.43 +/- 0.21 99.232% * 98.3692% (0.39 10.0 10.00 6.61 207.09) = 99.999% kept HB3 PHE 91 - HG2 ARG+ 47 11.61 +/- 4.81 0.690% * 0.1319% (0.52 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 32 - HG2 ARG+ 47 8.82 +/- 1.14 0.074% * 0.1517% (0.60 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 52 - HG2 ARG+ 47 15.15 +/- 1.38 0.002% * 1.2701% (0.50 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 ARG+ 47 17.64 +/- 2.35 0.001% * 0.0301% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HG2 ARG+ 47 25.37 +/- 3.93 0.000% * 0.0469% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2051 (3.06, 1.58, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 4.6, residual support = 207.1: O T HD2 ARG+ 47 - HG2 ARG+ 47 2.85 +/- 0.25 99.299% * 99.5488% (0.39 10.0 10.00 4.60 207.09) = 99.999% kept HB2 PHE 91 - HG2 ARG+ 47 11.89 +/- 4.63 0.630% * 0.0933% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB2 ASN 12 - HG2 ARG+ 47 9.95 +/- 0.70 0.070% * 0.0633% (0.25 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG2 ARG+ 47 18.41 +/- 0.74 0.001% * 0.1421% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HG2 ARG+ 47 39.65 +/- 7.52 0.000% * 0.1525% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2052 (4.63, 1.58, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.362, support = 7.09, residual support = 207.1: O T HA ARG+ 47 - HG2 ARG+ 47 2.56 +/- 0.49 99.268% * 97.9738% (0.36 10.0 10.00 7.09 207.09) = 99.999% kept HA LEU 61 - HG2 ARG+ 47 7.27 +/- 1.16 0.708% * 0.0606% (0.22 1.0 1.00 0.02 3.88) = 0.000% T HA ASP- 15 - HG2 ARG+ 47 16.27 +/- 1.92 0.004% * 1.6117% (0.60 1.0 10.00 0.02 0.02) = 0.000% HA PRO 17 - HG2 ARG+ 47 14.07 +/- 1.31 0.009% * 0.1528% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA THR 42 - HG2 ARG+ 47 13.62 +/- 0.75 0.007% * 0.1045% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - HG2 ARG+ 47 15.68 +/- 1.02 0.004% * 0.0606% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 63.67 +/-13.76 0.000% * 0.0360% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2053 (4.64, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.779, support = 7.09, residual support = 207.1: O T HA ARG+ 47 - HB3 ARG+ 47 2.88 +/- 0.22 99.756% * 98.5742% (0.78 10.0 10.00 7.09 207.09) = 100.000% kept T HA ASP- 15 - HB3 ARG+ 47 14.53 +/- 1.97 0.013% * 1.1164% (0.88 1.0 10.00 0.02 0.02) = 0.000% HA LEU 61 - HB3 ARG+ 47 8.81 +/- 1.29 0.192% * 0.0716% (0.57 1.0 1.00 0.02 3.88) = 0.000% HA PRO 17 - HB3 ARG+ 47 12.91 +/- 1.70 0.023% * 0.1178% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA THR 42 - HB3 ARG+ 47 12.96 +/- 0.62 0.014% * 0.0485% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - HB3 ARG+ 47 16.95 +/- 1.36 0.003% * 0.0716% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2054 (9.07, 1.64, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.677, support = 6.57, residual support = 207.1: O HN ARG+ 47 - HB2 ARG+ 47 2.82 +/- 0.51 100.000% *100.0000% (0.68 10.0 6.57 207.09) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2055 (9.06, 1.50, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.932, support = 7.21, residual support = 207.1: O HN ARG+ 47 - HB3 ARG+ 47 2.61 +/- 0.40 100.000% *100.0000% (0.93 10.0 7.21 207.09) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2056 (9.07, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 7.52, residual support = 207.1: HN ARG+ 47 - HG2 ARG+ 47 4.04 +/- 0.41 100.000% *100.0000% (0.43 7.52 207.09) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.13 A, kept. Peak 2057 (9.09, 1.35, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.386, support = 7.33, residual support = 56.1: HN ILE 48 - HG3 ARG+ 47 4.03 +/- 0.59 89.943% * 99.7781% (0.39 7.33 56.11) = 99.975% kept HN ILE 48 - HG LEU 28 6.77 +/- 1.49 10.057% * 0.2219% (0.31 0.02 0.02) = 0.025% Distance limit 3.96 A violated in 1 structures by 0.23 A, kept. Peak 2058 (9.48, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.468, support = 0.02, residual support = 3.44: HN THR 10 - HG2 ARG+ 47 10.25 +/- 1.01 50.668% * 51.1665% (0.48 0.02 6.61) = 51.833% kept HN LYS+ 58 - HG2 ARG+ 47 10.43 +/- 1.48 49.332% * 48.8335% (0.46 0.02 0.02) = 48.167% kept Distance limit 4.40 A violated in 20 structures by 4.61 A, eliminated. Peak unassigned. Peak 2059 (8.38, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.509, support = 0.0199, residual support = 0.0199: HN LEU 50 - HG2 ARG+ 47 7.82 +/- 1.37 72.432% * 25.6541% (0.55 0.02 0.02) = 88.561% kept HN THR 11 - HG2 ARG+ 47 9.38 +/- 1.18 26.694% * 8.5776% (0.18 0.02 0.02) = 10.913% kept HN GLU- 98 - HG2 ARG+ 47 20.44 +/- 3.87 0.657% * 8.5776% (0.18 0.02 0.02) = 0.269% HN VAL 4 - HG2 ARG+ 47 22.71 +/- 0.89 0.140% * 27.7908% (0.60 0.02 0.02) = 0.185% HN ASP- 104 - HG2 ARG+ 47 31.75 +/- 5.26 0.061% * 23.2128% (0.50 0.02 0.02) = 0.067% HN ARG+ 110 - HG2 ARG+ 47 45.83 +/- 9.41 0.016% * 6.1872% (0.13 0.02 0.02) = 0.005% Distance limit 4.63 A violated in 20 structures by 2.72 A, eliminated. Peak unassigned. Peak 2060 (8.25, 1.58, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 0.02, residual support = 0.02: HN ASP- 90 - HG2 ARG+ 47 11.71 +/- 3.25 65.058% * 30.7695% (0.60 0.02 0.02) = 69.242% kept HN ASP- 52 - HG2 ARG+ 47 14.17 +/- 1.30 26.446% * 24.6383% (0.48 0.02 0.02) = 22.538% kept HN ASP- 70 - HG2 ARG+ 47 17.06 +/- 0.96 8.195% * 28.4038% (0.55 0.02 0.02) = 8.051% kept HN THR 111 - HG2 ARG+ 47 48.03 +/-10.33 0.301% * 16.1885% (0.31 0.02 0.02) = 0.169% Distance limit 4.66 A violated in 19 structures by 5.69 A, eliminated. Peak unassigned. Peak 2061 (6.86, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.401, support = 0.02, residual support = 0.02: QE TYR 77 - HG2 ARG+ 47 14.64 +/- 1.24 72.797% * 43.0999% (0.36 0.02 0.02) = 66.965% kept HE22 GLN 56 - HG2 ARG+ 47 17.36 +/- 1.80 27.203% * 56.9001% (0.48 0.02 0.02) = 33.035% kept Distance limit 4.28 A violated in 20 structures by 9.59 A, eliminated. Peak unassigned. Peak 2062 (1.08, 0.64, 52.22 ppm): 7 chemical-shift based assignments, quality = 0.54, support = 4.17, residual support = 25.2: QB ALA 81 - QD1 ILE 48 2.27 +/- 0.66 72.694% * 55.0674% (0.55 4.45 27.64) = 86.651% kept HG3 LYS+ 32 - QD1 ILE 48 3.66 +/- 1.50 16.637% * 25.2410% (0.39 2.88 13.13) = 9.090% kept QG2 THR 10 - QD1 ILE 48 4.78 +/- 1.23 10.174% * 19.3372% (0.65 1.31 0.27) = 4.258% kept QD2 LEU 71 - QD1 ILE 48 6.56 +/- 0.90 0.216% * 0.0859% (0.19 0.02 0.02) = 0.000% QG2 THR 11 - QD1 ILE 48 6.52 +/- 0.82 0.133% * 0.1054% (0.23 0.02 0.02) = 0.000% HB3 LEU 50 - QD1 ILE 48 6.67 +/- 0.85 0.136% * 0.0859% (0.19 0.02 2.43) = 0.000% HG3 LYS+ 20 - QD1 ILE 48 9.74 +/- 1.36 0.010% * 0.0771% (0.17 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.01 A, kept. Peak 2063 (1.82, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.641, support = 4.42, residual support = 15.4: T HB3 MET 46 - QD1 ILE 48 4.42 +/- 0.76 29.954% * 89.3089% (0.68 10.00 4.51 15.68) = 88.886% kept HG2 LYS+ 32 - QD1 ILE 48 4.46 +/- 1.26 38.558% * 8.4159% (0.33 1.00 3.84 13.13) = 10.782% kept HB2 LEU 50 - QD1 ILE 48 6.72 +/- 0.92 3.967% * 1.9558% (0.26 1.00 1.16 2.43) = 0.258% HG LEU 35 - QD1 ILE 48 5.16 +/- 0.87 14.033% * 0.0808% (0.62 1.00 0.02 0.02) = 0.038% HB2 LEU 35 - QD1 ILE 48 5.04 +/- 0.91 13.453% * 0.0808% (0.62 1.00 0.02 0.02) = 0.036% T QB GLU- 3 - QD1 ILE 48 13.38 +/- 0.82 0.034% * 0.1578% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 2 structures by 0.41 A, kept. Peak 2064 (2.00, 0.64, 52.22 ppm): 12 chemical-shift based assignments, quality = 0.461, support = 3.01, residual support = 15.5: HG3 MET 46 - QD1 ILE 48 3.98 +/- 1.29 59.225% * 73.7464% (0.47 3.14 15.68) = 92.636% kept HG3 GLU- 60 - QD1 ILE 48 6.34 +/- 1.61 15.340% * 22.1818% (0.33 1.33 13.37) = 7.217% kept HB ILE 9 - QD1 ILE 48 7.17 +/- 1.89 5.668% * 0.6126% (0.62 0.02 0.02) = 0.074% HB ILE 79 - QD1 ILE 48 5.03 +/- 0.71 17.114% * 0.1352% (0.14 0.02 0.02) = 0.049% HB3 LYS+ 34 - QD1 ILE 48 7.48 +/- 0.81 1.070% * 0.5220% (0.52 0.02 0.02) = 0.012% HB3 MET 26 - QD1 ILE 48 8.54 +/- 1.28 0.460% * 0.6696% (0.67 0.02 0.02) = 0.007% HB2 LYS+ 33 - QD1 ILE 48 8.22 +/- 0.69 0.791% * 0.1352% (0.14 0.02 0.58) = 0.002% HG2 PRO 17 - QD1 ILE 48 11.08 +/- 1.80 0.213% * 0.4143% (0.42 0.02 0.02) = 0.002% HB2 GLU- 19 - QD1 ILE 48 11.68 +/- 1.23 0.090% * 0.6831% (0.69 0.02 0.02) = 0.001% QG MET 102 - QD1 ILE 48 20.47 +/- 3.74 0.005% * 0.6592% (0.66 0.02 0.02) = 0.000% QB LYS+ 99 - QD1 ILE 48 15.94 +/- 3.19 0.023% * 0.1352% (0.14 0.02 0.02) = 0.000% HB VAL 114 - QD1 ILE 48 46.58 +/- 9.04 0.000% * 0.1054% (0.11 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 6 structures by 0.39 A, kept. Peak 2065 (2.63, 0.64, 52.22 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 4.19, residual support = 13.1: HE3 LYS+ 32 - QD1 ILE 48 4.30 +/- 1.26 89.575% * 98.2735% (0.68 4.19 13.13) = 99.979% kept QB ASN 29 - QD1 ILE 48 7.01 +/- 1.07 9.035% * 0.1613% (0.23 0.02 0.02) = 0.017% HB3 ASP- 70 - QD1 ILE 48 12.28 +/- 0.93 0.466% * 0.4728% (0.69 0.02 0.02) = 0.003% HB3 ASP- 6 - QD1 ILE 48 12.10 +/- 0.75 0.749% * 0.1314% (0.19 0.02 0.02) = 0.001% QE LYS+ 99 - QD1 ILE 48 17.04 +/- 3.86 0.127% * 0.1459% (0.21 0.02 0.02) = 0.000% QB MET 102 - QD1 ILE 48 19.92 +/- 3.64 0.035% * 0.4717% (0.69 0.02 0.02) = 0.000% QB ASP- 105 - QD1 ILE 48 24.76 +/- 4.74 0.008% * 0.2120% (0.31 0.02 0.02) = 0.000% QB ASP- 112 - QD1 ILE 48 37.87 +/- 7.83 0.005% * 0.1314% (0.19 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 4 structures by 0.43 A, kept. Peak 2066 (2.99, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.631, support = 5.05, residual support = 41.5: T HD3 ARG+ 47 - QD1 ILE 48 6.41 +/- 0.82 17.026% * 90.1057% (0.65 10.00 6.45 56.11) = 66.017% kept HE2 LYS+ 32 - QD1 ILE 48 4.58 +/- 1.14 81.622% * 9.6744% (0.60 1.00 2.34 13.13) = 33.979% kept HB2 ASP- 52 - QD1 ILE 48 11.48 +/- 0.71 0.401% * 0.0953% (0.69 1.00 0.02 0.02) = 0.002% HB3 PHE 91 - QD1 ILE 48 12.11 +/- 2.46 0.578% * 0.0501% (0.36 1.00 0.02 0.02) = 0.001% HE2 LYS+ 58 - QD1 ILE 48 11.88 +/- 1.06 0.353% * 0.0129% (0.09 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - QD1 ILE 48 20.26 +/- 3.53 0.019% * 0.0616% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.05 A, kept. Peak 2067 (3.61, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.7, residual support = 13.1: HA LYS+ 32 - QD1 ILE 48 3.62 +/- 0.80 99.169% * 94.9473% (0.69 1.00 2.70 13.13) = 99.979% kept T HA ALA 24 - QD1 ILE 48 10.25 +/- 0.82 0.394% * 4.5427% (0.44 10.00 0.02 0.02) = 0.019% HD3 PRO 17 - QD1 ILE 48 12.02 +/- 1.39 0.437% * 0.5099% (0.50 1.00 0.02 0.02) = 0.002% Distance limit 4.21 A violated in 1 structures by 0.15 A, kept. Peak 2068 (4.95, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.681, support = 6.33, residual support = 228.3: T HA ILE 48 - QD1 ILE 48 1.91 +/- 0.37 99.988% * 99.8270% (0.68 10.00 6.33 228.30) = 100.000% kept HA GLU- 19 - QD1 ILE 48 9.83 +/- 1.22 0.007% * 0.0998% (0.68 1.00 0.02 0.02) = 0.000% HA ASP- 6 - QD1 ILE 48 10.79 +/- 0.89 0.005% * 0.0731% (0.50 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 2069 (1.30, 1.19, 26.66 ppm): 24 chemical-shift based assignments, quality = 0.745, support = 5.0, residual support = 228.3: O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 97.720% * 99.0306% (0.75 10.0 10.00 5.00 228.30) = 99.999% kept QG2 THR 10 - HG13 ILE 48 7.21 +/- 1.67 2.134% * 0.0396% (0.30 1.0 1.00 0.02 0.27) = 0.001% HB3 LEU 31 - HG13 ILE 48 6.90 +/- 1.58 0.085% * 0.0606% (0.46 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 79 - HG13 ILE 48 7.35 +/- 1.34 0.034% * 0.0278% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HG13 ILE 48 15.84 +/- 4.03 0.002% * 0.0979% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HG12 ILE 48 - HG2 ARG+ 74 15.46 +/- 1.34 0.000% * 0.2845% (0.21 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG13 ILE 48 11.10 +/- 1.21 0.002% * 0.0373% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 74 9.03 +/- 1.52 0.009% * 0.0072% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 74 9.88 +/- 1.63 0.006% * 0.0107% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG13 ILE 48 12.17 +/- 1.38 0.001% * 0.0308% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HG2 ARG+ 74 11.43 +/- 0.93 0.001% * 0.0219% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HG13 ILE 48 14.22 +/- 1.06 0.000% * 0.0764% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 79 - HG2 ARG+ 74 9.88 +/- 0.77 0.004% * 0.0080% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG13 ILE 48 12.70 +/- 1.24 0.001% * 0.0249% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG13 ILE 48 15.89 +/- 1.03 0.000% * 0.0867% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG2 ARG+ 74 13.56 +/- 1.15 0.001% * 0.0174% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 74 14.40 +/- 1.04 0.000% * 0.0249% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HG13 ILE 48 20.10 +/- 4.22 0.000% * 0.0278% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 17.14 +/- 1.17 0.000% * 0.0114% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HG2 ARG+ 74 27.31 +/- 6.33 0.000% * 0.0080% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 74 17.80 +/- 0.97 0.000% * 0.0089% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 ARG+ 74 26.53 +/- 3.26 0.000% * 0.0281% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HG13 ILE 48 51.43 +/- 9.71 0.000% * 0.0222% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HG2 ARG+ 74 57.36 +/-11.47 0.000% * 0.0064% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 2070 (2.16, 1.19, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.711, support = 5.0, residual support = 228.3: O T HB ILE 48 - HG13 ILE 48 2.54 +/- 0.22 99.232% * 99.6518% (0.71 10.0 10.00 5.00 228.30) = 100.000% kept HB2 GLU- 36 - HG13 ILE 48 9.81 +/- 0.83 0.039% * 0.0805% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 ARG+ 74 7.21 +/- 1.12 0.399% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG13 ILE 48 8.64 +/- 1.50 0.147% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG13 ILE 48 9.96 +/- 1.35 0.057% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG13 ILE 48 11.00 +/- 1.17 0.023% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG2 ARG+ 74 9.10 +/- 1.20 0.073% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG13 ILE 48 13.47 +/- 2.73 0.009% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG13 ILE 48 18.62 +/- 3.63 0.002% * 0.0395% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HG2 ARG+ 74 15.13 +/- 1.28 0.003% * 0.0286% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG13 ILE 48 15.55 +/- 1.56 0.003% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG2 ARG+ 74 12.74 +/- 1.12 0.008% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG13 ILE 48 22.37 +/- 4.42 0.001% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 ARG+ 74 16.09 +/- 1.64 0.002% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 ARG+ 74 22.53 +/- 1.08 0.000% * 0.0231% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG2 ARG+ 74 29.66 +/- 7.49 0.000% * 0.0093% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG2 ARG+ 74 26.64 +/- 5.65 0.000% * 0.0114% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 ARG+ 74 24.69 +/- 2.87 0.000% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2071 (4.94, 1.19, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 5.44, residual support = 228.3: O T HA ILE 48 - HG13 ILE 48 3.27 +/- 0.29 99.830% * 99.5008% (0.52 10.0 10.00 5.44 228.30) = 100.000% kept HA GLU- 19 - HG13 ILE 48 13.08 +/- 1.27 0.033% * 0.1210% (0.63 1.0 1.00 0.02 0.02) = 0.000% T HA ILE 48 - HG2 ARG+ 74 15.64 +/- 1.04 0.011% * 0.2859% (0.15 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 6 - HG13 ILE 48 13.60 +/- 1.29 0.027% * 0.0447% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 6 - HG2 ARG+ 74 10.91 +/- 0.94 0.088% * 0.0128% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 19 - HG2 ARG+ 74 15.29 +/- 1.01 0.011% * 0.0348% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2072 (1.19, 1.30, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.75, support = 5.0, residual support = 228.3: O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 99.373% * 99.4904% (0.75 10.0 10.00 5.00 228.30) = 100.000% kept QG2 THR 10 - HG12 ILE 48 7.27 +/- 1.64 0.624% * 0.0712% (0.54 1.0 1.00 0.02 0.27) = 0.000% QG2 THR 42 - HG12 ILE 48 11.39 +/- 0.93 0.001% * 0.0920% (0.69 1.0 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG12 ILE 48 15.46 +/- 1.34 0.000% * 0.1973% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 57 - HG12 ILE 48 12.23 +/- 1.12 0.001% * 0.0374% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG12 ILE 48 40.14 +/- 8.96 0.000% * 0.0222% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG12 ILE 48 60.22 +/-11.16 0.000% * 0.0894% (0.67 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2073 (2.16, 1.30, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.711, support = 5.0, residual support = 228.3: O T HB ILE 48 - HG12 ILE 48 2.41 +/- 0.15 99.826% * 99.7515% (0.71 10.0 10.00 5.00 228.30) = 100.000% kept HB2 GLU- 36 - HG12 ILE 48 9.57 +/- 0.67 0.030% * 0.0806% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG12 ILE 48 8.53 +/- 1.34 0.086% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG12 ILE 48 9.91 +/- 1.05 0.030% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG12 ILE 48 10.77 +/- 1.08 0.019% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG12 ILE 48 13.65 +/- 2.46 0.006% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG12 ILE 48 18.69 +/- 3.89 0.001% * 0.0396% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG12 ILE 48 15.77 +/- 1.32 0.002% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG12 ILE 48 22.38 +/- 4.49 0.000% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2074 (4.94, 1.30, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 5.44, residual support = 228.3: O T HA ILE 48 - HG12 ILE 48 3.47 +/- 0.29 99.924% * 99.8329% (0.65 10.0 10.00 5.44 228.30) = 100.000% kept HA GLU- 19 - HG12 ILE 48 13.27 +/- 1.12 0.040% * 0.1111% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 6 - HG12 ILE 48 13.70 +/- 0.90 0.036% * 0.0560% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 2075 (1.55, 0.74, 59.99 ppm): 9 chemical-shift based assignments, quality = 0.958, support = 1.48, residual support = 30.0: HG LEU 61 - QG2 ILE 48 4.56 +/- 1.90 77.991% * 80.8744% (0.97 1.50 30.62) = 98.111% kept HB3 LYS+ 58 - QG2 ILE 48 6.99 +/- 1.34 7.748% * 14.4497% (0.62 0.41 0.02) = 1.741% kept HG2 LYS+ 66 - QG2 ILE 48 7.78 +/- 1.73 8.554% * 0.7675% (0.69 0.02 0.02) = 0.102% HB3 LYS+ 69 - QG2 ILE 48 10.88 +/- 0.80 0.679% * 1.1149% (1.00 0.02 0.02) = 0.012% HG3 LYS+ 34 - QG2 ILE 48 10.88 +/- 1.11 2.969% * 0.2488% (0.22 0.02 0.02) = 0.011% QD LYS+ 69 - QG2 ILE 48 10.51 +/- 0.97 0.804% * 0.8114% (0.73 0.02 0.02) = 0.010% HD3 LYS+ 20 - QG2 ILE 48 12.01 +/- 0.77 0.568% * 1.0783% (0.97 0.02 0.02) = 0.010% QD LYS+ 21 - QG2 ILE 48 12.08 +/- 0.75 0.688% * 0.1957% (0.18 0.02 0.02) = 0.002% QD LYS+ 118 - QG2 ILE 48 51.35 +/-10.02 0.000% * 0.4594% (0.41 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 6 structures by 0.89 A, kept. Peak 2076 (1.78, 0.74, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 2.89, residual support = 30.6: T HB2 LEU 61 - QG2 ILE 48 4.58 +/- 1.35 45.118% * 99.6240% (0.98 10.00 2.90 30.62) = 99.949% kept QD1 LEU 71 - QG2 ILE 48 4.62 +/- 1.48 44.820% * 0.0347% (0.34 1.00 0.02 0.02) = 0.035% HB3 LYS+ 66 - QG2 ILE 48 8.20 +/- 2.65 6.215% * 0.0996% (0.98 1.00 0.02 0.02) = 0.014% QB ARG+ 78 - QG2 ILE 48 7.49 +/- 0.47 3.419% * 0.0283% (0.28 1.00 0.02 0.02) = 0.002% HD2 LYS+ 20 - QG2 ILE 48 12.29 +/- 0.84 0.248% * 0.1007% (0.99 1.00 0.02 0.02) = 0.001% QB GLU- 3 - QG2 ILE 48 12.19 +/- 0.92 0.158% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - QG2 ILE 48 32.27 +/- 7.43 0.023% * 0.0314% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 10 structures by 1.17 A, kept. Peak 2077 (1.78, 2.16, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.524, support = 2.0, residual support = 30.6: HB2 LEU 61 - HB ILE 48 4.07 +/- 1.81 84.403% * 87.5065% (0.52 1.00 2.00 30.62) = 99.937% kept QD1 LEU 71 - HB ILE 48 6.33 +/- 1.51 14.279% * 0.1835% (0.11 1.00 0.02 0.02) = 0.035% HB3 LYS+ 66 - HB ILE 48 10.15 +/- 3.05 1.021% * 1.0269% (0.62 1.00 0.02 0.02) = 0.014% T QB GLU- 3 - HB ILE 48 16.08 +/- 0.83 0.080% * 10.1105% (0.61 10.00 0.02 0.02) = 0.011% HD2 LYS+ 20 - HB ILE 48 16.13 +/- 1.12 0.211% * 1.0110% (0.61 1.00 0.02 0.02) = 0.003% QB LYS+ 109 - HB ILE 48 38.44 +/- 8.30 0.006% * 0.1616% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 4 structures by 0.80 A, kept. Peak 2078 (4.94, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 5.44, residual support = 228.3: O T HA ILE 48 - HB ILE 48 2.96 +/- 0.16 99.984% * 98.8448% (0.54 10.0 10.00 5.44 228.30) = 100.000% kept T HA GLU- 19 - HB ILE 48 14.15 +/- 1.16 0.009% * 1.0997% (0.61 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 6 - HB ILE 48 14.54 +/- 0.92 0.007% * 0.0555% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2079 (5.23, 0.74, 59.99 ppm): 3 chemical-shift based assignments, quality = 0.919, support = 2.87, residual support = 21.4: HA ALA 81 - QG2 ILE 48 4.78 +/- 0.66 52.361% * 73.1745% (0.95 3.35 27.64) = 75.435% kept HA LEU 50 - QG2 ILE 48 4.98 +/- 0.59 47.060% * 26.5087% (0.84 1.38 2.43) = 24.561% kept HA TYR 22 - QG2 ILE 48 10.18 +/- 0.59 0.579% * 0.3168% (0.69 0.02 0.02) = 0.004% Distance limit 4.12 A violated in 0 structures by 0.18 A, kept. Peak 2080 (5.24, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 6.44, residual support = 27.6: T HA ALA 81 - QD1 ILE 48 2.86 +/- 0.53 98.668% * 99.0495% (0.69 10.00 6.44 27.64) = 99.998% kept HA LEU 50 - QD1 ILE 48 6.70 +/- 0.51 1.250% * 0.0602% (0.42 1.00 0.02 2.43) = 0.001% T HA TYR 22 - QD1 ILE 48 10.06 +/- 0.94 0.082% * 0.8903% (0.62 10.00 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 1 structures by 0.07 A, kept. Peak 2081 (8.62, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.678, support = 5.4, residual support = 13.6: HN VAL 82 - QD1 ILE 48 4.26 +/- 0.50 75.894% * 70.7027% (0.69 5.74 11.49) = 89.116% kept HN LEU 61 - QD1 ILE 48 5.62 +/- 1.06 22.724% * 28.8374% (0.62 2.60 30.62) = 10.883% kept HN THR 85 - QD1 ILE 48 8.94 +/- 0.52 0.888% * 0.0489% (0.14 0.02 0.02) = 0.001% HN LEU 57 - QD1 ILE 48 11.45 +/- 0.58 0.226% * 0.1498% (0.42 0.02 0.02) = 0.001% HN GLU- 19 - QD1 ILE 48 11.26 +/- 1.16 0.255% * 0.0334% (0.09 0.02 0.02) = 0.000% HN MET 1 - QD1 ILE 48 19.17 +/- 1.55 0.012% * 0.2279% (0.63 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 1 structures by 0.32 A, kept. Peak 2082 (8.71, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.417, support = 2.51, residual support = 27.6: HN ALA 81 - QD1 ILE 48 4.53 +/- 0.55 97.220% * 99.2301% (0.42 2.51 27.64) = 99.989% kept HN LYS+ 20 - QD1 ILE 48 9.11 +/- 1.16 1.828% * 0.3251% (0.17 0.02 0.02) = 0.006% HN SER 67 - QD1 ILE 48 10.62 +/- 1.16 0.952% * 0.4448% (0.23 0.02 0.02) = 0.004% Distance limit 4.27 A violated in 2 structures by 0.34 A, kept. Peak 2083 (9.10, 0.64, 52.22 ppm): 1 chemical-shift based assignment, quality = 0.525, support = 8.62, residual support = 228.3: HN ILE 48 - QD1 ILE 48 3.02 +/- 0.60 100.000% *100.0000% (0.52 8.62 228.30) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2084 (9.38, 0.64, 52.22 ppm): 2 chemical-shift based assignments, quality = 0.55, support = 6.03, residual support = 55.3: HN GLN 49 - QD1 ILE 48 3.40 +/- 0.38 97.861% * 99.9078% (0.55 6.03 55.35) = 99.998% kept HN ASN 29 - QD1 ILE 48 7.17 +/- 1.15 2.139% * 0.0922% (0.15 0.02 0.02) = 0.002% Distance limit 3.81 A violated in 0 structures by 0.04 A, kept. Peak 2085 (9.10, 1.19, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 7.49, residual support = 228.3: HN ILE 48 - HG13 ILE 48 3.46 +/- 0.85 99.982% * 99.9233% (0.71 7.49 228.30) = 100.000% kept HN ILE 48 - HG2 ARG+ 74 17.14 +/- 1.24 0.018% * 0.0767% (0.20 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.06 A, kept. Peak 2086 (9.10, 1.30, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.575, support = 7.49, residual support = 228.3: HN ILE 48 - HG12 ILE 48 3.55 +/- 0.43 100.000% *100.0000% (0.57 7.49 228.30) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 2087 (8.61, 0.74, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 5.18, residual support = 28.9: HN LEU 61 - QG2 ILE 48 3.62 +/- 1.27 89.710% * 51.0542% (1.00 5.15 30.62) = 90.745% kept HN VAL 82 - QG2 ILE 48 6.21 +/- 0.57 9.625% * 48.5258% (0.90 5.45 11.49) = 9.253% kept HN LEU 57 - QG2 ILE 48 9.50 +/- 1.07 0.569% * 0.1660% (0.84 0.02 0.02) = 0.002% HN GLU- 19 - QG2 ILE 48 12.16 +/- 0.85 0.087% * 0.0552% (0.28 0.02 0.02) = 0.000% HN MET 1 - QG2 ILE 48 18.30 +/- 1.16 0.009% * 0.1987% (1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.15 A, kept. Peak 2088 (9.09, 0.74, 59.99 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 8.44, residual support = 228.3: HN ILE 48 - QG2 ILE 48 3.55 +/- 0.37 97.350% * 99.9212% (0.53 8.44 228.30) = 99.998% kept HN ARG+ 47 - QG2 ILE 48 6.52 +/- 0.54 2.650% * 0.0788% (0.18 0.02 56.11) = 0.002% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2089 (9.23, 0.74, 59.99 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.85, residual support = 1.85: HN HIS 80 - QG2 ILE 48 4.17 +/- 0.52 99.280% * 98.4208% (0.92 1.85 1.85) = 99.994% kept HN ASP- 6 - QG2 ILE 48 11.02 +/- 0.56 0.340% * 0.8352% (0.73 0.02 0.02) = 0.003% HN GLY 76 - QG2 ILE 48 10.75 +/- 0.56 0.380% * 0.7440% (0.65 0.02 0.02) = 0.003% Distance limit 4.28 A violated in 1 structures by 0.16 A, kept. Peak 2090 (9.39, 0.74, 59.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.02, residual support = 55.4: HN GLN 49 - QG2 ILE 48 2.90 +/- 0.46 100.000% *100.0000% (0.99 7.02 55.35) = 100.000% kept Distance limit 3.44 A violated in 1 structures by 0.05 A, kept. Peak 2091 (8.61, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.622, support = 3.54, residual support = 29.3: HN LEU 61 - HB ILE 48 3.64 +/- 1.49 91.445% * 55.7040% (0.63 3.57 30.62) = 93.334% kept HN VAL 82 - HB ILE 48 6.76 +/- 0.43 8.336% * 43.6349% (0.56 3.11 11.49) = 6.665% kept HN LEU 57 - HB ILE 48 12.07 +/- 0.98 0.170% * 0.2613% (0.52 0.02 0.02) = 0.001% HN GLU- 19 - HB ILE 48 16.09 +/- 1.12 0.044% * 0.0870% (0.17 0.02 0.02) = 0.000% HN MET 1 - HB ILE 48 23.33 +/- 1.49 0.005% * 0.3128% (0.63 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 2 structures by 0.14 A, kept. Peak 2092 (9.11, 2.16, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 7.49, residual support = 228.3: O HN ILE 48 - HB ILE 48 2.37 +/- 0.31 99.959% * 99.9777% (0.63 10.0 7.49 228.30) = 100.000% kept HN ILE 9 - HB ILE 48 11.51 +/- 1.26 0.041% * 0.0223% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 2093 (9.37, 4.95, 58.05 ppm): 2 chemical-shift based assignments, quality = 0.547, support = 6.3, residual support = 55.4: O HN GLN 49 - HA ILE 48 2.20 +/- 0.04 99.988% * 99.9274% (0.55 10.0 6.30 55.35) = 100.000% kept HN ASN 29 - HA ILE 48 10.26 +/- 1.12 0.012% * 0.0726% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2094 (1.60, 2.04, 34.75 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 7.09, residual support = 180.8: O T HB3 GLN 49 - HG3 GLN 49 2.78 +/- 0.22 83.837% * 99.4671% (0.99 10.0 10.00 7.09 180.83) = 99.989% kept HG2 ARG+ 47 - HG3 GLN 49 5.56 +/- 1.91 12.146% * 0.0528% (0.53 1.0 1.00 0.02 3.61) = 0.008% HB2 LEU 57 - HG3 GLN 49 6.65 +/- 1.94 3.527% * 0.0689% (0.69 1.0 1.00 0.02 43.61) = 0.003% HB3 LYS+ 58 - HG3 GLN 49 8.00 +/- 1.17 0.302% * 0.0355% (0.35 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HG3 GLN 49 8.90 +/- 1.18 0.153% * 0.0488% (0.49 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 GLN 49 13.51 +/- 2.14 0.014% * 0.1001% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HG3 GLN 49 12.12 +/- 0.82 0.015% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG3 GLN 49 16.93 +/- 2.76 0.004% * 0.0199% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HG3 GLN 49 20.70 +/- 1.36 0.001% * 0.0926% (0.92 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 GLN 49 18.34 +/- 1.36 0.001% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 GLN 49 54.21 +/-12.21 0.000% * 0.0609% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2095 (1.60, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 7.07, residual support = 180.8: O HB3 GLN 49 - HG2 GLN 49 2.70 +/- 0.29 91.950% * 99.4246% (0.87 10.0 7.07 180.83) = 99.997% kept HG2 ARG+ 47 - HG2 GLN 49 5.45 +/- 1.78 5.824% * 0.0354% (0.31 1.0 0.02 3.61) = 0.002% HB2 LEU 57 - HG2 GLN 49 6.78 +/- 1.69 1.578% * 0.0514% (0.45 1.0 0.02 43.61) = 0.001% HB3 LYS+ 58 - HG2 GLN 49 8.01 +/- 1.36 0.364% * 0.0372% (0.32 1.0 0.02 0.02) = 0.000% QD LYS+ 58 - HG2 GLN 49 8.89 +/- 1.47 0.248% * 0.0319% (0.28 1.0 0.02 0.02) = 0.000% QD LYS+ 66 - HG2 GLN 49 13.40 +/- 1.90 0.010% * 0.1028% (0.90 1.0 0.02 0.02) = 0.000% HB VAL 73 - HG2 GLN 49 12.03 +/- 1.02 0.019% * 0.0471% (0.41 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG2 GLN 49 16.79 +/- 2.78 0.003% * 0.0430% (0.38 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - HG2 GLN 49 20.62 +/- 1.25 0.001% * 0.1146% (1.00 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HG2 GLN 49 18.55 +/- 1.11 0.001% * 0.0286% (0.25 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG2 GLN 49 18.24 +/- 1.07 0.001% * 0.0227% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG2 GLN 49 18.26 +/- 1.21 0.001% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HG2 GLN 49 53.92 +/-12.32 0.000% * 0.0430% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2096 (2.04, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 6.98, residual support = 180.8: O HG3 GLN 49 - HG2 GLN 49 1.75 +/- 0.00 99.875% * 99.3615% (0.99 10.0 6.98 180.83) = 100.000% kept HG3 GLU- 60 - HG2 GLN 49 7.12 +/- 2.24 0.104% * 0.0342% (0.34 1.0 0.02 5.95) = 0.000% HB ILE 79 - HG2 GLN 49 8.69 +/- 0.78 0.008% * 0.0689% (0.69 1.0 0.02 4.69) = 0.000% HG3 MET 46 - HG2 GLN 49 9.37 +/- 1.21 0.006% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 GLN 49 10.13 +/- 1.38 0.004% * 0.0279% (0.28 1.0 0.02 0.02) = 0.000% QB MET 18 - HG2 GLN 49 13.18 +/- 1.09 0.001% * 0.0837% (0.84 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 49 13.09 +/- 1.32 0.001% * 0.0250% (0.25 1.0 0.02 0.02) = 0.000% QG MET 96 - HG2 GLN 49 19.07 +/- 3.02 0.000% * 0.0983% (0.98 1.0 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLN 49 21.01 +/- 4.12 0.000% * 0.0948% (0.95 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLN 49 21.34 +/- 4.52 0.000% * 0.0689% (0.69 1.0 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 49 15.51 +/- 1.34 0.000% * 0.0250% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLN 49 16.08 +/- 1.00 0.000% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLN 49 57.47 +/-13.09 0.000% * 0.0766% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2097 (4.80, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.258, support = 6.54, residual support = 180.8: O T HA GLN 49 - HB3 GLN 49 2.74 +/- 0.26 99.006% * 99.7938% (0.26 10.0 10.00 6.54 180.83) = 100.000% kept HA GLN 49 - HB2 ARG+ 47 6.76 +/- 0.77 0.808% * 0.0440% (0.11 1.0 1.00 0.02 3.61) = 0.000% T HA ASN 12 - HB3 GLN 49 10.15 +/- 0.94 0.052% * 0.1554% (0.04 1.0 10.00 0.02 0.02) = 0.000% HA ASN 12 - HB2 ARG+ 47 9.47 +/- 1.68 0.134% * 0.0068% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2098 (4.81, 2.04, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 6.67, residual support = 180.8: O T HA GLN 49 - HG3 GLN 49 3.04 +/- 0.58 99.819% * 99.6812% (0.97 10.0 10.00 6.67 180.83) = 99.999% kept T HA ASN 12 - HG3 GLN 49 10.59 +/- 1.47 0.181% * 0.3188% (0.31 1.0 10.00 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2099 (4.80, 2.22, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.68, residual support = 180.8: O T HA GLN 49 - HG2 GLN 49 2.99 +/- 0.56 99.834% * 99.8446% (0.99 10.0 10.00 6.68 180.83) = 100.000% kept T HA ASN 12 - HG2 GLN 49 10.62 +/- 1.66 0.166% * 0.1554% (0.15 1.0 10.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2100 (3.30, 2.26, 33.45 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 5.87, residual support = 112.0: T HB2 HIS 80 - HB2 GLN 49 2.60 +/- 0.74 99.810% * 99.8991% (0.41 10.00 5.87 112.03) = 100.000% kept QB TYR 77 - HB2 GLN 49 8.61 +/- 0.49 0.186% * 0.0464% (0.19 1.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB2 GLN 49 16.56 +/- 0.96 0.004% * 0.0545% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2101 (4.80, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 5.57, residual support = 180.8: O HA GLN 49 - HB2 GLN 49 2.81 +/- 0.24 99.926% * 99.9844% (0.43 10.0 5.57 180.83) = 100.000% kept HA ASN 12 - HB2 GLN 49 10.39 +/- 1.20 0.074% * 0.0156% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2102 (3.30, 1.61, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.251, support = 4.87, residual support = 112.0: T HB2 HIS 80 - HB3 GLN 49 2.91 +/- 0.99 98.707% * 99.8108% (0.25 10.00 4.87 112.03) = 99.999% kept HB2 HIS 80 - HB2 ARG+ 47 7.75 +/- 0.89 0.817% * 0.0440% (0.11 1.00 0.02 0.02) = 0.000% QB TYR 77 - HB3 GLN 49 9.07 +/- 0.53 0.427% * 0.0464% (0.12 1.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB3 GLN 49 16.99 +/- 1.09 0.013% * 0.0544% (0.14 1.00 0.02 0.02) = 0.000% QB TYR 77 - HB2 ARG+ 47 13.63 +/- 0.65 0.033% * 0.0204% (0.05 1.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB2 ARG+ 47 21.15 +/- 1.16 0.003% * 0.0240% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.03 A, kept. Peak 2103 (6.99, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.339, support = 5.33, residual support = 84.1: T HD2 HIS 80 - HB2 GLN 49 3.54 +/- 0.91 38.559% * 81.6578% (0.43 10.00 6.46 112.03) = 73.642% kept T QE PHE 51 - HB2 GLN 49 3.14 +/- 0.86 61.441% * 18.3422% (0.10 10.00 2.15 5.90) = 26.358% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2104 (8.35, 2.26, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.368, support = 0.0199, residual support = 0.0199: HN THR 11 - HB2 GLN 49 8.63 +/- 1.36 47.702% * 15.2887% (0.43 0.02 0.02) = 72.207% kept HN ASP- 83 - HB2 GLN 49 10.33 +/- 0.98 15.054% * 9.3559% (0.26 0.02 0.02) = 13.945% kept HN GLN 56 - HB2 GLN 49 9.42 +/- 1.09 33.471% * 2.7014% (0.08 0.02 0.02) = 8.952% kept HN ASN 88 - HB2 GLN 49 13.73 +/- 1.40 3.055% * 14.2393% (0.40 0.02 0.02) = 4.306% kept HN GLU- 3 - HB2 GLN 49 21.82 +/- 1.13 0.195% * 12.8842% (0.36 0.02 0.02) = 0.248% HN GLU- 101 - HB2 GLN 49 27.16 +/- 6.08 0.137% * 9.3559% (0.26 0.02 0.02) = 0.127% HN VAL 4 - HB2 GLN 49 20.20 +/- 0.77 0.283% * 3.8463% (0.11 0.02 0.02) = 0.108% HN ASP- 104 - HB2 GLN 49 33.38 +/- 7.76 0.062% * 8.7331% (0.24 0.02 0.02) = 0.053% HN ASP- 105 - HB2 GLN 49 35.99 +/- 8.20 0.029% * 14.2393% (0.40 0.02 0.02) = 0.041% HN ASP- 112 - HB2 GLN 49 52.44 +/-13.04 0.013% * 9.3559% (0.26 0.02 0.02) = 0.012% Distance limit 4.71 A violated in 20 structures by 2.73 A, eliminated. Peak unassigned. Peak 2105 (9.38, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 6.48, residual support = 180.8: O HN GLN 49 - HB2 GLN 49 3.19 +/- 0.51 99.985% * 99.9722% (0.34 10.0 6.48 180.83) = 100.000% kept HN ASN 29 - HB2 GLN 49 14.76 +/- 1.22 0.015% * 0.0278% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2106 (6.99, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.185, support = 3.79, residual support = 62.8: HD2 HIS 80 - HB3 GLN 49 3.41 +/- 0.84 52.407% * 49.4058% (0.25 1.00 5.86 112.03) = 53.655% kept T QE PHE 51 - HB3 GLN 49 3.60 +/- 0.94 44.853% * 49.8193% (0.11 10.00 1.39 5.90) = 46.306% kept T HD2 HIS 80 - HB2 ARG+ 47 6.01 +/- 0.94 2.525% * 0.7433% (0.11 10.00 0.02 0.02) = 0.039% QE PHE 51 - HB2 ARG+ 47 8.66 +/- 0.86 0.214% * 0.0317% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2107 (9.38, 1.61, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 7.5, residual support = 180.8: O HN GLN 49 - HB3 GLN 49 3.01 +/- 0.50 97.605% * 99.9559% (0.25 10.0 7.50 180.83) = 99.999% kept HN GLN 49 - HB2 ARG+ 47 6.26 +/- 0.77 2.395% * 0.0441% (0.11 1.0 0.02 3.61) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2108 (8.38, 1.61, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 7.13, residual support = 71.7: HN LEU 50 - HB3 GLN 49 4.01 +/- 0.54 94.777% * 98.8256% (0.26 7.13 71.73) = 99.997% kept HN LEU 50 - HB2 ARG+ 47 8.95 +/- 0.79 1.158% * 0.1222% (0.11 0.02 0.02) = 0.002% HN THR 11 - HB3 GLN 49 8.41 +/- 1.15 2.252% * 0.0486% (0.05 0.02 0.02) = 0.001% HN THR 11 - HB2 ARG+ 47 8.55 +/- 1.21 1.774% * 0.0214% (0.02 0.02 0.02) = 0.000% HN VAL 4 - HB3 GLN 49 20.49 +/- 0.68 0.006% * 0.2627% (0.25 0.02 0.02) = 0.000% HN GLU- 98 - HB3 GLN 49 22.25 +/- 4.29 0.009% * 0.1352% (0.13 0.02 0.02) = 0.000% HN GLU- 98 - HB2 ARG+ 47 19.93 +/- 4.42 0.017% * 0.0596% (0.06 0.02 0.02) = 0.000% HN VAL 4 - HB2 ARG+ 47 23.65 +/- 0.99 0.003% * 0.1158% (0.11 0.02 0.02) = 0.000% HN ASP- 104 - HB3 GLN 49 33.11 +/- 7.76 0.002% * 0.1796% (0.17 0.02 0.02) = 0.000% HN ASP- 104 - HB2 ARG+ 47 31.21 +/- 5.63 0.001% * 0.0792% (0.07 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 GLN 49 47.10 +/-11.86 0.000% * 0.1042% (0.10 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 ARG+ 47 45.42 +/- 9.40 0.000% * 0.0459% (0.04 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.11 A, kept. Peak 2109 (6.63, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.12, residual support = 180.8: O HE22 GLN 49 - HG2 GLN 49 3.65 +/- 0.51 100.000% *100.0000% (0.95 10.0 4.12 180.83) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 2110 (8.36, 2.22, 34.75 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 6.14, residual support = 71.7: HN LEU 50 - HG2 GLN 49 4.20 +/- 1.10 94.369% * 96.9047% (0.45 6.14 71.73) = 99.976% kept HN THR 11 - HG2 GLN 49 9.25 +/- 1.32 3.061% * 0.5639% (0.80 0.02 0.02) = 0.019% HN ASP- 83 - HG2 GLN 49 10.18 +/- 1.51 1.967% * 0.1394% (0.20 0.02 0.02) = 0.003% HN ASN 88 - HG2 GLN 49 13.06 +/- 2.36 0.572% * 0.3428% (0.49 0.02 0.02) = 0.002% HN VAL 4 - HG2 GLN 49 21.09 +/- 1.05 0.010% * 0.4838% (0.69 0.02 0.02) = 0.000% HN ASP- 104 - HG2 GLN 49 33.11 +/- 7.16 0.003% * 0.6797% (0.97 0.02 0.02) = 0.000% HN GLU- 3 - HG2 GLN 49 22.63 +/- 1.26 0.006% * 0.2643% (0.38 0.02 0.02) = 0.000% HN GLU- 101 - HG2 GLN 49 26.82 +/- 5.29 0.009% * 0.1394% (0.20 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLN 49 35.74 +/- 7.61 0.001% * 0.3428% (0.49 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLN 49 52.21 +/-12.73 0.002% * 0.1394% (0.20 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.08 A, kept. Peak 2111 (9.38, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 7.59, residual support = 180.8: HN GLN 49 - HG2 GLN 49 3.86 +/- 0.62 100.000% *100.0000% (0.97 7.59 180.83) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.04 A, kept. Peak 2112 (6.64, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.57, residual support = 180.8: O HE22 GLN 49 - HG3 GLN 49 3.59 +/- 0.44 100.000% *100.0000% (1.00 10.0 4.57 180.83) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2113 (9.39, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.64, residual support = 180.8: HN GLN 49 - HG3 GLN 49 3.92 +/- 0.86 100.000% *100.0000% (0.99 7.64 180.83) = 100.000% kept Distance limit 4.85 A violated in 0 structures by 0.01 A, kept. Peak 2114 (8.37, 2.04, 34.75 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 6.73, residual support = 71.7: HN LEU 50 - HG3 GLN 49 4.29 +/- 0.70 93.976% * 98.5744% (0.69 6.73 71.73) = 99.985% kept HN THR 11 - HG3 GLN 49 9.18 +/- 1.58 5.743% * 0.2414% (0.57 0.02 0.02) = 0.015% HN ASN 88 - HG3 GLN 49 13.11 +/- 1.90 0.250% * 0.1186% (0.28 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLN 49 21.14 +/- 0.85 0.009% * 0.3824% (0.90 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLN 49 33.36 +/- 7.18 0.004% * 0.4226% (0.99 0.02 0.02) = 0.000% HN GLU- 98 - HG3 GLN 49 22.21 +/- 4.22 0.011% * 0.0577% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLN 49 22.70 +/- 1.14 0.006% * 0.0844% (0.20 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLN 49 36.01 +/- 7.61 0.002% * 0.1186% (0.28 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 1 structures by 0.11 A, kept. Peak 2115 (8.39, 5.22, 53.19 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 6.93, residual support = 173.0: O HN LEU 50 - HA LEU 50 2.92 +/- 0.01 99.994% * 99.7414% (0.96 10.0 6.93 173.04) = 100.000% kept HN VAL 4 - HA LEU 50 16.36 +/- 0.80 0.003% * 0.0828% (0.80 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HA LEU 50 23.82 +/- 4.84 0.001% * 0.0710% (0.68 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA LEU 50 34.12 +/- 8.77 0.002% * 0.0463% (0.45 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA LEU 50 48.01 +/-12.48 0.000% * 0.0585% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2116 (9.78, 5.22, 53.19 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 7.11, residual support = 106.1: O HN PHE 51 - HA LEU 50 2.21 +/- 0.03 100.000% *100.0000% (0.96 10.0 7.11 106.10) = 100.000% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2117 (6.91, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.611, support = 4.49, residual support = 19.7: HN GLY 59 - HB2 LEU 50 3.67 +/- 1.23 73.099% * 85.1086% (0.64 4.59 19.00) = 94.233% kept QD TYR 77 - HB2 LEU 50 4.70 +/- 0.35 26.639% * 14.2914% (0.17 2.83 31.58) = 5.766% kept QD TYR 22 - HB2 LEU 50 10.71 +/- 0.91 0.250% * 0.1575% (0.27 0.02 0.02) = 0.001% HD22 ASN 88 - HB2 LEU 50 17.71 +/- 2.50 0.013% * 0.4425% (0.76 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2118 (8.38, 1.84, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 7.69, residual support = 173.0: O HN LEU 50 - HB2 LEU 50 2.96 +/- 0.30 99.956% * 99.7344% (0.87 10.0 7.69 173.04) = 100.000% kept HN THR 11 - HB2 LEU 50 12.48 +/- 1.42 0.035% * 0.0199% (0.17 1.0 0.02 0.02) = 0.000% HN VAL 4 - HB2 LEU 50 15.64 +/- 0.77 0.006% * 0.0971% (0.85 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HB2 LEU 50 34.44 +/- 8.10 0.002% * 0.0691% (0.60 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HB2 LEU 50 23.92 +/- 4.36 0.001% * 0.0451% (0.39 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 LEU 50 48.39 +/-12.00 0.000% * 0.0343% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2119 (6.92, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.39, support = 3.16, residual support = 20.5: HN GLY 59 - HB3 LEU 50 3.49 +/- 0.71 83.347% * 58.0168% (0.39 3.25 19.00) = 87.800% kept QD TYR 77 - HB3 LEU 50 4.84 +/- 0.41 16.492% * 40.7370% (0.36 2.49 31.58) = 12.199% kept QD TYR 22 - HB3 LEU 50 10.85 +/- 1.01 0.154% * 0.4511% (0.50 0.02 0.02) = 0.001% HD22 ASN 88 - HB3 LEU 50 17.74 +/- 2.27 0.007% * 0.7950% (0.88 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2120 (8.37, 1.06, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.762, support = 7.6, residual support = 173.0: O HN LEU 50 - HB3 LEU 50 2.80 +/- 0.20 99.974% * 99.6558% (0.76 10.0 7.60 173.04) = 100.000% kept HN THR 11 - HB3 LEU 50 12.50 +/- 1.49 0.019% * 0.0431% (0.33 1.0 0.02 0.02) = 0.000% HN VAL 4 - HB3 LEU 50 15.87 +/- 0.94 0.004% * 0.1139% (0.87 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HB3 LEU 50 34.30 +/- 8.04 0.001% * 0.1030% (0.79 1.0 0.02 0.02) = 0.000% HN ASN 88 - HB3 LEU 50 18.51 +/- 1.44 0.001% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HB3 LEU 50 23.81 +/- 4.68 0.001% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 LEU 50 48.24 +/-12.00 0.000% * 0.0201% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 LEU 50 36.89 +/- 8.47 0.000% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2121 (9.79, 1.06, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.533, support = 7.11, residual support = 106.1: HN PHE 51 - HB3 LEU 50 4.31 +/- 0.19 100.000% *100.0000% (0.53 7.11 106.10) = 100.000% kept Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2122 (6.92, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.412, support = 6.68, residual support = 31.4: QD TYR 77 - HG LEU 50 2.56 +/- 0.53 96.191% * 70.7458% (0.41 6.74 31.58) = 98.449% kept HN GLY 59 - HG LEU 50 5.22 +/- 0.75 3.767% * 28.4559% (0.45 2.49 19.00) = 1.551% kept QD TYR 22 - HG LEU 50 10.68 +/- 0.81 0.041% * 0.2890% (0.57 0.02 0.02) = 0.000% HD22 ASN 88 - HG LEU 50 19.40 +/- 2.56 0.002% * 0.5093% (1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2123 (7.61, 1.26, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 0.02, residual support = 29.0: HN TYR 77 - HG LEU 50 5.92 +/- 0.45 89.042% * 24.8409% (0.84 0.02 31.58) = 91.909% kept HN ASP- 75 - HG LEU 50 9.03 +/- 0.50 7.291% * 19.2389% (0.65 0.02 0.02) = 5.828% kept HE21 GLN 56 - HG LEU 50 10.57 +/- 1.19 3.413% * 14.4760% (0.49 0.02 0.02) = 2.053% kept HD21 ASN 88 - HG LEU 50 19.22 +/- 2.62 0.106% * 25.7973% (0.87 0.02 0.02) = 0.114% HN PHE 16 - HG LEU 50 17.84 +/- 1.27 0.148% * 15.6469% (0.53 0.02 0.02) = 0.096% Distance limit 4.43 A violated in 16 structures by 1.38 A, eliminated. Peak unassigned. Peak 2124 (8.37, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 7.18, residual support = 173.0: HN LEU 50 - HG LEU 50 4.61 +/- 0.13 99.585% * 99.0476% (0.87 7.18 173.04) = 99.999% kept HN VAL 4 - HG LEU 50 14.69 +/- 0.80 0.104% * 0.3150% (0.99 0.02 0.02) = 0.000% HN THR 11 - HG LEU 50 13.29 +/- 1.21 0.211% * 0.1193% (0.38 0.02 0.02) = 0.000% HN ASP- 104 - HG LEU 50 35.10 +/- 9.33 0.059% * 0.2851% (0.90 0.02 0.02) = 0.000% HN GLU- 98 - HG LEU 50 25.10 +/- 5.14 0.012% * 0.0793% (0.25 0.02 0.02) = 0.000% HN ASN 88 - HG LEU 50 20.29 +/- 1.34 0.016% * 0.0490% (0.15 0.02 0.02) = 0.000% HN ASP- 105 - HG LEU 50 37.62 +/- 9.76 0.010% * 0.0490% (0.15 0.02 0.02) = 0.000% HN ARG+ 110 - HG LEU 50 48.91 +/-12.94 0.003% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.21 A, kept. Peak 2125 (8.80, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 6.19, residual support = 11.0: HN ARG+ 78 - HG LEU 50 3.63 +/- 0.52 99.683% * 99.9100% (1.00 6.19 11.00) = 100.000% kept HN THR 62 - HG LEU 50 11.97 +/- 1.81 0.317% * 0.0900% (0.28 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.03 A, kept. Peak 2126 (9.24, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.952, support = 0.02, residual support = 7.27: HN HIS 80 - HG LEU 50 5.95 +/- 0.59 83.144% * 37.9967% (0.98 0.02 8.43) = 86.121% kept HN GLY 76 - HG LEU 50 8.19 +/- 0.46 13.307% * 29.6247% (0.76 0.02 0.02) = 10.746% kept HN ASP- 6 - HG LEU 50 10.21 +/- 0.73 3.549% * 32.3786% (0.84 0.02 0.02) = 3.132% kept Distance limit 4.84 A violated in 13 structures by 0.93 A, kept. Peak 2127 (9.78, 1.26, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 8.55, residual support = 106.1: HN PHE 51 - HG LEU 50 3.02 +/- 0.49 100.000% *100.0000% (0.99 8.55 106.10) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.04 A, kept. Peak 2128 (9.78, 1.84, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 7.11, residual support = 106.1: HN PHE 51 - HB2 LEU 50 4.22 +/- 0.14 100.000% *100.0000% (0.87 7.11 106.10) = 100.000% kept Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 2129 (9.24, 5.22, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.974, support = 4.1, residual support = 8.43: HN HIS 80 - HA LEU 50 3.48 +/- 0.41 99.649% * 99.2107% (0.97 4.10 8.43) = 99.999% kept HN GLY 76 - HA LEU 50 9.78 +/- 0.26 0.257% * 0.3771% (0.76 0.02 0.02) = 0.001% HN ASP- 6 - HA LEU 50 11.55 +/- 0.45 0.093% * 0.4122% (0.83 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2130 (8.37, 0.86, 25.69 ppm): 16 chemical-shift based assignments, quality = 0.863, support = 6.78, residual support = 171.8: HN LEU 50 - QD1 LEU 50 4.41 +/- 0.20 87.926% * 93.3458% (0.87 6.81 173.04) = 99.304% kept HN VAL 4 - QD1 LEU 68 6.42 +/- 0.47 10.401% * 5.5103% (0.22 1.62 0.02) = 0.693% kept HN VAL 4 - QD1 LEU 50 11.55 +/- 0.93 0.334% * 0.3132% (0.99 0.02 0.02) = 0.001% HN LEU 50 - QD1 LEU 68 10.14 +/- 0.64 0.664% * 0.0596% (0.19 0.02 0.02) = 0.000% HN ASP- 104 - QD1 LEU 50 29.30 +/- 7.34 0.098% * 0.2834% (0.90 0.02 0.02) = 0.000% HN THR 11 - QD1 LEU 50 12.23 +/- 1.13 0.232% * 0.1186% (0.38 0.02 0.02) = 0.000% HN THR 11 - QD1 LEU 68 12.46 +/- 0.85 0.200% * 0.0258% (0.08 0.02 0.02) = 0.000% HN GLU- 98 - QD1 LEU 50 20.94 +/- 4.25 0.019% * 0.0788% (0.25 0.02 0.02) = 0.000% HN ASN 88 - QD1 LEU 50 17.67 +/- 1.13 0.024% * 0.0487% (0.15 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 50 31.41 +/- 7.71 0.023% * 0.0487% (0.15 0.02 0.02) = 0.000% HN ARG+ 110 - QD1 LEU 50 40.79 +/-10.49 0.015% * 0.0553% (0.18 0.02 0.02) = 0.000% HN GLU- 98 - QD1 LEU 68 19.25 +/- 4.48 0.038% * 0.0171% (0.05 0.02 0.02) = 0.000% HN ASP- 104 - QD1 LEU 68 26.91 +/- 6.29 0.007% * 0.0616% (0.19 0.02 0.02) = 0.000% HN ASN 88 - QD1 LEU 68 18.81 +/- 0.84 0.015% * 0.0106% (0.03 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 68 29.04 +/- 6.55 0.003% * 0.0106% (0.03 0.02 0.02) = 0.000% HN ARG+ 110 - QD1 LEU 68 38.58 +/- 8.82 0.002% * 0.0120% (0.04 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.04 A, kept. Peak 2131 (4.82, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.371, support = 5.3, residual support = 60.3: HA GLN 49 - HB2 LEU 50 4.57 +/- 0.22 37.579% * 87.4683% (0.43 5.85 71.73) = 81.747% kept HA ILE 79 - HB2 LEU 50 4.04 +/- 0.99 62.258% * 11.7882% (0.12 2.84 9.28) = 18.252% kept HA THR 10 - HB2 LEU 50 11.32 +/- 1.53 0.139% * 0.2305% (0.33 0.02 0.02) = 0.001% HA ASN 12 - HB2 LEU 50 15.28 +/- 1.08 0.024% * 0.5129% (0.73 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2132 (4.81, 1.06, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.811, support = 5.89, residual support = 71.7: HA GLN 49 - HB3 LEU 50 4.43 +/- 0.22 99.937% * 99.8622% (0.81 5.89 71.73) = 100.000% kept HA ASN 12 - HB3 LEU 50 15.30 +/- 1.02 0.063% * 0.1378% (0.33 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2133 (4.89, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.839, support = 0.02, residual support = 0.02: HA GLU- 60 - HG LEU 50 7.70 +/- 1.32 81.845% * 60.5393% (0.87 0.02 0.02) = 95.840% kept HA ASP- 54 - HG LEU 50 10.43 +/- 0.77 17.063% * 10.7685% (0.15 0.02 0.02) = 3.554% kept HA ASP- 83 - HG LEU 50 16.84 +/- 0.61 1.093% * 28.6922% (0.41 0.02 0.02) = 0.606% kept Distance limit 3.89 A violated in 20 structures by 3.50 A, eliminated. Peak unassigned. Peak 2134 (4.42, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.564, support = 2.95, residual support = 31.3: HA TYR 77 - HG LEU 50 4.52 +/- 0.42 84.254% * 84.8457% (0.57 3.00 31.58) = 97.884% kept HA1 GLY 59 - HG LEU 50 6.46 +/- 1.17 13.971% * 11.0053% (0.45 0.49 19.00) = 2.105% kept HA GLN 56 - HG LEU 50 9.23 +/- 0.82 1.691% * 0.4107% (0.41 0.02 0.02) = 0.010% HA SER 103 - HG LEU 50 33.58 +/- 8.90 0.058% * 0.9642% (0.97 0.02 0.02) = 0.001% HB THR 42 - HG LEU 50 21.69 +/- 0.83 0.008% * 0.7635% (0.76 0.02 0.02) = 0.000% HA TYR 107 - HG LEU 50 42.68 +/-11.40 0.004% * 0.9793% (0.98 0.02 0.02) = 0.000% HA MET 102 - HG LEU 50 31.91 +/- 7.58 0.014% * 0.1352% (0.14 0.02 0.02) = 0.000% HA SER 113 - HG LEU 50 57.18 +/-13.68 0.001% * 0.8960% (0.90 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.07 A, kept. Peak 2135 (3.32, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.75, residual support = 31.6: T QB TYR 77 - HG LEU 50 2.61 +/- 0.52 99.458% * 99.7847% (1.00 10.00 4.75 31.58) = 100.000% kept HB2 HIS 80 - HG LEU 50 7.67 +/- 0.75 0.275% * 0.0566% (0.57 1.00 0.02 8.43) = 0.000% HA ARG+ 74 - HG LEU 50 8.14 +/- 0.49 0.169% * 0.0607% (0.61 1.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HG LEU 50 9.81 +/- 1.07 0.099% * 0.0980% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 2136 (3.10, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.1, residual support = 7.75: T HA VAL 73 - HG LEU 50 3.90 +/- 0.73 99.943% * 99.9771% (0.76 10.00 2.10 7.75) = 100.000% kept HB2 ASN 12 - HG LEU 50 16.44 +/- 1.97 0.057% * 0.0229% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 2 structures by 0.40 A, kept. Peak 2137 (2.98, 1.26, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 0.935, residual support = 6.62: HB2 ASP- 52 - HG LEU 50 4.23 +/- 0.46 99.146% * 86.2321% (0.69 1.00 0.94 6.63) = 99.982% kept T HG2 MET 26 - HG LEU 50 14.24 +/- 1.38 0.111% * 5.9743% (0.22 10.00 0.02 0.02) = 0.008% HB2 ASP- 55 - HG LEU 50 11.40 +/- 1.07 0.496% * 0.8282% (0.31 1.00 0.02 0.02) = 0.005% HD3 ARG+ 47 - HG LEU 50 12.96 +/- 1.41 0.155% * 1.3062% (0.49 1.00 0.02 0.02) = 0.002% HE2 LYS+ 32 - HG LEU 50 15.05 +/- 1.09 0.068% * 2.5384% (0.95 1.00 0.02 0.02) = 0.002% HB3 PHE 91 - HG LEU 50 20.57 +/- 3.38 0.018% * 2.5897% (0.97 1.00 0.02 0.02) = 0.001% HB2 TYR 100 - HG LEU 50 29.20 +/- 6.58 0.007% * 0.5310% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.15 A, kept. Peak 2138 (0.71, 1.26, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 3.04, residual support = 8.79: T QD1 ILE 79 - HG LEU 50 3.75 +/- 0.87 66.471% * 50.0905% (1.00 10.00 3.00 9.28) = 67.713% kept T QG2 VAL 73 - HG LEU 50 4.50 +/- 1.05 31.905% * 49.7577% (0.99 10.00 3.13 7.75) = 32.286% kept QD1 LEU 57 - HG LEU 50 7.60 +/- 0.76 1.409% * 0.0501% (1.00 1.00 0.02 15.19) = 0.001% QG1 VAL 82 - HG LEU 50 11.47 +/- 0.78 0.091% * 0.0345% (0.69 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 50 13.22 +/- 0.64 0.032% * 0.0501% (1.00 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 50 11.35 +/- 1.24 0.092% * 0.0172% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 5 structures by 0.52 A, kept. Peak 2139 (0.76, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.77, residual support = 2.25: QG2 ILE 48 - HB3 LEU 50 4.34 +/- 1.21 77.189% * 57.0208% (0.43 1.98 2.43) = 82.559% kept QD1 LEU 61 - HB3 LEU 50 6.55 +/- 1.97 22.164% * 41.9361% (0.83 0.75 1.41) = 17.434% kept QG2 THR 10 - HB3 LEU 50 10.46 +/- 1.25 0.326% * 0.5571% (0.41 0.02 0.02) = 0.003% QD2 LEU 35 - HB3 LEU 50 10.42 +/- 1.46 0.321% * 0.4860% (0.36 0.02 0.02) = 0.003% Distance limit 3.57 A violated in 0 structures by 0.26 A, kept. Peak 2140 (4.91, 0.86, 25.69 ppm): 2 chemical-shift based assignments, quality = 0.522, support = 0.02, residual support = 0.02: HA GLU- 60 - QD1 LEU 50 5.76 +/- 1.21 95.351% * 82.1469% (0.53 0.02 0.02) = 98.951% kept HA GLU- 60 - QD1 LEU 68 9.95 +/- 1.46 4.649% * 17.8531% (0.11 0.02 0.02) = 1.049% kept Distance limit 4.34 A violated in 14 structures by 1.44 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2141 (1.75, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 3.38, residual support = 48.0: QB ARG+ 78 - HB3 PHE 51 4.14 +/- 1.39 98.848% * 96.9354% (0.98 3.38 48.04) = 99.995% kept QD1 LEU 71 - HB3 PHE 51 12.42 +/- 1.03 0.348% * 0.5735% (0.98 0.02 0.02) = 0.002% HB3 LEU 71 - HB3 PHE 51 12.88 +/- 1.16 0.386% * 0.5155% (0.88 0.02 0.02) = 0.002% HB2 LEU 61 - HB3 PHE 51 14.24 +/- 1.14 0.315% * 0.2363% (0.40 0.02 0.02) = 0.001% HD2 LYS+ 34 - HB3 PHE 51 21.43 +/- 0.96 0.015% * 0.4986% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 PHE 51 18.27 +/- 2.29 0.049% * 0.1280% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB3 PHE 51 18.36 +/- 1.84 0.025% * 0.1433% (0.25 0.02 0.02) = 0.000% HB2 LEU 37 - HB3 PHE 51 23.64 +/- 1.08 0.009% * 0.3948% (0.67 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 PHE 51 42.32 +/-12.43 0.005% * 0.5748% (0.98 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 5 structures by 0.66 A, kept. Peak 2142 (1.44, 2.71, 43.16 ppm): 8 chemical-shift based assignments, quality = 0.851, support = 3.05, residual support = 71.9: HB3 LYS+ 58 - HB3 PHE 51 5.75 +/- 0.68 27.083% * 56.5341% (0.98 3.96 80.67) = 50.785% kept HG2 ARG+ 78 - HB3 PHE 51 5.84 +/- 1.68 41.380% * 19.4991% (0.82 1.63 48.04) = 26.763% kept HG2 LYS+ 58 - HB3 PHE 51 6.08 +/- 0.99 29.080% * 23.2713% (0.60 2.68 80.67) = 22.446% kept HG12 ILE 79 - HB3 PHE 51 9.17 +/- 1.35 2.096% * 0.0502% (0.17 0.02 20.26) = 0.003% QB ALA 13 - HB3 PHE 51 14.98 +/- 1.85 0.176% * 0.2081% (0.71 0.02 0.02) = 0.001% HG13 ILE 9 - HB3 PHE 51 15.16 +/- 1.83 0.101% * 0.2645% (0.91 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB3 PHE 51 17.32 +/- 1.71 0.033% * 0.1285% (0.44 0.02 0.02) = 0.000% QB ALA 65 - HB3 PHE 51 17.44 +/- 2.32 0.051% * 0.0442% (0.15 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.03 A, kept. Peak 2143 (4.33, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.556, support = 2.96, residual support = 8.96: HA ASP- 55 - HB3 PHE 51 4.25 +/- 1.60 98.093% * 93.8587% (0.56 2.96 8.96) = 99.984% kept HA ASP- 75 - HB3 PHE 51 12.36 +/- 1.03 0.888% * 0.8979% (0.79 0.02 0.02) = 0.009% HA LYS+ 69 - HB3 PHE 51 15.31 +/- 0.84 0.228% * 1.1189% (0.98 0.02 0.02) = 0.003% HA LYS+ 66 - HB3 PHE 51 19.49 +/- 1.87 0.095% * 1.0991% (0.96 0.02 0.02) = 0.001% HA VAL 82 - HB3 PHE 51 14.05 +/- 0.79 0.439% * 0.2219% (0.19 0.02 0.02) = 0.001% HA ASN 29 - HB3 PHE 51 18.93 +/- 1.07 0.067% * 1.0607% (0.93 0.02 0.02) = 0.001% HA ALA 65 - HB3 PHE 51 20.39 +/- 2.27 0.089% * 0.6801% (0.60 0.02 0.02) = 0.001% HB2 SER 67 - HB3 PHE 51 18.95 +/- 1.18 0.065% * 0.3825% (0.34 0.02 0.02) = 0.000% HA SER 95 - HB3 PHE 51 23.97 +/- 5.53 0.036% * 0.6801% (0.60 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 5 structures by 0.87 A, kept. Peak 2144 (4.33, 2.94, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.761, support = 1.71, residual support = 8.96: HA ASP- 55 - HB2 PHE 51 4.60 +/- 1.71 96.013% * 92.9034% (0.76 1.71 8.96) = 99.954% kept HA ASP- 75 - HB2 PHE 51 12.31 +/- 1.14 2.046% * 1.3114% (0.92 0.02 0.02) = 0.030% HA VAL 82 - HB2 PHE 51 13.71 +/- 1.15 1.053% * 0.5100% (0.36 0.02 0.02) = 0.006% HA LYS+ 69 - HB2 PHE 51 15.18 +/- 0.96 0.361% * 1.2187% (0.85 0.02 0.02) = 0.005% HA ASN 29 - HB2 PHE 51 18.59 +/- 1.45 0.146% * 1.0385% (0.73 0.02 0.02) = 0.002% HA SER 95 - HB2 PHE 51 23.85 +/- 5.39 0.110% * 1.1350% (0.79 0.02 0.02) = 0.001% HA LYS+ 66 - HB2 PHE 51 19.25 +/- 1.85 0.090% * 1.1350% (0.79 0.02 0.02) = 0.001% HA ALA 65 - HB2 PHE 51 20.14 +/- 2.33 0.066% * 0.5100% (0.36 0.02 0.02) = 0.000% HB2 SER 67 - HB2 PHE 51 18.71 +/- 1.36 0.115% * 0.2380% (0.17 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 7 structures by 0.90 A, kept. Peak 2145 (2.71, 2.94, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.852, support = 5.0, residual support = 160.4: O HB3 PHE 51 - HB2 PHE 51 1.75 +/- 0.00 100.000% * 99.8234% (0.85 10.0 5.00 160.38) = 100.000% kept HB2 ASP- 93 - HB2 PHE 51 22.56 +/- 4.57 0.000% * 0.1091% (0.93 1.0 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 PHE 51 22.33 +/- 1.11 0.000% * 0.0675% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 2146 (3.42, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.502, support = 9.09, residual support = 153.5: T HA LEU 57 - HA PHE 51 3.22 +/- 0.63 100.000% *100.0000% (0.50 10.00 9.09 153.48) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.03 A, kept. Peak 2147 (1.42, 5.14, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 7.64, residual support = 80.7: T HG2 LYS+ 58 - HA PHE 51 3.55 +/- 0.85 42.336% * 64.6799% (0.92 10.00 5.30 80.67) = 57.913% kept HB3 LYS+ 58 - HA PHE 51 3.31 +/- 0.70 56.727% * 35.0796% (0.92 1.00 10.85 80.67) = 42.086% kept HG2 ARG+ 78 - HA PHE 51 7.42 +/- 1.17 0.788% * 0.0117% (0.17 1.00 0.02 48.04) = 0.000% HB2 ARG+ 74 - HA PHE 51 10.85 +/- 0.93 0.052% * 0.0207% (0.29 1.00 0.02 0.02) = 0.000% QB ALA 13 - HA PHE 51 15.71 +/- 1.83 0.013% * 0.0601% (0.86 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA PHE 51 12.14 +/- 1.65 0.058% * 0.0105% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA PHE 51 15.36 +/- 1.61 0.007% * 0.0670% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 65 - HA PHE 51 15.97 +/- 2.30 0.008% * 0.0537% (0.76 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HA PHE 51 15.65 +/- 1.62 0.011% * 0.0167% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2148 (6.71, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.579, support = 5.15, residual support = 160.4: QD PHE 51 - HA PHE 51 2.73 +/- 0.35 99.983% * 99.4287% (0.58 5.15 160.38) = 100.000% kept QD TYR 5 - HA PHE 51 12.03 +/- 0.45 0.017% * 0.5713% (0.86 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2149 (6.87, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.706, support = 0.831, residual support = 22.7: HE22 GLN 56 - HA PHE 51 7.83 +/- 1.14 15.989% * 90.8139% (0.95 1.05 25.39) = 65.296% kept QE TYR 77 - HA PHE 51 5.55 +/- 0.63 84.011% * 9.1861% (0.24 0.42 17.75) = 34.704% kept Distance limit 4.27 A violated in 14 structures by 1.13 A, kept. Peak 2150 (8.25, 5.14, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.881, support = 5.12, residual support = 42.9: O HN ASP- 52 - HA PHE 51 2.22 +/- 0.05 99.998% * 99.7137% (0.88 10.0 5.12 42.94) = 100.000% kept HN ASP- 70 - HA PHE 51 15.21 +/- 0.75 0.001% * 0.0865% (0.76 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA PHE 51 20.91 +/- 2.98 0.000% * 0.1042% (0.92 1.0 0.02 0.02) = 0.000% HN THR 111 - HA PHE 51 52.26 +/-14.46 0.000% * 0.0742% (0.66 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA PHE 51 22.85 +/- 3.99 0.000% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2151 (9.49, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.936, support = 9.0, residual support = 80.7: HN LYS+ 58 - HA PHE 51 2.96 +/- 0.64 99.977% * 99.9370% (0.94 9.00 80.67) = 100.000% kept HN THR 10 - HA PHE 51 13.60 +/- 1.76 0.023% * 0.0630% (0.27 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2152 (9.77, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.729, support = 7.04, residual support = 160.4: O HN PHE 51 - HA PHE 51 2.93 +/- 0.00 100.000% *100.0000% (0.73 10.0 7.04 160.38) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2153 (6.71, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 5.13, residual support = 160.4: O T QD PHE 51 - HB2 PHE 51 2.45 +/- 0.16 99.992% * 99.8524% (0.58 10.0 10.00 5.13 160.38) = 100.000% kept QD TYR 5 - HB2 PHE 51 12.66 +/- 1.20 0.008% * 0.1476% (0.85 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2154 (7.02, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 3.83, residual support = 160.4: T QE PHE 51 - HB2 PHE 51 4.47 +/- 0.04 97.682% * 99.9837% (0.90 10.00 3.83 160.38) = 100.000% kept HD2 HIS 80 - HB2 PHE 51 8.72 +/- 1.02 2.318% * 0.0163% (0.15 1.00 0.02 23.68) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2155 (8.25, 2.94, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 5.17, residual support = 41.5: HN ASP- 52 - HB2 PHE 51 3.95 +/- 0.60 77.350% * 86.2323% (0.69 5.25 42.94) = 95.877% kept HN ASP- 55 - HB2 PHE 51 5.21 +/- 1.23 22.620% * 12.6803% (0.17 3.20 8.96) = 4.123% kept HN ASP- 70 - HB2 PHE 51 16.82 +/- 1.01 0.021% * 0.4364% (0.92 0.02 0.02) = 0.000% HN ASP- 90 - HB2 PHE 51 20.63 +/- 2.93 0.008% * 0.4482% (0.94 0.02 0.02) = 0.000% HN THR 111 - HB2 PHE 51 51.62 +/-14.89 0.000% * 0.2027% (0.43 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2156 (8.80, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.948, support = 4.29, residual support = 48.0: HN ARG+ 78 - HB2 PHE 51 4.83 +/- 1.25 99.827% * 99.8701% (0.95 4.29 48.04) = 100.000% kept HN THR 62 - HB2 PHE 51 14.96 +/- 1.92 0.173% * 0.1299% (0.26 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 2 structures by 0.44 A, kept. Peak 2157 (9.77, 2.94, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 7.18, residual support = 160.4: O HN PHE 51 - HB2 PHE 51 2.93 +/- 0.61 100.000% *100.0000% (0.73 10.0 7.18 160.38) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2158 (6.71, 2.71, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.596, support = 5.15, residual support = 160.4: O T QD PHE 51 - HB3 PHE 51 2.46 +/- 0.15 99.995% * 99.8524% (0.60 10.0 10.00 5.15 160.38) = 100.000% kept QD TYR 5 - HB3 PHE 51 12.77 +/- 0.85 0.005% * 0.1476% (0.88 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2159 (8.25, 2.71, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.692, support = 4.99, residual support = 41.6: HN ASP- 52 - HB3 PHE 51 3.85 +/- 0.25 72.674% * 89.1046% (0.71 5.10 42.94) = 96.055% kept HN ASP- 55 - HB3 PHE 51 4.90 +/- 1.16 27.308% * 9.7382% (0.17 2.31 8.96) = 3.945% kept HN ASP- 70 - HB3 PHE 51 17.00 +/- 0.90 0.013% * 0.4645% (0.95 0.02 0.02) = 0.000% HN ASP- 90 - HB3 PHE 51 20.85 +/- 2.86 0.004% * 0.4770% (0.97 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 51 52.14 +/-14.88 0.001% * 0.2158% (0.44 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.02 A, kept. Peak 2160 (9.78, 2.71, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.948, support = 7.04, residual support = 160.4: O HN PHE 51 - HB3 PHE 51 3.17 +/- 0.55 100.000% *100.0000% (0.95 10.0 7.04 160.38) = 100.000% kept Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2164 (7.85, 3.76, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.348, support = 3.14, residual support = 16.5: O HN GLY 53 - HA2 GLY 53 2.84 +/- 0.12 40.428% * 93.1915% (0.38 10.0 2.91 15.36) = 90.743% kept O HN GLY 40 - HA2 GLY 40 2.65 +/- 0.24 59.567% * 6.4522% (0.03 10.0 5.41 28.16) = 9.257% kept HN VAL 97 - HA2 GLY 40 19.34 +/- 5.39 0.005% * 0.0473% (0.19 1.0 0.02 0.02) = 0.000% HN VAL 97 - HA2 GLY 53 30.39 +/- 5.95 0.000% * 0.1756% (0.72 1.0 0.02 0.02) = 0.000% HN GLY 53 - HA2 GLY 40 27.72 +/- 1.32 0.000% * 0.0251% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 40 - HA2 GLY 53 27.79 +/- 1.35 0.000% * 0.0240% (0.10 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 53 74.07 +/-16.60 0.000% * 0.0665% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 61.47 +/-13.02 0.000% * 0.0179% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2165 (8.30, 3.76, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.292, support = 3.59, residual support = 34.6: HN ASP- 55 - HA2 GLY 53 4.89 +/- 0.25 31.658% * 64.7549% (0.41 3.08 17.35) = 62.486% kept HN VAL 39 - HA2 GLY 40 4.62 +/- 0.24 45.114% * 21.5476% (0.08 5.24 79.78) = 29.630% kept HN GLN 56 - HA2 GLY 53 5.20 +/- 0.37 22.798% * 11.3419% (0.16 1.37 2.10) = 7.881% kept HN MET 102 - HA2 GLY 40 23.72 +/- 7.51 0.360% * 0.1959% (0.19 0.02 0.02) = 0.002% HN SER 103 - HA2 GLY 40 25.26 +/- 7.03 0.039% * 0.1373% (0.13 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 53 39.06 +/- 9.50 0.010% * 0.5101% (0.50 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 53 37.11 +/- 8.75 0.004% * 0.7279% (0.71 0.02 0.02) = 0.000% HN LEU 28 - HA2 GLY 53 20.55 +/- 1.79 0.007% * 0.2533% (0.25 0.02 0.02) = 0.000% HN LEU 28 - HA2 GLY 40 19.74 +/- 0.76 0.007% * 0.0682% (0.07 0.02 0.02) = 0.000% HN VAL 39 - HA2 GLY 53 25.82 +/- 1.31 0.001% * 0.3053% (0.30 0.02 0.02) = 0.000% HN ASP- 55 - HA2 GLY 40 28.42 +/- 1.43 0.001% * 0.1132% (0.11 0.02 0.02) = 0.000% HN GLN 56 - HA2 GLY 40 27.48 +/- 1.37 0.001% * 0.0445% (0.04 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2166 (7.84, 4.01, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 2.91, residual support = 15.4: O HN GLY 53 - HA1 GLY 53 2.32 +/- 0.08 100.000% * 99.8740% (0.59 10.0 2.91 15.36) = 100.000% kept HN VAL 97 - HA1 GLY 53 29.57 +/- 5.89 0.000% * 0.1042% (0.61 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 53 73.45 +/-16.64 0.000% * 0.0218% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2168 (4.85, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 2.63, residual support = 42.5: O HA ASP- 54 - HB3 ASP- 54 2.74 +/- 0.19 99.993% * 99.6887% (0.17 10.0 2.63 42.48) = 100.000% kept HA ILE 79 - HB3 ASP- 54 14.36 +/- 0.84 0.006% * 0.1078% (0.19 1.0 0.02 0.02) = 0.000% HA THR 10 - HB3 ASP- 54 20.60 +/- 1.68 0.001% * 0.0937% (0.16 1.0 0.02 0.02) = 0.000% HA ASN 12 - HB3 ASP- 54 22.49 +/- 2.04 0.000% * 0.0444% (0.08 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 24.96 +/- 0.97 0.000% * 0.0655% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2169 (4.85, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.149, support = 2.31, residual support = 42.5: O HA ASP- 54 - HB2 ASP- 54 2.91 +/- 0.21 99.989% * 99.6008% (0.15 10.0 2.31 42.48) = 100.000% kept HA ILE 79 - HB2 ASP- 54 14.35 +/- 0.86 0.008% * 0.1230% (0.18 1.0 0.02 0.02) = 0.000% HA THR 10 - HB2 ASP- 54 20.31 +/- 1.81 0.001% * 0.1359% (0.20 1.0 0.02 0.02) = 0.000% HA ASN 12 - HB2 ASP- 54 21.92 +/- 2.07 0.001% * 0.0887% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HB2 ASP- 54 24.55 +/- 0.97 0.000% * 0.0515% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2170 (8.07, 2.88, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.185, support = 3.94, residual support = 42.5: O HN ASP- 54 - HB2 ASP- 54 3.71 +/- 0.12 99.477% * 99.6457% (0.18 10.0 3.94 42.48) = 100.000% kept HN THR 106 - HB2 ASP- 54 45.78 +/-13.70 0.511% * 0.0220% (0.04 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB2 ASP- 54 18.53 +/- 1.91 0.009% * 0.0417% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB2 ASP- 54 26.16 +/- 1.09 0.001% * 0.1101% (0.20 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 54 26.83 +/- 4.22 0.001% * 0.0719% (0.13 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 54 25.57 +/- 1.03 0.001% * 0.0629% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 54 64.07 +/-16.92 0.000% * 0.0457% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.13 A, kept. Peak 2171 (8.07, 2.45, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 4.57, residual support = 42.5: O HN ASP- 54 - HB3 ASP- 54 3.35 +/- 0.25 99.896% * 99.6457% (0.17 10.0 4.57 42.48) = 100.000% kept HN THR 106 - HB3 ASP- 54 46.06 +/-13.45 0.095% * 0.0220% (0.04 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 54 17.94 +/- 1.95 0.007% * 0.0417% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 54 25.95 +/- 1.00 0.001% * 0.1101% (0.18 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 27.40 +/- 4.11 0.000% * 0.0719% (0.12 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 54 25.57 +/- 1.00 0.001% * 0.0629% (0.10 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 54 64.29 +/-16.89 0.000% * 0.0457% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.04 A, kept. Peak 2172 (8.25, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 0.0199, residual support = 0.0199: HN ASP- 52 - HB3 ASP- 54 6.55 +/- 0.44 99.624% * 25.8306% (0.17 0.02 0.02) = 99.702% kept HN ASP- 70 - HB3 ASP- 54 19.73 +/- 2.03 0.195% * 22.4062% (0.15 0.02 0.02) = 0.169% HN THR 111 - HB3 ASP- 54 56.55 +/-16.53 0.130% * 19.2210% (0.13 0.02 0.02) = 0.097% HN ASP- 90 - HB3 ASP- 54 27.25 +/- 3.52 0.025% * 27.0045% (0.18 0.02 0.02) = 0.026% HN ASP- 93 - HB3 ASP- 54 29.27 +/- 4.79 0.026% * 5.5376% (0.04 0.02 0.02) = 0.006% Distance limit 3.74 A violated in 20 structures by 2.81 A, eliminated. Peak unassigned. Peak 2173 (2.39, 2.96, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 2.22, residual support = 28.8: O T HB3 ASP- 55 - HB2 ASP- 55 1.75 +/- 0.00 100.000% *100.0000% (0.93 10.0 10.00 2.22 28.84) = 100.000% kept Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 2174 (2.96, 2.40, 40.57 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 2.22, residual support = 28.8: O T HB2 ASP- 55 - HB3 ASP- 55 1.75 +/- 0.00 99.946% * 98.7225% (0.93 10.0 10.00 2.22 28.84) = 100.000% kept HB2 PHE 51 - HB3 ASP- 55 7.08 +/- 1.24 0.049% * 0.0761% (0.71 1.0 1.00 0.02 8.96) = 0.000% HE3 LYS+ 58 - HB3 ASP- 55 10.98 +/- 1.78 0.005% * 0.0524% (0.49 1.0 1.00 0.02 0.02) = 0.000% T HG2 MET 26 - HB3 ASP- 55 24.90 +/- 1.66 0.000% * 0.9422% (0.88 1.0 10.00 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 ASP- 55 23.68 +/- 4.79 0.000% * 0.0524% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 ASP- 55 47.65 +/-13.91 0.000% * 0.0798% (0.75 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB3 ASP- 55 23.39 +/- 1.46 0.000% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 55 27.56 +/- 1.70 0.000% * 0.0524% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2175 (8.25, 2.40, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 0.0199, residual support = 0.0199: HN ASP- 52 - HB3 ASP- 55 7.11 +/- 1.00 99.682% * 24.6383% (0.75 0.02 0.02) = 99.644% kept HN ASP- 70 - HB3 ASP- 55 21.39 +/- 1.72 0.146% * 28.4038% (0.86 0.02 0.02) = 0.169% HN ASP- 90 - HB3 ASP- 55 23.67 +/- 3.95 0.126% * 30.7695% (0.94 0.02 0.02) = 0.157% HN THR 111 - HB3 ASP- 55 54.33 +/-16.37 0.046% * 16.1885% (0.49 0.02 0.02) = 0.030% Distance limit 3.93 A violated in 19 structures by 3.20 A, eliminated. Peak unassigned. Peak 2176 (8.26, 4.32, 56.10 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 4.05, residual support = 28.8: O HN ASP- 55 - HA ASP- 55 2.41 +/- 0.28 97.693% * 99.0103% (0.45 10.0 4.05 28.84) = 99.998% kept HN ASP- 52 - HA ASP- 55 5.12 +/- 0.72 1.307% * 0.0829% (0.37 1.0 0.02 0.02) = 0.001% HN ASP- 70 - HA LYS+ 66 5.75 +/- 0.93 0.990% * 0.0799% (0.36 1.0 0.02 13.87) = 0.001% HN ASP- 70 - HA ASN 29 13.03 +/- 0.80 0.006% * 0.0488% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 55 19.52 +/- 1.02 0.000% * 0.2089% (0.94 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 55 22.90 +/- 3.57 0.000% * 0.1688% (0.76 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASN 29 17.67 +/- 2.24 0.001% * 0.0394% (0.18 1.0 0.02 0.02) = 0.000% HN SER 103 - HA ASP- 55 36.67 +/- 9.84 0.000% * 0.0753% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA LYS+ 66 18.33 +/- 1.88 0.001% * 0.0317% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA ASN 29 19.40 +/- 0.93 0.000% * 0.0194% (0.09 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA LYS+ 66 21.78 +/- 2.11 0.000% * 0.0379% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA LYS+ 66 24.57 +/- 2.70 0.000% * 0.0646% (0.29 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA ASN 29 22.63 +/- 0.94 0.000% * 0.0231% (0.10 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 55 53.36 +/-16.09 0.000% * 0.0387% (0.17 1.0 0.02 0.02) = 0.000% HN SER 103 - HA ASN 29 26.82 +/- 5.80 0.000% * 0.0176% (0.08 1.0 0.02 0.02) = 0.000% HN SER 103 - HA LYS+ 66 30.79 +/- 7.56 0.000% * 0.0288% (0.13 1.0 0.02 0.02) = 0.000% HN THR 111 - HA LYS+ 66 49.58 +/-10.76 0.000% * 0.0148% (0.07 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASN 29 46.43 +/- 8.94 0.000% * 0.0090% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2177 (9.24, 4.32, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.877, support = 0.02, residual support = 0.02: HN HIS 80 - HA ASP- 55 10.84 +/- 1.35 47.099% * 21.7325% (1.00 0.02 0.02) = 65.603% kept HN GLY 76 - HA ASP- 55 13.82 +/- 1.60 12.382% * 19.5338% (0.90 0.02 0.02) = 15.502% kept HN HIS 80 - HA ASN 29 12.62 +/- 1.02 19.769% * 5.0771% (0.23 0.02 0.02) = 6.433% kept HN ASP- 6 - HA ASP- 55 16.79 +/- 1.53 3.368% * 20.6038% (0.94 0.02 0.02) = 4.448% kept HN HIS 80 - HA LYS+ 66 15.72 +/- 1.68 6.810% * 8.3164% (0.38 0.02 0.02) = 3.630% kept HN ASP- 6 - HA LYS+ 66 16.58 +/- 0.63 3.426% * 7.8845% (0.36 0.02 0.02) = 1.731% kept HN GLY 76 - HA LYS+ 66 17.31 +/- 1.00 2.804% * 7.4750% (0.34 0.02 0.02) = 1.344% kept HN ASP- 6 - HA ASN 29 17.61 +/- 0.88 2.521% * 4.8135% (0.22 0.02 0.02) = 0.778% kept HN GLY 76 - HA ASN 29 18.62 +/- 0.99 1.819% * 4.5635% (0.21 0.02 0.02) = 0.532% kept Distance limit 3.21 A violated in 20 structures by 6.12 A, eliminated. Peak unassigned. Peak 2178 (8.26, 2.96, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.419, support = 3.8, residual support = 28.8: O HN ASP- 55 - HB2 ASP- 55 3.29 +/- 0.16 98.147% * 99.4230% (0.42 10.0 3.80 28.84) = 99.998% kept HN ASP- 52 - HB2 ASP- 55 7.00 +/- 0.80 1.846% * 0.0832% (0.35 1.0 0.02 0.02) = 0.002% HN ASP- 70 - HB2 ASP- 55 21.40 +/- 1.64 0.002% * 0.2098% (0.88 1.0 0.02 0.02) = 0.000% HN SER 103 - HB2 ASP- 55 38.38 +/-10.15 0.004% * 0.0756% (0.32 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 55 24.55 +/- 3.92 0.001% * 0.1695% (0.71 1.0 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 55 54.60 +/-16.60 0.001% * 0.0388% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2179 (2.06, 4.40, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.77, support = 6.24, residual support = 234.1: O T HB2 GLN 56 - HA GLN 56 2.44 +/- 0.16 73.216% * 81.2664% (0.82 10.0 10.00 6.12 234.10) = 92.345% kept O T HG3 GLN 56 - HA GLN 56 3.09 +/- 0.49 26.719% * 18.4582% (0.19 10.0 10.00 7.77 234.10) = 7.655% kept HG3 GLN 49 - HA GLN 56 8.94 +/- 1.67 0.064% * 0.0207% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLN 56 19.29 +/- 1.09 0.000% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HA GLN 56 20.80 +/- 1.48 0.000% * 0.0664% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 56 22.55 +/- 1.21 0.000% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - HA GLN 56 19.03 +/- 1.18 0.000% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA GLN 56 24.43 +/- 4.81 0.000% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2180 (1.91, 4.40, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 7.08, residual support = 234.1: O T HB3 GLN 56 - HA GLN 56 2.95 +/- 0.18 99.958% * 98.5665% (0.72 10.0 10.00 7.08 234.10) = 100.000% kept QB GLU- 94 - HA GLN 56 21.43 +/- 5.30 0.021% * 0.1126% (0.83 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 33 - HA GLN 56 23.76 +/- 0.86 0.000% * 1.0191% (0.75 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLN 56 19.50 +/- 2.03 0.002% * 0.1134% (0.83 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA GLN 56 17.52 +/- 4.54 0.007% * 0.0225% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 56 14.95 +/- 1.34 0.007% * 0.0199% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HA GLN 56 19.53 +/- 2.57 0.002% * 0.0467% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HA GLN 56 29.59 +/- 7.28 0.001% * 0.0351% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLN 56 22.39 +/- 1.37 0.001% * 0.0467% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA GLN 56 22.04 +/- 1.30 0.001% * 0.0175% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2181 (8.30, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 6.69, residual support = 230.5: O HN GLN 56 - HA GLN 56 2.86 +/- 0.16 94.198% * 78.2943% (0.31 10.0 6.71 234.10) = 98.363% kept HN ASP- 55 - HA GLN 56 4.65 +/- 0.38 5.800% * 21.1611% (0.31 1.0 5.41 13.62) = 1.637% kept HN LEU 28 - HA GLN 56 20.31 +/- 1.18 0.001% * 0.1098% (0.44 1.0 0.02 0.02) = 0.000% HN MET 102 - HA GLN 56 34.50 +/- 7.67 0.000% * 0.2068% (0.83 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA GLN 56 23.51 +/- 1.18 0.000% * 0.1265% (0.51 1.0 0.02 0.02) = 0.000% HN SER 103 - HA GLN 56 36.44 +/- 8.21 0.000% * 0.1015% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2182 (8.59, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 8.87, residual support = 83.5: O HN LEU 57 - HA GLN 56 2.64 +/- 0.27 99.981% * 99.7212% (0.67 10.0 8.87 83.48) = 100.000% kept HN LEU 61 - HA GLN 56 12.89 +/- 0.70 0.008% * 0.0606% (0.41 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HA GLN 56 19.81 +/- 2.62 0.001% * 0.1178% (0.79 1.0 0.02 0.02) = 0.000% HN VAL 82 - HA GLN 56 14.66 +/- 0.76 0.004% * 0.0277% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HA GLN 56 23.32 +/- 5.58 0.005% * 0.0169% (0.11 1.0 0.02 0.02) = 0.000% HN MET 1 - HA GLN 56 29.78 +/- 2.86 0.000% * 0.0558% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 2183 (8.30, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.344, support = 5.04, residual support = 228.8: O HN GLN 56 - HB2 GLN 56 3.80 +/- 0.11 89.758% * 81.6722% (0.34 10.0 5.06 234.10) = 97.581% kept HN ASP- 55 - HB2 GLN 56 5.57 +/- 0.43 10.235% * 17.7597% (0.34 1.0 4.35 13.62) = 2.419% kept HN LEU 28 - HB2 GLN 56 20.32 +/- 1.50 0.004% * 0.1145% (0.48 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB2 GLN 56 24.80 +/- 1.07 0.001% * 0.1320% (0.56 1.0 0.02 0.02) = 0.000% HN MET 102 - HB2 GLN 56 35.47 +/- 7.42 0.001% * 0.2157% (0.91 1.0 0.02 0.02) = 0.000% HN SER 103 - HB2 GLN 56 37.49 +/- 7.96 0.001% * 0.1059% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.12 A, kept. Peak 2184 (8.59, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 6.92, residual support = 83.5: HN LEU 57 - HB2 GLN 56 2.52 +/- 0.49 99.986% * 99.1985% (0.73 6.92 83.48) = 100.000% kept HN LEU 61 - HB2 GLN 56 12.90 +/- 0.98 0.010% * 0.1743% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HB2 GLN 56 21.31 +/- 2.27 0.001% * 0.3386% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HB2 GLN 56 15.84 +/- 0.93 0.003% * 0.0797% (0.20 0.02 0.02) = 0.000% HN GLU- 94 - HB2 GLN 56 24.14 +/- 5.74 0.001% * 0.0484% (0.12 0.02 0.02) = 0.000% HN MET 1 - HB2 GLN 56 29.77 +/- 2.39 0.000% * 0.1605% (0.41 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2185 (8.31, 1.92, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.665, support = 6.24, residual support = 234.1: O HN GLN 56 - HB3 GLN 56 2.87 +/- 0.36 91.793% * 99.5018% (0.66 10.0 6.24 234.10) = 99.998% kept HN ASP- 55 - HB3 GLN 56 4.47 +/- 0.60 8.203% * 0.0185% (0.12 1.0 0.02 13.62) = 0.002% HN LEU 28 - HB3 GLN 56 20.19 +/- 1.38 0.001% * 0.1189% (0.79 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HB3 GLN 56 19.78 +/- 1.33 0.002% * 0.0342% (0.23 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB3 GLN 56 24.71 +/- 1.18 0.000% * 0.1265% (0.85 1.0 0.02 0.02) = 0.000% HN MET 102 - HB3 GLN 56 35.67 +/- 7.65 0.000% * 0.1047% (0.70 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 GLN 56 57.45 +/-15.71 0.000% * 0.0342% (0.23 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 GLN 56 33.76 +/- 7.50 0.000% * 0.0342% (0.23 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 GLN 56 37.68 +/- 8.27 0.000% * 0.0271% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 2186 (8.59, 1.92, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 7.47, residual support = 83.5: HN LEU 57 - HB3 GLN 56 3.26 +/- 0.78 99.942% * 99.2565% (0.73 7.47 83.48) = 100.000% kept HN LEU 61 - HB3 GLN 56 13.12 +/- 0.71 0.041% * 0.1616% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HB3 GLN 56 20.72 +/- 2.15 0.003% * 0.3141% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HB3 GLN 56 16.10 +/- 0.98 0.012% * 0.0739% (0.20 0.02 0.02) = 0.000% HN GLU- 94 - HB3 GLN 56 24.77 +/- 5.54 0.002% * 0.0449% (0.12 0.02 0.02) = 0.000% HN MET 1 - HB3 GLN 56 28.95 +/- 2.30 0.000% * 0.1489% (0.41 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.05 A, kept. Peak 2187 (6.87, 2.31, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.893, support = 4.68, residual support = 234.1: O HE22 GLN 56 - HG2 GLN 56 4.03 +/- 0.19 96.971% * 99.9659% (0.89 10.0 4.68 234.10) = 99.999% kept HN GLY 59 - HG2 GLN 56 8.97 +/- 1.26 1.916% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% QE TYR 77 - HG2 GLN 56 9.57 +/- 1.44 1.113% * 0.0160% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2188 (7.58, 2.31, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.87, residual support = 234.1: O HE21 GLN 56 - HG2 GLN 56 3.42 +/- 0.36 99.962% * 99.8416% (0.74 10.0 5.87 234.10) = 100.000% kept HN TYR 77 - HG2 GLN 56 14.63 +/- 1.57 0.028% * 0.0559% (0.41 1.0 0.02 0.02) = 0.000% HN ASP- 75 - HG2 GLN 56 17.53 +/- 1.79 0.008% * 0.0807% (0.60 1.0 0.02 0.02) = 0.000% HN LYS+ 21 - HG2 GLN 56 24.39 +/- 1.56 0.001% * 0.0218% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.02 A, kept. Peak 2189 (8.30, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 6.31, residual support = 200.1: HN GLN 56 - HG2 GLN 56 3.89 +/- 0.32 81.669% * 54.5403% (0.35 6.49 234.10) = 84.587% kept HN ASP- 55 - HG2 GLN 56 5.14 +/- 0.62 18.325% * 44.2914% (0.35 5.27 13.62) = 15.413% kept HN LEU 28 - HG2 GLN 56 21.71 +/- 1.80 0.004% * 0.2354% (0.49 0.02 0.02) = 0.000% HN MET 102 - HG2 GLN 56 36.35 +/- 7.77 0.001% * 0.4435% (0.92 0.02 0.02) = 0.000% HN VAL 39 - HG2 GLN 56 26.00 +/- 1.52 0.001% * 0.2714% (0.56 0.02 0.02) = 0.000% HN SER 103 - HG2 GLN 56 38.30 +/- 8.41 0.001% * 0.2178% (0.45 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.22 A, kept. Peak 2190 (8.59, 2.31, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.415, support = 8.06, residual support = 83.5: HN LEU 57 - HG2 GLN 56 4.23 +/- 0.62 99.898% * 99.0608% (0.41 8.06 83.48) = 100.000% kept HN LEU 61 - HG2 GLN 56 14.42 +/- 1.54 0.071% * 0.1085% (0.18 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLN 56 25.35 +/- 5.66 0.021% * 0.2057% (0.35 0.02 0.02) = 0.000% HN GLU- 19 - HG2 GLN 56 22.02 +/- 2.44 0.008% * 0.5290% (0.89 0.02 0.02) = 0.000% HN MET 1 - HG2 GLN 56 30.54 +/- 3.13 0.001% * 0.0960% (0.16 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.12 A, kept. Peak 2191 (7.58, 2.09, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.77, residual support = 234.1: O HE21 GLN 56 - HG3 GLN 56 2.64 +/- 0.40 99.986% * 99.8416% (0.74 10.0 5.77 234.10) = 100.000% kept HN TYR 77 - HG3 GLN 56 13.77 +/- 1.58 0.011% * 0.0559% (0.41 1.0 0.02 0.02) = 0.000% HN ASP- 75 - HG3 GLN 56 16.75 +/- 1.72 0.003% * 0.0807% (0.60 1.0 0.02 0.02) = 0.000% HN LYS+ 21 - HG3 GLN 56 23.70 +/- 1.57 0.000% * 0.0218% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2192 (6.87, 2.09, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.893, support = 4.42, residual support = 234.1: O HE22 GLN 56 - HG3 GLN 56 3.60 +/- 0.29 98.013% * 99.9659% (0.89 10.0 4.42 234.10) = 100.000% kept QE TYR 77 - HG3 GLN 56 8.80 +/- 1.51 1.292% * 0.0160% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 59 - HG3 GLN 56 8.90 +/- 0.98 0.695% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2193 (8.30, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 6.5, residual support = 201.7: HN GLN 56 - HG3 GLN 56 2.90 +/- 0.38 82.176% * 55.1134% (0.35 6.71 234.10) = 85.314% kept HN ASP- 55 - HG3 GLN 56 3.92 +/- 0.66 17.822% * 43.7433% (0.35 5.32 13.62) = 14.686% kept HN LEU 28 - HG3 GLN 56 21.59 +/- 1.56 0.001% * 0.2304% (0.49 0.02 0.02) = 0.000% HN VAL 39 - HG3 GLN 56 25.70 +/- 1.45 0.000% * 0.2656% (0.56 0.02 0.02) = 0.000% HN MET 102 - HG3 GLN 56 36.26 +/- 7.83 0.000% * 0.4341% (0.92 0.02 0.02) = 0.000% HN SER 103 - HG3 GLN 56 38.19 +/- 8.52 0.000% * 0.2132% (0.45 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2194 (8.59, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.741, support = 7.95, residual support = 83.5: HN LEU 57 - HG3 GLN 56 4.50 +/- 0.24 99.834% * 99.3013% (0.74 7.95 83.48) = 100.000% kept HN LEU 61 - HG3 GLN 56 14.55 +/- 1.13 0.096% * 0.1519% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HG3 GLN 56 21.34 +/- 2.54 0.011% * 0.2952% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HG3 GLN 56 17.12 +/- 0.89 0.035% * 0.0695% (0.21 0.02 0.02) = 0.000% HN GLU- 94 - HG3 GLN 56 25.49 +/- 5.59 0.022% * 0.0422% (0.13 0.02 0.02) = 0.000% HN MET 1 - HG3 GLN 56 29.93 +/- 3.33 0.002% * 0.1399% (0.41 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.18 A, kept. Peak 2195 (6.72, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.672, support = 10.5, residual support = 153.5: T QD PHE 51 - HA LEU 57 2.89 +/- 0.40 99.985% * 99.9036% (0.67 10.00 10.51 153.48) = 100.000% kept QD TYR 5 - HA LEU 57 13.20 +/- 0.91 0.015% * 0.0964% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2196 (6.90, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 7.36, residual support = 147.7: HN GLY 59 - HA LEU 57 3.49 +/- 0.17 99.991% * 99.8884% (0.69 7.36 147.72) = 100.000% kept HD22 ASN 88 - HA LEU 57 17.54 +/- 2.60 0.009% * 0.1116% (0.28 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2197 (8.59, 3.42, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.308, support = 8.5, residual support = 322.8: O HN LEU 57 - HA LEU 57 2.85 +/- 0.06 99.881% * 99.6193% (0.31 10.0 8.50 322.82) = 100.000% kept HN LEU 61 - HA LEU 57 8.94 +/- 0.61 0.113% * 0.0440% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HA LEU 57 17.75 +/- 1.64 0.002% * 0.2144% (0.66 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HA LEU 57 20.62 +/- 4.75 0.003% * 0.0834% (0.26 1.0 0.02 0.02) = 0.000% HN MET 1 - HA LEU 57 26.78 +/- 2.36 0.000% * 0.0389% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2198 (9.48, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 10.1, residual support = 185.3: O HN LYS+ 58 - HA LEU 57 2.19 +/- 0.02 99.997% * 99.9279% (0.62 10.0 10.08 185.26) = 100.000% kept HN THR 10 - HA LEU 57 13.57 +/- 1.84 0.003% * 0.0721% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2199 (4.39, 1.57, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.549, support = 8.0, residual support = 151.5: T HA LYS+ 58 - HB2 LEU 57 5.31 +/- 0.40 34.652% * 66.2741% (0.58 10.00 8.53 185.26) = 64.830% kept HA GLN 56 - HB2 LEU 57 4.84 +/- 0.32 57.109% * 19.8923% (0.49 1.00 7.19 83.48) = 32.070% kept HA1 GLY 59 - HB2 LEU 57 6.81 +/- 0.49 8.137% * 13.4967% (0.46 1.00 5.22 147.72) = 3.100% kept HA ASP- 70 - HB2 LEU 57 15.71 +/- 2.25 0.069% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB2 LEU 57 20.84 +/- 0.95 0.009% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LEU 57 50.61 +/-12.90 0.006% * 0.0792% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 LEU 57 20.66 +/- 1.19 0.010% * 0.0343% (0.30 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 LEU 57 22.58 +/- 0.69 0.005% * 0.0254% (0.22 1.00 0.02 0.02) = 0.000% HA SER 113 - HB2 LEU 57 57.75 +/-14.34 0.003% * 0.0160% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.09 A, kept. Peak 2200 (8.59, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 8.95, residual support = 322.8: O HN LEU 57 - HB2 LEU 57 2.43 +/- 0.12 99.939% * 99.7212% (0.64 10.0 8.95 322.82) = 100.000% kept HN LEU 61 - HB2 LEU 57 9.00 +/- 1.00 0.047% * 0.0606% (0.39 1.0 0.02 0.02) = 0.000% HN VAL 82 - HB2 LEU 57 12.21 +/- 1.18 0.008% * 0.0277% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HB2 LEU 57 20.51 +/- 5.27 0.005% * 0.0169% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HB2 LEU 57 19.89 +/- 2.29 0.001% * 0.1178% (0.76 1.0 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 57 28.37 +/- 2.45 0.000% * 0.0558% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2201 (7.00, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 3.75, residual support = 153.5: T QE PHE 51 - HB2 LEU 57 4.15 +/- 1.01 98.687% * 99.9102% (0.61 10.00 3.75 153.48) = 99.999% kept HD2 HIS 80 - HB2 LEU 57 9.32 +/- 1.71 1.313% * 0.0898% (0.55 1.00 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.20 A, kept. Peak 2202 (9.48, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.721, support = 9.62, residual support = 185.3: HN LYS+ 58 - HB2 LEU 57 4.36 +/- 0.11 99.856% * 99.8503% (0.72 9.62 185.26) = 100.000% kept HN THR 10 - HB2 LEU 57 15.02 +/- 2.51 0.144% * 0.1497% (0.52 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2203 (4.40, 1.16, 41.54 ppm): 11 chemical-shift based assignments, quality = 0.787, support = 6.72, residual support = 103.5: HA GLN 56 - HB3 LEU 57 4.72 +/- 0.27 69.574% * 42.1274% (0.87 1.00 6.30 83.48) = 78.229% kept HA LYS+ 58 - HB3 LEU 57 5.73 +/- 0.38 23.335% * 25.7157% (0.35 1.00 9.46 185.26) = 16.017% kept HA1 GLY 59 - HB3 LEU 57 7.00 +/- 0.46 7.003% * 30.7816% (0.85 1.00 4.74 147.72) = 5.754% kept HA ASP- 70 - HB3 LEU 57 16.33 +/- 1.83 0.050% * 0.1257% (0.82 1.00 0.02 0.02) = 0.000% T HB THR 42 - HB3 LEU 57 22.15 +/- 1.02 0.007% * 0.8787% (0.57 10.00 0.02 0.02) = 0.000% HA ASP- 30 - HB3 LEU 57 20.81 +/- 1.16 0.010% * 0.1160% (0.76 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LEU 57 50.29 +/-13.00 0.004% * 0.0762% (0.50 1.00 0.02 0.02) = 0.000% HA SER 103 - HB3 LEU 57 34.76 +/- 7.55 0.004% * 0.0494% (0.32 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB3 LEU 57 20.83 +/- 1.05 0.010% * 0.0196% (0.13 1.00 0.02 0.02) = 0.000% HA SER 113 - HB3 LEU 57 57.44 +/-14.33 0.002% * 0.0650% (0.42 1.00 0.02 0.02) = 0.000% HA TYR 107 - HB3 LEU 57 43.82 +/-10.59 0.001% * 0.0447% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.02 A, kept. Peak 2204 (6.90, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 6.75, residual support = 147.7: HN GLY 59 - HB3 LEU 57 4.62 +/- 0.28 99.899% * 99.8784% (0.94 6.75 147.72) = 100.000% kept HD22 ASN 88 - HB3 LEU 57 16.72 +/- 2.77 0.101% * 0.1216% (0.39 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.07 A, kept. Peak 2205 (6.99, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.354, support = 5.62, residual support = 153.5: T QE PHE 51 - HB3 LEU 57 3.39 +/- 0.70 99.310% * 99.7395% (0.35 10.00 5.62 153.48) = 99.998% kept HD2 HIS 80 - HB3 LEU 57 8.54 +/- 1.56 0.690% * 0.2605% (0.93 1.00 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.02 A, kept. Peak 2206 (8.60, 1.16, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 8.75, residual support = 322.8: O HN LEU 57 - HB3 LEU 57 2.56 +/- 0.13 99.914% * 99.7133% (0.94 10.0 8.75 322.82) = 100.000% kept HN LEU 61 - HB3 LEU 57 9.10 +/- 0.93 0.069% * 0.0865% (0.82 1.0 0.02 0.02) = 0.000% HN VAL 82 - HB3 LEU 57 11.58 +/- 1.19 0.016% * 0.0565% (0.53 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HB3 LEU 57 19.48 +/- 1.62 0.001% * 0.0605% (0.57 1.0 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 57 28.71 +/- 2.31 0.000% * 0.0833% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2207 (9.48, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.846, support = 9.49, residual support = 185.3: HN LYS+ 58 - HB3 LEU 57 4.32 +/- 0.09 99.897% * 99.8482% (0.85 9.49 185.26) = 100.000% kept HN THR 10 - HB3 LEU 57 14.59 +/- 1.87 0.103% * 0.1518% (0.61 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2208 (3.67, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.121, support = 5.9, residual support = 147.7: T HA2 GLY 59 - HG LEU 57 3.40 +/- 0.59 99.364% * 97.6434% (0.12 10.00 5.90 147.72) = 99.994% kept T HA2 GLY 59 - HG3 ARG+ 74 12.62 +/- 2.98 0.624% * 0.9743% (0.12 10.00 0.02 0.02) = 0.006% T HA VAL 43 - HG LEU 57 16.72 +/- 0.95 0.010% * 0.6919% (0.09 10.00 0.02 0.02) = 0.000% T HA VAL 43 - HG3 ARG+ 74 22.41 +/- 1.20 0.002% * 0.6904% (0.09 10.00 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 2209 (4.38, 0.95, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.126, support = 8.34, residual support = 170.9: HA LYS+ 58 - HG LEU 57 4.57 +/- 0.40 42.718% * 57.4768% (0.17 1.00 9.91 185.26) = 64.144% kept T HA1 GLY 59 - HG LEU 57 4.54 +/- 0.46 44.692% * 29.5233% (0.04 10.00 5.48 147.72) = 34.471% kept HA GLN 56 - HG LEU 57 6.72 +/- 0.17 4.436% * 11.6813% (0.05 1.00 7.10 83.48) = 1.354% kept T HA1 GLY 59 - HG3 ARG+ 74 11.38 +/- 3.01 2.247% * 0.2946% (0.04 10.00 0.02 0.02) = 0.017% HA ASP- 70 - HG3 ARG+ 74 7.93 +/- 1.60 3.053% * 0.0946% (0.14 1.00 0.02 0.02) = 0.008% HA LYS+ 58 - HG3 ARG+ 74 10.96 +/- 2.62 1.075% * 0.1158% (0.17 1.00 0.02 0.02) = 0.003% HA VAL 4 - HG3 ARG+ 74 9.20 +/- 1.17 0.924% * 0.0858% (0.13 1.00 0.02 0.02) = 0.002% HB2 SER 67 - HG3 ARG+ 74 9.92 +/- 1.79 0.687% * 0.0365% (0.05 1.00 0.02 0.02) = 0.001% HA ASP- 70 - HG LEU 57 13.89 +/- 1.97 0.081% * 0.0948% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HG3 ARG+ 74 18.46 +/- 1.09 0.011% * 0.1025% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HG LEU 57 18.59 +/- 1.13 0.010% * 0.1027% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 56 - HG3 ARG+ 74 15.86 +/- 1.78 0.032% * 0.0328% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 4 - HG LEU 57 18.79 +/- 1.35 0.010% * 0.0860% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HG LEU 57 16.58 +/- 1.59 0.021% * 0.0365% (0.05 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HG LEU 57 49.85 +/-12.30 0.002% * 0.1181% (0.18 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 ARG+ 74 52.16 +/-13.49 0.002% * 0.1179% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.02 A, kept. Peak 2210 (6.89, 0.95, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.147, support = 10.2, residual support = 147.7: HN GLY 59 - HG LEU 57 2.47 +/- 0.47 99.733% * 99.5909% (0.15 10.25 147.72) = 100.000% kept HN GLY 59 - HG3 ARG+ 74 11.91 +/- 2.21 0.172% * 0.1939% (0.15 0.02 0.02) = 0.000% HE22 GLN 56 - HG LEU 57 9.65 +/- 1.10 0.085% * 0.0718% (0.05 0.02 83.48) = 0.000% HE22 GLN 56 - HG3 ARG+ 74 16.15 +/- 2.42 0.008% * 0.0717% (0.05 0.02 0.02) = 0.000% HD22 ASN 88 - HG LEU 57 16.66 +/- 2.53 0.002% * 0.0359% (0.03 0.02 0.02) = 0.000% HD22 ASN 88 - HG3 ARG+ 74 26.21 +/- 2.68 0.000% * 0.0358% (0.03 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.02 A, kept. Peak 2211 (8.59, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.14, support = 8.43, residual support = 321.4: HN LEU 57 - HG LEU 57 4.41 +/- 0.07 91.286% * 93.6346% (0.14 8.46 322.82) = 99.570% kept HN LEU 61 - HG LEU 57 6.90 +/- 0.66 7.293% * 5.0432% (0.09 0.75 0.02) = 0.428% HN MET 1 - HG3 ARG+ 74 15.08 +/- 3.02 0.617% * 0.1236% (0.08 0.02 0.02) = 0.001% HN VAL 82 - HG LEU 57 11.02 +/- 1.38 0.499% * 0.0615% (0.04 0.02 0.02) = 0.000% HN LEU 57 - HG3 ARG+ 74 15.32 +/- 2.03 0.085% * 0.2208% (0.14 0.02 0.02) = 0.000% HN LEU 61 - HG3 ARG+ 74 14.35 +/- 1.88 0.119% * 0.1342% (0.09 0.02 0.02) = 0.000% HN GLU- 19 - HG3 ARG+ 74 17.72 +/- 0.91 0.023% * 0.2608% (0.17 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 57 18.90 +/- 1.61 0.018% * 0.2614% (0.17 0.02 0.02) = 0.000% HN GLU- 94 - HG LEU 57 19.46 +/- 4.89 0.041% * 0.0374% (0.02 0.02 0.02) = 0.000% HN VAL 82 - HG3 ARG+ 74 19.39 +/- 0.83 0.013% * 0.0614% (0.04 0.02 0.02) = 0.000% HN MET 1 - HG LEU 57 26.44 +/- 2.29 0.002% * 0.1239% (0.08 0.02 0.02) = 0.000% HN GLU- 94 - HG3 ARG+ 74 26.61 +/- 4.79 0.003% * 0.0373% (0.02 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2212 (9.47, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.0995, support = 11.3, residual support = 185.3: HN LYS+ 58 - HG LEU 57 3.34 +/- 0.40 99.763% * 99.2389% (0.10 11.31 185.26) = 100.000% kept HN LYS+ 58 - HG3 ARG+ 74 11.66 +/- 1.81 0.200% * 0.1752% (0.10 0.02 0.02) = 0.000% HN THR 10 - HG LEU 57 13.63 +/- 2.04 0.031% * 0.2933% (0.17 0.02 0.02) = 0.000% HN THR 10 - HG3 ARG+ 74 17.32 +/- 0.95 0.007% * 0.2927% (0.17 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.01 A, kept. Peak 2213 (3.67, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 5.34, residual support = 147.7: T HA2 GLY 59 - QD1 LEU 57 3.74 +/- 0.62 99.935% * 99.9292% (0.69 10.00 5.34 147.72) = 100.000% kept HA VAL 43 - QD1 LEU 57 13.49 +/- 0.84 0.065% * 0.0708% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.06 A, kept. Peak 2214 (4.39, 0.71, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.61, support = 6.27, residual support = 152.3: T HA1 GLY 59 - QD1 LEU 57 4.96 +/- 0.45 52.438% * 48.9555% (0.57 10.00 4.68 147.72) = 66.628% kept HA LYS+ 58 - QD1 LEU 57 5.48 +/- 0.66 30.868% * 31.9172% (0.73 1.00 10.17 185.26) = 25.570% kept HA GLN 56 - QD1 LEU 57 6.11 +/- 0.20 16.232% * 18.5160% (0.61 1.00 7.06 83.48) = 7.800% kept HA ASP- 70 - QD1 LEU 57 12.81 +/- 2.18 0.306% * 0.0863% (1.00 1.00 0.02 0.02) = 0.001% T HA VAL 4 - QD1 LEU 57 16.92 +/- 1.39 0.037% * 0.3245% (0.38 10.00 0.02 0.02) = 0.000% HA ASP- 30 - QD1 LEU 57 15.75 +/- 1.02 0.058% * 0.0863% (1.00 1.00 0.02 0.02) = 0.000% HB THR 42 - QD1 LEU 57 16.91 +/- 0.76 0.038% * 0.0240% (0.28 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QD1 LEU 57 41.29 +/- 9.86 0.012% * 0.0750% (0.87 1.00 0.02 0.02) = 0.000% HA SER 113 - QD1 LEU 57 47.16 +/-11.24 0.011% * 0.0151% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.31 A, kept. Peak 2215 (6.64, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.0, residual support = 43.6: HE22 GLN 49 - QD1 LEU 57 3.86 +/- 1.84 100.000% *100.0000% (0.98 2.00 43.61) = 100.000% kept Distance limit 4.18 A violated in 1 structures by 0.38 A, kept. Peak 2216 (6.90, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 9.41, residual support = 147.7: HN GLY 59 - QD1 LEU 57 3.74 +/- 0.55 99.792% * 99.9127% (1.00 9.41 147.72) = 100.000% kept HD22 ASN 88 - QD1 LEU 57 12.84 +/- 2.37 0.208% * 0.0873% (0.41 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.03 A, kept. Peak 2217 (6.98, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.161, support = 5.93, residual support = 148.5: T QE PHE 51 - QD1 LEU 57 4.14 +/- 0.97 91.355% * 73.7393% (0.14 10.00 6.13 153.48) = 96.740% kept T HD2 HIS 80 - QD1 LEU 57 6.79 +/- 1.88 8.645% * 26.2607% (0.92 10.00 0.10 0.02) = 3.260% kept Distance limit 4.24 A violated in 2 structures by 0.24 A, kept. Peak 2218 (7.42, 0.71, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 43.6: HE21 GLN 49 - QD1 LEU 57 4.22 +/- 1.71 99.031% * 98.0432% (0.95 2.00 43.61) = 99.991% kept HN MET 26 - QD1 LEU 57 16.08 +/- 1.46 0.966% * 0.9295% (0.90 0.02 0.02) = 0.009% HZ2 TRP 117 - QD1 LEU 57 56.41 +/-13.44 0.003% * 1.0273% (0.99 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 2 structures by 0.50 A, kept. Peak 2219 (8.60, 0.71, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 8.2, residual support = 322.7: HN LEU 57 - QD1 LEU 57 4.17 +/- 0.07 79.674% * 99.3039% (1.00 8.20 322.82) = 99.948% kept HN LEU 61 - QD1 LEU 57 5.80 +/- 1.12 18.742% * 0.2100% (0.87 0.02 0.02) = 0.050% HN VAL 82 - QD1 LEU 57 8.62 +/- 1.35 1.546% * 0.1371% (0.57 0.02 0.02) = 0.003% HN GLU- 19 - QD1 LEU 57 16.38 +/- 1.68 0.035% * 0.1468% (0.61 0.02 0.02) = 0.000% HN MET 1 - QD1 LEU 57 23.33 +/- 2.27 0.003% * 0.2022% (0.84 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.22 A, kept. Peak 2220 (9.47, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 11.0, residual support = 185.2: HN LYS+ 58 - QD1 LEU 57 4.51 +/- 0.63 98.790% * 99.6981% (0.57 11.04 185.26) = 99.996% kept HN THR 10 - QD1 LEU 57 11.48 +/- 1.95 1.210% * 0.3019% (0.95 0.02 0.02) = 0.004% Distance limit 4.32 A violated in 0 structures by 0.31 A, kept. Peak 2221 (3.67, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 7.16, residual support = 147.7: T HA2 GLY 59 - QD2 LEU 57 3.32 +/- 0.65 99.949% * 99.9292% (0.69 10.00 7.16 147.72) = 100.000% kept HA VAL 43 - QD2 LEU 57 12.87 +/- 1.11 0.051% * 0.0708% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2222 (4.38, 0.13, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.657, support = 8.53, residual support = 166.2: HA LYS+ 58 - QD2 LEU 57 4.60 +/- 0.61 35.711% * 58.5483% (0.98 1.00 10.11 185.26) = 55.695% kept T HA1 GLY 59 - QD2 LEU 57 4.31 +/- 0.57 51.595% * 29.4569% (0.25 10.00 6.51 147.72) = 40.485% kept HA GLN 56 - QD2 LEU 57 5.66 +/- 0.28 12.406% * 11.5576% (0.28 1.00 7.04 83.48) = 3.820% kept HA ASP- 70 - QD2 LEU 57 12.22 +/- 1.47 0.158% * 0.0946% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 30 - QD2 LEU 57 15.01 +/- 0.91 0.038% * 0.1025% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 4 - QD2 LEU 57 15.52 +/- 0.89 0.031% * 0.0858% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 67 - QD2 LEU 57 14.01 +/- 1.15 0.059% * 0.0365% (0.31 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QD2 LEU 57 40.68 +/-10.06 0.003% * 0.1179% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.08 A, kept. Peak 2223 (4.80, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.25, residual support = 43.6: HA GLN 49 - QD2 LEU 57 2.67 +/- 0.86 99.969% * 99.9175% (1.00 4.25 43.61) = 100.000% kept HA ASN 12 - QD2 LEU 57 11.66 +/- 1.52 0.031% * 0.0825% (0.18 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.01 A, kept. Peak 2224 (5.13, 0.13, 63.22 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 8.02, residual support = 153.5: HA PHE 51 - QD2 LEU 57 4.47 +/- 0.83 97.663% * 99.6133% (0.92 8.02 153.48) = 99.997% kept HA MET 46 - QD2 LEU 57 10.31 +/- 0.82 1.043% * 0.1010% (0.38 0.02 0.02) = 0.001% HA LEU 7 - QD2 LEU 57 10.45 +/- 0.53 0.840% * 0.1010% (0.38 0.02 0.02) = 0.001% HA THR 11 - QD2 LEU 57 11.54 +/- 1.19 0.454% * 0.1848% (0.69 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 6 structures by 0.57 A, kept. Peak 2225 (6.64, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.04, residual support = 43.6: HE22 GLN 49 - QD2 LEU 57 3.60 +/- 1.30 100.000% *100.0000% (0.98 5.04 43.61) = 100.000% kept Distance limit 3.83 A violated in 1 structures by 0.28 A, kept. Peak 2226 (6.90, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 11.5, residual support = 147.7: HN GLY 59 - QD2 LEU 57 2.39 +/- 0.39 99.989% * 99.9286% (1.00 11.51 147.72) = 100.000% kept HD22 ASN 88 - QD2 LEU 57 12.80 +/- 2.07 0.011% * 0.0714% (0.41 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2227 (6.98, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 7.78, residual support = 153.2: T QE PHE 51 - QD2 LEU 57 3.14 +/- 0.55 95.166% * 96.5612% (0.14 10.00 7.79 153.48) = 99.819% kept HD2 HIS 80 - QD2 LEU 57 5.88 +/- 1.36 4.834% * 3.4388% (0.92 1.00 0.10 0.02) = 0.181% Distance limit 3.41 A violated in 0 structures by 0.10 A, kept. Peak 2228 (7.42, 0.13, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 4.83, residual support = 43.6: HE21 GLN 49 - QD2 LEU 57 3.68 +/- 1.34 99.733% * 99.1800% (0.95 4.83 43.61) = 99.999% kept HN MET 26 - QD2 LEU 57 15.00 +/- 1.05 0.266% * 0.3895% (0.90 0.02 0.02) = 0.001% HZ2 TRP 117 - QD2 LEU 57 56.14 +/-13.22 0.000% * 0.4305% (0.99 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 2 structures by 0.37 A, kept. Peak 2229 (8.38, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 7.34, residual support = 15.2: HN LEU 50 - QD2 LEU 57 2.41 +/- 0.58 99.964% * 99.2375% (0.95 7.34 15.19) = 100.000% kept HN THR 11 - QD2 LEU 57 10.26 +/- 1.01 0.031% * 0.0795% (0.28 0.02 0.02) = 0.000% HN VAL 4 - QD2 LEU 57 17.10 +/- 1.02 0.002% * 0.2853% (1.00 0.02 0.02) = 0.000% HN GLU- 98 - QD2 LEU 57 19.47 +/- 3.95 0.002% * 0.0975% (0.34 0.02 0.02) = 0.000% HN ASP- 104 - QD2 LEU 57 28.69 +/- 6.19 0.000% * 0.2289% (0.80 0.02 0.02) = 0.000% HN ARG+ 110 - QD2 LEU 57 40.17 +/- 9.82 0.000% * 0.0713% (0.25 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.60, 0.13, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 8.26, residual support = 313.8: HN LEU 57 - QD2 LEU 57 4.08 +/- 0.13 78.906% * 88.9010% (1.00 8.47 322.82) = 97.198% kept HN LEU 61 - QD2 LEU 57 5.44 +/- 0.81 18.917% * 10.6774% (0.87 1.17 0.02) = 2.799% kept HN VAL 82 - QD2 LEU 57 7.93 +/- 0.95 2.133% * 0.1189% (0.57 0.02 0.02) = 0.004% HN GLU- 19 - QD2 LEU 57 14.78 +/- 1.11 0.041% * 0.1273% (0.61 0.02 0.02) = 0.000% HN MET 1 - QD2 LEU 57 22.17 +/- 1.62 0.003% * 0.1754% (0.84 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.07 A, kept. Peak 2231 (9.47, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 11.6, residual support = 185.3: HN LYS+ 58 - QD2 LEU 57 2.79 +/- 0.43 99.908% * 99.7134% (0.57 11.63 185.26) = 100.000% kept HN THR 10 - QD2 LEU 57 10.26 +/- 1.36 0.092% * 0.2866% (0.95 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.03 A, kept. Peak 2232 (1.86, 0.13, 63.22 ppm): 12 chemical-shift based assignments, quality = 0.844, support = 4.93, residual support = 70.2: QB GLU- 60 - QD2 LEU 57 3.51 +/- 1.37 65.080% * 18.0802% (0.87 2.57 8.89) = 54.126% kept HB2 LYS+ 58 - QD2 LEU 57 5.32 +/- 0.52 10.713% * 69.7588% (1.00 8.62 185.26) = 34.377% kept HB2 LEU 50 - QD2 LEU 57 4.35 +/- 0.85 21.991% * 11.3537% (0.28 5.04 15.19) = 11.485% kept HB VAL 82 - QD2 LEU 57 8.61 +/- 1.60 1.275% * 0.1354% (0.84 0.02 0.02) = 0.008% QB LYS+ 32 - QD2 LEU 57 9.27 +/- 0.92 0.341% * 0.1354% (0.84 0.02 0.02) = 0.002% QB GLU- 89 - QD2 LEU 57 11.59 +/- 3.64 0.328% * 0.0500% (0.31 0.02 0.02) = 0.001% HG3 PRO 17 - QD2 LEU 57 11.95 +/- 2.28 0.104% * 0.1406% (0.87 0.02 0.02) = 0.001% HB2 LYS+ 69 - QD2 LEU 57 13.85 +/- 1.25 0.027% * 0.1354% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD2 LEU 57 11.59 +/- 0.94 0.081% * 0.0321% (0.20 0.02 0.02) = 0.000% HB VAL 39 - QD2 LEU 57 14.33 +/- 1.17 0.026% * 0.0609% (0.38 0.02 0.02) = 0.000% QB GLU- 98 - QD2 LEU 57 17.76 +/- 3.46 0.013% * 0.0853% (0.53 0.02 0.02) = 0.000% QB GLU- 101 - QD2 LEU 57 21.38 +/- 4.68 0.021% * 0.0321% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 2233 (2.02, 0.13, 63.22 ppm): 14 chemical-shift based assignments, quality = 0.571, support = 4.35, residual support = 36.9: HG3 GLN 49 - QD2 LEU 57 3.37 +/- 1.32 78.218% * 50.9412% (0.49 4.85 43.61) = 80.632% kept HG3 GLU- 60 - QD2 LEU 57 5.47 +/- 1.39 21.005% * 45.5517% (0.92 2.28 8.89) = 19.362% kept HB ILE 79 - QD2 LEU 57 8.05 +/- 0.53 0.488% * 0.4234% (0.98 0.02 0.02) = 0.004% HG3 MET 46 - QD2 LEU 57 10.23 +/- 1.12 0.134% * 0.3301% (0.76 0.02 0.02) = 0.001% QB MET 18 - QD2 LEU 57 12.72 +/- 1.01 0.031% * 0.3874% (0.90 0.02 0.02) = 0.000% HB ILE 9 - QD2 LEU 57 12.38 +/- 1.45 0.052% * 0.2273% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD2 LEU 57 14.65 +/- 0.69 0.013% * 0.2967% (0.69 0.02 0.02) = 0.000% QG MET 96 - QD2 LEU 57 16.78 +/- 2.95 0.007% * 0.2967% (0.69 0.02 0.02) = 0.000% HB3 MET 26 - QD2 LEU 57 13.79 +/- 1.16 0.025% * 0.0855% (0.20 0.02 0.02) = 0.000% QB LYS+ 99 - QD2 LEU 57 18.74 +/- 3.95 0.005% * 0.4234% (0.98 0.02 0.02) = 0.000% HB2 GLU- 19 - QD2 LEU 57 14.59 +/- 0.94 0.014% * 0.1201% (0.28 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 57 18.50 +/- 4.02 0.005% * 0.3301% (0.76 0.02 0.02) = 0.000% QG MET 102 - QD2 LEU 57 23.41 +/- 4.31 0.003% * 0.1776% (0.41 0.02 0.02) = 0.000% HB VAL 114 - QD2 LEU 57 48.81 +/-11.12 0.000% * 0.4086% (0.95 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2234 (2.24, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.528, support = 4.39, residual support = 43.6: HG2 GLN 49 - QD2 LEU 57 3.31 +/- 1.26 56.677% * 69.6795% (0.61 4.49 43.61) = 76.120% kept HB2 GLN 49 - QD2 LEU 57 3.58 +/- 1.10 42.787% * 28.9512% (0.28 4.07 43.61) = 23.876% kept QG GLU- 94 - QD2 LEU 57 14.94 +/- 3.81 0.211% * 0.4845% (0.95 0.02 0.02) = 0.002% HG2 MET 46 - QD2 LEU 57 9.67 +/- 1.31 0.150% * 0.5122% (1.00 0.02 0.02) = 0.001% HB VAL 84 - QD2 LEU 57 10.78 +/- 0.87 0.091% * 0.1014% (0.20 0.02 0.02) = 0.000% HB3 TYR 22 - QD2 LEU 57 12.69 +/- 0.61 0.073% * 0.0790% (0.15 0.02 0.02) = 0.000% HG2 PRO 23 - QD2 LEU 57 17.41 +/- 0.79 0.011% * 0.1922% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 1 structures by 0.12 A, kept. Peak 2235 (0.36, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.14, support = 6.0, residual support = 205.9: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.70 +/- 0.28 99.934% * 98.9466% (0.14 10.0 10.00 6.00 205.93) = 100.000% kept T HB3 ARG+ 74 - HG LEU 57 13.09 +/- 2.13 0.012% * 0.9917% (0.14 1.0 10.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 ARG+ 74 10.94 +/- 0.81 0.029% * 0.0308% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG LEU 57 11.70 +/- 1.25 0.024% * 0.0309% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2236 (1.57, 0.95, 26.98 ppm): 22 chemical-shift based assignments, quality = 0.0858, support = 7.44, residual support = 320.9: O T HB2 LEU 57 - HG LEU 57 2.63 +/- 0.23 88.169% * 49.8034% (0.09 10.0 10.00 7.44 322.82) = 98.640% kept HB3 LYS+ 58 - HG LEU 57 5.36 +/- 0.40 1.467% * 22.1415% (0.09 1.0 1.00 8.33 185.26) = 0.730% kept QD LYS+ 58 - HG LEU 57 5.83 +/- 0.56 1.042% * 26.5583% (0.12 1.0 1.00 7.56 185.26) = 0.622% kept QD LYS+ 69 - HG3 ARG+ 74 6.21 +/- 1.94 2.494% * 0.0942% (0.16 1.0 1.00 0.02 0.15) = 0.005% HB3 GLN 49 - HG LEU 57 6.04 +/- 1.65 4.582% * 0.0158% (0.03 1.0 1.00 0.02 43.61) = 0.002% HB3 LYS+ 69 - HG3 ARG+ 74 6.31 +/- 1.73 1.533% * 0.0458% (0.08 1.0 1.00 0.02 0.15) = 0.002% HG LEU 61 - HG LEU 57 8.18 +/- 1.74 0.361% * 0.0349% (0.06 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HG3 ARG+ 74 8.53 +/- 1.45 0.151% * 0.0701% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG LEU 57 8.71 +/- 1.51 0.116% * 0.0662% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 74 9.80 +/- 1.80 0.064% * 0.0530% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 57 - HG3 ARG+ 74 15.31 +/- 2.30 0.004% * 0.4969% (0.09 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 69 - HG LEU 57 14.69 +/- 1.82 0.004% * 0.0945% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HG3 ARG+ 74 14.83 +/- 2.38 0.005% * 0.0348% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HG LEU 57 16.34 +/- 1.62 0.002% * 0.0459% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 ARG+ 74 19.06 +/- 1.32 0.001% * 0.0886% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG3 ARG+ 74 18.76 +/- 1.61 0.001% * 0.0660% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG LEU 57 20.66 +/- 1.00 0.000% * 0.0888% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 ARG+ 74 17.90 +/- 1.23 0.001% * 0.0348% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 ARG+ 74 15.75 +/- 0.85 0.002% * 0.0158% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG LEU 57 20.74 +/- 1.31 0.000% * 0.0349% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 57 55.86 +/-12.78 0.000% * 0.0579% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 74 58.82 +/-11.84 0.000% * 0.0578% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2237 (2.91, 0.95, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.172, support = 6.0, residual support = 205.9: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.61 +/- 0.29 99.865% * 97.9860% (0.17 10.0 10.00 6.00 205.93) = 100.000% kept HB2 ASP- 70 - HG3 ARG+ 74 9.86 +/- 1.63 0.070% * 0.0800% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HD3 ARG+ 74 - HG LEU 57 15.44 +/- 1.99 0.005% * 0.9820% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HG LEU 57 12.10 +/- 1.79 0.022% * 0.0802% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HG LEU 57 11.77 +/- 0.91 0.017% * 0.0948% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HG LEU 57 14.13 +/- 1.75 0.007% * 0.0802% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 15.05 +/- 1.95 0.005% * 0.0800% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HG3 ARG+ 74 15.87 +/- 1.62 0.003% * 0.0946% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.36 +/- 1.38 0.002% * 0.0800% (0.14 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 17.74 +/- 1.31 0.001% * 0.0925% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HG LEU 57 18.22 +/- 1.34 0.001% * 0.0802% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 20.49 +/- 3.11 0.001% * 0.0688% (0.12 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 20.72 +/- 1.20 0.001% * 0.0923% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 24.03 +/- 1.38 0.000% * 0.0687% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 31.67 +/- 7.08 0.000% * 0.0198% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 28.44 +/- 5.52 0.000% * 0.0198% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2238 (3.33, 0.95, 26.98 ppm): 8 chemical-shift based assignments, quality = 0.145, support = 5.76, residual support = 205.9: O T HA ARG+ 74 - HG3 ARG+ 74 2.89 +/- 0.59 44.900% * 57.2889% (0.17 10.0 10.00 6.05 205.93) = 53.796% kept O T HD2 ARG+ 74 - HG3 ARG+ 74 2.72 +/- 0.30 53.105% * 41.6003% (0.12 10.0 10.00 5.43 205.93) = 46.202% kept QB TYR 77 - HG3 ARG+ 74 5.80 +/- 0.64 1.637% * 0.0463% (0.13 1.0 1.00 0.02 38.64) = 0.002% HB2 HIS 80 - HG LEU 57 7.92 +/- 1.66 0.290% * 0.0135% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HA ARG+ 74 - HG LEU 57 13.89 +/- 1.55 0.006% * 0.5742% (0.17 1.0 10.00 0.02 0.02) = 0.000% QB TYR 77 - HG LEU 57 8.99 +/- 0.69 0.057% * 0.0464% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG LEU 57 15.12 +/- 2.06 0.004% * 0.4169% (0.12 1.0 10.00 0.02 0.02) = 0.000% HB2 HIS 80 - HG3 ARG+ 74 15.74 +/- 0.93 0.002% * 0.0135% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2239 (1.86, 4.38, 55.13 ppm): 12 chemical-shift based assignments, quality = 0.689, support = 9.16, residual support = 266.6: O T HB2 LYS+ 58 - HA LYS+ 58 2.64 +/- 0.19 94.010% * 99.3883% (0.69 10.0 10.00 9.16 266.58) = 99.997% kept QB GLU- 60 - HA LYS+ 58 6.44 +/- 1.33 2.124% * 0.0812% (0.56 1.0 1.00 0.02 1.15) = 0.002% HB2 LEU 50 - HA LYS+ 58 5.50 +/- 1.39 3.844% * 0.0346% (0.24 1.0 1.00 0.02 36.22) = 0.001% QB LYS+ 32 - HA LYS+ 58 13.99 +/- 1.25 0.005% * 0.0909% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 58 14.41 +/- 1.94 0.005% * 0.0775% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HA LYS+ 58 15.39 +/- 1.55 0.003% * 0.0909% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HA LYS+ 58 16.84 +/- 2.26 0.002% * 0.0936% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA LYS+ 58 18.69 +/- 4.58 0.003% * 0.0253% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LYS+ 58 16.67 +/- 1.36 0.002% * 0.0253% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA LYS+ 58 21.12 +/- 1.29 0.000% * 0.0313% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HA LYS+ 58 24.50 +/- 4.73 0.000% * 0.0455% (0.32 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HA LYS+ 58 28.54 +/- 6.27 0.000% * 0.0156% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2240 (1.44, 4.38, 55.13 ppm): 7 chemical-shift based assignments, quality = 0.573, support = 8.3, residual support = 266.6: O T HB3 LYS+ 58 - HA LYS+ 58 2.90 +/- 0.14 47.381% * 72.5413% (0.70 10.0 10.00 8.35 266.58) = 70.604% kept O T HG2 LYS+ 58 - HA LYS+ 58 2.90 +/- 0.60 52.539% * 27.2369% (0.26 10.0 10.00 8.18 266.58) = 29.396% kept HG12 ILE 79 - HA LYS+ 58 9.51 +/- 1.01 0.049% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA LYS+ 58 11.24 +/- 1.09 0.016% * 0.0711% (0.69 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LYS+ 58 12.71 +/- 2.28 0.012% * 0.0181% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HA LYS+ 58 17.59 +/- 1.14 0.001% * 0.0726% (0.70 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HA LYS+ 58 17.71 +/- 1.80 0.001% * 0.0353% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2241 (1.58, 4.38, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.622, support = 8.48, residual support = 266.6: T QD LYS+ 58 - HA LYS+ 58 2.46 +/- 0.67 67.346% * 66.8820% (0.69 1.0 10.00 8.51 266.58) = 81.684% kept O T HB3 LYS+ 58 - HA LYS+ 58 2.90 +/- 0.14 31.933% * 31.6157% (0.33 10.0 10.00 8.35 266.58) = 18.309% kept T HB2 LEU 57 - HA LYS+ 58 5.31 +/- 0.40 0.644% * 0.5919% (0.61 1.0 10.00 0.02 185.26) = 0.007% T HG2 ARG+ 47 - HA LYS+ 58 12.38 +/- 1.60 0.005% * 0.6585% (0.68 1.0 10.00 0.02 0.02) = 0.000% HB3 GLN 49 - HA LYS+ 58 9.05 +/- 0.97 0.051% * 0.0306% (0.32 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LYS+ 58 11.02 +/- 1.89 0.016% * 0.0281% (0.29 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HA LYS+ 58 12.75 +/- 1.95 0.003% * 0.0386% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HA LYS+ 58 14.41 +/- 1.92 0.001% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LYS+ 58 21.88 +/- 1.07 0.000% * 0.0676% (0.70 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA LYS+ 58 57.55 +/-13.07 0.000% * 0.0630% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA LYS+ 58 26.14 +/- 1.26 0.000% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2242 (1.86, 1.45, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.783, support = 6.26, residual support = 259.5: O T HB2 LYS+ 58 - HB3 LYS+ 58 1.75 +/- 0.00 86.241% * 82.1733% (0.80 10.0 10.00 6.27 266.58) = 96.929% kept T HB2 LEU 50 - HB3 LYS+ 58 3.55 +/- 1.47 13.683% * 16.4072% (0.16 1.0 10.00 5.86 36.22) = 3.071% kept T QB GLU- 60 - HB3 LYS+ 58 6.63 +/- 1.33 0.073% * 0.7843% (0.77 1.0 10.00 0.02 1.15) = 0.001% QB LYS+ 32 - HB3 LYS+ 58 12.79 +/- 1.29 0.001% * 0.0602% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HB3 LYS+ 58 13.64 +/- 1.21 0.000% * 0.0765% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LYS+ 58 14.58 +/- 2.05 0.000% * 0.0634% (0.62 1.0 1.00 0.02 0.02) = 0.000% T QB GLU- 101 - HB3 LYS+ 58 27.48 +/- 6.79 0.000% * 0.2305% (0.23 1.0 10.00 0.02 0.02) = 0.000% HB VAL 82 - HB3 LYS+ 58 14.25 +/- 1.19 0.000% * 0.0602% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 58 18.42 +/- 4.23 0.000% * 0.0341% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HB3 LYS+ 58 16.03 +/- 1.50 0.000% * 0.0164% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 58 19.31 +/- 1.48 0.000% * 0.0404% (0.39 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 58 23.61 +/- 4.82 0.000% * 0.0536% (0.52 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2243 (0.86, 1.45, 31.84 ppm): 13 chemical-shift based assignments, quality = 0.766, support = 3.53, residual support = 36.2: T QD1 LEU 50 - HB3 LYS+ 58 2.62 +/- 0.85 98.980% * 95.3708% (0.77 10.00 3.53 36.22) = 99.995% kept T QG2 ILE 79 - HB3 LYS+ 58 7.42 +/- 0.75 0.568% * 0.3112% (0.25 10.00 0.02 0.02) = 0.002% T QD1 LEU 7 - HB3 LYS+ 58 8.65 +/- 1.09 0.159% * 0.7705% (0.62 10.00 0.02 0.02) = 0.001% T QD1 LEU 68 - HB3 LYS+ 58 10.29 +/- 1.28 0.055% * 0.9537% (0.77 10.00 0.02 0.02) = 0.001% T QG2 ILE 9 - HB3 LYS+ 58 12.71 +/- 1.66 0.080% * 0.6115% (0.49 10.00 0.02 0.02) = 0.001% T QG2 THR 10 - HB3 LYS+ 58 12.52 +/- 1.39 0.047% * 0.7641% (0.61 10.00 0.02 0.02) = 0.000% T QD1 ILE 9 - HB3 LYS+ 58 11.62 +/- 1.05 0.036% * 0.7321% (0.59 10.00 0.02 0.02) = 0.000% T HG LEU 71 - HB3 LYS+ 58 10.72 +/- 1.44 0.048% * 0.1995% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LYS+ 58 13.90 +/- 0.96 0.016% * 0.0344% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LYS+ 58 15.71 +/- 0.92 0.007% * 0.0652% (0.52 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LYS+ 58 16.47 +/- 1.08 0.005% * 0.0571% (0.46 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LYS+ 58 19.19 +/- 1.46 0.002% * 0.0988% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LYS+ 58 50.22 +/-12.03 0.000% * 0.0311% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.03 A, kept. Peak 2244 (1.44, 1.86, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 6.29, residual support = 266.6: O T HB3 LYS+ 58 - HB2 LYS+ 58 1.75 +/- 0.00 95.727% * 72.5413% (0.81 10.0 10.00 6.27 266.58) = 98.362% kept O HG2 LYS+ 58 - HB2 LYS+ 58 2.97 +/- 0.13 4.246% * 27.2369% (0.30 10.0 1.00 7.05 266.58) = 1.638% kept HG12 ILE 79 - HB2 LYS+ 58 7.66 +/- 1.10 0.021% * 0.0248% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HB2 LYS+ 58 10.05 +/- 1.08 0.003% * 0.0711% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 LYS+ 58 11.67 +/- 1.93 0.002% * 0.0181% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 58 15.94 +/- 1.17 0.000% * 0.0726% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 58 17.35 +/- 1.61 0.000% * 0.0353% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2245 (4.38, 1.86, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 9.12, residual support = 264.4: O T HA LYS+ 58 - HB2 LYS+ 58 2.64 +/- 0.19 95.642% * 77.3843% (0.78 10.0 10.00 9.16 266.58) = 98.745% kept T HA1 GLY 59 - HB2 LYS+ 58 4.61 +/- 0.29 4.219% * 22.2945% (0.23 1.0 10.00 5.49 91.63) = 1.255% kept HA GLN 56 - HB2 LYS+ 58 8.44 +/- 0.29 0.096% * 0.0247% (0.25 1.0 1.00 0.02 1.16) = 0.000% HA ASP- 70 - HB2 LYS+ 58 10.87 +/- 1.52 0.032% * 0.0670% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 58 15.19 +/- 1.72 0.003% * 0.0551% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HB2 LYS+ 58 13.99 +/- 1.75 0.006% * 0.0223% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB2 LYS+ 58 18.71 +/- 1.34 0.001% * 0.0719% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LYS+ 58 50.79 +/-13.21 0.001% * 0.0802% (0.81 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2246 (4.38, 1.45, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 8.35, residual support = 266.6: O T HA LYS+ 58 - HB3 LYS+ 58 2.90 +/- 0.14 95.868% * 99.3834% (0.81 10.0 10.00 8.35 266.58) = 99.999% kept HA1 GLY 59 - HB3 LYS+ 58 5.17 +/- 0.35 3.662% * 0.0154% (0.12 1.0 1.00 0.02 91.63) = 0.001% HA GLN 56 - HB3 LYS+ 58 7.25 +/- 0.38 0.420% * 0.0174% (0.14 1.0 1.00 0.02 1.16) = 0.000% T HA ALA 65 - HB3 LYS+ 58 16.26 +/- 2.73 0.011% * 0.2218% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 70 - HB3 LYS+ 58 12.02 +/- 1.16 0.025% * 0.0644% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB3 LYS+ 58 15.58 +/- 1.34 0.005% * 0.0864% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HB3 LYS+ 58 14.79 +/- 1.37 0.007% * 0.0447% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB3 LYS+ 58 18.84 +/- 1.10 0.001% * 0.0723% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LYS+ 58 50.38 +/-13.34 0.001% * 0.0942% (0.77 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2247 (4.38, 1.42, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.945, support = 8.18, residual support = 266.6: O T HA LYS+ 58 - HG2 LYS+ 58 2.90 +/- 0.60 91.774% * 99.3834% (0.94 10.0 10.00 8.18 266.58) = 99.999% kept HA1 GLY 59 - HG2 LYS+ 58 6.19 +/- 1.04 7.165% * 0.0154% (0.15 1.0 1.00 0.02 91.63) = 0.001% HA GLN 56 - HG2 LYS+ 58 6.84 +/- 1.08 1.018% * 0.0174% (0.17 1.0 1.00 0.02 1.16) = 0.000% HA ASP- 70 - HG2 LYS+ 58 12.36 +/- 1.37 0.023% * 0.0644% (0.61 1.0 1.00 0.02 0.02) = 0.000% T HA ALA 65 - HG2 LYS+ 58 17.23 +/- 2.53 0.005% * 0.2218% (0.21 1.0 10.00 0.02 0.02) = 0.000% HA VAL 4 - HG2 LYS+ 58 16.72 +/- 1.13 0.005% * 0.0864% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HG2 LYS+ 58 15.71 +/- 1.19 0.006% * 0.0447% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 LYS+ 58 51.41 +/-13.82 0.001% * 0.0942% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HG2 LYS+ 58 20.19 +/- 0.87 0.001% * 0.0723% (0.69 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2248 (1.57, 1.33, 23.75 ppm): 12 chemical-shift based assignments, quality = 0.619, support = 5.44, residual support = 266.6: O T QD LYS+ 58 - HG3 LYS+ 58 2.35 +/- 0.12 57.567% * 57.9064% (0.69 10.0 10.00 5.24 266.58) = 65.763% kept O HB3 LYS+ 58 - HG3 LYS+ 58 2.48 +/- 0.20 42.346% * 40.9826% (0.49 10.0 1.00 5.83 266.58) = 34.237% kept HB2 LEU 57 - HG3 LYS+ 58 7.72 +/- 0.36 0.049% * 0.0420% (0.50 1.0 1.00 0.02 185.26) = 0.000% T HG2 ARG+ 47 - HG3 LYS+ 58 13.69 +/- 0.93 0.002% * 0.5478% (0.65 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 LYS+ 58 11.90 +/- 1.12 0.004% * 0.0715% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HG3 LYS+ 58 11.59 +/- 2.06 0.010% * 0.0246% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 LYS+ 58 9.69 +/- 0.98 0.014% * 0.0140% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HG3 LYS+ 58 13.19 +/- 0.93 0.002% * 0.0328% (0.39 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 LYS+ 58 11.55 +/- 1.56 0.005% * 0.0123% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 20 - HG3 LYS+ 58 19.93 +/- 0.72 0.000% * 0.2461% (0.29 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 LYS+ 58 21.29 +/- 1.33 0.000% * 0.0715% (0.85 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 LYS+ 58 57.76 +/-13.01 0.000% * 0.0484% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2249 (1.86, 1.33, 23.75 ppm): 12 chemical-shift based assignments, quality = 0.939, support = 6.51, residual support = 266.6: O HB2 LYS+ 58 - HG3 LYS+ 58 2.57 +/- 0.20 96.589% * 99.3680% (0.94 10.0 6.51 266.58) = 99.999% kept HB2 LEU 50 - HG3 LYS+ 58 5.10 +/- 1.05 3.123% * 0.0198% (0.19 1.0 0.02 36.22) = 0.001% QB GLU- 60 - HG3 LYS+ 58 7.88 +/- 1.39 0.268% * 0.0948% (0.90 1.0 0.02 1.15) = 0.000% HB2 LYS+ 69 - HG3 LYS+ 58 13.41 +/- 1.01 0.005% * 0.0925% (0.87 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HG3 LYS+ 58 14.21 +/- 1.15 0.004% * 0.0728% (0.69 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 LYS+ 58 15.68 +/- 2.40 0.003% * 0.0766% (0.72 1.0 0.02 0.02) = 0.000% HB VAL 82 - HG3 LYS+ 58 16.04 +/- 1.22 0.002% * 0.0728% (0.69 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 58 19.99 +/- 4.32 0.002% * 0.0412% (0.39 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 LYS+ 58 15.81 +/- 1.32 0.002% * 0.0198% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 58 20.95 +/- 1.30 0.000% * 0.0488% (0.46 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HG3 LYS+ 58 28.74 +/- 6.84 0.001% * 0.0279% (0.26 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 58 24.98 +/- 4.69 0.000% * 0.0649% (0.61 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2250 (2.94, 1.33, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.928, support = 3.95, residual support = 266.6: O HE3 LYS+ 58 - HG3 LYS+ 58 3.25 +/- 0.49 96.212% * 99.4457% (0.93 10.0 3.95 266.58) = 99.996% kept HB2 PHE 51 - HG3 LYS+ 58 6.33 +/- 0.49 2.590% * 0.0994% (0.93 1.0 0.02 80.67) = 0.003% HB2 ASP- 55 - HG3 LYS+ 58 9.83 +/- 1.50 1.109% * 0.0737% (0.69 1.0 0.02 0.02) = 0.001% HB2 ASP- 70 - HG3 LYS+ 58 13.01 +/- 1.28 0.040% * 0.0226% (0.21 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HG3 LYS+ 58 17.25 +/- 1.40 0.008% * 0.0847% (0.79 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 LYS+ 58 14.38 +/- 1.61 0.029% * 0.0226% (0.21 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 45.58 +/-12.40 0.005% * 0.0979% (0.91 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG3 LYS+ 58 21.56 +/- 1.24 0.002% * 0.0994% (0.93 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 LYS+ 58 18.94 +/- 1.06 0.003% * 0.0226% (0.21 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 LYS+ 58 21.07 +/- 2.29 0.002% * 0.0313% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2251 (2.98, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.574, support = 0.987, residual support = 59.7: T HB2 ASP- 52 - HG3 LYS+ 58 2.95 +/- 0.60 97.982% * 97.6845% (0.57 10.00 0.99 59.67) = 99.999% kept HB2 PHE 51 - HG3 LYS+ 58 6.33 +/- 0.49 1.640% * 0.0442% (0.13 1.00 0.02 80.67) = 0.001% HB2 ASP- 55 - HG3 LYS+ 58 9.83 +/- 1.50 0.344% * 0.1225% (0.36 1.00 0.02 0.02) = 0.000% T HD3 ARG+ 47 - HG3 LYS+ 58 14.45 +/- 1.35 0.014% * 1.3414% (0.39 10.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HG3 LYS+ 58 18.03 +/- 1.19 0.003% * 0.2926% (0.85 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 LYS+ 58 22.56 +/- 4.19 0.002% * 0.3234% (0.94 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HG3 LYS+ 58 17.25 +/- 1.40 0.006% * 0.0907% (0.26 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 45.58 +/-12.40 0.008% * 0.0503% (0.15 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 LYS+ 58 31.63 +/- 6.50 0.000% * 0.0503% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2252 (4.38, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.945, support = 8.62, residual support = 266.6: O HA LYS+ 58 - HG3 LYS+ 58 3.49 +/- 0.42 94.354% * 99.5821% (0.94 10.0 8.62 266.58) = 99.999% kept HA1 GLY 59 - HG3 LYS+ 58 6.57 +/- 0.58 4.515% * 0.0154% (0.15 1.0 0.02 91.63) = 0.001% HA GLN 56 - HG3 LYS+ 58 7.73 +/- 0.77 0.969% * 0.0175% (0.17 1.0 0.02 1.16) = 0.000% HA ASP- 70 - HG3 LYS+ 58 11.69 +/- 1.25 0.102% * 0.0646% (0.61 1.0 0.02 0.02) = 0.000% HA VAL 4 - HG3 LYS+ 58 15.69 +/- 1.01 0.014% * 0.0866% (0.82 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HG3 LYS+ 58 15.02 +/- 1.14 0.021% * 0.0447% (0.42 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 LYS+ 58 51.42 +/-13.96 0.005% * 0.0944% (0.90 1.0 0.02 0.02) = 0.000% HA ALA 65 - HG3 LYS+ 58 17.11 +/- 2.45 0.016% * 0.0222% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HG3 LYS+ 58 20.08 +/- 0.90 0.004% * 0.0725% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.04 A, kept. Peak 2253 (4.37, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.875, support = 8.51, residual support = 266.6: T HA LYS+ 58 - QD LYS+ 58 2.46 +/- 0.67 99.808% * 98.3661% (0.87 10.00 8.51 266.58) = 100.000% kept T HA LYS+ 58 - HG2 ARG+ 47 12.38 +/- 1.60 0.014% * 0.8836% (0.79 10.00 0.02 0.02) = 0.000% HA ASP- 70 - QD LYS+ 58 9.77 +/- 1.94 0.122% * 0.0506% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 67 - QD LYS+ 58 13.31 +/- 1.73 0.013% * 0.0631% (0.56 1.00 0.02 0.02) = 0.000% HA ALA 65 - QD LYS+ 58 14.68 +/- 2.42 0.016% * 0.0355% (0.32 1.00 0.02 0.02) = 0.000% HA VAL 4 - QD LYS+ 58 14.83 +/- 0.85 0.005% * 0.1004% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HG2 ARG+ 47 14.35 +/- 1.10 0.009% * 0.0529% (0.47 1.00 0.02 0.02) = 0.000% HA ALA 65 - HG2 ARG+ 47 14.52 +/- 1.60 0.006% * 0.0319% (0.28 1.00 0.02 0.02) = 0.000% HA ASP- 30 - QD LYS+ 58 17.98 +/- 1.20 0.002% * 0.0589% (0.52 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HG2 ARG+ 47 17.79 +/- 0.98 0.002% * 0.0567% (0.50 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HG2 ARG+ 47 17.75 +/- 1.12 0.002% * 0.0455% (0.40 1.00 0.02 0.02) = 0.000% HA VAL 4 - HG2 ARG+ 47 20.22 +/- 0.85 0.001% * 0.0901% (0.80 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QD LYS+ 58 46.30 +/-12.16 0.001% * 0.0869% (0.77 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 ARG+ 47 46.55 +/- 9.67 0.000% * 0.0780% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.07 A, kept. Peak 2254 (4.37, 2.94, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.355, support = 6.34, residual support = 266.6: T HA LYS+ 58 - HE3 LYS+ 58 3.39 +/- 0.70 99.572% * 98.7467% (0.36 10.00 6.34 266.58) = 99.999% kept T HA ASP- 70 - HE3 LYS+ 58 10.90 +/- 1.88 0.297% * 0.3806% (0.14 10.00 0.02 0.02) = 0.001% HB2 SER 67 - HE3 LYS+ 58 15.23 +/- 1.74 0.025% * 0.0987% (0.36 1.00 0.02 0.02) = 0.000% HA ALA 65 - HE3 LYS+ 58 17.18 +/- 2.54 0.034% * 0.0649% (0.23 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HE3 LYS+ 58 52.33 +/-14.08 0.019% * 0.0798% (0.29 1.00 0.02 0.02) = 0.000% HA VAL 4 - HE3 LYS+ 58 16.94 +/- 1.74 0.010% * 0.1230% (0.44 1.00 0.02 0.02) = 0.000% T HA ASP- 30 - HE3 LYS+ 58 21.13 +/- 1.03 0.003% * 0.4628% (0.17 10.00 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 LYS+ 58 15.20 +/- 2.25 0.033% * 0.0190% (0.07 1.00 0.02 0.02) = 0.000% HA ASN 29 - HE3 LYS+ 58 18.42 +/- 1.14 0.007% * 0.0244% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.05 A, kept. Peak 2255 (4.37, 3.02, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.42, support = 7.51, residual support = 266.5: T HA LYS+ 58 - HE2 LYS+ 58 3.55 +/- 0.86 86.460% * 99.4743% (0.42 10.00 7.51 266.58) = 99.986% kept T HA LYS+ 58 - HB2 ASP- 52 5.69 +/- 0.82 13.042% * 0.0899% (0.04 10.00 0.02 59.67) = 0.014% HA ASP- 70 - HE2 LYS+ 58 11.11 +/- 1.90 0.331% * 0.0512% (0.22 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HE2 LYS+ 58 15.20 +/- 1.83 0.030% * 0.0638% (0.27 1.00 0.02 0.02) = 0.000% HA VAL 4 - HE2 LYS+ 58 16.68 +/- 1.74 0.017% * 0.1015% (0.43 1.00 0.02 0.02) = 0.000% HA ALA 65 - HE2 LYS+ 58 17.20 +/- 2.65 0.015% * 0.0359% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB2 ASP- 52 13.19 +/- 1.41 0.057% * 0.0046% (0.02 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HE2 LYS+ 58 52.18 +/-14.30 0.002% * 0.0878% (0.37 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HE2 LYS+ 58 20.93 +/- 1.19 0.003% * 0.0595% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 52 15.34 +/- 0.87 0.019% * 0.0092% (0.04 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HB2 ASP- 52 16.01 +/- 1.19 0.014% * 0.0058% (0.02 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 52 18.75 +/- 2.35 0.007% * 0.0032% (0.01 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB2 ASP- 52 21.03 +/- 0.80 0.003% * 0.0054% (0.02 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 52 51.76 +/-14.74 0.000% * 0.0079% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 1 structures by 0.16 A, kept. Peak 2256 (3.02, 2.94, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 4.27, residual support = 266.6: O T HE2 LYS+ 58 - HE3 LYS+ 58 1.75 +/- 0.00 100.000% * 99.9310% (0.44 10.0 10.00 4.27 266.58) = 100.000% kept HD3 ARG+ 47 - HE3 LYS+ 58 15.47 +/- 1.33 0.000% * 0.0200% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HE3 LYS+ 58 32.81 +/- 6.45 0.000% * 0.0491% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2257 (2.94, 3.02, 41.54 ppm): 20 chemical-shift based assignments, quality = 0.435, support = 4.27, residual support = 266.6: O T HE3 LYS+ 58 - HE2 LYS+ 58 1.75 +/- 0.00 98.753% * 99.3870% (0.43 10.0 10.00 4.27 266.58) = 100.000% kept HE3 LYS+ 58 - HB2 ASP- 52 5.24 +/- 1.25 1.106% * 0.0090% (0.04 1.0 1.00 0.02 59.67) = 0.000% HB2 PHE 51 - HB2 ASP- 52 5.65 +/- 0.48 0.102% * 0.0090% (0.04 1.0 1.00 0.02 42.94) = 0.000% HB2 PHE 51 - HE2 LYS+ 58 8.47 +/- 0.65 0.009% * 0.0994% (0.43 1.0 1.00 0.02 80.67) = 0.000% HB2 ASP- 55 - HE2 LYS+ 58 10.81 +/- 1.78 0.005% * 0.0736% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASP- 52 9.19 +/- 1.25 0.022% * 0.0067% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HE2 LYS+ 58 12.59 +/- 1.87 0.001% * 0.0226% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HE2 LYS+ 58 14.13 +/- 1.79 0.001% * 0.0226% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HE2 LYS+ 58 46.62 +/-12.14 0.000% * 0.0979% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HE2 LYS+ 58 18.22 +/- 1.96 0.000% * 0.0847% (0.37 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HE2 LYS+ 58 22.44 +/- 1.54 0.000% * 0.0994% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 ASP- 52 45.87 +/-13.49 0.000% * 0.0088% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HE2 LYS+ 58 19.68 +/- 1.63 0.000% * 0.0226% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASP- 52 17.76 +/- 1.52 0.000% * 0.0077% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HE2 LYS+ 58 23.24 +/- 2.43 0.000% * 0.0313% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 ASP- 52 14.67 +/- 1.40 0.000% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ASP- 52 16.49 +/- 1.74 0.000% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASP- 52 22.67 +/- 1.16 0.000% * 0.0090% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASP- 52 19.81 +/- 1.80 0.000% * 0.0028% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ASP- 52 19.85 +/- 0.85 0.000% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2258 (1.86, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.44, support = 6.47, residual support = 265.1: HB2 LYS+ 58 - HE2 LYS+ 58 3.42 +/- 0.89 64.023% * 92.1422% (0.44 6.50 266.58) = 99.447% kept QB GLU- 60 - HE2 LYS+ 58 8.23 +/- 1.76 5.213% * 6.1378% (0.42 0.45 1.15) = 0.539% kept HB2 LYS+ 58 - HB2 ASP- 52 4.35 +/- 0.95 26.463% * 0.0256% (0.04 0.02 59.67) = 0.011% HB2 LEU 50 - HE2 LYS+ 58 6.71 +/- 1.28 1.302% * 0.0566% (0.09 0.02 36.22) = 0.001% HB2 LEU 50 - HB2 ASP- 52 6.29 +/- 0.45 2.598% * 0.0051% (0.01 0.02 6.63) = 0.000% HB2 LYS+ 69 - HE2 LYS+ 58 13.40 +/- 1.62 0.024% * 0.2639% (0.41 0.02 0.02) = 0.000% QB GLU- 60 - HB2 ASP- 52 9.75 +/- 1.40 0.228% * 0.0244% (0.04 0.02 0.02) = 0.000% QB LYS+ 32 - HE2 LYS+ 58 15.27 +/- 1.33 0.011% * 0.2076% (0.32 0.02 0.02) = 0.000% HB VAL 82 - HE2 LYS+ 58 17.63 +/- 1.45 0.005% * 0.2076% (0.32 0.02 0.02) = 0.000% HG3 PRO 17 - HE2 LYS+ 58 17.92 +/- 2.55 0.004% * 0.2184% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 69 - HB2 ASP- 52 14.26 +/- 1.01 0.022% * 0.0238% (0.04 0.02 0.02) = 0.000% QB GLU- 89 - HE2 LYS+ 58 21.05 +/- 4.46 0.003% * 0.1175% (0.18 0.02 0.02) = 0.000% HG3 GLU- 3 - HE2 LYS+ 58 16.25 +/- 1.98 0.007% * 0.0566% (0.09 0.02 0.02) = 0.000% HG3 PRO 17 - HB2 ASP- 52 14.45 +/- 1.76 0.016% * 0.0197% (0.03 0.02 0.02) = 0.000% QB LYS+ 32 - HB2 ASP- 52 15.04 +/- 1.01 0.014% * 0.0188% (0.03 0.02 0.02) = 0.000% QB GLU- 101 - HB2 ASP- 52 29.11 +/- 8.03 0.037% * 0.0072% (0.01 0.02 0.02) = 0.000% QB GLU- 101 - HE2 LYS+ 58 29.74 +/- 6.67 0.002% * 0.0795% (0.12 0.02 0.02) = 0.000% HB VAL 82 - HB2 ASP- 52 16.56 +/- 1.04 0.007% * 0.0188% (0.03 0.02 0.02) = 0.000% HB VAL 39 - HE2 LYS+ 58 22.65 +/- 1.43 0.001% * 0.1391% (0.22 0.02 0.02) = 0.000% QB GLU- 98 - HE2 LYS+ 58 25.93 +/- 5.02 0.001% * 0.1849% (0.29 0.02 0.02) = 0.000% HG3 GLU- 3 - HB2 ASP- 52 15.76 +/- 1.02 0.011% * 0.0051% (0.01 0.02 0.02) = 0.000% QB GLU- 89 - HB2 ASP- 52 20.88 +/- 4.05 0.003% * 0.0106% (0.02 0.02 0.02) = 0.000% QB GLU- 98 - HB2 ASP- 52 25.54 +/- 5.50 0.002% * 0.0167% (0.03 0.02 0.02) = 0.000% HB VAL 39 - HB2 ASP- 52 21.06 +/- 1.50 0.002% * 0.0126% (0.02 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 1 structures by 0.18 A, kept. Peak 2259 (1.57, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.32, support = 5.85, residual support = 266.1: O QD LYS+ 58 - HE2 LYS+ 58 2.43 +/- 0.13 77.459% * 78.0883% (0.32 10.0 1.00 5.84 266.58) = 98.336% kept HB3 LYS+ 58 - HE2 LYS+ 58 4.23 +/- 0.60 4.901% * 18.7344% (0.23 1.0 1.00 6.78 266.58) = 1.493% kept HB3 LYS+ 58 - HB2 ASP- 52 3.91 +/- 0.75 10.281% * 1.0192% (0.02 1.0 1.00 4.08 59.67) = 0.170% QD LYS+ 58 - HB2 ASP- 52 4.27 +/- 0.87 7.157% * 0.0071% (0.03 1.0 1.00 0.02 59.67) = 0.001% HB2 LEU 57 - HE2 LYS+ 58 8.21 +/- 1.14 0.092% * 0.0566% (0.23 1.0 1.00 0.02 185.26) = 0.000% QD LYS+ 69 - HE2 LYS+ 58 11.62 +/- 1.58 0.010% * 0.0964% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HE2 LYS+ 58 11.98 +/- 2.01 0.010% * 0.0332% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HE2 LYS+ 58 11.11 +/- 1.93 0.017% * 0.0166% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HE2 LYS+ 58 13.32 +/- 1.73 0.004% * 0.0442% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HE2 LYS+ 58 11.28 +/- 0.93 0.009% * 0.0188% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HE2 LYS+ 58 14.65 +/- 1.38 0.002% * 0.0739% (0.30 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 34 - HE2 LYS+ 58 22.56 +/- 1.51 0.000% * 0.9644% (0.40 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 ASP- 52 9.40 +/- 0.51 0.025% * 0.0051% (0.02 1.0 1.00 0.02 22.22) = 0.000% T HG2 ARG+ 47 - HB2 ASP- 52 15.15 +/- 1.38 0.002% * 0.0667% (0.03 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 ASP- 52 12.70 +/- 1.34 0.005% * 0.0087% (0.04 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HE2 LYS+ 58 58.32 +/-13.50 0.000% * 0.6522% (0.27 1.0 10.00 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 ASP- 52 10.52 +/- 0.74 0.014% * 0.0017% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HB2 ASP- 52 13.35 +/- 1.96 0.006% * 0.0030% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 ASP- 52 13.80 +/- 0.91 0.003% * 0.0040% (0.02 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 ASP- 52 13.30 +/- 1.68 0.005% * 0.0015% (0.01 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE2 LYS+ 58 21.70 +/- 1.35 0.000% * 0.0332% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 ASP- 52 21.58 +/- 0.96 0.000% * 0.0087% (0.04 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 ASP- 52 19.22 +/- 1.05 0.000% * 0.0030% (0.01 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HB2 ASP- 52 58.13 +/-13.43 0.000% * 0.0589% (0.02 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2260 (1.44, 3.02, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.208, support = 5.54, residual support = 263.3: O HG2 LYS+ 58 - HE2 LYS+ 58 3.16 +/- 0.62 46.759% * 50.9964% (0.17 10.0 5.34 266.58) = 82.536% kept HB3 LYS+ 58 - HE2 LYS+ 58 4.23 +/- 0.60 9.951% * 46.0414% (0.44 1.0 6.78 266.58) = 15.858% kept HB3 LYS+ 58 - HB2 ASP- 52 3.91 +/- 0.75 18.475% * 2.5047% (0.04 1.0 4.08 59.67) = 1.602% kept HG2 LYS+ 58 - HB2 ASP- 52 3.90 +/- 0.80 24.240% * 0.0046% (0.02 1.0 0.02 59.67) = 0.004% HG2 ARG+ 78 - HB2 ASP- 52 8.25 +/- 1.39 0.363% * 0.0120% (0.04 1.0 0.02 2.75) = 0.000% HG12 ILE 79 - HE2 LYS+ 58 10.17 +/- 1.33 0.051% * 0.0463% (0.15 1.0 0.02 0.02) = 0.000% HG2 ARG+ 78 - HE2 LYS+ 58 11.98 +/- 1.27 0.017% * 0.1332% (0.43 1.0 0.02 0.02) = 0.000% HG12 ILE 79 - HB2 ASP- 52 8.66 +/- 0.87 0.119% * 0.0042% (0.01 1.0 0.02 0.14) = 0.000% HG3 LYS+ 66 - HE2 LYS+ 58 12.69 +/- 2.28 0.014% * 0.0339% (0.11 1.0 0.02 0.02) = 0.000% HG13 ILE 9 - HE2 LYS+ 58 18.50 +/- 1.72 0.001% * 0.1359% (0.44 1.0 0.02 0.02) = 0.000% QB ALA 13 - HE2 LYS+ 58 19.38 +/- 1.58 0.001% * 0.0661% (0.22 1.0 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 ASP- 52 16.27 +/- 1.05 0.002% * 0.0123% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 ASP- 52 14.72 +/- 1.84 0.004% * 0.0031% (0.01 1.0 0.02 0.02) = 0.000% QB ALA 13 - HB2 ASP- 52 17.96 +/- 1.39 0.001% * 0.0060% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2261 (1.33, 3.02, 41.54 ppm): 26 chemical-shift based assignments, quality = 0.437, support = 5.88, residual support = 265.9: O HG3 LYS+ 58 - HE2 LYS+ 58 2.92 +/- 0.57 39.955% * 84.2210% (0.44 10.0 5.87 266.58) = 97.222% kept HB3 LYS+ 58 - HE2 LYS+ 58 4.23 +/- 0.60 6.019% * 14.5098% (0.23 1.0 6.78 266.58) = 2.523% kept HB3 LYS+ 58 - HB2 ASP- 52 3.91 +/- 0.75 10.768% * 0.7893% (0.02 1.0 4.08 59.67) = 0.246% HG3 LYS+ 58 - HB2 ASP- 52 2.95 +/- 0.60 43.147% * 0.0076% (0.04 1.0 0.02 59.67) = 0.009% QG LYS+ 109 - HE2 LYS+ 58 44.31 +/-12.62 0.070% * 0.0147% (0.08 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HE2 LYS+ 58 14.15 +/- 1.53 0.004% * 0.0378% (0.20 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HE2 LYS+ 58 15.43 +/- 1.60 0.003% * 0.0282% (0.15 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HE2 LYS+ 58 14.01 +/- 1.37 0.004% * 0.0167% (0.09 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HE2 LYS+ 58 14.51 +/- 1.19 0.004% * 0.0147% (0.08 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HE2 LYS+ 58 18.82 +/- 1.14 0.001% * 0.0703% (0.37 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HE2 LYS+ 58 20.30 +/- 1.24 0.000% * 0.0835% (0.44 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE2 LYS+ 58 18.55 +/- 1.50 0.001% * 0.0378% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HE2 LYS+ 58 20.11 +/- 1.72 0.000% * 0.0443% (0.23 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 52 14.14 +/- 1.21 0.005% * 0.0025% (0.01 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 ASP- 52 15.41 +/- 1.13 0.002% * 0.0034% (0.02 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 ASP- 52 17.84 +/- 1.05 0.001% * 0.0075% (0.04 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 ASP- 52 43.91 +/-13.07 0.005% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 ASP- 52 16.09 +/- 0.91 0.002% * 0.0034% (0.02 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 ASP- 52 17.50 +/- 1.04 0.001% * 0.0064% (0.03 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 ASP- 52 14.16 +/- 0.62 0.003% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 ASP- 52 17.62 +/- 1.20 0.001% * 0.0040% (0.02 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HE2 LYS+ 58 23.62 +/- 3.88 0.000% * 0.0147% (0.08 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 ASP- 52 14.87 +/- 1.07 0.002% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HE2 LYS+ 58 70.70 +/-14.65 0.000% * 0.0703% (0.37 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 ASP- 52 23.65 +/- 3.61 0.000% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 ASP- 52 70.64 +/-14.81 0.000% * 0.0064% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2262 (1.85, 1.58, 27.63 ppm): 22 chemical-shift based assignments, quality = 0.8, support = 6.23, residual support = 265.1: O HB2 LYS+ 58 - QD LYS+ 58 2.68 +/- 0.43 84.088% * 89.8123% (0.80 10.0 6.25 266.58) = 99.344% kept HB2 LEU 50 - QD LYS+ 58 5.02 +/- 0.98 5.441% * 9.0454% (0.49 1.0 3.32 36.22) = 0.647% kept QB GLU- 60 - HG2 ARG+ 47 6.08 +/- 2.02 6.916% * 0.0564% (0.50 1.0 0.02 0.29) = 0.005% QB GLU- 60 - QD LYS+ 58 6.50 +/- 1.47 1.615% * 0.0628% (0.56 1.0 0.02 1.15) = 0.001% HB VAL 82 - HG2 ARG+ 47 6.50 +/- 1.05 0.961% * 0.0922% (0.82 1.0 0.02 44.13) = 0.001% QB LYS+ 32 - HG2 ARG+ 47 7.45 +/- 0.68 0.245% * 0.0922% (0.82 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HG2 ARG+ 47 10.21 +/- 3.80 0.553% * 0.0126% (0.11 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 ARG+ 47 9.76 +/- 1.19 0.060% * 0.0489% (0.44 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG2 ARG+ 47 9.92 +/- 1.17 0.052% * 0.0382% (0.34 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - QD LYS+ 58 12.87 +/- 1.21 0.010% * 0.1026% (0.92 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 ARG+ 47 12.56 +/- 1.66 0.011% * 0.0807% (0.72 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - QD LYS+ 58 11.89 +/- 1.49 0.013% * 0.0586% (0.52 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - QD LYS+ 58 15.42 +/- 2.14 0.007% * 0.1033% (0.92 1.0 0.02 0.02) = 0.000% HB VAL 82 - QD LYS+ 58 14.73 +/- 0.97 0.004% * 0.1026% (0.92 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 ARG+ 47 15.25 +/- 1.54 0.004% * 0.0928% (0.83 1.0 0.02 0.02) = 0.000% HB VAL 39 - HG2 ARG+ 47 12.64 +/- 0.80 0.010% * 0.0163% (0.15 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD LYS+ 58 15.17 +/- 1.25 0.003% * 0.0426% (0.38 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HG2 ARG+ 47 18.69 +/- 3.54 0.002% * 0.0259% (0.23 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 ARG+ 47 19.06 +/- 0.88 0.001% * 0.0527% (0.47 1.0 0.02 0.02) = 0.000% QB GLU- 89 - QD LYS+ 58 17.77 +/- 3.79 0.002% * 0.0140% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 39 - QD LYS+ 58 19.39 +/- 0.96 0.001% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% QB GLU- 98 - QD LYS+ 58 22.50 +/- 3.94 0.000% * 0.0288% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.11 A, kept. Peak 2263 (1.33, 1.58, 27.63 ppm): 26 chemical-shift based assignments, quality = 0.558, support = 5.13, residual support = 239.8: O HG3 LYS+ 58 - QD LYS+ 58 2.35 +/- 0.12 14.926% * 58.0538% (0.92 10.0 5.24 266.58) = 51.511% kept O HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 82.939% * 9.1333% (0.15 10.0 4.96 207.09) = 45.032% kept O HB3 LYS+ 58 - QD LYS+ 58 3.33 +/- 0.21 1.962% * 29.5047% (0.47 10.0 5.68 266.58) = 3.442% kept QG2 THR 10 - HG2 ARG+ 47 7.46 +/- 1.24 0.089% * 2.6895% (0.28 1.0 3.08 6.61) = 0.014% HG12 ILE 48 - HG2 ARG+ 47 6.39 +/- 0.75 0.047% * 0.0103% (0.16 1.0 0.02 56.11) = 0.000% QG LYS+ 92 - HG2 ARG+ 47 13.46 +/- 4.29 0.020% * 0.0091% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - QD LYS+ 58 39.19 +/-10.94 0.007% * 0.0102% (0.16 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HG2 ARG+ 47 10.89 +/- 0.59 0.002% * 0.0436% (0.69 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 11.02 +/- 1.43 0.002% * 0.0234% (0.37 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - QD LYS+ 58 11.89 +/- 1.59 0.001% * 0.0260% (0.41 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 47 11.95 +/- 1.56 0.001% * 0.0265% (0.42 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 47 13.69 +/- 0.93 0.000% * 0.0522% (0.83 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 58 11.58 +/- 1.02 0.001% * 0.0115% (0.18 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 58 13.03 +/- 1.30 0.001% * 0.0194% (0.31 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD LYS+ 58 11.83 +/- 0.78 0.001% * 0.0102% (0.16 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - QD LYS+ 58 16.03 +/- 0.69 0.000% * 0.0485% (0.77 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 47 16.44 +/- 1.12 0.000% * 0.0517% (0.82 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD LYS+ 58 17.61 +/- 0.61 0.000% * 0.0575% (0.92 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 15.91 +/- 1.12 0.000% * 0.0234% (0.37 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD LYS+ 58 16.10 +/- 0.67 0.000% * 0.0260% (0.41 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 58 17.80 +/- 0.82 0.000% * 0.0305% (0.49 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 47 21.14 +/- 0.79 0.000% * 0.0274% (0.44 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 58 20.19 +/- 3.50 0.000% * 0.0102% (0.16 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 39.11 +/- 8.39 0.000% * 0.0091% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 ARG+ 47 64.46 +/-13.76 0.000% * 0.0436% (0.69 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD LYS+ 58 62.86 +/-12.63 0.000% * 0.0485% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 2264 (6.83, 2.94, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 3.16, residual support = 21.9: QE TYR 77 - HE3 LYS+ 58 4.30 +/- 1.39 100.000% *100.0000% (0.42 3.16 21.91) = 100.000% kept Distance limit 4.87 A violated in 3 structures by 0.32 A, kept. Peak 2265 (6.83, 3.02, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.348, support = 3.2, residual support = 19.6: T QE TYR 77 - HE2 LYS+ 58 3.96 +/- 1.70 28.045% * 91.7131% (0.42 10.00 3.22 21.91) = 81.180% kept T QE TYR 77 - HB2 ASP- 52 2.42 +/- 0.51 71.955% * 8.2869% (0.04 10.00 3.13 9.45) = 18.820% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2266 (4.77, 3.02, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2267 (4.63, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.373, support = 7.09, residual support = 207.1: O T HA ARG+ 47 - HG2 ARG+ 47 2.56 +/- 0.49 99.184% * 93.6866% (0.37 10.0 10.00 7.09 207.09) = 99.999% kept HA LEU 61 - HG2 ARG+ 47 7.27 +/- 1.16 0.708% * 0.0521% (0.21 1.0 1.00 0.02 3.88) = 0.000% T HA ARG+ 47 - QD LYS+ 58 12.97 +/- 0.73 0.009% * 1.0429% (0.41 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 15 - HG2 ARG+ 47 16.27 +/- 1.92 0.004% * 1.9767% (0.79 1.0 10.00 0.02 0.02) = 0.000% HA LEU 61 - QD LYS+ 58 9.68 +/- 1.81 0.055% * 0.0580% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HG2 ARG+ 47 14.07 +/- 1.31 0.009% * 0.1745% (0.69 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 15 - QD LYS+ 58 20.49 +/- 2.08 0.001% * 2.2005% (0.87 1.0 10.00 0.02 0.02) = 0.000% HA THR 42 - HG2 ARG+ 47 13.62 +/- 0.75 0.007% * 0.1673% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - QD LYS+ 58 12.63 +/- 1.74 0.018% * 0.0580% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - QD LYS+ 58 16.33 +/- 1.22 0.002% * 0.1943% (0.77 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - HG2 ARG+ 47 15.68 +/- 1.02 0.004% * 0.0521% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA THR 42 - QD LYS+ 58 21.70 +/- 0.88 0.000% * 0.1863% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - QD LYS+ 58 62.56 +/-13.28 0.000% * 0.0793% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 63.67 +/-13.76 0.000% * 0.0713% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2268 (4.77, 1.58, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2269 (6.85, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 3.5, residual support = 21.9: QE TYR 77 - QD LYS+ 58 3.69 +/- 0.68 92.339% * 98.8412% (0.80 3.50 21.91) = 99.971% kept HE22 GLN 56 - QD LYS+ 58 7.67 +/- 2.13 7.616% * 0.3429% (0.49 0.02 1.16) = 0.029% QE TYR 77 - HG2 ARG+ 47 14.64 +/- 1.24 0.032% * 0.5079% (0.72 0.02 0.02) = 0.000% HE22 GLN 56 - HG2 ARG+ 47 17.36 +/- 1.80 0.013% * 0.3080% (0.44 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.04 A, kept. Peak 2270 (9.49, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 9.15, residual support = 266.6: HN LYS+ 58 - QD LYS+ 58 3.96 +/- 0.69 98.664% * 99.6630% (0.92 9.15 266.58) = 99.998% kept HN LYS+ 58 - HG2 ARG+ 47 10.43 +/- 1.48 0.611% * 0.1956% (0.83 0.02 0.02) = 0.001% HN THR 10 - HG2 ARG+ 47 10.25 +/- 1.01 0.659% * 0.0669% (0.28 0.02 6.61) = 0.000% HN THR 10 - QD LYS+ 58 14.47 +/- 0.98 0.066% * 0.0745% (0.32 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.04 A, kept. Peak 2271 (8.23, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 4.78, residual support = 59.7: HN ASP- 52 - QD LYS+ 58 4.20 +/- 1.46 92.652% * 97.1823% (0.80 4.78 59.67) = 99.984% kept HN ASP- 90 - HG2 ARG+ 47 11.71 +/- 3.25 4.055% * 0.2048% (0.40 0.02 0.02) = 0.009% HN ASP- 70 - QD LYS+ 58 10.64 +/- 1.76 2.265% * 0.1302% (0.26 0.02 0.02) = 0.003% HN THR 111 - QD LYS+ 58 47.67 +/-12.55 0.341% * 0.4674% (0.92 0.02 0.02) = 0.002% HN ASP- 93 - HG2 ARG+ 47 14.55 +/- 4.82 0.458% * 0.2891% (0.57 0.02 0.02) = 0.001% HN ASP- 52 - HG2 ARG+ 47 14.17 +/- 1.30 0.136% * 0.3650% (0.72 0.02 0.02) = 0.001% HN ASP- 70 - HG2 ARG+ 47 17.06 +/- 0.96 0.047% * 0.1170% (0.23 0.02 0.02) = 0.000% HN ASP- 90 - QD LYS+ 58 20.77 +/- 2.81 0.022% * 0.2280% (0.45 0.02 0.02) = 0.000% HN ASP- 93 - QD LYS+ 58 21.98 +/- 3.76 0.015% * 0.3218% (0.64 0.02 0.02) = 0.000% HN THR 111 - HG2 ARG+ 47 48.03 +/-10.33 0.002% * 0.4199% (0.83 0.02 0.02) = 0.000% HN ARG+ 115 - QD LYS+ 58 57.32 +/-12.88 0.004% * 0.1446% (0.29 0.02 0.02) = 0.000% HN ARG+ 115 - HG2 ARG+ 47 58.21 +/-12.25 0.001% * 0.1299% (0.26 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.20 A, kept. Peak 2272 (8.37, 1.58, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.634, support = 3.37, residual support = 36.1: HN LEU 50 - QD LYS+ 58 5.72 +/- 0.63 70.724% * 94.3421% (0.64 3.38 36.22) = 99.803% kept HN LEU 50 - HG2 ARG+ 47 7.82 +/- 1.37 19.857% * 0.5013% (0.57 0.02 0.02) = 0.149% HN THR 11 - HG2 ARG+ 47 9.38 +/- 1.18 5.196% * 0.4132% (0.47 0.02 0.02) = 0.032% HN ASN 88 - HG2 ARG+ 47 10.08 +/- 1.34 3.459% * 0.2029% (0.23 0.02 0.02) = 0.010% HN VAL 4 - QD LYS+ 58 15.83 +/- 0.87 0.163% * 0.7286% (0.83 0.02 0.02) = 0.002% HN ASP- 104 - QD LYS+ 58 33.94 +/- 7.68 0.103% * 0.8053% (0.92 0.02 0.02) = 0.001% HN THR 11 - QD LYS+ 58 15.53 +/- 0.87 0.176% * 0.4600% (0.52 0.02 0.02) = 0.001% HN GLU- 3 - QD LYS+ 58 17.03 +/- 1.03 0.106% * 0.1608% (0.18 0.02 0.02) = 0.000% HN ASP- 105 - QD LYS+ 58 36.11 +/- 8.27 0.055% * 0.2259% (0.26 0.02 0.02) = 0.000% HN VAL 4 - HG2 ARG+ 47 22.71 +/- 0.89 0.019% * 0.6545% (0.75 0.02 0.02) = 0.000% HN ASN 88 - QD LYS+ 58 20.04 +/- 1.28 0.040% * 0.2259% (0.26 0.02 0.02) = 0.000% HN GLU- 98 - HG2 ARG+ 47 20.44 +/- 3.87 0.065% * 0.0988% (0.11 0.02 0.02) = 0.000% HN ASP- 104 - HG2 ARG+ 47 31.75 +/- 5.26 0.006% * 0.7234% (0.82 0.02 0.02) = 0.000% HN GLU- 3 - HG2 ARG+ 47 23.88 +/- 0.90 0.013% * 0.1444% (0.16 0.02 0.02) = 0.000% HN GLU- 98 - QD LYS+ 58 24.77 +/- 4.30 0.016% * 0.1100% (0.13 0.02 0.02) = 0.000% HN ASP- 105 - HG2 ARG+ 47 34.47 +/- 5.68 0.003% * 0.2029% (0.23 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 7 structures by 0.81 A, kept. Peak 2273 (5.14, 1.33, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.31, residual support = 80.7: HA PHE 51 - HG3 LYS+ 58 4.09 +/- 0.43 99.580% * 99.5830% (0.91 5.31 80.67) = 99.999% kept HA LEU 7 - HG3 LYS+ 58 10.76 +/- 1.14 0.401% * 0.2970% (0.72 0.02 0.02) = 0.001% HA THR 11 - HG3 LYS+ 58 17.72 +/- 0.99 0.018% * 0.1200% (0.29 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.02 A, kept. Peak 2274 (6.85, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.613, support = 3.5, residual support = 21.9: QE TYR 77 - HG3 LYS+ 58 2.81 +/- 0.66 98.629% * 99.3288% (0.61 3.50 21.91) = 99.991% kept HE22 GLN 56 - HG3 LYS+ 58 8.72 +/- 1.72 1.371% * 0.6712% (0.72 0.02 1.16) = 0.009% Distance limit 4.30 A violated in 0 structures by 0.01 A, kept. Peak 2275 (8.23, 1.33, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 6.76, residual support = 59.7: HN ASP- 52 - HG3 LYS+ 58 3.38 +/- 0.69 99.874% * 99.0674% (0.82 6.76 59.67) = 100.000% kept HN ASP- 70 - HG3 LYS+ 58 12.33 +/- 1.11 0.107% * 0.0940% (0.26 0.02 0.02) = 0.000% HN THR 111 - HG3 LYS+ 58 52.97 +/-14.34 0.014% * 0.3374% (0.94 0.02 0.02) = 0.000% HN ASP- 93 - HG3 LYS+ 58 24.67 +/- 3.95 0.002% * 0.2323% (0.65 0.02 0.02) = 0.000% HN ASP- 90 - HG3 LYS+ 58 23.36 +/- 3.07 0.003% * 0.1646% (0.46 0.02 0.02) = 0.000% HN ARG+ 115 - HG3 LYS+ 58 63.85 +/-14.62 0.000% * 0.1044% (0.29 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2276 (9.49, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 9.53, residual support = 266.6: HN LYS+ 58 - HG3 LYS+ 58 4.07 +/- 0.34 99.959% * 99.9283% (0.94 9.53 266.58) = 100.000% kept HN THR 10 - HG3 LYS+ 58 15.23 +/- 1.25 0.041% * 0.0717% (0.32 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.14 A, kept. Peak 2277 (5.14, 1.42, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.3, residual support = 80.7: T HA PHE 51 - HG2 LYS+ 58 3.55 +/- 0.85 99.865% * 99.8890% (0.91 10.00 5.30 80.67) = 100.000% kept HA LEU 7 - HG2 LYS+ 58 11.43 +/- 1.47 0.124% * 0.0791% (0.72 1.00 0.02 0.02) = 0.000% HA THR 11 - HG2 LYS+ 58 17.39 +/- 1.27 0.011% * 0.0319% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2278 (6.85, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 3.5, residual support = 21.9: QE TYR 77 - HG2 LYS+ 58 4.12 +/- 0.83 92.409% * 99.3291% (0.61 3.50 21.91) = 99.945% kept HE22 GLN 56 - HG2 LYS+ 58 8.13 +/- 1.90 7.591% * 0.6709% (0.72 0.02 1.16) = 0.055% Distance limit 4.35 A violated in 1 structures by 0.20 A, kept. Peak 2279 (8.23, 1.42, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 6.51, residual support = 59.7: HN ASP- 52 - HG2 LYS+ 58 3.31 +/- 0.87 99.907% * 99.0324% (0.82 6.51 59.67) = 100.000% kept HN ASP- 70 - HG2 LYS+ 58 13.04 +/- 1.13 0.074% * 0.0975% (0.26 0.02 0.02) = 0.000% HN THR 111 - HG2 LYS+ 58 52.93 +/-14.25 0.014% * 0.3500% (0.94 0.02 0.02) = 0.000% HN ASP- 90 - HG2 LYS+ 58 22.52 +/- 3.00 0.003% * 0.1708% (0.46 0.02 0.02) = 0.000% HN ASP- 93 - HG2 LYS+ 58 24.09 +/- 4.07 0.002% * 0.2410% (0.65 0.02 0.02) = 0.000% HN ARG+ 115 - HG2 LYS+ 58 63.72 +/-14.71 0.000% * 0.1083% (0.29 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2280 (9.49, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 8.94, residual support = 266.6: HN LYS+ 58 - HG2 LYS+ 58 3.34 +/- 0.54 99.984% * 99.9236% (0.94 8.94 266.58) = 100.000% kept HN THR 10 - HG2 LYS+ 58 15.12 +/- 1.44 0.016% * 0.0764% (0.32 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 2281 (6.89, 1.45, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.648, support = 8.27, residual support = 91.6: HN GLY 59 - HB3 LYS+ 58 3.52 +/- 0.25 99.268% * 99.8971% (0.65 8.27 91.63) = 99.999% kept HE22 GLN 56 - HB3 LYS+ 58 9.13 +/- 1.34 0.732% * 0.1029% (0.28 0.02 1.16) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2282 (9.49, 1.45, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 9.8, residual support = 266.6: O HN LYS+ 58 - HB3 LYS+ 58 2.29 +/- 0.13 99.998% * 99.9658% (0.81 10.0 9.80 266.58) = 100.000% kept HN THR 10 - HB3 LYS+ 58 13.66 +/- 1.12 0.002% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2283 (9.49, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 10.4, residual support = 266.6: O HN LYS+ 58 - HB2 LYS+ 58 3.44 +/- 0.20 99.980% * 99.9658% (0.81 10.0 10.44 266.58) = 100.000% kept HN THR 10 - HB2 LYS+ 58 14.44 +/- 1.08 0.020% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2284 (8.72, 1.86, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.389, support = 0.02, residual support = 0.02: HN LYS+ 20 - HB2 LYS+ 58 15.15 +/- 1.12 20.969% * 50.0823% (0.56 0.02 0.02) = 38.891% kept HN LYS+ 32 - HB2 LYS+ 58 14.74 +/- 1.37 24.208% * 35.4890% (0.39 0.02 0.02) = 31.815% kept HN ALA 81 - HB2 LYS+ 58 12.80 +/- 0.82 54.823% * 14.4287% (0.16 0.02 0.02) = 29.294% kept Distance limit 4.29 A violated in 20 structures by 7.27 A, eliminated. Peak unassigned. Peak 2285 (6.89, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.648, support = 9.02, residual support = 91.6: HN GLY 59 - HB2 LYS+ 58 3.92 +/- 0.30 99.300% * 99.9057% (0.65 9.02 91.63) = 99.999% kept HE22 GLN 56 - HB2 LYS+ 58 9.64 +/- 1.38 0.700% * 0.0943% (0.28 0.02 1.16) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2286 (9.49, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.701, support = 12.2, residual support = 266.6: O HN LYS+ 58 - HA LYS+ 58 2.91 +/- 0.02 99.995% * 99.9658% (0.70 10.0 12.18 266.58) = 100.000% kept HN THR 10 - HA LYS+ 58 15.62 +/- 1.11 0.005% * 0.0342% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2287 (6.88, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.37, support = 10.0, residual support = 91.6: O HN GLY 59 - HA LYS+ 58 3.48 +/- 0.05 97.693% * 99.8848% (0.37 10.0 10.02 91.63) = 99.997% kept HE22 GLN 56 - HA LYS+ 58 7.89 +/- 1.35 2.307% * 0.1152% (0.43 1.0 0.02 1.16) = 0.003% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2288 (6.88, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.496, support = 4.81, residual support = 25.5: O HN GLY 59 - HA1 GLY 59 2.91 +/- 0.07 99.965% * 99.8848% (0.50 10.0 4.81 25.51) = 100.000% kept HE22 GLN 56 - HA1 GLY 59 11.96 +/- 1.39 0.035% * 0.1152% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.49, 4.40, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.943, support = 3.91, residual support = 28.2: O HN GLU- 60 - HA1 GLY 59 3.03 +/- 0.51 99.878% * 99.7908% (0.94 10.0 3.91 28.23) = 100.000% kept HN LEU 68 - HA1 GLY 59 11.22 +/- 2.64 0.114% * 0.0996% (0.94 1.0 0.02 0.02) = 0.000% HN ASN 12 - HA1 GLY 59 17.17 +/- 1.85 0.004% * 0.0921% (0.87 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA1 GLY 59 19.01 +/- 3.72 0.005% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.17 A, kept. Peak 2290 (6.89, 3.68, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.743, support = 5.27, residual support = 25.5: O HN GLY 59 - HA2 GLY 59 2.47 +/- 0.14 99.984% * 99.9574% (0.74 10.0 5.27 25.51) = 100.000% kept HE22 GLN 56 - HA2 GLY 59 11.73 +/- 1.38 0.016% * 0.0426% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2291 (8.49, 3.68, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.928, support = 4.14, residual support = 28.2: O HN GLU- 60 - HA2 GLY 59 2.77 +/- 0.46 99.937% * 99.7908% (0.93 10.0 4.14 28.23) = 100.000% kept HN LEU 68 - HA2 GLY 59 12.31 +/- 2.58 0.050% * 0.0996% (0.93 1.0 0.02 0.02) = 0.000% HN ASN 12 - HA2 GLY 59 16.29 +/- 2.22 0.009% * 0.0921% (0.86 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA2 GLY 59 17.71 +/- 3.90 0.004% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.06 A, kept. Peak 2292 (1.85, 3.68, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.615, support = 4.1, residual support = 49.2: QB GLU- 60 - HA2 GLY 59 4.55 +/- 0.37 46.036% * 22.5961% (0.53 3.28 28.23) = 45.572% kept HB2 LYS+ 58 - HA2 GLY 59 5.43 +/- 0.31 12.381% * 65.9436% (0.78 6.49 91.63) = 35.769% kept HB2 LEU 50 - HA2 GLY 59 5.03 +/- 1.55 40.954% * 10.3968% (0.53 1.51 19.00) = 18.653% kept QB LYS+ 32 - HA2 GLY 59 10.81 +/- 1.88 0.265% * 0.2426% (0.93 0.02 0.02) = 0.003% HB VAL 82 - HA2 GLY 59 12.65 +/- 2.70 0.177% * 0.2426% (0.93 0.02 0.02) = 0.002% HB2 LYS+ 69 - HA2 GLY 59 14.25 +/- 2.66 0.075% * 0.1279% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA2 GLY 59 13.13 +/- 2.09 0.075% * 0.1090% (0.42 0.02 0.02) = 0.000% HG3 PRO 17 - HA2 GLY 59 16.35 +/- 1.74 0.022% * 0.2432% (0.93 0.02 0.02) = 0.000% HB VAL 39 - HA2 GLY 59 18.03 +/- 2.32 0.010% * 0.0375% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HA2 GLY 59 21.62 +/- 4.48 0.005% * 0.0606% (0.23 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2293 (0.94, 3.68, 44.13 ppm): 7 chemical-shift based assignments, quality = 0.878, support = 5.9, residual support = 147.7: T HG LEU 57 - HA2 GLY 59 3.40 +/- 0.59 77.707% * 98.7966% (0.88 10.00 5.90 147.72) = 99.992% kept QG1 VAL 73 - HA2 GLY 59 6.13 +/- 2.18 21.879% * 0.0141% (0.13 1.00 0.02 0.02) = 0.004% T HG3 ARG+ 74 - HA2 GLY 59 12.62 +/- 2.98 0.253% * 1.0079% (0.90 10.00 0.02 0.02) = 0.003% QG2 THR 10 - HA2 GLY 59 11.52 +/- 2.17 0.128% * 0.0981% (0.87 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HA2 GLY 59 14.37 +/- 1.81 0.019% * 0.0141% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HA2 GLY 59 19.07 +/- 2.12 0.004% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HA2 GLY 59 19.70 +/- 3.86 0.010% * 0.0141% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2294 (0.70, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 5.34, residual support = 147.7: T QD1 LEU 57 - HA2 GLY 59 3.74 +/- 0.62 73.915% * 99.5642% (0.86 10.00 5.34 147.72) = 99.965% kept QD1 ILE 79 - HA2 GLY 59 5.82 +/- 1.85 23.573% * 0.0996% (0.86 1.00 0.02 0.02) = 0.032% QG2 VAL 73 - HA2 GLY 59 7.86 +/- 2.06 1.942% * 0.1020% (0.88 1.00 0.02 0.02) = 0.003% QG1 VAL 82 - HA2 GLY 59 10.01 +/- 1.97 0.399% * 0.0996% (0.86 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA2 GLY 59 11.52 +/- 2.17 0.163% * 0.0351% (0.30 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA2 GLY 59 16.86 +/- 2.24 0.009% * 0.0996% (0.86 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.05 A, kept. Peak 2295 (0.12, 3.68, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.878, support = 7.16, residual support = 147.7: T QD2 LEU 57 - HA2 GLY 59 3.32 +/- 0.65 100.000% *100.0000% (0.88 10.00 7.16 147.72) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2296 (1.85, 4.40, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.753, support = 5.12, residual support = 82.6: T HB2 LYS+ 58 - HA1 GLY 59 4.61 +/- 0.29 33.168% * 84.9875% (0.79 10.00 5.49 91.63) = 86.531% kept QB GLU- 60 - HA1 GLY 59 4.75 +/- 0.43 25.815% * 10.3172% (0.53 1.00 3.58 28.23) = 8.176% kept HB2 LEU 50 - HA1 GLY 59 4.79 +/- 1.39 40.560% * 4.2503% (0.53 1.00 1.48 19.00) = 5.292% kept QB LYS+ 32 - HA1 GLY 59 10.93 +/- 1.90 0.191% * 0.1015% (0.94 1.00 0.02 0.02) = 0.001% HB VAL 82 - HA1 GLY 59 13.76 +/- 2.39 0.064% * 0.1015% (0.94 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA1 GLY 59 12.92 +/- 2.63 0.107% * 0.0535% (0.50 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA1 GLY 59 13.06 +/- 2.06 0.064% * 0.0456% (0.42 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HA1 GLY 59 16.88 +/- 1.55 0.019% * 0.1017% (0.94 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HA1 GLY 59 22.06 +/- 4.54 0.005% * 0.0254% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA1 GLY 59 18.53 +/- 2.15 0.007% * 0.0157% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.01 A, kept. Peak 2297 (0.94, 4.40, 44.13 ppm): 7 chemical-shift based assignments, quality = 0.891, support = 5.48, residual support = 147.7: T HG LEU 57 - HA1 GLY 59 4.54 +/- 0.46 55.320% * 98.7966% (0.89 10.00 5.48 147.72) = 99.981% kept QG1 VAL 73 - HA1 GLY 59 5.33 +/- 2.25 43.921% * 0.0141% (0.13 1.00 0.02 0.02) = 0.011% T HG3 ARG+ 74 - HA1 GLY 59 11.38 +/- 3.01 0.382% * 1.0079% (0.91 10.00 0.02 0.02) = 0.007% QG2 THR 10 - HA1 GLY 59 12.14 +/- 1.94 0.301% * 0.0981% (0.89 1.00 0.02 0.02) = 0.001% QG1 VAL 39 - HA1 GLY 59 14.78 +/- 1.65 0.041% * 0.0141% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HA1 GLY 59 19.00 +/- 2.07 0.007% * 0.0549% (0.50 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HA1 GLY 59 20.14 +/- 3.96 0.027% * 0.0141% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 1 structures by 0.13 A, kept. Peak 2298 (0.70, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.869, support = 4.68, residual support = 147.6: T QD1 LEU 57 - HA1 GLY 59 4.96 +/- 0.45 52.929% * 99.5642% (0.87 10.00 4.68 147.72) = 99.911% kept QD1 ILE 79 - HA1 GLY 59 5.56 +/- 1.74 38.171% * 0.0996% (0.87 1.00 0.02 0.02) = 0.072% QG2 VAL 73 - HA1 GLY 59 7.15 +/- 2.12 7.857% * 0.1020% (0.89 1.00 0.02 0.02) = 0.015% QG1 VAL 82 - HA1 GLY 59 11.00 +/- 1.72 0.543% * 0.0996% (0.87 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA1 GLY 59 12.14 +/- 1.94 0.461% * 0.0351% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA1 GLY 59 16.03 +/- 2.35 0.040% * 0.0996% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.24 A, kept. Peak 2299 (0.12, 4.40, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 6.51, residual support = 147.7: T QD2 LEU 57 - HA1 GLY 59 4.31 +/- 0.57 100.000% *100.0000% (0.89 10.00 6.51 147.72) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.21 A, kept. Peak 2300 (1.01, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.504, support = 4.85, residual support = 18.4: QG2 THR 62 - HG3 GLU- 60 2.77 +/- 0.70 99.478% * 94.9932% (0.50 1.00 4.85 18.40) = 99.982% kept T QG2 THR 10 - HG3 GLU- 60 10.53 +/- 2.69 0.408% * 3.9969% (0.51 10.00 0.02 0.02) = 0.017% QG1 VAL 43 - HG3 GLU- 60 11.26 +/- 2.32 0.104% * 0.2902% (0.37 1.00 0.02 0.02) = 0.000% QG1 VAL 38 - HG3 GLU- 60 15.51 +/- 1.57 0.010% * 0.3339% (0.43 1.00 0.02 0.02) = 0.000% QG2 THR 106 - HG3 GLU- 60 33.57 +/- 7.05 0.000% * 0.3857% (0.50 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.05 A, kept. Peak 2301 (1.02, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.561, support = 3.66, residual support = 18.4: QG2 THR 62 - HG2 GLU- 60 3.19 +/- 0.91 98.216% * 98.4129% (0.56 3.66 18.40) = 99.991% kept QG2 THR 10 - HG2 GLU- 60 10.63 +/- 3.00 1.387% * 0.5483% (0.57 0.02 0.02) = 0.008% QG1 VAL 43 - HG2 GLU- 60 11.55 +/- 2.46 0.354% * 0.2669% (0.28 0.02 0.02) = 0.001% QG1 VAL 38 - HG2 GLU- 60 15.66 +/- 1.81 0.041% * 0.3326% (0.35 0.02 0.02) = 0.000% QG2 THR 106 - HG2 GLU- 60 33.64 +/- 7.15 0.002% * 0.4391% (0.46 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 1 structures by 0.12 A, kept. Peak 2302 (1.61, 2.34, 37.01 ppm): 13 chemical-shift based assignments, quality = 0.314, support = 1.09, residual support = 4.03: HB3 GLN 49 - HG2 GLU- 60 7.42 +/- 2.81 18.600% * 44.8908% (0.44 1.18 5.95) = 58.578% kept HG2 ARG+ 47 - HG2 GLU- 60 6.33 +/- 2.58 26.933% * 12.6782% (0.13 1.14 0.29) = 23.955% kept HB2 ARG+ 47 - HG2 GLU- 60 7.62 +/- 3.14 16.638% * 6.0545% (0.09 0.79 0.29) = 7.067% kept HB2 LEU 57 - HG2 GLU- 60 8.59 +/- 1.41 5.491% * 11.8354% (0.20 0.70 8.89) = 4.560% kept QD LYS+ 58 - HG2 GLU- 60 8.77 +/- 1.61 5.857% * 7.2539% (0.11 0.74 1.15) = 2.980% kept HB3 LYS+ 58 - HG2 GLU- 60 9.34 +/- 1.44 1.553% * 13.6072% (0.18 0.88 1.15) = 1.483% kept QD LYS+ 66 - HG2 GLU- 60 8.92 +/- 3.21 23.936% * 0.7984% (0.46 0.02 0.02) = 1.341% kept HB VAL 73 - HG2 GLU- 60 10.89 +/- 1.99 0.891% * 0.5246% (0.30 0.02 0.02) = 0.033% HD3 LYS+ 33 - HG2 GLU- 60 15.03 +/- 1.90 0.045% * 0.4853% (0.28 0.02 0.02) = 0.002% HD3 LYS+ 34 - HG2 GLU- 60 17.58 +/- 2.15 0.021% * 0.3401% (0.20 0.02 0.02) = 0.000% HB3 LEU 37 - HG2 GLU- 60 21.36 +/- 2.03 0.005% * 0.9773% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG2 GLU- 60 17.50 +/- 1.60 0.017% * 0.2772% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HG2 GLU- 60 53.64 +/-12.12 0.011% * 0.2772% (0.16 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.11 A, kept. Peak 2303 (1.43, 1.87, 30.87 ppm): 16 chemical-shift based assignments, quality = 0.821, support = 0.0198, residual support = 0.656: T HB3 LYS+ 58 - QB GLU- 60 6.63 +/- 1.33 25.233% * 34.4187% (0.96 10.00 0.02 1.15) = 52.352% kept T HG3 LYS+ 66 - QB GLU- 60 9.36 +/- 3.19 23.334% * 26.6575% (0.74 10.00 0.02 0.02) = 37.496% kept T QG2 THR 10 - QB GLU- 60 9.25 +/- 2.76 16.151% * 4.9501% (0.14 10.00 0.02 0.02) = 4.819% kept HG2 LYS+ 58 - QB GLU- 60 7.21 +/- 1.74 21.961% * 3.1283% (0.87 1.00 0.02 1.15) = 4.141% kept QB ALA 65 - QB GLU- 60 9.48 +/- 2.16 3.815% * 1.3091% (0.36 1.00 0.02 0.02) = 0.301% QB ALA 13 - QB GLU- 101 18.29 +/- 6.18 5.026% * 0.9538% (0.27 1.00 0.02 0.02) = 0.289% QB ALA 13 - QB GLU- 60 12.68 +/- 2.18 1.344% * 3.3663% (0.94 1.00 0.02 0.02) = 0.273% HG2 ARG+ 78 - QB GLU- 60 11.07 +/- 1.88 1.542% * 1.8352% (0.51 1.00 0.02 0.02) = 0.171% HG13 ILE 9 - QB GLU- 60 13.02 +/- 2.26 0.844% * 2.2565% (0.63 1.00 0.02 0.02) = 0.115% HG2 ARG+ 78 - QB GLU- 101 25.83 +/- 9.04 0.431% * 0.5200% (0.14 1.00 0.02 0.02) = 0.014% T HB3 LYS+ 58 - QB GLU- 101 27.48 +/- 6.79 0.020% * 9.7522% (0.27 10.00 0.02 0.02) = 0.012% T QG2 THR 10 - QB GLU- 101 18.24 +/- 4.97 0.110% * 1.4026% (0.04 10.00 0.02 0.02) = 0.009% T HG3 LYS+ 66 - QB GLU- 101 25.61 +/- 6.49 0.010% * 7.5531% (0.21 10.00 0.02 0.02) = 0.005% QB ALA 65 - QB GLU- 101 19.29 +/- 5.81 0.126% * 0.3709% (0.10 1.00 0.02 0.02) = 0.003% HG13 ILE 9 - QB GLU- 101 22.28 +/- 6.53 0.040% * 0.6394% (0.18 1.00 0.02 0.02) = 0.002% HG2 LYS+ 58 - QB GLU- 101 28.74 +/- 6.44 0.012% * 0.8864% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 2.93 A violated in 18 structures by 1.73 A, eliminated. Peak unassigned. Peak 2304 (1.02, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 3.54, residual support = 18.3: QG2 THR 62 - QB GLU- 60 3.91 +/- 0.46 92.114% * 91.8122% (0.95 1.00 3.56 18.40) = 99.571% kept T QG2 THR 10 - QB GLU- 60 9.25 +/- 2.76 6.864% * 5.2681% (0.97 10.00 0.02 0.02) = 0.426% QG1 VAL 43 - QB GLU- 60 10.43 +/- 2.09 0.540% * 0.2565% (0.47 1.00 0.02 0.02) = 0.002% T QG2 THR 10 - QB GLU- 101 18.24 +/- 4.97 0.054% * 1.4927% (0.27 10.00 0.02 0.02) = 0.001% QG1 VAL 38 - QB GLU- 60 13.76 +/- 1.39 0.065% * 0.3196% (0.59 1.00 0.02 0.02) = 0.000% QG1 VAL 38 - QB GLU- 101 18.46 +/- 5.17 0.126% * 0.0906% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QB GLU- 101 17.23 +/- 4.22 0.135% * 0.0727% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 106 - QB GLU- 101 13.73 +/- 1.25 0.072% * 0.1195% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 106 - QB GLU- 60 30.26 +/- 6.83 0.020% * 0.4219% (0.78 1.00 0.02 0.02) = 0.000% QG2 THR 62 - QB GLU- 101 20.59 +/- 4.05 0.009% * 0.1463% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 5 structures by 0.62 A, kept. Peak 2305 (0.87, 1.87, 30.87 ppm): 22 chemical-shift based assignments, quality = 0.783, support = 0.0196, residual support = 0.0196: T QG2 THR 10 - QB GLU- 60 9.25 +/- 2.76 16.117% * 41.1490% (0.76 10.00 0.02 0.02) = 65.006% kept QD1 LEU 50 - QB GLU- 60 5.67 +/- 1.40 61.183% * 4.8266% (0.89 1.00 0.02 0.02) = 28.945% kept QD1 LEU 7 - QB GLU- 60 8.85 +/- 1.39 4.380% * 5.2285% (0.97 1.00 0.02 0.02) = 2.245% kept QD1 LEU 68 - QB GLU- 60 9.47 +/- 1.33 3.326% * 2.9602% (0.55 1.00 0.02 0.02) = 0.965% kept T QG2 VAL 39 - QB GLU- 60 12.59 +/- 2.11 0.606% * 10.3472% (0.19 10.00 0.02 0.02) = 0.614% kept QG1 VAL 84 - QB GLU- 60 9.79 +/- 1.76 3.784% * 1.3037% (0.24 1.00 0.02 0.02) = 0.484% T QG2 VAL 39 - QB GLU- 101 17.21 +/- 5.33 1.606% * 2.9318% (0.05 10.00 0.02 0.02) = 0.462% QG2 ILE 9 - QB GLU- 60 10.57 +/- 2.37 4.001% * 1.1641% (0.22 1.00 0.02 0.02) = 0.456% QD1 ILE 9 - QB GLU- 60 10.41 +/- 1.67 1.945% * 1.6138% (0.30 1.00 0.02 0.02) = 0.308% T QG2 THR 10 - QB GLU- 101 18.24 +/- 4.97 0.174% * 11.6591% (0.22 10.00 0.02 0.02) = 0.199% QG2 VAL 38 - QB GLU- 60 13.41 +/- 1.59 0.323% * 2.1495% (0.40 1.00 0.02 0.02) = 0.068% QD1 LEU 50 - QB GLU- 101 22.13 +/- 5.63 0.399% * 1.3676% (0.25 1.00 0.02 0.02) = 0.053% QD2 LEU 37 - QB GLU- 60 15.52 +/- 1.92 0.153% * 3.3824% (0.63 1.00 0.02 0.02) = 0.051% QG2 VAL 38 - QB GLU- 101 18.45 +/- 5.73 0.626% * 0.6090% (0.11 1.00 0.02 0.02) = 0.037% QD1 LEU 7 - QB GLU- 101 20.65 +/- 5.62 0.229% * 1.4815% (0.27 1.00 0.02 0.02) = 0.033% QD2 LEU 37 - QB GLU- 101 17.86 +/- 5.01 0.243% * 0.9584% (0.18 1.00 0.02 0.02) = 0.023% QD1 ILE 9 - QB GLU- 101 19.29 +/- 5.72 0.263% * 0.4572% (0.08 1.00 0.02 0.02) = 0.012% QG1 VAL 114 - QB GLU- 60 42.54 +/- 9.73 0.031% * 3.7967% (0.70 1.00 0.02 0.02) = 0.011% QD1 LEU 68 - QB GLU- 101 20.15 +/- 5.40 0.129% * 0.8387% (0.16 1.00 0.02 0.02) = 0.011% QG1 VAL 84 - QB GLU- 101 17.52 +/- 4.28 0.233% * 0.3694% (0.07 1.00 0.02 0.02) = 0.008% QG2 ILE 9 - QB GLU- 101 18.45 +/- 5.57 0.246% * 0.3298% (0.06 1.00 0.02 0.02) = 0.008% QG1 VAL 114 - QB GLU- 101 27.99 +/- 2.29 0.005% * 1.0758% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 13 structures by 1.46 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2306 (4.89, 1.87, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 4.36, residual support = 76.1: O T HA GLU- 60 - QB GLU- 60 2.25 +/- 0.09 99.989% * 99.6888% (0.96 10.0 10.00 4.36 76.06) = 100.000% kept HA ASP- 83 - QB GLU- 60 11.95 +/- 2.26 0.009% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 60 - QB GLU- 101 24.94 +/- 4.96 0.000% * 0.2825% (0.27 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 83 - QB GLU- 101 20.92 +/- 5.19 0.002% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2307 (8.51, 2.02, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.373, support = 4.89, residual support = 76.1: HN GLU- 60 - HG3 GLU- 60 4.15 +/- 0.26 99.668% * 98.9723% (0.37 4.89 76.06) = 99.999% kept HN LEU 68 - HG3 GLU- 60 12.28 +/- 1.61 0.233% * 0.4264% (0.39 0.02 0.02) = 0.001% HN ASN 12 - HG3 GLU- 60 15.29 +/- 2.95 0.069% * 0.5151% (0.47 0.02 0.02) = 0.000% HN TYR 22 - HG3 GLU- 60 16.62 +/- 1.43 0.030% * 0.0861% (0.08 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.04 A, kept. Peak 2308 (8.61, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 7.66, residual support = 35.8: HN LEU 61 - HG3 GLU- 60 2.89 +/- 0.66 99.214% * 99.2119% (0.51 7.66 35.78) = 99.998% kept HN VAL 82 - HG3 GLU- 60 9.40 +/- 2.25 0.714% * 0.2248% (0.45 0.02 0.02) = 0.002% HN LEU 57 - HG3 GLU- 60 10.59 +/- 1.27 0.069% * 0.2248% (0.45 0.02 8.89) = 0.000% HN GLU- 19 - HG3 GLU- 60 19.58 +/- 2.26 0.002% * 0.0800% (0.16 0.02 0.02) = 0.000% HN MET 1 - HG3 GLU- 60 25.19 +/- 1.75 0.000% * 0.2586% (0.51 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.03 A, kept. Peak 2309 (9.09, 2.02, 37.01 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 1.89, residual support = 13.4: HN ILE 48 - HG3 GLU- 60 5.08 +/- 1.94 96.477% * 99.4787% (0.23 1.90 13.37) = 99.981% kept HN ARG+ 47 - HG3 GLU- 60 8.87 +/- 2.39 3.523% * 0.5213% (0.11 0.02 0.29) = 0.019% Distance limit 4.54 A violated in 7 structures by 1.01 A, kept. Peak 2310 (8.85, 2.02, 37.01 ppm): 3 chemical-shift based assignments, quality = 0.143, support = 3.66, residual support = 18.4: HN THR 62 - HG3 GLU- 60 4.30 +/- 0.62 99.917% * 96.5385% (0.14 3.66 18.40) = 99.999% kept HN TYR 5 - HG3 GLU- 60 16.69 +/- 1.56 0.042% * 1.8785% (0.51 0.02 0.02) = 0.001% HN MET 18 - HG3 GLU- 60 16.74 +/- 2.61 0.041% * 1.5830% (0.43 0.02 0.02) = 0.001% Distance limit 4.63 A violated in 0 structures by 0.07 A, kept. Peak 2311 (8.51, 2.34, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 5.03, residual support = 76.1: HN GLU- 60 - HG2 GLU- 60 4.12 +/- 0.69 99.484% * 99.0008% (0.42 5.03 76.06) = 99.998% kept HN LEU 68 - HG2 GLU- 60 12.47 +/- 1.94 0.352% * 0.4147% (0.44 0.02 0.02) = 0.001% HN ASN 12 - HG2 GLU- 60 15.32 +/- 3.27 0.119% * 0.5009% (0.53 0.02 0.02) = 0.001% HN TYR 22 - HG2 GLU- 60 16.65 +/- 1.69 0.046% * 0.0837% (0.09 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.09 A, kept. Peak 2312 (8.61, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 6.65, residual support = 35.8: HN LEU 61 - HG2 GLU- 60 3.89 +/- 0.38 97.703% * 99.0120% (0.53 6.65 35.78) = 99.994% kept HN VAL 82 - HG2 GLU- 60 9.57 +/- 2.67 1.561% * 0.2088% (0.37 0.02 0.02) = 0.003% HN LEU 57 - HG2 GLU- 60 10.31 +/- 1.61 0.724% * 0.3199% (0.57 0.02 8.89) = 0.002% HN GLU- 19 - HG2 GLU- 60 19.47 +/- 2.75 0.010% * 0.1698% (0.30 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 60 25.31 +/- 2.25 0.002% * 0.2895% (0.51 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.14 A, kept. Peak 2313 (9.10, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.528, support = 3.64, residual support = 13.4: HN ILE 48 - HG2 GLU- 60 5.63 +/- 2.16 100.000% *100.0000% (0.53 3.64 13.37) = 100.000% kept Distance limit 4.62 A violated in 8 structures by 1.37 A, kept. Peak 2314 (8.61, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.969, support = 6.51, residual support = 35.8: HN LEU 61 - QB GLU- 60 3.44 +/- 0.38 96.946% * 98.7304% (0.97 6.51 35.78) = 99.992% kept HN LEU 57 - QB GLU- 60 7.68 +/- 1.17 1.732% * 0.2631% (0.84 0.02 8.89) = 0.005% HN VAL 82 - QB GLU- 60 8.50 +/- 2.13 1.277% * 0.2631% (0.84 0.02 0.02) = 0.004% HN GLU- 19 - QB GLU- 60 16.46 +/- 2.00 0.011% * 0.0936% (0.30 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 60 22.08 +/- 1.92 0.002% * 0.3026% (0.97 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 101 24.96 +/- 8.99 0.021% * 0.0265% (0.08 0.02 0.02) = 0.000% HN VAL 82 - QB GLU- 101 22.19 +/- 5.19 0.005% * 0.0745% (0.24 0.02 0.02) = 0.000% HN LEU 57 - QB GLU- 101 28.79 +/- 6.46 0.004% * 0.0745% (0.24 0.02 0.02) = 0.000% HN LEU 61 - QB GLU- 101 24.31 +/- 4.85 0.001% * 0.0859% (0.27 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 101 31.23 +/- 7.78 0.001% * 0.0857% (0.27 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.07 A, kept. Peak 2315 (7.62, 1.98, 55.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2316 (0.51, 1.77, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 5.14, residual support = 27.0: QD1 LEU 28 - HB2 LEU 61 3.30 +/- 1.55 100.000% *100.0000% (0.51 5.14 27.00) = 100.000% kept Distance limit 3.88 A violated in 2 structures by 0.34 A, kept. Peak 2317 (0.51, 1.25, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 3.34, residual support = 27.0: QD1 LEU 28 - HB3 LEU 61 3.72 +/- 1.60 100.000% *100.0000% (0.51 3.34 27.00) = 100.000% kept Distance limit 3.81 A violated in 2 structures by 0.42 A, kept. Peak 2318 (1.55, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.512, support = 6.0, residual support = 196.2: O HG LEU 61 - HB3 LEU 61 2.80 +/- 0.26 99.707% * 99.5060% (0.51 10.0 6.00 196.19) = 100.000% kept HG2 LYS+ 66 - HB3 LEU 61 8.73 +/- 1.99 0.242% * 0.0767% (0.39 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 61 11.44 +/- 1.02 0.031% * 0.0638% (0.33 1.0 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 61 14.00 +/- 1.51 0.009% * 0.0649% (0.33 1.0 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 61 15.37 +/- 1.66 0.005% * 0.1002% (0.52 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB3 LEU 61 19.42 +/- 2.01 0.001% * 0.0995% (0.51 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 61 16.07 +/- 2.01 0.004% * 0.0176% (0.09 1.0 0.02 0.02) = 0.000% QD LYS+ 21 - HB3 LEU 61 18.97 +/- 1.53 0.001% * 0.0224% (0.11 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LEU 61 61.57 +/-12.64 0.000% * 0.0489% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2319 (1.55, 1.77, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 6.0, residual support = 196.2: O HG LEU 61 - HB2 LEU 61 2.59 +/- 0.22 92.991% * 98.5675% (0.45 10.0 1.00 6.00 196.19) = 99.998% kept HG2 ARG+ 47 - HB2 LEU 61 6.46 +/- 2.04 6.731% * 0.0199% (0.09 1.0 1.00 0.02 3.88) = 0.001% HG2 LYS+ 66 - HB2 LEU 61 8.56 +/- 1.83 0.197% * 0.0598% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 61 11.17 +/- 0.81 0.021% * 0.0683% (0.31 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 61 10.61 +/- 1.89 0.047% * 0.0225% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 20 - HB2 LEU 61 18.51 +/- 1.84 0.001% * 0.9857% (0.45 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 LEU 61 13.72 +/- 1.52 0.005% * 0.0986% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 LEU 61 14.95 +/- 1.60 0.003% * 0.1075% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 LEU 61 15.26 +/- 1.75 0.003% * 0.0388% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LEU 61 61.49 +/-12.29 0.000% * 0.0316% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.08 A, kept. Peak 2320 (4.65, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 5.97, residual support = 194.4: O T HA LEU 61 - HB2 LEU 61 2.61 +/- 0.32 92.801% * 88.7572% (0.50 10.0 10.00 6.00 196.19) = 99.053% kept HA ARG+ 47 - HB2 LEU 61 5.96 +/- 2.10 7.150% * 11.0123% (0.51 1.0 1.00 2.42 3.88) = 0.947% kept HA SER 67 - HB2 LEU 61 10.89 +/- 1.59 0.045% * 0.0888% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HB2 LEU 61 16.92 +/- 1.92 0.002% * 0.0668% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB2 LEU 61 20.70 +/- 2.16 0.001% * 0.0521% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB2 LEU 61 19.05 +/- 1.67 0.001% * 0.0229% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2321 (4.65, 1.25, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 6.0, residual support = 196.2: O T HA LEU 61 - HB3 LEU 61 2.59 +/- 0.26 96.027% * 99.6389% (0.50 10.0 10.00 6.00 196.19) = 99.996% kept HA ARG+ 47 - HB3 LEU 61 6.38 +/- 2.13 3.947% * 0.1023% (0.51 1.0 1.00 0.02 3.88) = 0.004% HA SER 67 - HB3 LEU 61 11.40 +/- 1.67 0.024% * 0.0996% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HB3 LEU 61 17.69 +/- 1.86 0.001% * 0.0750% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB3 LEU 61 21.30 +/- 2.04 0.000% * 0.0585% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB3 LEU 61 19.89 +/- 1.71 0.001% * 0.0257% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2322 (4.65, 0.75, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.792, support = 4.33, residual support = 148.1: T HA LEU 61 - QD1 LEU 61 3.47 +/- 0.55 71.265% * 54.2133% (0.75 10.00 5.31 196.19) = 74.980% kept T HA ARG+ 47 - QD1 LEU 61 4.96 +/- 1.95 28.272% * 45.5989% (0.91 10.00 1.40 3.88) = 25.019% kept HA SER 67 - QD1 LEU 61 9.93 +/- 1.77 0.365% * 0.0542% (0.75 1.00 0.02 0.02) = 0.000% HA PRO 17 - QD1 LEU 61 13.65 +/- 1.68 0.035% * 0.0625% (0.87 1.00 0.02 0.02) = 0.000% HA THR 42 - QD1 LEU 61 12.90 +/- 2.46 0.054% * 0.0169% (0.23 1.00 0.02 0.02) = 0.000% HA ASP- 15 - QD1 LEU 61 16.70 +/- 1.73 0.010% * 0.0542% (0.75 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2323 (8.60, 1.77, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.394, support = 7.95, residual support = 196.2: O HN LEU 61 - HB2 LEU 61 3.13 +/- 0.44 99.499% * 99.6245% (0.39 10.0 7.95 196.19) = 100.000% kept HN VAL 82 - HB2 LEU 61 9.34 +/- 1.89 0.463% * 0.0584% (0.23 1.0 0.02 0.02) = 0.000% HN LEU 57 - HB2 LEU 61 12.98 +/- 1.34 0.036% * 0.1278% (0.51 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HB2 LEU 61 19.31 +/- 1.65 0.002% * 0.0947% (0.37 1.0 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 61 23.91 +/- 1.81 0.001% * 0.0947% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2324 (8.61, 1.25, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.498, support = 7.95, residual support = 196.2: O HN LEU 61 - HB3 LEU 61 3.39 +/- 0.51 99.498% * 99.6813% (0.50 10.0 7.95 196.19) = 100.000% kept HN VAL 82 - HB3 LEU 61 9.91 +/- 1.83 0.449% * 0.0750% (0.37 1.0 0.02 0.02) = 0.000% HN LEU 57 - HB3 LEU 61 13.03 +/- 1.43 0.049% * 0.0997% (0.50 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HB3 LEU 61 20.17 +/- 1.76 0.003% * 0.0463% (0.23 1.0 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 61 24.46 +/- 1.79 0.001% * 0.0977% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2325 (8.60, 0.75, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.719, support = 7.24, residual support = 196.2: HN LEU 61 - QD1 LEU 61 3.01 +/- 0.91 96.867% * 98.9691% (0.72 7.24 196.19) = 99.994% kept HN VAL 82 - QD1 LEU 61 7.43 +/- 1.60 2.837% * 0.1604% (0.42 0.02 0.02) = 0.005% HN LEU 57 - QD1 LEU 61 9.86 +/- 1.89 0.283% * 0.3508% (0.92 0.02 0.02) = 0.001% HN GLU- 19 - QD1 LEU 61 15.74 +/- 1.74 0.010% * 0.2598% (0.68 0.02 0.02) = 0.000% HN MET 1 - QD1 LEU 61 20.42 +/- 2.32 0.002% * 0.2598% (0.68 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.04 A, kept. Peak 2326 (8.36, 0.75, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.419, support = 1.09, residual support = 1.4: HN LEU 50 - QD1 LEU 61 6.13 +/- 1.73 77.095% * 84.7983% (0.42 1.09 1.41) = 99.417% kept HN THR 11 - QD1 LEU 61 10.52 +/- 2.03 8.616% * 2.7695% (0.75 0.02 0.02) = 0.363% HN ASP- 83 - QD1 LEU 61 10.58 +/- 1.84 9.581% * 0.6845% (0.19 0.02 0.02) = 0.100% HN ASN 88 - QD1 LEU 61 12.40 +/- 2.29 3.818% * 1.6835% (0.46 0.02 0.02) = 0.098% HN VAL 4 - QD1 LEU 61 16.44 +/- 2.02 0.354% * 2.3758% (0.65 0.02 0.02) = 0.013% HN GLU- 3 - QD1 LEU 61 17.19 +/- 2.44 0.281% * 1.2981% (0.35 0.02 0.02) = 0.006% HN ASP- 104 - QD1 LEU 61 27.38 +/- 5.37 0.037% * 3.3379% (0.91 0.02 0.02) = 0.002% HN GLU- 101 - QD1 LEU 61 21.98 +/- 4.86 0.160% * 0.6845% (0.19 0.02 0.02) = 0.002% HN ASP- 105 - QD1 LEU 61 29.65 +/- 5.62 0.021% * 1.6835% (0.46 0.02 0.02) = 0.001% HN ASP- 112 - QD1 LEU 61 43.40 +/- 9.75 0.036% * 0.6845% (0.19 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 12 structures by 1.57 A, kept. Peak 2328 (8.61, 1.54, 26.98 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 7.95, residual support = 196.2: HN LEU 61 - HG LEU 61 3.20 +/- 0.73 99.668% * 99.2021% (0.96 7.95 196.19) = 99.999% kept HN VAL 82 - HG LEU 61 9.58 +/- 2.30 0.257% * 0.1878% (0.72 0.02 0.02) = 0.000% HN LEU 57 - HG LEU 61 11.96 +/- 1.90 0.069% * 0.2496% (0.96 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 61 19.19 +/- 1.94 0.004% * 0.1159% (0.44 0.02 0.02) = 0.000% HN MET 1 - HG LEU 61 23.96 +/- 2.38 0.001% * 0.2446% (0.94 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.06 A, kept. Peak 2329 (8.61, 0.81, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 8.24, residual support = 196.2: HN LEU 61 - QD2 LEU 61 3.00 +/- 0.97 96.057% * 99.2301% (0.97 8.24 196.19) = 99.992% kept HN VAL 82 - QD2 LEU 61 7.59 +/- 2.14 3.738% * 0.1812% (0.73 0.02 0.02) = 0.007% HN LEU 57 - QD2 LEU 61 9.82 +/- 1.03 0.192% * 0.2408% (0.97 0.02 0.02) = 0.000% HN GLU- 19 - QD2 LEU 61 16.40 +/- 1.57 0.010% * 0.1119% (0.45 0.02 0.02) = 0.000% HN MET 1 - QD2 LEU 61 21.03 +/- 2.12 0.003% * 0.2360% (0.95 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 1 structures by 0.09 A, kept. Peak 2330 (8.09, 0.81, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.797, support = 0.0199, residual support = 0.258: HN LEU 71 - QD2 LEU 61 9.29 +/- 2.07 46.992% * 23.3653% (0.95 0.02 0.38) = 65.370% kept HN ASP- 30 - QD2 LEU 61 9.81 +/- 1.41 35.840% * 12.0228% (0.49 0.02 0.02) = 25.654% kept HN ASP- 54 - QD2 LEU 61 13.58 +/- 1.51 4.806% * 20.6312% (0.84 0.02 0.02) = 5.903% kept HN GLU- 8 - QD2 LEU 61 11.45 +/- 1.41 11.870% * 3.8111% (0.15 0.02 0.02) = 2.693% kept HN THR 2 - QD2 LEU 61 20.01 +/- 2.20 0.414% * 12.0228% (0.49 0.02 0.02) = 0.296% HN THR 106 - QD2 LEU 61 31.76 +/- 6.18 0.071% * 18.8765% (0.76 0.02 0.02) = 0.079% HN LYS+ 119 - QD2 LEU 61 57.56 +/-11.93 0.007% * 9.2702% (0.38 0.02 0.02) = 0.004% Distance limit 4.57 A violated in 19 structures by 3.19 A, eliminated. Peak unassigned. Peak 2331 (8.82, 0.81, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.78, residual support = 62.5: HN THR 62 - QD2 LEU 61 3.84 +/- 0.73 99.602% * 99.8679% (0.95 7.78 62.52) = 99.999% kept HN ARG+ 78 - QD2 LEU 61 11.18 +/- 1.43 0.398% * 0.1321% (0.49 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 0 structures by 0.17 A, kept. Peak 2332 (0.49, 4.49, 61.93 ppm): 1 chemical-shift based assignment, quality = 0.479, support = 2.96, residual support = 18.5: T QD1 LEU 28 - HA THR 62 4.17 +/- 1.31 100.000% *100.0000% (0.48 10.00 2.96 18.47) = 100.000% kept Distance limit 3.51 A violated in 8 structures by 0.90 A, kept. Peak 2333 (8.82, 4.27, 29.57 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.47, residual support = 47.4: O HN THR 62 - HB THR 62 3.83 +/- 0.27 99.977% * 99.9226% (0.84 10.0 5.47 47.37) = 100.000% kept HN ARG+ 78 - HB THR 62 16.29 +/- 1.55 0.023% * 0.0774% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2334 (8.82, 4.49, 61.93 ppm): 2 chemical-shift based assignments, quality = 0.823, support = 6.21, residual support = 47.4: O HN THR 62 - HA THR 62 2.27 +/- 0.07 99.999% * 99.9226% (0.82 10.0 6.21 47.37) = 100.000% kept HN ARG+ 78 - HA THR 62 16.44 +/- 2.09 0.001% * 0.0774% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2335 (7.25, 4.27, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 3.58, residual support = 28.7: HN ASP- 63 - HB THR 62 4.48 +/- 0.23 93.242% * 97.8451% (0.45 3.58 28.74) = 99.950% kept HN MET 46 - HB THR 62 11.35 +/- 3.47 2.664% * 1.1755% (0.97 0.02 0.02) = 0.034% QE PHE 91 - HB THR 62 13.38 +/- 7.10 4.082% * 0.3386% (0.28 0.02 0.02) = 0.015% QD PHE 16 - HB THR 62 21.85 +/- 3.08 0.012% * 0.6408% (0.53 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.03 A, kept. Peak 2336 (2.60, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.694, support = 6.91, residual support = 112.6: QB ASN 29 - HA2 GLY 64 3.65 +/- 1.03 99.565% * 97.8643% (0.69 6.91 112.60) = 99.998% kept HB3 ASP- 93 - HA2 GLY 64 17.79 +/- 8.75 0.283% * 0.3505% (0.86 0.02 0.02) = 0.001% HB3 TYR 5 - HA2 GLY 64 14.51 +/- 1.32 0.062% * 0.3095% (0.76 0.02 0.02) = 0.000% HB3 HIS 80 - HA2 GLY 64 16.00 +/- 1.27 0.036% * 0.3632% (0.89 0.02 0.02) = 0.000% HB3 ASP- 75 - HA2 GLY 64 18.61 +/- 1.35 0.017% * 0.3673% (0.90 0.02 0.02) = 0.000% QE LYS+ 99 - HA2 GLY 64 20.94 +/- 7.04 0.014% * 0.2967% (0.73 0.02 0.02) = 0.000% HB3 ASP- 6 - HA2 GLY 64 19.37 +/- 1.14 0.011% * 0.3095% (0.76 0.02 0.02) = 0.000% QG MET 18 - HA2 GLY 64 18.64 +/- 1.05 0.012% * 0.1391% (0.34 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 1 structures by 0.11 A, kept. Peak 2337 (2.09, 3.53, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 7.86, residual support = 165.4: T HB2 LEU 28 - HA2 GLY 64 1.85 +/- 0.28 99.939% * 99.7410% (0.86 10.00 7.86 165.39) = 100.000% kept HB2 LEU 31 - HA2 GLY 64 6.71 +/- 0.61 0.056% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 43 - HA2 GLY 64 11.73 +/- 1.73 0.003% * 0.0682% (0.59 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HA2 GLY 64 12.60 +/- 0.96 0.002% * 0.0185% (0.16 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - HA2 GLY 64 21.47 +/- 1.76 0.000% * 0.1045% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA2 GLY 64 15.97 +/- 0.81 0.000% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA2 GLY 64 19.96 +/- 1.76 0.000% * 0.0209% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2338 (1.34, 3.53, 46.72 ppm): 11 chemical-shift based assignments, quality = 0.89, support = 7.86, residual support = 165.4: HB3 LEU 28 - HA2 GLY 64 3.19 +/- 0.44 99.794% * 98.2985% (0.89 7.86 165.39) = 100.000% kept HB3 LEU 35 - HA2 GLY 64 11.86 +/- 0.98 0.058% * 0.2290% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA2 GLY 64 12.36 +/- 1.35 0.047% * 0.1854% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HA2 GLY 64 12.62 +/- 1.37 0.051% * 0.0761% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA2 GLY 64 15.79 +/- 1.28 0.010% * 0.2503% (0.89 0.02 0.02) = 0.000% HB3 LEU 7 - HA2 GLY 64 14.13 +/- 1.23 0.016% * 0.1243% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA2 GLY 64 15.03 +/- 1.25 0.011% * 0.1534% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA2 GLY 64 16.17 +/- 1.31 0.007% * 0.1445% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA2 GLY 64 16.75 +/- 1.19 0.007% * 0.1243% (0.44 0.02 0.02) = 0.000% QG LYS+ 109 - HA2 GLY 64 38.63 +/- 8.46 0.001% * 0.1854% (0.66 0.02 0.02) = 0.000% QG LYS+ 120 - HA2 GLY 64 65.22 +/-11.42 0.000% * 0.2290% (0.81 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2339 (0.80, 3.53, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.899, support = 9.46, residual support = 165.4: T QD2 LEU 28 - HA2 GLY 64 3.58 +/- 0.62 97.020% * 99.7916% (0.90 10.00 9.46 165.39) = 99.998% kept QD2 LEU 61 - HA2 GLY 64 7.21 +/- 1.14 2.783% * 0.0530% (0.48 1.00 0.02 0.02) = 0.002% QD2 LEU 7 - HA2 GLY 64 12.18 +/- 1.27 0.103% * 0.0972% (0.88 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA2 GLY 64 12.62 +/- 1.37 0.093% * 0.0583% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2340 (0.51, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 10.9, residual support = 165.4: T QD1 LEU 28 - HA2 GLY 64 2.53 +/- 0.55 100.000% *100.0000% (0.91 10.00 10.87 165.39) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2341 (2.60, 3.84, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 6.18, residual support = 112.6: T QB ASN 29 - HA1 GLY 64 3.42 +/- 1.26 99.299% * 99.2514% (0.70 10.00 6.18 112.60) = 99.999% kept HB3 ASP- 93 - HA1 GLY 64 17.48 +/- 9.79 0.588% * 0.1229% (0.86 1.00 0.02 0.02) = 0.001% HB3 TYR 5 - HA1 GLY 64 15.83 +/- 1.14 0.043% * 0.1085% (0.76 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA1 GLY 64 16.91 +/- 1.36 0.026% * 0.1273% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HA1 GLY 64 19.93 +/- 1.30 0.014% * 0.1287% (0.91 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA1 GLY 64 20.94 +/- 7.47 0.011% * 0.1040% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA1 GLY 64 20.68 +/- 1.04 0.009% * 0.1085% (0.76 1.00 0.02 0.02) = 0.000% QG MET 18 - HA1 GLY 64 19.48 +/- 1.05 0.010% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 2 structures by 0.20 A, kept. Peak 2342 (2.09, 3.84, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.864, support = 6.29, residual support = 165.4: T HB2 LEU 28 - HA1 GLY 64 3.13 +/- 0.44 99.487% * 99.5307% (0.86 10.00 6.29 165.39) = 99.999% kept T HB2 LEU 31 - HA1 GLY 64 7.96 +/- 0.62 0.432% * 0.2342% (0.20 10.00 0.02 0.02) = 0.001% HB VAL 43 - HA1 GLY 64 12.16 +/- 1.89 0.053% * 0.0681% (0.59 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HA1 GLY 64 13.44 +/- 1.13 0.020% * 0.0184% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA1 GLY 64 16.75 +/- 0.93 0.005% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - HA1 GLY 64 22.28 +/- 1.86 0.001% * 0.1043% (0.91 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA1 GLY 64 20.71 +/- 1.76 0.002% * 0.0208% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2343 (1.34, 3.84, 46.72 ppm): 11 chemical-shift based assignments, quality = 0.895, support = 6.29, residual support = 165.4: HB3 LEU 28 - HA1 GLY 64 4.51 +/- 0.63 98.797% * 97.8824% (0.90 6.29 165.39) = 99.997% kept HB3 LEU 35 - HA1 GLY 64 12.64 +/- 1.26 0.305% * 0.2850% (0.82 0.02 0.02) = 0.001% HG3 ARG+ 47 - HA1 GLY 64 12.71 +/- 1.49 0.334% * 0.2307% (0.66 0.02 0.02) = 0.001% QG2 THR 10 - HA1 GLY 64 13.16 +/- 1.23 0.291% * 0.0947% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA1 GLY 64 16.91 +/- 1.16 0.051% * 0.3114% (0.90 0.02 0.02) = 0.000% HB3 LEU 7 - HA1 GLY 64 15.37 +/- 1.26 0.081% * 0.1547% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA1 GLY 64 16.04 +/- 1.28 0.061% * 0.1909% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA1 GLY 64 17.19 +/- 1.29 0.038% * 0.1799% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA1 GLY 64 17.77 +/- 1.11 0.038% * 0.1547% (0.44 0.02 0.02) = 0.000% QG LYS+ 109 - HA1 GLY 64 38.59 +/- 8.31 0.004% * 0.2307% (0.66 0.02 0.02) = 0.000% QG LYS+ 120 - HA1 GLY 64 65.09 +/-11.23 0.000% * 0.2850% (0.82 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 7 structures by 0.61 A, kept. Peak 2344 (0.80, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 7.8, residual support = 165.3: QD2 LEU 28 - HA1 GLY 64 4.57 +/- 0.72 87.503% * 97.6884% (0.76 1.00 7.80 165.39) = 99.973% kept QD2 LEU 61 - HA1 GLY 64 7.65 +/- 1.22 6.818% * 0.2400% (0.73 1.00 0.02 0.02) = 0.019% T QG2 THR 10 - HA1 GLY 64 13.16 +/- 1.23 0.234% * 1.7963% (0.55 10.00 0.02 0.02) = 0.005% HG LEU 71 - HA1 GLY 64 7.74 +/- 0.86 5.232% * 0.0462% (0.14 1.00 0.02 0.02) = 0.003% QD2 LEU 7 - HA1 GLY 64 13.27 +/- 1.31 0.213% * 0.2291% (0.70 1.00 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 1 structures by 0.29 A, kept. Peak 2345 (0.50, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.864, support = 9.15, residual support = 165.4: T QD1 LEU 28 - HA1 GLY 64 3.48 +/- 0.49 100.000% *100.0000% (0.86 10.00 9.15 165.39) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.05 A, kept. Peak 2346 (4.31, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.334, support = 5.34, residual support = 54.9: HB2 SER 27 - HA2 GLY 64 4.98 +/- 1.03 28.375% * 53.6956% (0.48 4.73 6.39) = 50.265% kept HA ASN 29 - HA2 GLY 64 4.25 +/- 0.94 57.704% * 24.0712% (0.16 6.37 112.60) = 45.825% kept HA SER 95 - HA2 GLY 64 17.42 +/-10.22 4.490% * 15.6173% (0.79 0.84 0.14) = 2.314% kept HA LYS+ 66 - HA2 GLY 64 6.50 +/- 0.55 9.278% * 5.2104% (0.20 1.09 7.76) = 1.595% kept HA LYS+ 69 - HA2 GLY 64 12.81 +/- 1.14 0.109% * 0.1199% (0.25 0.02 0.02) = 0.000% HA VAL 82 - HA2 GLY 64 15.71 +/- 1.21 0.023% * 0.4162% (0.88 0.02 0.02) = 0.000% HA ASP- 75 - HA2 GLY 64 17.32 +/- 1.28 0.016% * 0.2962% (0.62 0.02 0.02) = 0.000% HA ASP- 55 - HA2 GLY 64 21.79 +/- 1.10 0.004% * 0.3867% (0.81 0.02 0.02) = 0.000% HA LYS+ 109 - HA2 GLY 64 43.78 +/- 8.54 0.000% * 0.1199% (0.25 0.02 0.02) = 0.000% HA THR 111 - HA2 GLY 64 48.89 +/- 9.66 0.000% * 0.0665% (0.14 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2347 (4.69, 3.53, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.775, support = 4.78, residual support = 12.4: HA SER 27 - HA2 GLY 64 5.48 +/- 0.75 43.453% * 65.8758% (0.90 5.24 6.39) = 60.090% kept HA ASP- 63 - HA2 GLY 64 5.16 +/- 0.25 56.480% * 33.6616% (0.59 4.10 21.53) = 39.910% kept HA ASN 88 - HA2 GLY 64 19.08 +/- 2.14 0.033% * 0.1940% (0.69 0.02 0.02) = 0.000% HA MET 18 - HA2 GLY 64 20.71 +/- 1.15 0.015% * 0.2120% (0.76 0.02 0.02) = 0.000% HA ASP- 52 - HA2 GLY 64 19.89 +/- 1.24 0.019% * 0.0565% (0.20 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.10 A, kept. Peak 2348 (4.32, 3.84, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.375, support = 5.04, residual support = 92.5: T HA ASN 29 - HA1 GLY 64 4.67 +/- 1.05 52.296% * 54.6402% (0.31 10.00 5.83 112.60) = 81.743% kept T HA SER 95 - HA1 GLY 64 17.13 +/-11.18 13.501% * 28.2549% (0.91 10.00 0.36 0.14) = 10.912% kept HB2 SER 27 - HA1 GLY 64 5.53 +/- 0.96 23.610% * 9.0607% (0.28 1.00 3.67 6.39) = 6.120% kept HA LYS+ 66 - HA1 GLY 64 7.14 +/- 1.04 10.478% * 4.0797% (0.38 1.00 1.24 7.76) = 1.223% kept T HA LYS+ 69 - HA1 GLY 64 13.99 +/- 0.93 0.072% * 0.7797% (0.44 10.00 0.02 0.02) = 0.002% T HA ASP- 75 - HA1 GLY 64 18.65 +/- 1.26 0.012% * 1.4366% (0.82 10.00 0.02 0.02) = 0.001% T HA ASP- 55 - HA1 GLY 64 22.72 +/- 1.30 0.004% * 1.5983% (0.91 10.00 0.02 0.02) = 0.000% HA VAL 82 - HA1 GLY 64 16.22 +/- 1.34 0.026% * 0.1283% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HA1 GLY 64 43.76 +/- 8.35 0.000% * 0.0217% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.04 A, kept. Peak 2349 (4.69, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 4.18, residual support = 19.2: HA ASP- 63 - HA1 GLY 64 4.65 +/- 0.15 84.670% * 49.2224% (0.79 4.17 21.53) = 84.447% kept HA SER 27 - HA1 GLY 64 6.42 +/- 0.72 15.277% * 50.2429% (0.79 4.25 6.39) = 15.553% kept HA ASN 88 - HA1 GLY 64 19.04 +/- 2.51 0.032% * 0.2576% (0.86 0.02 0.02) = 0.000% HA MET 18 - HA1 GLY 64 21.74 +/- 1.18 0.009% * 0.1652% (0.55 0.02 0.02) = 0.000% HA ASP- 52 - HA1 GLY 64 20.98 +/- 1.34 0.011% * 0.1120% (0.38 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.23 A, kept. Peak 2350 (7.99, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 5.82, residual support = 36.1: O HN ALA 65 - HA1 GLY 64 3.47 +/- 0.27 99.976% * 99.8187% (0.82 10.0 5.82 36.10) = 100.000% kept HN ALA 24 - HA1 GLY 64 14.92 +/- 0.77 0.018% * 0.0675% (0.55 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HA1 GLY 64 18.26 +/- 1.58 0.006% * 0.0720% (0.59 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HA1 GLY 64 42.18 +/- 8.35 0.000% * 0.0418% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.17, 3.84, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.481, support = 4.3, residual support = 21.8: O HN GLY 64 - HA1 GLY 64 2.81 +/- 0.16 98.921% * 98.8248% (0.48 10.0 4.30 21.77) = 99.999% kept HN MET 96 - HA1 GLY 64 17.64 +/-10.68 0.664% * 0.1569% (0.76 1.0 0.02 0.02) = 0.001% HN LEU 31 - HA1 GLY 64 7.27 +/- 0.68 0.405% * 0.0914% (0.44 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA1 GLY 64 21.25 +/- 8.14 0.007% * 0.1685% (0.82 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA1 GLY 64 17.33 +/- 1.31 0.002% * 0.0988% (0.48 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA1 GLY 64 18.51 +/- 1.53 0.001% * 0.1063% (0.52 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA1 GLY 64 40.43 +/- 7.49 0.000% * 0.1685% (0.82 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 64 38.56 +/- 7.15 0.000% * 0.1569% (0.76 1.0 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 64 52.31 +/- 9.91 0.000% * 0.1290% (0.63 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 64 60.91 +/-11.06 0.000% * 0.0988% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2352 (7.37, 3.84, 46.72 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 4.25, residual support = 7.76: HN LYS+ 66 - HA1 GLY 64 4.74 +/- 0.42 99.941% * 99.4741% (0.70 4.25 7.76) = 100.000% kept HD22 ASN 12 - HA1 GLY 64 18.53 +/- 2.04 0.048% * 0.2516% (0.38 0.02 0.02) = 0.000% QE PHE 16 - HA1 GLY 64 22.48 +/- 1.22 0.011% * 0.2743% (0.41 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.16 A, kept. Peak 2353 (7.05, 3.84, 46.72 ppm): 2 chemical-shift based assignments, quality = 0.591, support = 9.53, residual support = 112.6: HD22 ASN 29 - HA1 GLY 64 3.43 +/- 0.84 99.963% * 99.7016% (0.59 9.53 112.60) = 100.000% kept QD TYR 100 - HA1 GLY 64 21.56 +/- 7.17 0.037% * 0.2984% (0.84 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.01 A, kept. Peak 2354 (9.33, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 8.16, residual support = 112.6: HN ASN 29 - HA1 GLY 64 3.46 +/- 0.77 100.000% *100.0000% (0.44 8.16 112.60) = 100.000% kept Distance limit 4.20 A violated in 1 structures by 0.06 A, kept. Peak 2355 (7.99, 3.53, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 5.06, residual support = 36.1: O HN ALA 65 - HA2 GLY 64 2.85 +/- 0.42 99.987% * 99.8146% (0.91 10.0 5.06 36.10) = 100.000% kept HN ALA 24 - HA2 GLY 64 13.73 +/- 0.92 0.010% * 0.0836% (0.76 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HA2 GLY 64 17.77 +/- 1.87 0.003% * 0.0411% (0.37 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HA2 GLY 64 42.18 +/- 8.49 0.000% * 0.0607% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2356 (8.18, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.694, support = 3.81, residual support = 21.8: O HN GLY 64 - HA2 GLY 64 2.43 +/- 0.20 99.433% * 99.1399% (0.69 10.0 3.81 21.77) = 99.999% kept HN LEU 31 - HA2 GLY 64 6.23 +/- 0.78 0.509% * 0.0942% (0.66 1.0 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 64 17.96 +/- 9.70 0.055% * 0.1272% (0.89 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA2 GLY 64 21.35 +/- 7.42 0.001% * 0.1294% (0.91 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 64 17.38 +/- 1.30 0.001% * 0.0991% (0.69 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 64 18.61 +/- 1.32 0.001% * 0.1039% (0.73 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 64 40.43 +/- 7.62 0.000% * 0.1294% (0.91 1.0 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 64 52.35 +/-10.17 0.000% * 0.0582% (0.41 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 64 38.58 +/- 7.12 0.000% * 0.0787% (0.55 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 64 61.00 +/-11.26 0.000% * 0.0400% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2357 (8.31, 3.53, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.758, support = 7.29, residual support = 165.4: HN LEU 28 - HA2 GLY 64 3.47 +/- 0.72 99.952% * 98.8862% (0.76 7.29 165.39) = 100.000% kept HN VAL 39 - HA2 GLY 64 16.43 +/- 0.92 0.015% * 0.2913% (0.81 0.02 0.02) = 0.000% HN ASP- 83 - HA2 GLY 64 16.27 +/- 1.28 0.016% * 0.0723% (0.20 0.02 0.02) = 0.000% HN GLN 56 - HA2 GLY 64 20.29 +/- 1.20 0.005% * 0.2231% (0.62 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 64 26.45 +/- 6.20 0.002% * 0.2601% (0.73 0.02 0.02) = 0.000% HN GLU- 101 - HA2 GLY 64 24.60 +/- 6.68 0.006% * 0.0723% (0.20 0.02 0.02) = 0.000% HN ASP- 55 - HA2 GLY 64 21.80 +/- 1.14 0.003% * 0.0501% (0.14 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 64 28.54 +/- 6.43 0.001% * 0.0723% (0.20 0.02 0.02) = 0.000% HN ASP- 112 - HA2 GLY 64 50.74 +/-10.07 0.000% * 0.0723% (0.20 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 1 structures by 0.05 A, kept. Peak 2359 (9.34, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.694, support = 9.83, residual support = 112.6: HN ASN 29 - HA2 GLY 64 2.67 +/- 0.86 100.000% *100.0000% (0.69 9.83 112.60) = 100.000% kept Distance limit 4.13 A violated in 1 structures by 0.05 A, kept. Peak 2360 (3.88, 4.35, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.713, support = 1.11, residual support = 0.803: T HB3 SER 67 - HA ALA 65 6.98 +/- 1.36 12.571% * 93.2197% (0.75 10.00 1.14 0.63) = 88.135% kept QB SER 95 - HA ALA 65 16.44 +/-11.08 29.967% * 4.7163% (0.43 1.00 0.99 2.30) = 10.630% kept HA LEU 68 - HA ALA 65 8.60 +/- 1.61 12.320% * 1.1520% (0.82 1.00 0.13 0.02) = 1.067% kept HB3 SER 27 - HA ALA 65 5.08 +/- 1.50 44.910% * 0.0488% (0.22 1.00 0.02 3.45) = 0.165% HA LYS+ 33 - HA ALA 65 12.08 +/- 0.83 0.178% * 0.1698% (0.77 1.00 0.02 0.02) = 0.002% HB3 SER 45 - HA ALA 65 17.04 +/- 1.13 0.025% * 0.1807% (0.82 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA ALA 65 20.07 +/- 0.77 0.011% * 0.1568% (0.72 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA ALA 65 20.73 +/- 0.81 0.009% * 0.1108% (0.51 1.00 0.02 0.02) = 0.000% HB THR 41 - HA ALA 65 20.69 +/- 0.96 0.008% * 0.0953% (0.43 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA ALA 65 41.69 +/- 8.46 0.000% * 0.1496% (0.68 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 9 structures by 0.76 A, kept. Peak 2361 (3.86, 1.40, 60.96 ppm): 11 chemical-shift based assignments, quality = 0.515, support = 3.13, residual support = 16.9: QB SER 95 - QB ALA 65 13.67 +/- 9.58 35.691% * 43.3793% (0.72 2.43 2.30) = 49.053% kept HA1 GLY 64 - QB ALA 65 4.16 +/- 0.23 44.002% * 31.3511% (0.30 4.19 36.10) = 43.707% kept HB3 SER 67 - QB ALA 65 6.63 +/- 1.38 9.430% * 19.3538% (0.45 1.71 0.63) = 5.782% kept HA LEU 68 - QB ALA 65 7.95 +/- 1.85 10.822% * 4.2509% (0.36 0.48 0.02) = 1.457% kept HB3 SER 45 - QB ALA 65 14.48 +/- 1.21 0.026% * 0.1787% (0.36 0.02 0.02) = 0.000% HB THR 41 - QB ALA 65 18.05 +/- 1.69 0.008% * 0.3576% (0.72 0.02 0.02) = 0.000% HA VAL 39 - QB ALA 65 18.25 +/- 1.75 0.008% * 0.3330% (0.67 0.02 0.02) = 0.000% HD2 PRO 17 - QB ALA 65 21.40 +/- 2.34 0.003% * 0.2579% (0.52 0.02 0.02) = 0.000% QB SER 103 - QB ALA 65 22.37 +/- 5.48 0.003% * 0.2257% (0.45 0.02 0.02) = 0.000% QB SER 113 - QB ALA 65 40.45 +/- 8.58 0.006% * 0.0540% (0.11 0.02 0.02) = 0.000% HA1 GLY 108 - QB ALA 65 34.95 +/- 7.17 0.001% * 0.2579% (0.52 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2362 (4.69, 1.40, 60.96 ppm): 5 chemical-shift based assignments, quality = 0.701, support = 3.04, residual support = 8.6: HA SER 27 - QB ALA 65 4.87 +/- 0.88 57.060% * 53.4767% (0.76 2.97 3.45) = 60.857% kept HA ASP- 63 - QB ALA 65 5.24 +/- 0.66 42.853% * 45.7986% (0.61 3.15 16.61) = 39.143% kept HA ASN 88 - QB ALA 65 18.68 +/- 2.09 0.022% * 0.3305% (0.69 0.02 0.02) = 0.000% HA ASP- 52 - QB ALA 65 17.87 +/- 2.45 0.045% * 0.1176% (0.25 0.02 0.02) = 0.000% HA MET 18 - QB ALA 65 19.60 +/- 1.95 0.019% * 0.2766% (0.58 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.05 A, kept. Peak 2363 (7.98, 4.35, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 3.56, residual support = 20.6: O HN ALA 65 - HA ALA 65 2.73 +/- 0.21 99.984% * 99.7981% (0.65 10.0 3.56 20.55) = 100.000% kept HN ALA 24 - HA ALA 65 12.21 +/- 1.15 0.016% * 0.0565% (0.37 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 65 20.84 +/- 1.59 0.001% * 0.1148% (0.75 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HA ALA 65 42.17 +/- 9.19 0.000% * 0.0306% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2364 (7.37, 4.35, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.649, support = 5.39, residual support = 32.0: O HN LYS+ 66 - HA ALA 65 3.33 +/- 0.29 99.997% * 99.8714% (0.65 10.0 5.39 32.01) = 100.000% kept HD22 ASN 12 - HA ALA 65 21.18 +/- 1.96 0.002% * 0.0617% (0.40 1.0 0.02 0.02) = 0.000% QE PHE 16 - HA ALA 65 23.46 +/- 1.04 0.001% * 0.0669% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.51, 4.35, 52.55 ppm): 1 chemical-shift based assignment, quality = 0.775, support = 3.77, residual support = 36.8: HD21 ASN 29 - HA ALA 65 4.37 +/- 1.36 100.000% *100.0000% (0.77 3.77 36.80) = 100.000% kept Distance limit 4.55 A violated in 4 structures by 0.47 A, kept. Peak 2366 (7.05, 1.40, 60.96 ppm): 2 chemical-shift based assignments, quality = 0.453, support = 4.43, residual support = 36.8: HD22 ASN 29 - QB ALA 65 4.62 +/- 0.86 99.907% * 99.3127% (0.45 4.43 36.80) = 99.999% kept QD TYR 100 - QB ALA 65 18.71 +/- 6.18 0.093% * 0.6873% (0.69 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 4 structures by 0.36 A, kept. Peak 2367 (7.37, 1.40, 60.96 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 5.06, residual support = 32.0: HN LYS+ 66 - QB ALA 65 3.22 +/- 0.34 99.992% * 99.4937% (0.58 5.06 32.01) = 100.000% kept HD22 ASN 12 - QB ALA 65 18.20 +/- 1.74 0.005% * 0.2427% (0.36 0.02 0.02) = 0.000% QE PHE 16 - QB ALA 65 20.47 +/- 1.73 0.003% * 0.2635% (0.39 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.06 A, kept. Peak 2368 (7.49, 1.40, 60.96 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 4.22, residual support = 36.8: HD21 ASN 29 - QB ALA 65 4.35 +/- 0.71 100.000% *100.0000% (0.49 4.22 36.80) = 100.000% kept Distance limit 4.56 A violated in 1 structures by 0.21 A, kept. Peak 2369 (7.98, 1.40, 60.96 ppm): 4 chemical-shift based assignments, quality = 0.581, support = 4.41, residual support = 20.6: O HN ALA 65 - QB ALA 65 2.72 +/- 0.28 99.973% * 99.7981% (0.58 10.0 4.41 20.55) = 100.000% kept HN ALA 24 - QB ALA 65 11.26 +/- 1.39 0.025% * 0.0565% (0.33 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - QB ALA 65 17.95 +/- 1.69 0.002% * 0.1148% (0.67 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - QB ALA 65 35.34 +/- 7.79 0.000% * 0.0306% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.12 A, kept. Peak 2370 (4.33, 1.60, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 5.51, residual support = 131.9: HA LYS+ 66 - QD LYS+ 66 3.64 +/- 0.75 83.700% * 70.8732% (0.88 5.62 135.23) = 96.568% kept HA ALA 65 - QD LYS+ 66 6.31 +/- 1.11 10.124% * 17.3277% (0.52 2.34 32.01) = 2.856% kept HB2 SER 67 - QD LYS+ 66 6.86 +/- 0.51 3.245% * 10.6944% (0.28 2.65 79.09) = 0.565% kept HA LYS+ 69 - QD LYS+ 66 7.65 +/- 0.88 1.994% * 0.2591% (0.90 0.02 4.65) = 0.008% HA ASN 29 - QD LYS+ 66 10.03 +/- 1.08 0.372% * 0.2413% (0.84 0.02 0.02) = 0.001% HA SER 95 - QD LYS+ 66 19.00 +/- 8.68 0.499% * 0.1691% (0.59 0.02 0.14) = 0.001% HA ASP- 75 - QD LYS+ 66 13.69 +/- 0.89 0.046% * 0.2184% (0.76 0.02 0.02) = 0.000% HA ASP- 55 - QD LYS+ 66 17.68 +/- 1.63 0.010% * 0.1586% (0.55 0.02 0.02) = 0.000% HA VAL 82 - QD LYS+ 66 17.74 +/- 1.93 0.009% * 0.0582% (0.20 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 1 structures by 0.33 A, kept. Peak 2371 (1.53, 1.42, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.932, support = 4.72, residual support = 135.2: O T HG2 LYS+ 66 - HG3 LYS+ 66 1.75 +/- 0.00 99.883% * 98.8567% (0.93 10.0 10.00 4.72 135.23) = 100.000% kept HG LEU 61 - HG3 LYS+ 66 9.48 +/- 2.14 0.029% * 0.0793% (0.75 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 LYS+ 66 6.66 +/- 1.43 0.065% * 0.0221% (0.21 1.0 1.00 0.02 4.65) = 0.000% HB3 LYS+ 69 - HG3 LYS+ 66 7.72 +/- 1.28 0.019% * 0.0681% (0.64 1.0 1.00 0.02 4.65) = 0.000% T HB3 LYS+ 58 - HG3 LYS+ 66 12.56 +/- 1.65 0.001% * 0.6983% (0.66 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 32 - HG3 LYS+ 66 10.75 +/- 1.05 0.003% * 0.0407% (0.38 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HG3 LYS+ 66 16.07 +/- 0.91 0.000% * 0.0641% (0.60 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 66 19.43 +/- 1.27 0.000% * 0.0793% (0.75 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - HG3 LYS+ 66 64.02 +/-11.02 0.000% * 0.0915% (0.86 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 2372 (1.78, 1.42, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 4.96, residual support = 134.7: O HB3 LYS+ 66 - HG3 LYS+ 66 2.50 +/- 0.22 78.038% * 97.5919% (0.93 10.0 4.97 135.23) = 99.403% kept QD1 LEU 71 - HG3 LYS+ 66 3.47 +/- 0.96 21.849% * 2.0921% (0.23 1.0 1.72 50.98) = 0.597% kept HB2 LEU 61 - HG3 LYS+ 66 9.33 +/- 1.65 0.091% * 0.0901% (0.86 1.0 0.02 0.02) = 0.000% QB GLU- 3 - HG3 LYS+ 66 10.82 +/- 1.33 0.019% * 0.0875% (0.84 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HG3 LYS+ 66 15.32 +/- 1.24 0.002% * 0.0193% (0.18 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 LYS+ 66 19.93 +/- 1.21 0.000% * 0.0974% (0.93 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 66 40.77 +/- 9.62 0.000% * 0.0217% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2373 (1.89, 1.42, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.529, support = 5.0, residual support = 135.2: O T HB2 LYS+ 66 - HG3 LYS+ 66 2.95 +/- 0.16 94.882% * 97.1557% (0.53 10.0 10.00 5.00 135.23) = 99.981% kept T QB GLU- 60 - HG3 LYS+ 66 9.36 +/- 3.19 3.900% * 0.4279% (0.23 1.0 10.00 0.02 0.02) = 0.018% HB2 LYS+ 69 - HG3 LYS+ 66 6.71 +/- 1.49 1.150% * 0.0477% (0.26 1.0 1.00 0.02 4.65) = 0.001% HG3 GLU- 3 - HG3 LYS+ 66 11.75 +/- 1.62 0.035% * 0.1682% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG3 LYS+ 66 13.81 +/- 0.86 0.011% * 0.1374% (0.75 1.0 1.00 0.02 0.02) = 0.000% T QB GLU- 101 - HG3 LYS+ 66 25.61 +/- 6.49 0.001% * 1.5841% (0.86 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 94 - HG3 LYS+ 66 19.23 +/- 6.67 0.012% * 0.0769% (0.42 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 66 21.95 +/- 6.52 0.005% * 0.0972% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 66 21.64 +/- 3.64 0.001% * 0.1374% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 66 20.65 +/- 1.31 0.001% * 0.1246% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 LYS+ 66 17.78 +/- 2.32 0.003% * 0.0428% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2374 (2.94, 1.42, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.185, support = 5.15, residual support = 13.8: HB2 ASP- 70 - HG3 LYS+ 66 2.70 +/- 1.48 92.587% * 68.5859% (0.18 5.24 13.87) = 97.373% kept HB2 ASP- 63 - HG3 LYS+ 66 5.74 +/- 1.61 7.299% * 23.4606% (0.18 1.79 10.07) = 2.626% kept HG2 MET 26 - HG3 LYS+ 66 10.70 +/- 1.11 0.052% * 1.1481% (0.81 0.02 0.02) = 0.001% HE3 LYS+ 58 - HG3 LYS+ 66 12.62 +/- 2.18 0.016% * 1.2773% (0.90 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 LYS+ 66 10.59 +/- 0.93 0.041% * 0.2619% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG3 LYS+ 66 14.90 +/- 1.41 0.004% * 1.2773% (0.90 0.02 0.02) = 0.000% HB2 PHE 51 - HG3 LYS+ 66 17.11 +/- 1.71 0.001% * 1.3119% (0.93 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 66 21.86 +/- 2.30 0.001% * 1.0115% (0.71 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 LYS+ 66 26.96 +/- 1.92 0.000% * 0.3680% (0.26 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 66 42.96 +/- 9.10 0.000% * 1.2974% (0.92 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.03 A, kept. Peak 2375 (4.33, 1.42, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.898, support = 5.89, residual support = 133.2: O HA LYS+ 66 - HG3 LYS+ 66 3.26 +/- 0.52 88.136% * 51.0323% (0.90 10.0 1.00 5.96 135.23) = 98.127% kept T HA LYS+ 69 - HG3 LYS+ 66 7.29 +/- 1.36 1.333% * 45.1372% (0.93 1.0 10.00 1.72 4.65) = 1.313% kept HB2 SER 67 - HG3 LYS+ 66 5.74 +/- 1.04 8.194% * 3.0522% (0.29 1.0 1.00 3.74 79.09) = 0.546% kept T HA ALA 65 - HG3 LYS+ 66 6.76 +/- 0.70 2.147% * 0.2994% (0.53 1.0 10.00 0.02 32.01) = 0.014% T HA SER 95 - HG3 LYS+ 66 21.44 +/- 9.22 0.061% * 0.3421% (0.60 1.0 10.00 0.02 0.14) = 0.000% HA ASN 29 - HG3 LYS+ 66 10.65 +/- 1.10 0.105% * 0.0488% (0.86 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HG3 LYS+ 66 14.04 +/- 0.97 0.019% * 0.0442% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HG3 LYS+ 66 19.91 +/- 1.81 0.002% * 0.0321% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HG3 LYS+ 66 19.58 +/- 1.89 0.002% * 0.0118% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 2376 (1.42, 1.53, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 4.72, residual support = 135.2: O T HG3 LYS+ 66 - HG2 LYS+ 66 1.75 +/- 0.00 99.828% * 99.5413% (0.93 10.0 10.00 4.72 135.23) = 100.000% kept QB ALA 65 - HG2 LYS+ 66 5.45 +/- 0.72 0.168% * 0.0729% (0.68 1.0 1.00 0.02 32.01) = 0.000% HB3 LYS+ 58 - HG2 LYS+ 66 12.55 +/- 1.65 0.001% * 0.0973% (0.91 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - HG2 LYS+ 66 13.28 +/- 1.93 0.001% * 0.0995% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 LYS+ 66 12.60 +/- 1.37 0.001% * 0.0250% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 15.22 +/- 2.26 0.000% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HG2 LYS+ 66 19.40 +/- 1.46 0.000% * 0.0950% (0.88 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HG2 LYS+ 66 16.86 +/- 1.85 0.000% * 0.0310% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HG2 LYS+ 66 17.83 +/- 1.44 0.000% * 0.0224% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2377 (1.05, 1.53, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 5.34, residual support = 51.0: QD2 LEU 71 - HG2 LYS+ 66 2.62 +/- 0.78 99.759% * 99.0650% (0.84 5.34 50.98) = 99.999% kept HB3 LEU 50 - HG2 LYS+ 66 10.66 +/- 1.50 0.110% * 0.3712% (0.84 0.02 0.02) = 0.000% QB ALA 81 - HG2 LYS+ 66 12.55 +/- 1.63 0.115% * 0.1553% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 15.22 +/- 2.26 0.016% * 0.4085% (0.92 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.03 A, kept. Peak 2378 (0.81, 1.53, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.246, support = 4.69, residual support = 49.4: HG LEU 71 - HG2 LYS+ 66 3.02 +/- 1.29 80.061% * 75.5464% (0.23 1.00 4.86 50.98) = 96.497% kept QD2 LEU 28 - HG2 LYS+ 66 5.50 +/- 1.79 19.104% * 11.0527% (0.64 1.00 0.26 6.87) = 3.369% kept T QD2 LEU 61 - HG2 LYS+ 66 8.28 +/- 2.12 0.726% * 11.5201% (0.86 10.00 0.02 0.02) = 0.133% QD2 LEU 7 - HG2 LYS+ 66 10.74 +/- 0.83 0.042% * 0.7569% (0.57 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - HG2 LYS+ 66 9.92 +/- 1.30 0.055% * 0.1926% (0.14 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 15.22 +/- 2.26 0.004% * 0.7623% (0.57 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 LYS+ 66 14.33 +/- 1.73 0.008% * 0.1689% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.12 A, kept. Peak 2379 (2.94, 1.53, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.319, support = 3.13, residual support = 13.2: HB2 ASP- 70 - HG2 LYS+ 66 3.64 +/- 1.64 71.912% * 61.4315% (0.32 3.40 13.87) = 83.213% kept HB2 ASP- 63 - HG2 LYS+ 66 4.90 +/- 1.51 27.622% * 32.2537% (0.32 1.78 10.07) = 16.782% kept HG2 MET 26 - HG2 LYS+ 66 10.79 +/- 1.25 0.146% * 0.7282% (0.64 0.02 0.02) = 0.002% HB2 ASP- 30 - HG2 LYS+ 66 10.40 +/- 1.31 0.191% * 0.3616% (0.32 0.02 0.02) = 0.001% HE3 LYS+ 58 - HG2 LYS+ 66 12.75 +/- 2.23 0.055% * 1.0578% (0.93 0.02 0.02) = 0.001% HE2 LYS+ 33 - HG2 LYS+ 66 14.27 +/- 1.47 0.020% * 1.0578% (0.93 0.02 0.02) = 0.000% HD3 ARG+ 74 - HG2 LYS+ 66 12.30 +/- 1.69 0.045% * 0.1636% (0.14 0.02 0.02) = 0.000% HB2 PHE 51 - HG2 LYS+ 66 17.06 +/- 1.70 0.007% * 0.9508% (0.84 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 LYS+ 66 21.89 +/- 2.00 0.001% * 0.6002% (0.53 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 LYS+ 66 26.72 +/- 1.79 0.000% * 0.4753% (0.42 0.02 0.02) = 0.000% HB3 TYR 107 - HG2 LYS+ 66 42.35 +/- 8.89 0.000% * 0.9196% (0.81 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 1 structures by 0.07 A, kept. Peak 2380 (4.34, 1.53, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.929, support = 5.61, residual support = 134.1: O HA LYS+ 66 - HG2 LYS+ 66 3.23 +/- 0.66 89.292% * 86.3363% (0.93 10.0 1.00 5.63 135.23) = 98.892% kept HA ALA 65 - HG2 LYS+ 66 6.18 +/- 1.21 7.022% * 12.1943% (0.71 1.0 1.00 3.69 32.01) = 1.098% kept T HA LYS+ 69 - HG2 LYS+ 66 8.20 +/- 1.24 0.648% * 0.8481% (0.92 1.0 10.00 0.02 4.65) = 0.007% HB2 SER 67 - HG2 LYS+ 66 6.54 +/- 1.07 2.577% * 0.0421% (0.45 1.0 1.00 0.02 79.09) = 0.001% T HA SER 95 - HG2 LYS+ 66 20.44 +/- 9.47 0.113% * 0.3879% (0.42 1.0 10.00 0.02 0.14) = 0.001% HA ASN 29 - HG2 LYS+ 66 9.99 +/- 1.37 0.295% * 0.0863% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HG2 LYS+ 66 14.61 +/- 0.87 0.018% * 0.0560% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HG2 LYS+ 66 13.43 +/- 0.94 0.030% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HG2 LYS+ 66 19.91 +/- 1.63 0.003% * 0.0356% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2381 (1.90, 1.78, 35.07 ppm): 20 chemical-shift based assignments, quality = 0.87, support = 4.97, residual support = 135.2: O HB2 LYS+ 66 - HB3 LYS+ 66 1.75 +/- 0.00 99.937% * 98.6902% (0.87 10.0 1.00 4.97 135.23) = 100.000% kept T HG3 GLU- 3 - HB3 LYS+ 66 12.77 +/- 1.36 0.001% * 0.7344% (0.65 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 101 - QB ARG+ 78 23.38 +/- 8.19 0.039% * 0.0126% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LYS+ 66 18.44 +/- 6.53 0.002% * 0.0893% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB3 LYS+ 66 12.86 +/- 1.16 0.001% * 0.1069% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - QB ARG+ 78 9.54 +/- 1.20 0.006% * 0.0135% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - QB ARG+ 78 8.49 +/- 1.49 0.012% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 66 21.06 +/- 6.71 0.000% * 0.0238% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - QB ARG+ 78 17.79 +/- 3.81 0.000% * 0.0185% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LYS+ 66 18.87 +/- 2.50 0.000% * 0.0648% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - QB ARG+ 78 16.44 +/- 1.59 0.000% * 0.0205% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - QB ARG+ 78 15.15 +/- 0.47 0.000% * 0.0152% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - QB ARG+ 78 14.05 +/- 1.41 0.000% * 0.0076% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - QB ARG+ 78 16.17 +/- 3.65 0.000% * 0.0091% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - QB ARG+ 78 20.30 +/- 5.72 0.001% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ARG+ 78 16.81 +/- 1.00 0.000% * 0.0222% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HB3 LYS+ 66 24.81 +/- 6.62 0.000% * 0.0605% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 66 21.19 +/- 3.95 0.000% * 0.0440% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 66 20.12 +/- 2.32 0.000% * 0.0365% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LYS+ 66 21.76 +/- 1.98 0.000% * 0.0212% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.94, 1.78, 35.07 ppm): 22 chemical-shift based assignments, quality = 0.272, support = 2.44, residual support = 24.5: HB2 ASP- 70 - HB3 LYS+ 66 4.26 +/- 1.33 31.436% * 43.7301% (0.32 2.59 13.87) = 45.018% kept HB2 PHE 51 - QB ARG+ 78 4.05 +/- 1.28 37.615% * 27.2162% (0.18 2.96 48.04) = 33.525% kept HB2 ASP- 63 - HB3 LYS+ 66 5.08 +/- 2.09 29.784% * 21.9839% (0.32 1.30 10.07) = 21.442% kept HG2 MET 26 - HB3 LYS+ 66 10.44 +/- 1.52 0.308% * 0.6794% (0.65 0.02 0.02) = 0.007% HB2 ASP- 30 - HB3 LYS+ 66 9.82 +/- 1.25 0.303% * 0.3374% (0.32 0.02 0.02) = 0.003% HE3 LYS+ 58 - HB3 LYS+ 66 13.99 +/- 2.33 0.028% * 0.9868% (0.94 0.02 0.02) = 0.001% HE3 LYS+ 58 - QB ARG+ 78 9.97 +/- 0.91 0.133% * 0.2048% (0.20 0.02 0.02) = 0.001% HE2 LYS+ 33 - HB3 LYS+ 66 13.81 +/- 1.66 0.023% * 0.9868% (0.94 0.02 0.02) = 0.001% HB2 ASP- 55 - QB ARG+ 78 9.51 +/- 1.38 0.198% * 0.1162% (0.11 0.02 0.02) = 0.001% HB3 PHE 16 - QB ARG+ 78 11.59 +/- 1.93 0.055% * 0.0920% (0.09 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 LYS+ 66 13.04 +/- 1.44 0.031% * 0.1526% (0.15 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 LYS+ 66 18.05 +/- 2.32 0.004% * 0.8870% (0.85 0.02 0.02) = 0.000% HG2 MET 26 - QB ARG+ 78 14.49 +/- 0.83 0.015% * 0.1410% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 74 - QB ARG+ 78 12.03 +/- 0.66 0.039% * 0.0317% (0.03 0.02 0.02) = 0.000% HE2 LYS+ 33 - QB ARG+ 78 18.13 +/- 1.26 0.004% * 0.2048% (0.20 0.02 0.02) = 0.000% HB2 ASP- 70 - QB ARG+ 78 15.82 +/- 0.72 0.008% * 0.0700% (0.07 0.02 0.02) = 0.000% HB2 ASP- 63 - QB ARG+ 78 16.16 +/- 1.23 0.007% * 0.0700% (0.07 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 LYS+ 66 23.00 +/- 2.68 0.001% * 0.5599% (0.53 0.02 0.02) = 0.000% HB2 ASP- 30 - QB ARG+ 78 16.54 +/- 0.71 0.006% * 0.0700% (0.07 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 LYS+ 66 42.33 +/- 8.87 0.000% * 0.8579% (0.82 0.02 0.02) = 0.000% HB3 TYR 107 - QB ARG+ 78 38.32 +/-11.70 0.001% * 0.1780% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 LYS+ 66 27.14 +/- 2.81 0.000% * 0.4434% (0.42 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.06 A, kept. Peak 2383 (4.32, 1.78, 35.07 ppm): 18 chemical-shift based assignments, quality = 0.61, support = 5.9, residual support = 135.2: O HA LYS+ 66 - HB3 LYS+ 66 2.68 +/- 0.32 97.279% * 99.0286% (0.61 10.0 5.90 135.23) = 99.999% kept HA ALA 65 - HB3 LYS+ 66 5.96 +/- 0.41 1.279% * 0.0341% (0.21 1.0 0.02 32.01) = 0.000% HA ASP- 55 - QB ARG+ 78 7.48 +/- 1.46 0.672% * 0.0301% (0.18 1.0 0.02 0.02) = 0.000% HA ASN 29 - HB3 LYS+ 66 9.68 +/- 1.53 0.136% * 0.0867% (0.53 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HB3 LYS+ 66 8.93 +/- 0.82 0.096% * 0.1112% (0.68 1.0 0.02 4.65) = 0.000% HB2 SER 27 - HB3 LYS+ 66 7.25 +/- 0.69 0.349% * 0.0236% (0.15 1.0 0.02 1.64) = 0.000% HA ASP- 75 - QB ARG+ 78 8.42 +/- 0.25 0.119% * 0.0317% (0.20 1.0 0.02 0.02) = 0.000% HA SER 95 - HB3 LYS+ 66 20.46 +/- 9.23 0.020% * 0.1477% (0.91 1.0 0.02 0.14) = 0.000% HA ASP- 75 - HB3 LYS+ 66 15.24 +/- 0.90 0.004% * 0.1527% (0.94 1.0 0.02 0.02) = 0.000% HA VAL 82 - QB ARG+ 78 11.45 +/- 0.54 0.020% * 0.0180% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - QB ARG+ 78 12.80 +/- 0.56 0.010% * 0.0231% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB3 LYS+ 66 19.30 +/- 2.80 0.002% * 0.0867% (0.53 1.0 0.02 0.02) = 0.000% HA SER 95 - QB ARG+ 78 20.72 +/- 4.45 0.004% * 0.0307% (0.19 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HB3 LYS+ 66 21.00 +/- 2.29 0.001% * 0.1448% (0.89 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - QB ARG+ 78 16.94 +/- 1.37 0.003% * 0.0206% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 29 - QB ARG+ 78 15.68 +/- 1.04 0.003% * 0.0180% (0.11 1.0 0.02 0.02) = 0.000% HA ALA 65 - QB ARG+ 78 17.47 +/- 1.79 0.002% * 0.0071% (0.04 1.0 0.02 0.02) = 0.000% HB2 SER 27 - QB ARG+ 78 17.63 +/- 0.77 0.001% * 0.0049% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2384 (1.54, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.787, support = 4.72, residual support = 135.2: O HG2 LYS+ 66 - HB2 LYS+ 66 2.72 +/- 0.15 99.419% * 99.4005% (0.79 10.0 4.72 135.23) = 99.999% kept HG LEU 61 - HB2 LYS+ 66 9.32 +/- 2.21 0.343% * 0.1190% (0.94 1.0 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 LYS+ 66 8.53 +/- 0.97 0.150% * 0.0674% (0.53 1.0 0.02 4.65) = 0.000% HB3 LYS+ 69 - HB2 LYS+ 66 9.82 +/- 0.86 0.076% * 0.1166% (0.92 1.0 0.02 4.65) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 66 13.85 +/- 1.90 0.009% * 0.0770% (0.61 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 LYS+ 66 20.09 +/- 1.80 0.001% * 0.1190% (0.94 1.0 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 LYS+ 66 17.38 +/- 1.12 0.002% * 0.0331% (0.26 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LYS+ 66 63.26 +/-11.09 0.000% * 0.0674% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2385 (1.42, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 4.97, residual support = 133.5: O T HG3 LYS+ 66 - HB2 LYS+ 66 2.95 +/- 0.16 90.119% * 86.1937% (0.91 10.0 10.00 5.00 135.23) = 98.319% kept QB ALA 65 - HB2 LYS+ 66 4.53 +/- 0.62 9.835% * 13.5070% (0.87 1.0 1.00 3.28 32.01) = 1.681% kept HB3 LYS+ 58 - HB2 LYS+ 66 13.85 +/- 1.90 0.014% * 0.0852% (0.90 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - HB2 LYS+ 66 14.60 +/- 1.91 0.009% * 0.0775% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HB2 LYS+ 66 14.06 +/- 1.23 0.009% * 0.0400% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 15.59 +/- 2.30 0.008% * 0.0146% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 66 19.66 +/- 1.79 0.001% * 0.0683% (0.72 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 66 17.46 +/- 2.34 0.004% * 0.0138% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2386 (1.05, 1.91, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 5.22, residual support = 51.0: T QD2 LEU 71 - HB2 LYS+ 66 3.29 +/- 0.72 99.751% * 99.7487% (0.85 10.00 5.22 50.98) = 100.000% kept HB3 LEU 50 - HB2 LYS+ 66 11.85 +/- 1.85 0.145% * 0.0997% (0.85 1.00 0.02 0.02) = 0.000% QB ALA 81 - HB2 LYS+ 66 12.95 +/- 1.99 0.087% * 0.0417% (0.35 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 15.59 +/- 2.30 0.018% * 0.1098% (0.93 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.13 A, kept. Peak 2387 (0.83, 1.91, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.94, support = 4.48, residual support = 51.0: HG LEU 71 - HB2 LYS+ 66 4.08 +/- 0.64 94.083% * 97.1072% (0.94 4.48 50.98) = 99.985% kept QD2 LEU 61 - HB2 LYS+ 66 8.60 +/- 1.84 3.035% * 0.1785% (0.39 0.02 0.02) = 0.006% QG2 ILE 79 - HB2 LYS+ 66 10.61 +/- 1.65 1.005% * 0.4255% (0.92 0.02 0.02) = 0.005% QD1 LEU 68 - HB2 LYS+ 66 8.90 +/- 0.80 1.527% * 0.1629% (0.35 0.02 2.91) = 0.003% QG2 VAL 84 - HB2 LYS+ 66 14.33 +/- 1.76 0.064% * 0.4189% (0.91 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LYS+ 66 14.22 +/- 1.83 0.091% * 0.2808% (0.61 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LYS+ 66 14.95 +/- 2.47 0.068% * 0.3317% (0.72 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LYS+ 66 15.28 +/- 1.70 0.042% * 0.3152% (0.68 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 15.59 +/- 2.30 0.043% * 0.2976% (0.65 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LYS+ 66 17.92 +/- 1.62 0.017% * 0.3476% (0.75 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LYS+ 66 17.80 +/- 1.88 0.026% * 0.1340% (0.29 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 3 structures by 0.30 A, kept. Peak 2388 (4.33, 1.91, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.787, support = 5.96, residual support = 135.2: O HA LYS+ 66 - HB2 LYS+ 66 2.61 +/- 0.18 98.033% * 99.3827% (0.79 10.0 5.96 135.23) = 99.999% kept HA ALA 65 - HB2 LYS+ 66 5.46 +/- 0.31 1.396% * 0.0447% (0.35 1.0 0.02 32.01) = 0.001% HB2 SER 67 - HB2 LYS+ 66 7.14 +/- 0.62 0.410% * 0.0208% (0.17 1.0 0.02 79.09) = 0.000% HA LYS+ 69 - HB2 LYS+ 66 9.56 +/- 0.62 0.055% * 0.1067% (0.85 1.0 0.02 4.65) = 0.000% HA ASN 29 - HB2 LYS+ 66 9.65 +/- 1.04 0.061% * 0.0909% (0.72 1.0 0.02 0.02) = 0.000% HA SER 95 - HB2 LYS+ 66 20.18 +/- 9.79 0.041% * 0.0994% (0.79 1.0 0.02 0.14) = 0.000% HA ASP- 75 - HB2 LYS+ 66 15.94 +/- 1.04 0.002% * 0.1148% (0.91 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB2 LYS+ 66 19.38 +/- 2.29 0.001% * 0.0447% (0.35 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 66 21.18 +/- 1.87 0.000% * 0.0953% (0.75 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2389 (7.38, 1.60, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 6.9, residual support = 135.2: HN LYS+ 66 - QD LYS+ 66 3.82 +/- 0.65 99.986% * 99.8556% (0.86 6.90 135.23) = 100.000% kept HD22 ASN 12 - QD LYS+ 66 19.98 +/- 2.50 0.010% * 0.0681% (0.20 0.02 0.02) = 0.000% QE PHE 16 - QD LYS+ 66 22.30 +/- 1.54 0.004% * 0.0763% (0.23 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.03 A, kept. Peak 2390 (8.69, 1.60, 29.90 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 5.81, residual support = 79.1: HN SER 67 - QD LYS+ 66 4.07 +/- 0.44 99.861% * 99.6726% (0.90 5.81 79.09) = 100.000% kept HN ALA 81 - QD LYS+ 66 15.53 +/- 1.87 0.139% * 0.3274% (0.86 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.04 A, kept. Peak 2391 (7.38, 1.53, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 7.28, residual support = 135.2: HN LYS+ 66 - HG2 LYS+ 66 3.44 +/- 1.01 99.989% * 99.8632% (0.88 7.28 135.23) = 100.000% kept HD22 ASN 12 - HG2 LYS+ 66 21.54 +/- 2.89 0.008% * 0.0645% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HG2 LYS+ 66 23.88 +/- 1.44 0.002% * 0.0723% (0.23 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.18 A, kept. Peak 2393 (7.38, 1.42, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 7.39, residual support = 135.2: HN LYS+ 66 - HG3 LYS+ 66 4.02 +/- 0.54 99.990% * 99.8652% (0.88 7.39 135.23) = 100.000% kept HD22 ASN 12 - HG3 LYS+ 66 22.12 +/- 3.01 0.007% * 0.0636% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HG3 LYS+ 66 24.09 +/- 1.40 0.003% * 0.0712% (0.23 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.23 A, kept. Peak 2394 (8.69, 1.42, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.926, support = 6.61, residual support = 79.1: HN SER 67 - HG3 LYS+ 66 2.91 +/- 0.87 99.973% * 99.7121% (0.93 6.61 79.09) = 100.000% kept HN ALA 81 - HG3 LYS+ 66 16.86 +/- 1.76 0.027% * 0.2879% (0.88 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.03 A, kept. Peak 2395 (7.38, 1.78, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 7.28, residual support = 135.2: O HN LYS+ 66 - HB3 LYS+ 66 3.13 +/- 0.52 99.916% * 99.9191% (0.89 10.0 7.28 135.23) = 100.000% kept QE PHE 16 - QB ARG+ 78 12.18 +/- 1.48 0.047% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - QB ARG+ 78 16.29 +/- 0.72 0.007% * 0.0207% (0.18 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - QB ARG+ 78 13.13 +/- 1.62 0.028% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LYS+ 66 21.83 +/- 3.96 0.001% * 0.0235% (0.21 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB3 LYS+ 66 24.07 +/- 2.15 0.001% * 0.0263% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2396 (8.69, 1.78, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.934, support = 7.19, residual support = 79.1: HN SER 67 - HB3 LYS+ 66 3.52 +/- 0.85 97.890% * 99.6234% (0.93 7.19 79.09) = 99.999% kept HN ALA 81 - QB ARG+ 78 7.61 +/- 0.50 2.043% * 0.0549% (0.18 0.02 0.02) = 0.001% HN ALA 81 - HB3 LYS+ 66 16.87 +/- 2.65 0.042% * 0.2643% (0.89 0.02 0.02) = 0.000% HN SER 67 - QB ARG+ 78 15.79 +/- 0.84 0.026% * 0.0575% (0.19 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.06 A, kept. Peak 2397 (7.37, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 7.39, residual support = 135.2: O HN LYS+ 66 - HB2 LYS+ 66 2.60 +/- 0.42 99.998% * 99.8714% (0.68 10.0 7.39 135.23) = 100.000% kept HD22 ASN 12 - HB2 LYS+ 66 21.89 +/- 3.27 0.001% * 0.0617% (0.42 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB2 LYS+ 66 24.47 +/- 1.78 0.000% * 0.0669% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 2398 (8.68, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 6.89, residual support = 79.1: HN SER 67 - HB2 LYS+ 66 3.96 +/- 0.59 99.920% * 99.7096% (0.89 6.89 79.09) = 100.000% kept HN ALA 81 - HB2 LYS+ 66 17.12 +/- 2.26 0.056% * 0.2223% (0.68 0.02 0.02) = 0.000% HN VAL 84 - HB2 LYS+ 66 18.52 +/- 2.19 0.023% * 0.0681% (0.21 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.05 A, kept. Peak 2399 (7.38, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.851, support = 7.43, residual support = 135.2: O HN LYS+ 66 - HA LYS+ 66 2.80 +/- 0.17 99.684% * 99.8753% (0.85 10.0 7.43 135.23) = 100.000% kept HN LYS+ 66 - HA ASN 29 7.68 +/- 0.79 0.316% * 0.0722% (0.61 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA ASP- 55 21.50 +/- 1.08 0.001% * 0.0525% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.68, 4.34, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 6.51, residual support = 79.1: O HN SER 67 - HA LYS+ 66 2.73 +/- 0.52 99.867% * 99.6509% (0.81 10.0 6.51 79.09) = 100.000% kept HN SER 67 - HA ASN 29 10.53 +/- 0.60 0.058% * 0.0720% (0.58 1.0 0.02 0.02) = 0.000% HN ALA 81 - HA ASN 29 12.26 +/- 1.34 0.025% * 0.0553% (0.45 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA ASN 29 11.29 +/- 0.96 0.033% * 0.0170% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 81 - HA ASP- 55 14.18 +/- 1.66 0.011% * 0.0402% (0.33 1.0 0.02 0.02) = 0.000% HN ALA 81 - HA LYS+ 66 17.73 +/- 1.66 0.003% * 0.0765% (0.62 1.0 0.02 0.02) = 0.000% HN SER 67 - HA ASP- 55 21.16 +/- 1.29 0.001% * 0.0523% (0.42 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA LYS+ 66 19.38 +/- 1.50 0.001% * 0.0235% (0.19 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA ASP- 55 20.72 +/- 1.62 0.001% * 0.0123% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.15 A, kept. Peak 2401 (9.33, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.349, support = 6.72, residual support = 91.0: O HN ASN 29 - HA ASN 29 2.80 +/- 0.03 99.441% * 99.7894% (0.35 10.0 6.72 91.04) = 99.999% kept HN ASN 29 - HA LYS+ 66 7.12 +/- 0.76 0.558% * 0.1381% (0.48 1.0 0.02 0.02) = 0.001% HN ASN 29 - HA ASP- 55 22.66 +/- 0.89 0.000% * 0.0725% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2402 (4.34, 1.88, 33.45 ppm): 18 chemical-shift based assignments, quality = 0.302, support = 4.22, residual support = 56.8: O HA LYS+ 69 - HB2 LYS+ 69 2.96 +/- 0.16 76.703% * 94.7580% (0.30 10.0 4.25 57.07) = 98.939% kept HB2 SER 67 - HB2 LYS+ 69 3.82 +/- 0.58 22.686% * 3.4328% (0.17 1.0 1.33 31.48) = 1.060% kept HA LYS+ 66 - HB2 LYS+ 69 7.79 +/- 0.94 0.306% * 0.0973% (0.31 1.0 0.02 4.65) = 0.000% HA ASN 29 - HB VAL 39 12.33 +/- 0.53 0.015% * 0.2360% (0.76 1.0 0.02 0.02) = 0.000% HA ALA 65 - HB2 LYS+ 69 10.46 +/- 0.92 0.045% * 0.0786% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 69 8.20 +/- 0.68 0.180% * 0.0172% (0.06 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HB2 LYS+ 69 10.30 +/- 0.81 0.046% * 0.0596% (0.19 1.0 0.02 0.02) = 0.000% HA ASN 29 - HB2 LYS+ 69 14.63 +/- 0.73 0.006% * 0.0982% (0.31 1.0 0.02 0.02) = 0.000% HA SER 95 - HB VAL 39 18.17 +/- 2.84 0.003% * 0.0970% (0.31 1.0 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 39 18.50 +/- 0.82 0.001% * 0.1890% (0.61 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 39 20.47 +/- 1.30 0.001% * 0.2339% (0.75 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HB VAL 39 19.41 +/- 1.48 0.001% * 0.1432% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HB VAL 39 21.68 +/- 1.01 0.001% * 0.2278% (0.73 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HB VAL 39 20.34 +/- 0.95 0.001% * 0.1242% (0.40 1.0 0.02 0.02) = 0.000% HA SER 95 - HB2 LYS+ 69 25.48 +/- 8.30 0.002% * 0.0404% (0.13 1.0 0.02 0.02) = 0.000% HA VAL 4 - HB VAL 39 19.04 +/- 1.24 0.001% * 0.0413% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HB VAL 39 22.27 +/- 1.66 0.000% * 0.0886% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 69 20.49 +/- 0.81 0.001% * 0.0369% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2403 (4.34, 1.55, 33.45 ppm): 9 chemical-shift based assignments, quality = 0.442, support = 4.2, residual support = 57.1: O T HA LYS+ 69 - HB3 LYS+ 69 2.49 +/- 0.20 95.815% * 99.1182% (0.44 10.0 10.00 4.20 57.07) = 99.998% kept HB2 SER 67 - HB3 LYS+ 69 4.57 +/- 0.50 3.844% * 0.0540% (0.24 1.0 1.00 0.02 31.48) = 0.002% HA LYS+ 66 - HB3 LYS+ 69 8.87 +/- 0.83 0.077% * 0.1018% (0.45 1.0 1.00 0.02 4.65) = 0.000% HA VAL 4 - HB3 LYS+ 69 7.27 +/- 0.93 0.200% * 0.0180% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HB3 LYS+ 69 9.24 +/- 0.90 0.044% * 0.0623% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB3 LYS+ 69 11.40 +/- 1.16 0.017% * 0.0822% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - HB3 LYS+ 69 15.14 +/- 0.82 0.002% * 0.1027% (0.46 1.0 1.00 0.02 0.02) = 0.000% T HA SER 95 - HB3 LYS+ 69 25.77 +/- 7.76 0.000% * 0.4222% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 55 - HB3 LYS+ 69 20.12 +/- 0.88 0.000% * 0.0385% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2404 (4.34, 1.56, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.247, support = 4.15, residual support = 56.5: T HA LYS+ 69 - QD LYS+ 69 3.40 +/- 0.58 77.400% * 91.2386% (0.25 10.00 4.20 57.07) = 97.673% kept HB2 SER 67 - QD LYS+ 69 5.03 +/- 1.04 20.799% * 8.0815% (0.22 1.00 2.04 31.48) = 2.325% kept HA LYS+ 66 - QD LYS+ 69 7.86 +/- 1.25 0.953% * 0.0980% (0.27 1.00 0.02 4.65) = 0.001% HA VAL 4 - QD LYS+ 69 8.72 +/- 1.02 0.528% * 0.0337% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 65 - QD LYS+ 69 10.42 +/- 1.21 0.144% * 0.1033% (0.28 1.00 0.02 0.02) = 0.000% HA ASP- 75 - QD LYS+ 69 9.92 +/- 1.19 0.149% * 0.0449% (0.12 1.00 0.02 0.02) = 0.000% HA ASN 29 - QD LYS+ 69 14.47 +/- 0.99 0.017% * 0.1033% (0.28 1.00 0.02 0.02) = 0.000% T HA SER 95 - QD LYS+ 69 23.74 +/- 7.69 0.006% * 0.2724% (0.07 10.00 0.02 0.02) = 0.000% HA ASP- 55 - QD LYS+ 69 18.30 +/- 1.03 0.003% * 0.0243% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2405 (2.92, 2.63, 40.25 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.21, residual support = 62.4: O T HB2 ASP- 70 - HB3 ASP- 70 1.75 +/- 0.00 99.976% * 96.8389% (0.75 10.0 10.00 4.21 62.42) = 100.000% kept T HB2 ASP- 63 - HB3 ASP- 70 8.31 +/- 1.54 0.016% * 0.9684% (0.75 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 30 - HB3 ASP- 70 12.27 +/- 1.11 0.001% * 0.9684% (0.75 1.0 10.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 70 9.96 +/- 1.71 0.005% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 70 12.71 +/- 1.98 0.001% * 0.0299% (0.23 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 70 16.55 +/- 1.20 0.000% * 0.0548% (0.43 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 70 28.62 +/- 1.44 0.000% * 0.9492% (0.74 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 70 17.26 +/- 1.44 0.000% * 0.0299% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 70 21.18 +/- 2.49 0.000% * 0.0587% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 ASP- 70 18.07 +/- 1.02 0.000% * 0.0149% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 2406 (4.39, 2.92, 40.25 ppm): 36 chemical-shift based assignments, quality = 0.753, support = 3.29, residual support = 54.5: O T HA ASP- 30 - HB2 ASP- 30 2.94 +/- 0.17 51.531% * 48.0013% (0.75 10.0 10.00 3.27 47.09) = 51.653% kept O T HA ASP- 70 - HB2 ASP- 70 2.97 +/- 0.08 48.233% * 48.0013% (0.75 10.0 10.00 3.31 62.42) = 48.346% kept T HA ASP- 70 - HB2 ASP- 63 9.78 +/- 1.32 0.048% * 0.4800% (0.75 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 30 - HB2 ASP- 63 11.47 +/- 0.97 0.016% * 0.4800% (0.75 1.0 10.00 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 63 13.26 +/- 1.74 0.011% * 0.3493% (0.55 1.0 10.00 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 70 13.05 +/- 1.84 0.011% * 0.3493% (0.55 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 70 - HB2 ASP- 30 14.07 +/- 0.96 0.005% * 0.4800% (0.75 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 30 - HB2 ASP- 70 13.96 +/- 0.81 0.005% * 0.4800% (0.75 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 63 9.73 +/- 1.53 0.061% * 0.0272% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 70 10.86 +/- 2.02 0.039% * 0.0272% (0.43 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 30 19.16 +/- 1.67 0.001% * 0.3493% (0.55 1.0 10.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 30 11.58 +/- 0.43 0.014% * 0.0181% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 70 12.29 +/- 0.66 0.010% * 0.0181% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 30 15.68 +/- 2.45 0.004% * 0.0272% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 30 14.51 +/- 0.65 0.004% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 58 - HB3 PHE 16 21.94 +/- 2.37 0.000% * 0.0890% (0.14 1.0 10.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 63 16.50 +/- 1.42 0.002% * 0.0181% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 30 - HB3 PHE 16 22.68 +/- 1.02 0.000% * 0.1222% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 63 18.27 +/- 1.66 0.001% * 0.0292% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 70 19.03 +/- 1.37 0.001% * 0.0292% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 63 18.20 +/- 1.34 0.001% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB3 PHE 16 20.22 +/- 4.33 0.002% * 0.0074% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 70 57.26 +/-11.74 0.000% * 0.0843% (0.13 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 70 - HB3 PHE 16 28.30 +/- 1.51 0.000% * 0.1222% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 70 49.74 +/-10.95 0.000% * 0.0417% (0.65 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 63 54.98 +/-10.93 0.000% * 0.0843% (0.13 1.0 10.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 30 23.61 +/- 0.95 0.000% * 0.0292% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 70 23.36 +/- 1.23 0.000% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 PHE 16 21.62 +/- 1.76 0.000% * 0.0069% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 PHE 16 19.78 +/- 1.50 0.001% * 0.0034% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB3 PHE 16 22.33 +/- 0.89 0.000% * 0.0046% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 63 47.90 +/- 9.12 0.000% * 0.0417% (0.65 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 30 52.38 +/- 9.86 0.000% * 0.0843% (0.13 1.0 10.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 30 45.04 +/- 9.19 0.000% * 0.0417% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 PHE 16 47.36 +/-15.13 0.000% * 0.0106% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB3 PHE 16 54.33 +/-15.86 0.000% * 0.0215% (0.03 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2407 (2.63, 2.92, 40.25 ppm): 32 chemical-shift based assignments, quality = 0.755, support = 4.21, residual support = 62.4: O T HB3 ASP- 70 - HB2 ASP- 70 1.75 +/- 0.00 99.804% * 96.6740% (0.75 10.0 10.00 4.21 62.42) = 100.000% kept T HB3 ASP- 70 - HB2 ASP- 63 8.31 +/- 1.54 0.016% * 0.9667% (0.75 1.0 10.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 30 5.42 +/- 0.56 0.140% * 0.0330% (0.26 1.0 1.00 0.02 39.91) = 0.000% T HB3 ASP- 70 - HB2 ASP- 30 12.27 +/- 1.11 0.001% * 0.9667% (0.75 1.0 10.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 63 7.29 +/- 1.18 0.028% * 0.0330% (0.26 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 30 9.29 +/- 0.40 0.005% * 0.0958% (0.75 1.0 1.00 0.02 17.71) = 0.000% HE3 LYS+ 32 - HB2 ASP- 63 10.86 +/- 1.30 0.002% * 0.0958% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 70 11.50 +/- 0.94 0.001% * 0.0330% (0.26 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 30 20.43 +/- 6.99 0.001% * 0.0298% (0.23 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 70 15.80 +/- 0.93 0.000% * 0.0958% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB3 PHE 16 26.77 +/-10.13 0.001% * 0.0246% (0.19 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 30 23.40 +/- 6.13 0.000% * 0.0965% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 30 16.81 +/- 0.60 0.000% * 0.0269% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 70 17.38 +/- 0.38 0.000% * 0.0269% (0.21 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 63 22.67 +/- 7.04 0.000% * 0.0298% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 63 26.02 +/- 5.90 0.000% * 0.0965% (0.75 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB3 PHE 16 19.20 +/- 1.08 0.000% * 0.0244% (0.19 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 70 - HB3 PHE 16 28.62 +/- 1.44 0.000% * 0.2462% (0.19 1.0 10.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB3 PHE 16 24.37 +/- 8.53 0.000% * 0.0076% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 70 28.21 +/- 6.38 0.000% * 0.0965% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB3 PHE 16 16.03 +/- 0.88 0.000% * 0.0068% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 63 20.17 +/- 1.40 0.000% * 0.0269% (0.21 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 70 24.94 +/- 6.98 0.000% * 0.0298% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB3 PHE 16 31.71 +/-11.94 0.000% * 0.0110% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 30 28.88 +/- 5.84 0.000% * 0.0433% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 70 49.13 +/-10.23 0.000% * 0.0269% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 70 33.64 +/- 6.64 0.000% * 0.0433% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB3 PHE 16 21.83 +/- 0.99 0.000% * 0.0084% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 63 47.20 +/- 9.33 0.000% * 0.0269% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 63 31.90 +/- 5.24 0.000% * 0.0433% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 30 44.95 +/- 8.66 0.000% * 0.0269% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB3 PHE 16 46.36 +/-13.87 0.000% * 0.0068% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 2408 (2.92, 4.39, 57.08 ppm): 11 chemical-shift based assignments, quality = 0.734, support = 3.31, residual support = 62.4: O T HB2 ASP- 70 - HA ASP- 70 2.97 +/- 0.08 99.394% * 96.1819% (0.73 10.0 10.00 3.31 62.42) = 99.998% kept T HB2 ASP- 63 - HA ASP- 70 9.78 +/- 1.32 0.101% * 0.9618% (0.73 1.0 10.00 0.02 0.02) = 0.001% T HE3 LYS+ 58 - HA ASP- 70 10.90 +/- 1.88 0.077% * 0.4468% (0.34 1.0 10.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 70 8.24 +/- 1.54 0.408% * 0.0762% (0.58 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA ASP- 70 14.07 +/- 0.96 0.010% * 0.9618% (0.73 1.0 10.00 0.02 0.02) = 0.000% T HB3 TYR 107 - HA ASP- 70 44.73 +/-10.37 0.002% * 0.2219% (0.17 1.0 10.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 70 28.30 +/- 1.51 0.000% * 0.9944% (0.76 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 70 19.30 +/- 2.35 0.002% * 0.0447% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 18.25 +/- 1.18 0.002% * 0.0410% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 16.80 +/- 1.00 0.003% * 0.0249% (0.19 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 19.02 +/- 1.36 0.002% * 0.0447% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2409 (2.63, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 3.31, residual support = 62.4: O T HB3 ASP- 70 - HA ASP- 70 2.74 +/- 0.15 99.989% * 99.6370% (0.76 10.0 10.00 3.31 62.42) = 100.000% kept QB ASN 29 - HA ASP- 70 13.77 +/- 0.90 0.007% * 0.0340% (0.26 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 70 17.72 +/- 0.82 0.002% * 0.0988% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 70 16.65 +/- 0.51 0.002% * 0.0277% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 70 29.53 +/- 6.35 0.000% * 0.0994% (0.76 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 70 26.33 +/- 6.67 0.000% * 0.0308% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HA ASP- 70 34.80 +/- 7.24 0.000% * 0.0447% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 70 50.09 +/-10.89 0.000% * 0.0277% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2410 (2.50, 4.39, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.748, support = 0.02, residual support = 0.02: HB3 ASP- 63 - HA ASP- 70 9.73 +/- 1.00 89.071% * 38.9193% (0.75 0.02 0.02) = 90.596% kept HB3 ASP- 30 - HA ASP- 70 14.64 +/- 0.92 8.746% * 37.8952% (0.73 0.02 0.02) = 8.662% kept QB MET 96 - HA ASP- 70 23.25 +/- 6.61 1.946% * 13.3942% (0.26 0.02 0.02) = 0.681% kept QB ASP- 15 - HA ASP- 70 26.93 +/- 1.08 0.236% * 9.7913% (0.19 0.02 0.02) = 0.060% Distance limit 3.33 A violated in 20 structures by 6.21 A, eliminated. Peak unassigned. Peak 2413 (8.45, 1.88, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 6.19, residual support = 57.1: O HN LYS+ 69 - HB2 LYS+ 69 2.39 +/- 0.25 99.935% * 99.1986% (0.31 10.0 6.19 57.07) = 100.000% kept HN ASP- 15 - HB VAL 39 9.64 +/- 2.05 0.056% * 0.2337% (0.74 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HB VAL 39 14.43 +/- 3.42 0.008% * 0.1638% (0.52 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HB VAL 39 20.28 +/- 0.82 0.000% * 0.2385% (0.76 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HB2 LYS+ 69 27.99 +/- 0.71 0.000% * 0.0972% (0.31 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HB2 LYS+ 69 28.34 +/- 2.31 0.000% * 0.0681% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.25, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.35, support = 5.96, residual support = 57.9: HN ASP- 70 - HB3 LYS+ 69 3.79 +/- 0.37 99.976% * 98.7680% (0.35 5.96 57.94) = 100.000% kept HN ASP- 52 - HB3 LYS+ 69 15.95 +/- 0.60 0.021% * 0.4103% (0.43 0.02 0.02) = 0.000% HN ASP- 90 - HB3 LYS+ 69 28.93 +/- 1.83 0.001% * 0.4103% (0.43 0.02 0.02) = 0.000% HN THR 111 - HB3 LYS+ 69 51.86 +/-12.01 0.001% * 0.3149% (0.33 0.02 0.02) = 0.000% HN ASP- 93 - HB3 LYS+ 69 27.94 +/- 5.07 0.001% * 0.0966% (0.10 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2415 (8.44, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.296, support = 6.08, residual support = 57.1: O HN LYS+ 69 - HB3 LYS+ 69 2.73 +/- 0.33 99.999% * 99.6956% (0.30 10.0 6.08 57.07) = 100.000% kept HN SER 95 - HB3 LYS+ 69 25.82 +/- 6.93 0.001% * 0.0750% (0.22 1.0 0.02 0.02) = 0.000% HN ALA 13 - HB3 LYS+ 69 24.72 +/- 0.79 0.000% * 0.0811% (0.24 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HB3 LYS+ 69 27.60 +/- 0.83 0.000% * 0.1178% (0.35 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LYS+ 69 28.50 +/- 2.15 0.000% * 0.0305% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2416 (8.44, 4.34, 59.66 ppm): 10 chemical-shift based assignments, quality = 0.486, support = 5.14, residual support = 44.0: O HN LYS+ 69 - HA LYS+ 69 2.87 +/- 0.02 37.826% * 80.3639% (0.62 10.0 5.98 57.07) = 71.685% kept O HN SER 95 - HA SER 95 2.62 +/- 0.30 62.169% * 19.3135% (0.15 10.0 3.03 10.87) = 28.315% kept HN ASP- 15 - HA SER 95 21.69 +/- 5.54 0.001% * 0.0446% (0.34 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HA SER 95 23.66 +/- 7.93 0.001% * 0.0393% (0.30 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 95 16.19 +/- 2.37 0.002% * 0.0143% (0.11 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA SER 95 18.95 +/- 2.91 0.001% * 0.0212% (0.16 1.0 0.02 0.02) = 0.000% HN SER 95 - HA LYS+ 69 25.05 +/- 6.75 0.000% * 0.0395% (0.30 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HA LYS+ 69 26.41 +/- 0.87 0.000% * 0.0912% (0.70 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA LYS+ 69 23.47 +/- 0.84 0.000% * 0.0432% (0.33 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA LYS+ 69 27.08 +/- 2.21 0.000% * 0.0292% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2417 (8.45, 1.56, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 6.08, residual support = 57.1: HN LYS+ 69 - QD LYS+ 69 3.95 +/- 0.38 99.997% * 99.4542% (0.30 6.08 57.07) = 100.000% kept HN ASP- 15 - QD LYS+ 69 26.29 +/- 0.77 0.001% * 0.3209% (0.29 0.02 0.02) = 0.000% HN GLU- 89 - QD LYS+ 69 26.30 +/- 2.18 0.001% * 0.2249% (0.20 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2418 (8.24, 1.56, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.133, support = 7.04, residual support = 57.9: HN ASP- 70 - QD LYS+ 69 3.33 +/- 0.87 99.957% * 97.9550% (0.13 7.04 57.94) = 100.000% kept HN ASP- 52 - QD LYS+ 69 14.52 +/- 1.12 0.037% * 0.6085% (0.29 0.02 0.02) = 0.000% HN THR 111 - QD LYS+ 69 47.04 +/-11.18 0.002% * 0.5991% (0.29 0.02 0.02) = 0.000% HN ASP- 93 - QD LYS+ 69 25.77 +/- 4.94 0.002% * 0.3022% (0.14 0.02 0.02) = 0.000% HN ASP- 90 - QD LYS+ 69 26.65 +/- 2.00 0.001% * 0.4264% (0.20 0.02 0.02) = 0.000% HN ARG+ 115 - QD LYS+ 69 57.08 +/-11.02 0.000% * 0.1087% (0.05 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.01 A, kept. Peak 2419 (8.24, 4.39, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.42, residual support = 62.4: O HN ASP- 70 - HA ASP- 70 2.82 +/- 0.02 99.993% * 99.2706% (0.34 10.0 5.42 62.42) = 100.000% kept HN ASP- 52 - HA ASP- 70 14.79 +/- 0.97 0.005% * 0.2170% (0.75 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 70 52.42 +/-12.17 0.001% * 0.2137% (0.73 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA ASP- 70 26.88 +/- 6.02 0.000% * 0.1078% (0.37 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 27.68 +/- 2.68 0.000% * 0.1521% (0.52 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 63.57 +/-12.17 0.000% * 0.0388% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2420 (8.07, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.235, support = 7.45, residual support = 72.9: O HN LEU 71 - HA ASP- 70 3.47 +/- 0.04 99.955% * 98.7254% (0.23 10.0 7.45 72.89) = 100.000% kept HN ASP- 30 - HA ASP- 70 13.69 +/- 0.75 0.028% * 0.3199% (0.76 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 70 17.00 +/- 1.73 0.010% * 0.2672% (0.64 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 70 18.40 +/- 0.68 0.005% * 0.2069% (0.49 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 70 26.78 +/- 3.81 0.001% * 0.2323% (0.55 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 70 41.19 +/- 9.11 0.001% * 0.0494% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 70 60.33 +/-12.45 0.000% * 0.1557% (0.37 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA ASP- 70 26.91 +/- 4.84 0.001% * 0.0433% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 2421 (8.08, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.397, support = 8.07, residual support = 72.9: HN LEU 71 - HB3 ASP- 70 3.78 +/- 0.25 99.806% * 98.3666% (0.40 8.07 72.89) = 99.999% kept HN ASP- 30 - HB3 ASP- 70 11.85 +/- 0.88 0.120% * 0.4280% (0.70 0.02 0.02) = 0.001% HN ASP- 54 - HB3 ASP- 70 18.87 +/- 1.75 0.008% * 0.4544% (0.74 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 70 14.32 +/- 1.57 0.051% * 0.0627% (0.10 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 70 17.33 +/- 0.93 0.012% * 0.1906% (0.31 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 70 26.14 +/- 4.28 0.001% * 0.2257% (0.37 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 70 40.23 +/- 8.67 0.001% * 0.1431% (0.23 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 70 59.34 +/-12.06 0.001% * 0.1289% (0.21 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2422 (8.27, 2.63, 40.25 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.04, residual support = 62.4: O HN ASP- 70 - HB3 ASP- 70 2.53 +/- 0.44 99.996% * 99.7420% (0.58 10.0 6.04 62.42) = 100.000% kept HN ASP- 55 - HB3 ASP- 70 19.73 +/- 1.67 0.001% * 0.0897% (0.52 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 70 16.44 +/- 1.01 0.003% * 0.0258% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB3 ASP- 70 27.11 +/- 3.09 0.000% * 0.0687% (0.40 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 70 33.55 +/- 7.34 0.000% * 0.0739% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2423 (8.69, 2.63, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.748, support = 3.02, residual support = 49.7: HN SER 67 - HB3 ASP- 70 3.32 +/- 0.59 99.994% * 99.3428% (0.75 3.02 49.74) = 100.000% kept HN ALA 81 - HB3 ASP- 70 18.97 +/- 0.93 0.004% * 0.5548% (0.63 0.02 0.02) = 0.000% HN VAL 84 - HB3 ASP- 70 22.13 +/- 1.17 0.002% * 0.1025% (0.12 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 2424 (8.69, 2.91, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.689, support = 7.78, residual support = 49.4: HN SER 67 - HB2 ASP- 70 2.97 +/- 0.65 95.641% * 84.5481% (0.69 7.83 49.74) = 99.277% kept HN SER 67 - HB2 ASP- 63 6.99 +/- 1.61 4.065% * 14.4738% (0.69 1.34 0.02) = 0.722% kept HN SER 67 - HB2 ASP- 30 9.19 +/- 0.87 0.224% * 0.2160% (0.69 0.02 0.02) = 0.001% HN ALA 81 - HB2 ASP- 30 14.87 +/- 1.09 0.012% * 0.2194% (0.70 0.02 0.02) = 0.000% HN ALA 81 - HB3 PHE 16 11.44 +/- 1.27 0.046% * 0.0523% (0.17 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 63 15.73 +/- 1.20 0.008% * 0.2194% (0.70 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 70 18.35 +/- 1.16 0.003% * 0.2194% (0.70 0.02 0.02) = 0.000% HN SER 67 - HB3 PHE 16 27.08 +/- 1.40 0.000% * 0.0515% (0.16 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2425 (8.08, 4.25, 55.78 ppm): 27 chemical-shift based assignments, quality = 0.195, support = 7.69, residual support = 226.3: O HN LEU 71 - HA LEU 71 2.89 +/- 0.02 49.289% * 74.7472% (0.23 10.0 7.40 221.05) = 75.262% kept O HN LEU 35 - HA LEU 35 2.88 +/- 0.02 50.145% * 24.1483% (0.08 10.0 8.54 242.30) = 24.737% kept HN ASP- 30 - HA MET 26 6.34 +/- 0.18 0.449% * 0.0629% (0.20 1.0 0.02 0.02) = 0.001% HN LEU 71 - HA MET 26 9.99 +/- 0.41 0.030% * 0.0662% (0.21 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HA LEU 35 10.44 +/- 0.24 0.022% * 0.0788% (0.25 1.0 0.02 0.59) = 0.000% HN ASP- 30 - HA LEU 71 11.58 +/- 0.95 0.014% * 0.0710% (0.22 1.0 0.02 0.02) = 0.000% HN THR 2 - HA MET 26 12.14 +/- 1.62 0.019% * 0.0241% (0.08 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA MET 26 10.67 +/- 0.65 0.021% * 0.0193% (0.06 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 71 14.93 +/- 1.71 0.004% * 0.0959% (0.30 1.0 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 35 16.61 +/- 0.70 0.001% * 0.0829% (0.26 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 15.66 +/- 0.73 0.002% * 0.0218% (0.07 1.0 0.02 0.02) = 0.000% HN THR 2 - HA LEU 71 17.18 +/- 1.46 0.001% * 0.0272% (0.09 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 18.38 +/- 2.04 0.001% * 0.0302% (0.09 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 22.51 +/- 1.07 0.000% * 0.1063% (0.33 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA MET 26 23.80 +/- 1.05 0.000% * 0.0849% (0.27 1.0 0.02 0.02) = 0.000% HN THR 2 - HA LEU 35 21.05 +/- 1.91 0.000% * 0.0302% (0.09 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 22.47 +/- 4.02 0.000% * 0.0272% (0.09 1.0 0.02 0.02) = 0.000% HN THR 106 - HA LEU 71 39.62 +/- 8.35 0.000% * 0.0515% (0.16 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA MET 26 25.10 +/- 2.44 0.000% * 0.0241% (0.08 1.0 0.02 0.02) = 0.000% HN THR 106 - HA LEU 35 33.92 +/- 7.39 0.000% * 0.0571% (0.18 1.0 0.02 0.02) = 0.000% HN THR 106 - HA MET 26 36.48 +/- 7.93 0.000% * 0.0456% (0.14 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 58.77 +/-12.27 0.000% * 0.0132% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA MET 26 55.96 +/-10.70 0.000% * 0.0117% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 53.32 +/-10.73 0.000% * 0.0147% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 71 71.82 +/-12.94 0.000% * 0.0194% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 35 66.39 +/-12.94 0.000% * 0.0215% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA MET 26 69.37 +/-12.06 0.000% * 0.0171% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2426 (8.08, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 7.4, residual support = 221.0: O HN LEU 71 - HB2 LEU 71 2.65 +/- 0.46 99.925% * 99.5643% (0.73 10.0 7.40 221.05) = 100.000% kept HN ASP- 30 - HB2 LEU 71 10.04 +/- 0.91 0.052% * 0.0946% (0.69 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 71 14.86 +/- 1.36 0.007% * 0.1277% (0.94 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 LEU 71 13.30 +/- 0.63 0.011% * 0.0290% (0.21 1.0 0.02 0.02) = 0.000% HN THR 2 - HB2 LEU 71 15.79 +/- 1.56 0.003% * 0.0362% (0.27 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 LEU 71 21.78 +/- 3.61 0.002% * 0.0362% (0.27 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 71 38.75 +/- 8.35 0.000% * 0.0685% (0.50 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 71 58.21 +/-11.87 0.000% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 71 71.34 +/-12.75 0.000% * 0.0258% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.08, 1.75, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 7.84, residual support = 221.0: O HN LEU 71 - HB3 LEU 71 3.21 +/- 0.62 99.743% * 99.5643% (0.73 10.0 7.84 221.05) = 100.000% kept HN ASP- 30 - HB3 LEU 71 10.10 +/- 1.04 0.195% * 0.0946% (0.69 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 LEU 71 14.69 +/- 1.51 0.023% * 0.1277% (0.94 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 LEU 71 13.46 +/- 0.73 0.028% * 0.0290% (0.21 1.0 0.02 0.02) = 0.000% HN THR 2 - HB3 LEU 71 16.65 +/- 1.42 0.008% * 0.0362% (0.27 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 71 38.68 +/- 8.13 0.001% * 0.0685% (0.50 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 LEU 71 21.32 +/- 3.31 0.002% * 0.0362% (0.27 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 71 57.91 +/-11.92 0.000% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 71 70.96 +/-12.83 0.000% * 0.0258% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.67, 1.94, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.769, support = 7.48, residual support = 59.7: HN GLY 72 - HB2 LEU 71 3.40 +/- 0.37 26.536% * 94.8837% (0.86 8.19 67.46) = 87.543% kept HN VAL 73 - HB2 LEU 71 2.84 +/- 0.30 73.448% * 4.8779% (0.15 2.45 5.10) = 12.457% kept HN LYS+ 33 - HB2 LEU 71 12.00 +/- 0.92 0.017% * 0.2384% (0.88 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.67, 4.25, 55.78 ppm): 9 chemical-shift based assignments, quality = 0.273, support = 7.54, residual support = 67.1: O HN GLY 72 - HA LEU 71 3.45 +/- 0.14 78.903% * 96.9797% (0.27 10.0 7.57 67.46) = 99.376% kept HN VAL 73 - HA LEU 71 4.38 +/- 0.16 19.172% * 2.4947% (0.05 1.0 2.99 5.10) = 0.621% kept HN LYS+ 33 - HA LEU 35 6.70 +/- 0.16 1.524% * 0.1107% (0.31 1.0 0.02 13.86) = 0.002% HN LYS+ 33 - HA MET 26 9.16 +/- 0.45 0.244% * 0.0884% (0.25 1.0 0.02 0.02) = 0.000% HN GLY 72 - HA MET 26 11.77 +/- 0.61 0.055% * 0.0859% (0.24 1.0 0.02 0.02) = 0.000% HN LYS+ 33 - HA LEU 71 13.96 +/- 1.01 0.021% * 0.0998% (0.28 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA MET 26 11.45 +/- 0.56 0.064% * 0.0148% (0.04 1.0 0.02 0.02) = 0.000% HN GLY 72 - HA LEU 35 17.36 +/- 0.90 0.005% * 0.1075% (0.30 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA LEU 35 15.40 +/- 0.91 0.011% * 0.0185% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.41, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.227, support = 7.1, residual support = 167.2: O HN MET 26 - HA MET 26 2.69 +/- 0.04 99.258% * 99.3167% (0.23 10.0 7.10 167.24) = 100.000% kept HN LYS+ 66 - HA LEU 71 6.42 +/- 0.51 0.611% * 0.0335% (0.08 1.0 0.02 50.98) = 0.000% HN MET 26 - HA LEU 71 10.81 +/- 0.35 0.024% * 0.1121% (0.26 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA MET 26 8.83 +/- 0.40 0.083% * 0.0296% (0.07 1.0 0.02 0.02) = 0.000% HN MET 26 - HA LEU 35 12.90 +/- 0.75 0.009% * 0.1244% (0.28 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA LEU 71 13.60 +/- 1.95 0.009% * 0.0504% (0.11 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA LEU 35 15.26 +/- 1.11 0.003% * 0.0559% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA LEU 35 15.80 +/- 0.78 0.003% * 0.0371% (0.08 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 20.04 +/- 1.48 0.001% * 0.0446% (0.10 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 71 69.03 +/-13.44 0.000% * 0.0654% (0.15 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 35 63.45 +/-14.25 0.000% * 0.0725% (0.17 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 66.62 +/-13.02 0.000% * 0.0579% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2431 (7.38, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.953, support = 5.41, residual support = 51.0: HN LYS+ 66 - HG LEU 71 4.11 +/- 0.52 99.975% * 99.8392% (0.95 5.41 50.98) = 100.000% kept HD22 ASN 12 - HG LEU 71 19.90 +/- 2.53 0.019% * 0.0757% (0.20 0.02 0.02) = 0.000% QE PHE 16 - HG LEU 71 21.98 +/- 1.05 0.006% * 0.0851% (0.22 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.06 A, kept. Peak 2432 (7.67, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.851, support = 8.16, residual support = 64.5: HN GLY 72 - HG LEU 71 4.97 +/- 0.37 56.672% * 93.6377% (0.89 8.41 67.46) = 95.274% kept HN VAL 73 - HG LEU 71 5.21 +/- 0.20 42.904% * 6.1330% (0.15 3.20 5.10) = 4.724% kept HN LYS+ 33 - HG LEU 71 11.39 +/- 0.66 0.425% * 0.2293% (0.91 0.02 0.02) = 0.002% Distance limit 4.80 A violated in 0 structures by 0.01 A, kept. Peak 2433 (8.08, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.755, support = 8.0, residual support = 221.0: HN LEU 71 - HG LEU 71 3.09 +/- 0.47 99.700% * 98.9180% (0.75 8.00 221.05) = 99.999% kept HN ASP- 30 - HG LEU 71 8.72 +/- 0.46 0.253% * 0.2349% (0.72 0.02 0.02) = 0.001% HN ASP- 54 - HG LEU 71 17.04 +/- 1.41 0.007% * 0.3171% (0.97 0.02 0.02) = 0.000% HN LEU 35 - HG LEU 71 13.35 +/- 0.80 0.029% * 0.0720% (0.22 0.02 0.02) = 0.000% HN THR 2 - HG LEU 71 16.15 +/- 1.40 0.007% * 0.0900% (0.27 0.02 0.02) = 0.000% HN PHE 91 - HG LEU 71 21.74 +/- 3.68 0.002% * 0.0900% (0.27 0.02 0.02) = 0.000% HN THR 106 - HG LEU 71 38.31 +/- 7.81 0.001% * 0.1702% (0.52 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 71 57.65 +/-11.55 0.000% * 0.0438% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HG LEU 71 70.71 +/-12.54 0.000% * 0.0640% (0.20 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2434 (8.30, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 0.75, residual support = 2.73: HN LEU 28 - HG LEU 71 5.23 +/- 0.67 99.632% * 83.1019% (0.37 0.75 2.73) = 99.990% kept HN ASP- 55 - HG LEU 71 17.60 +/- 1.38 0.111% * 3.1065% (0.52 0.02 0.02) = 0.004% HN GLN 56 - HG LEU 71 16.38 +/- 1.33 0.177% * 1.4723% (0.25 0.02 0.02) = 0.003% HN VAL 39 - HG LEU 71 18.76 +/- 0.94 0.068% * 2.6472% (0.44 0.02 0.02) = 0.002% HN MET 102 - HG LEU 71 29.03 +/- 6.12 0.007% * 5.8523% (0.98 0.02 0.02) = 0.001% HN SER 103 - HG LEU 71 31.20 +/- 6.39 0.005% * 3.8197% (0.64 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 12 structures by 1.22 A, kept. Peak 2435 (8.48, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.433, support = 5.4, residual support = 35.9: HN LEU 68 - HG LEU 71 4.75 +/- 0.28 54.514% * 66.2494% (0.48 5.57 41.96) = 76.884% kept HN LYS+ 69 - HG LEU 71 5.23 +/- 0.42 32.933% * 32.8727% (0.27 4.84 15.62) = 23.047% kept HN GLU- 60 - HG LEU 71 8.45 +/- 2.67 12.530% * 0.2570% (0.52 0.02 0.02) = 0.069% HN GLU- 89 - HG LEU 71 22.30 +/- 2.64 0.007% * 0.3733% (0.75 0.02 0.02) = 0.000% HN ASN 12 - HG LEU 71 19.79 +/- 1.39 0.013% * 0.1508% (0.30 0.02 0.02) = 0.000% HN ASP- 15 - HG LEU 71 24.40 +/- 1.15 0.003% * 0.0967% (0.20 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.05 A, kept. Peak 2436 (4.66, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.985, support = 4.01, residual support = 20.9: HA SER 67 - QD2 LEU 71 5.21 +/- 0.40 23.987% * 86.8387% (0.99 5.27 28.78) = 72.164% kept HA LEU 61 - QD2 LEU 71 4.38 +/- 1.64 64.972% * 12.3539% (0.99 0.75 0.38) = 27.808% kept HA SER 27 - QD2 LEU 71 6.12 +/- 0.83 10.252% * 0.0577% (0.17 0.02 0.02) = 0.020% HA ARG+ 47 - QD2 LEU 71 9.25 +/- 1.14 0.733% * 0.3041% (0.91 0.02 0.02) = 0.008% HA PRO 17 - QD2 LEU 71 15.87 +/- 1.35 0.030% * 0.1865% (0.56 0.02 0.02) = 0.000% HA MET 18 - QD2 LEU 71 16.87 +/- 1.09 0.019% * 0.1236% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 71 20.22 +/- 1.80 0.007% * 0.1354% (0.41 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 1 structures by 0.20 A, kept. Peak 2437 (7.27, 1.06, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 2.06, residual support = 7.43: HN ASP- 63 - QD2 LEU 71 4.33 +/- 0.76 98.834% * 97.3538% (0.98 2.06 7.43) = 99.992% kept QE PHE 91 - QD2 LEU 71 13.93 +/- 4.11 0.492% * 0.9155% (0.95 0.02 0.02) = 0.005% HE1 HIS 80 - QD2 LEU 71 13.83 +/- 2.06 0.264% * 0.5371% (0.56 0.02 0.02) = 0.001% HN MET 46 - QD2 LEU 71 11.56 +/- 1.05 0.374% * 0.2638% (0.27 0.02 0.02) = 0.001% QD PHE 16 - QD2 LEU 71 17.70 +/- 1.16 0.036% * 0.9299% (0.97 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 4 structures by 0.49 A, kept. Peak 2438 (7.38, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 6.29, residual support = 51.0: HN LYS+ 66 - QD2 LEU 71 3.37 +/- 0.61 99.965% * 99.8616% (0.95 6.29 50.98) = 100.000% kept HD22 ASN 12 - QD2 LEU 71 15.87 +/- 2.10 0.028% * 0.0651% (0.20 0.02 0.02) = 0.000% QE PHE 16 - QD2 LEU 71 18.42 +/- 1.08 0.007% * 0.0733% (0.22 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 2439 (7.67, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.846, support = 8.45, residual support = 64.2: HN GLY 72 - QD2 LEU 71 4.83 +/- 0.38 53.293% * 93.8367% (0.88 8.73 67.46) = 94.846% kept HN VAL 73 - QD2 LEU 71 4.95 +/- 0.15 45.699% * 5.9421% (0.15 3.21 5.10) = 5.150% kept HN LYS+ 33 - QD2 LEU 71 9.66 +/- 0.83 1.008% * 0.2212% (0.91 0.02 0.02) = 0.004% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2440 (8.09, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.932, support = 8.28, residual support = 221.0: HN LEU 71 - QD2 LEU 71 3.78 +/- 0.51 97.391% * 99.2141% (0.93 8.28 221.05) = 99.997% kept HN ASP- 30 - QD2 LEU 71 7.64 +/- 0.88 2.314% * 0.1233% (0.48 0.02 0.02) = 0.003% HN ASP- 54 - QD2 LEU 71 13.69 +/- 1.40 0.073% * 0.2116% (0.82 0.02 0.02) = 0.000% HN GLU- 8 - QD2 LEU 71 11.31 +/- 0.75 0.189% * 0.0391% (0.15 0.02 0.02) = 0.000% HN THR 2 - QD2 LEU 71 15.15 +/- 1.22 0.032% * 0.1233% (0.48 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 71 31.87 +/- 6.19 0.001% * 0.1936% (0.75 0.02 0.02) = 0.000% HN LYS+ 119 - QD2 LEU 71 58.68 +/-10.55 0.000% * 0.0951% (0.37 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.11 A, kept. Peak 2441 (8.82, 1.06, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 2.59, residual support = 2.59: HN THR 62 - QD2 LEU 71 5.22 +/- 0.93 98.055% * 99.5154% (0.88 2.59 2.59) = 99.990% kept HN ARG+ 78 - QD2 LEU 71 10.83 +/- 0.82 1.945% * 0.4846% (0.56 0.02 0.02) = 0.010% Distance limit 4.37 A violated in 10 structures by 0.94 A, kept. Peak 2442 (4.66, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 4.89, residual support = 24.1: HA SER 67 - HG LEU 71 4.34 +/- 0.40 77.807% * 41.8709% (0.91 1.00 5.69 28.78) = 83.607% kept T HA LEU 61 - HG LEU 71 6.91 +/- 1.54 11.052% * 55.1459% (0.91 10.00 0.75 0.38) = 15.641% kept HA SER 27 - HG LEU 71 6.23 +/- 0.71 10.921% * 2.6810% (0.34 1.00 0.99 0.02) = 0.751% kept HA ARG+ 47 - HG LEU 71 12.38 +/- 1.24 0.193% * 0.1157% (0.72 1.00 0.02 0.02) = 0.001% HA MET 18 - HG LEU 71 19.84 +/- 1.05 0.010% * 0.0966% (0.60 1.00 0.02 0.02) = 0.000% HA PRO 17 - HG LEU 71 19.08 +/- 1.32 0.014% * 0.0543% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HG LEU 71 24.71 +/- 1.75 0.003% * 0.0355% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 1 structures by 0.05 A, kept. Peak 2443 (8.09, 1.76, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 7.84, residual support = 221.0: HN LEU 71 - QD1 LEU 71 3.17 +/- 0.74 95.749% * 99.1708% (0.95 7.85 221.05) = 99.994% kept HN ASP- 30 - QD1 LEU 71 6.65 +/- 1.43 3.986% * 0.1301% (0.49 0.02 0.02) = 0.005% HN GLU- 8 - QD1 LEU 71 10.32 +/- 1.15 0.215% * 0.0412% (0.15 0.02 0.02) = 0.000% HN ASP- 54 - QD1 LEU 71 14.13 +/- 1.25 0.024% * 0.2232% (0.84 0.02 0.02) = 0.000% HN THR 2 - QD1 LEU 71 13.46 +/- 1.08 0.026% * 0.1301% (0.49 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 71 31.66 +/- 6.28 0.000% * 0.2042% (0.76 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 71 58.75 +/-10.09 0.000% * 0.1003% (0.38 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.06 A, kept. Peak 2444 (3.86, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.541, support = 5.91, residual support = 42.0: HA LEU 68 - HB2 LEU 71 2.42 +/- 0.55 99.454% * 96.3937% (0.54 5.91 41.96) = 99.998% kept HB3 SER 67 - HB2 LEU 71 6.65 +/- 0.99 0.466% * 0.3958% (0.66 0.02 28.78) = 0.002% QB SER 95 - HB2 LEU 71 18.38 +/- 7.34 0.017% * 0.5561% (0.92 0.02 0.02) = 0.000% HA1 GLY 64 - HB2 LEU 71 9.64 +/- 1.21 0.056% * 0.1602% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 71 19.85 +/- 0.90 0.001% * 0.5319% (0.88 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 71 18.75 +/- 0.98 0.001% * 0.3262% (0.54 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 LEU 71 14.58 +/- 0.99 0.004% * 0.0780% (0.13 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 71 19.97 +/- 1.94 0.001% * 0.3032% (0.50 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 71 21.29 +/- 1.02 0.000% * 0.5561% (0.92 0.02 0.02) = 0.000% QB SER 103 - HB2 LEU 71 29.16 +/- 5.97 0.000% * 0.2583% (0.43 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LEU 71 44.22 +/- 9.82 0.000% * 0.4404% (0.73 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2445 (3.87, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 41.9: HA LEU 68 - HB3 LEU 71 3.27 +/- 0.86 98.232% * 63.7401% (0.92 1.00 3.86 41.96) = 99.291% kept HB3 SER 67 - HB3 LEU 71 7.25 +/- 0.96 1.627% * 27.4197% (0.95 1.00 1.61 28.78) = 0.707% kept QB SER 95 - HB3 LEU 71 18.24 +/- 7.39 0.088% * 0.2965% (0.83 1.00 0.02 0.02) = 0.000% T HB3 SER 45 - HB3 LEU 71 18.34 +/- 1.06 0.007% * 3.2984% (0.92 10.00 0.02 0.02) = 0.000% T HB THR 41 - HB3 LEU 71 21.24 +/- 1.22 0.003% * 2.9647% (0.83 10.00 0.02 0.02) = 0.000% T HA VAL 38 - HB3 LEU 71 19.95 +/- 0.71 0.004% * 1.4051% (0.39 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 LEU 71 14.58 +/- 1.17 0.028% * 0.1664% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 71 19.96 +/- 0.77 0.004% * 0.3155% (0.88 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 71 44.08 +/- 9.68 0.002% * 0.3410% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 71 20.03 +/- 1.86 0.005% * 0.0527% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.01 A, kept. Peak 2446 (3.87, 0.83, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.954, support = 7.51, residual support = 41.4: T HA LEU 68 - HG LEU 71 3.75 +/- 0.34 87.037% * 76.0472% (0.95 10.00 7.59 41.96) = 95.913% kept HB3 SER 67 - HG LEU 71 5.55 +/- 0.74 12.684% * 22.2359% (0.99 1.00 5.66 28.78) = 4.087% kept QB SER 95 - HG LEU 71 17.83 +/- 8.15 0.217% * 0.0684% (0.86 1.00 0.02 0.02) = 0.000% T HA VAL 39 - HG LEU 71 20.47 +/- 1.12 0.004% * 0.7274% (0.91 10.00 0.02 0.02) = 0.000% T HB THR 41 - HG LEU 71 21.47 +/- 0.93 0.003% * 0.6835% (0.86 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG LEU 71 14.03 +/- 0.75 0.038% * 0.0384% (0.48 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HG LEU 71 18.28 +/- 1.15 0.008% * 0.0760% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 38 - HG LEU 71 20.20 +/- 0.95 0.004% * 0.0324% (0.41 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HG LEU 71 43.78 +/- 9.18 0.001% * 0.0786% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 71 21.67 +/- 1.86 0.003% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.15 A, kept. Peak 2447 (3.87, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.956, support = 5.4, residual support = 39.8: HA LEU 68 - QD2 LEU 71 4.48 +/- 0.29 80.438% * 49.1088% (0.95 5.42 41.96) = 83.917% kept HB3 SER 67 - QD2 LEU 71 6.20 +/- 0.68 15.181% * 49.8263% (0.98 5.32 28.78) = 16.068% kept QB SER 95 - QD2 LEU 71 14.34 +/- 6.97 3.912% * 0.1628% (0.85 0.02 0.02) = 0.014% HA LYS+ 33 - QD2 LEU 71 11.76 +/- 0.94 0.267% * 0.0914% (0.48 0.02 0.02) = 0.001% HB3 SER 45 - QD2 LEU 71 14.36 +/- 1.10 0.086% * 0.1812% (0.95 0.02 0.02) = 0.000% HA VAL 39 - QD2 LEU 71 17.07 +/- 0.82 0.029% * 0.1733% (0.91 0.02 0.02) = 0.000% HB THR 41 - QD2 LEU 71 17.65 +/- 1.05 0.023% * 0.1628% (0.85 0.02 0.02) = 0.000% HA VAL 38 - QD2 LEU 71 17.21 +/- 0.67 0.026% * 0.0772% (0.41 0.02 0.02) = 0.000% HA1 GLY 108 - QD2 LEU 71 36.42 +/- 7.50 0.010% * 0.1873% (0.98 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 71 17.93 +/- 1.75 0.028% * 0.0290% (0.15 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.01 A, kept. Peak 2448 (2.93, 1.06, 23.75 ppm): 13 chemical-shift based assignments, quality = 0.823, support = 3.95, residual support = 38.0: HB2 ASP- 63 - QD2 LEU 71 3.45 +/- 1.53 74.153% * 27.1800% (0.82 2.25 7.43) = 53.349% kept HB2 ASP- 70 - QD2 LEU 71 4.37 +/- 0.83 24.722% * 71.2844% (0.82 5.90 72.89) = 46.647% kept HE3 LYS+ 58 - QD2 LEU 71 8.94 +/- 1.50 0.358% * 0.1871% (0.64 0.02 0.02) = 0.002% HB2 ASP- 30 - QD2 LEU 71 8.83 +/- 0.93 0.202% * 0.2416% (0.82 0.02 0.02) = 0.001% HG2 MET 26 - QD2 LEU 71 9.02 +/- 0.95 0.266% * 0.0644% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 74 - QD2 LEU 71 10.06 +/- 1.08 0.085% * 0.1638% (0.56 0.02 0.02) = 0.000% HE2 LYS+ 33 - QD2 LEU 71 11.35 +/- 1.18 0.054% * 0.1871% (0.64 0.02 0.02) = 0.000% HB2 PHE 51 - QD2 LEU 71 11.98 +/- 1.14 0.054% * 0.1189% (0.41 0.02 0.02) = 0.000% HE3 LYS+ 33 - QD2 LEU 71 10.50 +/- 1.18 0.083% * 0.0721% (0.25 0.02 0.02) = 0.000% HB2 ASP- 54 - QD2 LEU 71 15.71 +/- 1.89 0.010% * 0.0804% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - QD2 LEU 71 20.40 +/- 1.56 0.002% * 0.2670% (0.91 0.02 0.02) = 0.000% HB2 ASP- 55 - QD2 LEU 71 16.10 +/- 1.67 0.009% * 0.0446% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - QD2 LEU 71 35.03 +/- 7.12 0.001% * 0.1086% (0.37 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.10 A, kept. Peak 2449 (2.50, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 2.07, residual support = 7.43: HB3 ASP- 63 - QD2 LEU 71 3.51 +/- 0.94 99.017% * 98.0080% (0.85 2.07 7.43) = 99.992% kept HB3 ASP- 30 - QD2 LEU 71 9.28 +/- 1.03 0.809% * 0.8727% (0.79 0.02 0.02) = 0.007% HB3 ASP- 54 - QD2 LEU 71 15.41 +/- 1.87 0.064% * 0.2717% (0.25 0.02 0.02) = 0.000% QB MET 96 - QD2 LEU 71 15.53 +/- 5.59 0.086% * 0.1909% (0.17 0.02 0.02) = 0.000% QB ASP- 15 - QD2 LEU 71 19.00 +/- 1.25 0.013% * 0.4886% (0.44 0.02 0.02) = 0.000% HB3 ASP- 90 - QD2 LEU 71 18.40 +/- 3.07 0.012% * 0.1682% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 2 structures by 0.32 A, kept. Peak 2450 (1.58, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.518, support = 6.03, residual support = 51.0: QD LYS+ 66 - QD2 LEU 71 2.69 +/- 0.76 96.587% * 95.9977% (0.52 6.03 50.98) = 99.982% kept QD LYS+ 58 - QD2 LEU 71 7.38 +/- 1.74 1.880% * 0.6056% (0.99 0.02 0.02) = 0.012% QD LYS+ 69 - QD2 LEU 71 7.17 +/- 0.61 0.581% * 0.2715% (0.44 0.02 15.62) = 0.002% HB3 LYS+ 58 - QD2 LEU 71 8.35 +/- 1.31 0.526% * 0.2706% (0.44 0.02 0.02) = 0.002% HG2 ARG+ 47 - QD2 LEU 71 9.51 +/- 0.97 0.141% * 0.6042% (0.98 0.02 0.02) = 0.001% HB2 LEU 57 - QD2 LEU 71 10.15 +/- 1.66 0.119% * 0.5728% (0.93 0.02 0.02) = 0.001% HB3 GLN 49 - QD2 LEU 71 9.80 +/- 1.12 0.144% * 0.3428% (0.56 0.02 0.02) = 0.001% HG3 LYS+ 34 - QD2 LEU 71 12.91 +/- 0.93 0.019% * 0.5728% (0.93 0.02 0.02) = 0.000% HB3 LEU 37 - QD2 LEU 71 17.52 +/- 0.91 0.003% * 0.1684% (0.27 0.02 0.02) = 0.000% QB ARG+ 115 - QD2 LEU 71 45.68 +/- 8.78 0.000% * 0.5936% (0.97 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.17 A, kept. Peak 2451 (1.39, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.493, support = 1.01, residual support = 2.55: HG LEU 28 - QD2 LEU 71 3.77 +/- 1.04 70.167% * 40.6230% (0.56 0.75 2.73) = 65.306% kept QB ALA 65 - QD2 LEU 71 4.87 +/- 1.13 28.277% * 53.4822% (0.37 1.49 2.22) = 34.649% kept HB3 LYS+ 58 - QD2 LEU 71 8.35 +/- 1.31 0.858% * 1.6290% (0.84 0.02 0.02) = 0.032% HB2 ARG+ 74 - QD2 LEU 71 9.75 +/- 0.82 0.232% * 1.6597% (0.85 0.02 0.02) = 0.009% QG2 THR 10 - QD2 LEU 71 11.06 +/- 1.57 0.240% * 0.3955% (0.20 0.02 0.02) = 0.002% HB3 LEU 7 - QD2 LEU 71 9.68 +/- 0.63 0.226% * 0.3351% (0.17 0.02 0.02) = 0.002% QG LYS+ 119 - QD2 LEU 71 53.72 +/- 9.70 0.000% * 1.8755% (0.97 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.09 A, kept. Peak 2452 (1.29, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.819, support = 0.0199, residual support = 0.0199: HG12 ILE 48 - QD2 LEU 71 6.45 +/- 1.19 45.796% * 13.8136% (0.91 0.02 0.02) = 55.129% kept HB3 LEU 31 - QD2 LEU 71 7.34 +/- 0.77 20.352% * 13.4203% (0.88 0.02 0.02) = 23.802% kept HG13 ILE 79 - QD2 LEU 71 7.80 +/- 0.96 15.104% * 8.4720% (0.56 0.02 0.02) = 11.151% kept HB3 LYS+ 58 - QD2 LEU 71 8.35 +/- 1.31 13.827% * 4.9994% (0.33 0.02 0.02) = 6.024% kept QG2 THR 10 - QD2 LEU 71 11.06 +/- 1.57 2.833% * 6.2436% (0.41 0.02 0.02) = 1.541% kept QG LYS+ 92 - QD2 LEU 71 16.25 +/- 4.06 0.833% * 14.1555% (0.93 0.02 0.02) = 1.027% kept QG LYS+ 21 - QD2 LEU 71 12.83 +/- 0.68 0.740% * 14.6678% (0.97 0.02 0.02) = 0.945% kept HB3 LYS+ 21 - QD2 LEU 71 14.82 +/- 0.46 0.312% * 8.4720% (0.56 0.02 0.02) = 0.230% QG LYS+ 99 - QD2 LEU 71 18.55 +/- 4.71 0.198% * 8.4720% (0.56 0.02 0.02) = 0.146% QB ALA 116 - QD2 LEU 71 44.51 +/- 8.34 0.006% * 7.2838% (0.48 0.02 0.02) = 0.004% Distance limit 3.49 A violated in 18 structures by 2.02 A, eliminated. Peak unassigned. Peak 2453 (0.51, 1.06, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.966, support = 0.75, residual support = 2.73: QD1 LEU 28 - QD2 LEU 71 2.87 +/- 1.29 100.000% *100.0000% (0.97 0.75 2.73) = 100.000% kept Distance limit 3.54 A violated in 2 structures by 0.32 A, kept. Peak 2454 (1.33, 0.83, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.754, support = 0.749, residual support = 2.73: HB3 LEU 28 - HG LEU 71 4.18 +/- 1.02 96.287% * 81.2988% (0.75 0.75 2.73) = 99.920% kept HG3 LYS+ 58 - HG LEU 71 11.36 +/- 1.31 1.231% * 2.4607% (0.86 0.02 0.02) = 0.039% HB3 LYS+ 58 - HG LEU 71 10.72 +/- 1.44 0.922% * 1.5721% (0.55 0.02 0.02) = 0.018% HB3 LEU 7 - HG LEU 71 11.10 +/- 0.81 0.755% * 0.6316% (0.22 0.02 0.02) = 0.006% HB3 LEU 35 - HG LEU 71 13.59 +/- 1.07 0.160% * 2.8305% (0.99 0.02 0.02) = 0.006% HB2 LYS+ 20 - HG LEU 71 14.89 +/- 1.09 0.124% * 2.1680% (0.75 0.02 0.02) = 0.003% QG2 THR 10 - HG LEU 71 13.74 +/- 1.70 0.214% * 0.8964% (0.31 0.02 0.02) = 0.002% HG3 ARG+ 47 - HG LEU 71 13.61 +/- 1.37 0.160% * 1.1662% (0.41 0.02 0.02) = 0.002% HG2 LYS+ 20 - HG LEU 71 16.52 +/- 0.99 0.064% * 2.2715% (0.79 0.02 0.02) = 0.002% HB3 LYS+ 21 - HG LEU 71 16.31 +/- 0.61 0.070% * 0.7074% (0.25 0.02 0.02) = 0.001% QG LYS+ 109 - HG LEU 71 40.52 +/- 9.81 0.015% * 1.1662% (0.41 0.02 0.02) = 0.000% QG LYS+ 120 - HG LEU 71 67.63 +/-11.62 0.000% * 2.8305% (0.99 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 9 structures by 1.02 A, kept. Peak 2455 (0.86, 4.13, 45.10 ppm): 13 chemical-shift based assignments, quality = 0.503, support = 1.49, residual support = 8.03: QD1 LEU 50 - HA1 GLY 72 3.95 +/- 0.41 92.532% * 39.8543% (0.52 1.00 1.42 6.09) = 96.209% kept HG LEU 71 - HA1 GLY 72 6.98 +/- 0.29 3.610% * 34.2357% (0.17 1.00 3.80 67.46) = 3.224% kept QD1 LEU 7 - HA1 GLY 72 7.99 +/- 0.53 1.569% * 13.0282% (0.38 1.00 0.62 0.02) = 0.533% kept QD1 LEU 68 - HA1 GLY 72 8.24 +/- 0.35 1.360% * 0.6425% (0.59 1.00 0.02 12.45) = 0.023% QG2 ILE 79 - HA1 GLY 72 9.15 +/- 0.60 0.702% * 0.2665% (0.24 1.00 0.02 0.26) = 0.005% T QG2 VAL 84 - HA1 GLY 72 16.37 +/- 1.29 0.022% * 2.9065% (0.27 10.00 0.02 0.02) = 0.002% T QD2 LEU 37 - HA1 GLY 72 19.66 +/- 1.10 0.007% * 6.4828% (0.59 10.00 0.02 0.02) = 0.001% QD1 ILE 9 - HA1 GLY 72 12.93 +/- 1.04 0.082% * 0.5415% (0.50 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HA1 GLY 72 14.55 +/- 1.88 0.061% * 0.4708% (0.43 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA1 GLY 72 15.49 +/- 1.33 0.030% * 0.4861% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA1 GLY 72 17.95 +/- 1.41 0.014% * 0.4954% (0.45 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA1 GLY 72 18.79 +/- 0.94 0.009% * 0.4453% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA1 GLY 72 50.79 +/-11.11 0.001% * 0.1443% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.02 A, kept. Peak 2456 (0.86, 3.47, 45.10 ppm): 13 chemical-shift based assignments, quality = 0.588, support = 1.41, residual support = 6.0: QD1 LEU 50 - HA2 GLY 72 4.29 +/- 0.79 91.588% * 68.2822% (0.59 1.42 6.09) = 98.548% kept QD1 LEU 7 - HA2 GLY 72 7.89 +/- 0.43 3.384% * 26.1941% (0.52 0.62 0.02) = 1.397% kept QD1 LEU 68 - HA2 GLY 72 8.02 +/- 0.45 3.608% * 0.8432% (0.52 0.02 12.45) = 0.048% QG2 ILE 79 - HA2 GLY 72 9.33 +/- 0.88 1.005% * 0.2164% (0.13 0.02 0.26) = 0.003% QD1 ILE 9 - HA2 GLY 72 12.94 +/- 1.06 0.178% * 0.5896% (0.36 0.02 0.02) = 0.002% QG2 ILE 9 - HA2 GLY 72 14.65 +/- 2.04 0.080% * 0.4732% (0.29 0.02 0.02) = 0.001% QG2 THR 10 - HA2 GLY 72 15.72 +/- 1.57 0.046% * 0.7445% (0.46 0.02 0.02) = 0.001% QD2 LEU 37 - HA2 GLY 72 19.63 +/- 1.15 0.015% * 0.8973% (0.55 0.02 0.02) = 0.000% QG1 VAL 84 - HA2 GLY 72 18.32 +/- 1.52 0.021% * 0.5114% (0.31 0.02 0.02) = 0.000% QG2 VAL 84 - HA2 GLY 72 16.75 +/- 1.44 0.033% * 0.2424% (0.15 0.02 0.02) = 0.000% QG2 VAL 39 - HA2 GLY 72 18.99 +/- 1.05 0.016% * 0.4358% (0.27 0.02 0.02) = 0.000% QG2 VAL 38 - HA2 GLY 72 17.48 +/- 1.05 0.026% * 0.1702% (0.10 0.02 0.02) = 0.000% QG1 VAL 114 - HA2 GLY 72 50.83 +/-11.17 0.000% * 0.3996% (0.24 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.17 A, kept. Peak 2457 (1.26, 3.11, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.888, support = 2.15, residual support = 7.61: T HG LEU 50 - HA VAL 73 3.90 +/- 0.73 59.378% * 92.1707% (0.90 10.00 2.10 7.75) = 96.633% kept HG13 ILE 79 - HA VAL 73 4.47 +/- 0.58 27.123% * 7.0181% (0.40 1.00 3.42 3.41) = 3.361% kept HB3 LYS+ 58 - HA VAL 73 5.75 +/- 1.32 12.085% * 0.0188% (0.18 1.00 0.02 0.02) = 0.004% HG LEU 31 - HA VAL 73 8.20 +/- 1.23 0.981% * 0.0996% (0.98 1.00 0.02 0.02) = 0.002% T QG2 THR 10 - HA VAL 73 12.47 +/- 1.12 0.048% * 0.5152% (0.51 10.00 0.02 0.02) = 0.000% HB3 LEU 61 - HA VAL 73 11.45 +/- 1.51 0.116% * 0.0725% (0.71 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 73 9.75 +/- 0.89 0.257% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HA VAL 73 23.91 +/- 5.56 0.012% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA VAL 73 54.78 +/-10.97 0.000% * 0.0486% (0.48 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.12 A, kept. Peak 2458 (7.66, 4.13, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.21, residual support = 20.8: O HN GLY 72 - HA1 GLY 72 2.73 +/- 0.27 99.997% * 99.9177% (0.59 10.0 4.21 20.83) = 100.000% kept HN LYS+ 33 - HA1 GLY 72 16.68 +/- 1.09 0.002% * 0.0648% (0.38 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA1 GLY 72 23.91 +/- 1.27 0.000% * 0.0175% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2459 (7.65, 3.47, 45.10 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 4.21, residual support = 20.8: O HN GLY 72 - HA2 GLY 72 2.51 +/- 0.27 99.997% * 99.8980% (0.52 10.0 4.21 20.83) = 100.000% kept HN LYS+ 33 - HA2 GLY 72 16.75 +/- 1.24 0.002% * 0.0432% (0.22 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 72 24.11 +/- 1.50 0.000% * 0.0432% (0.22 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 72 23.45 +/- 2.74 0.000% * 0.0156% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2460 (4.91, 3.11, 22.78 ppm): 1 chemical-shift based assignment, quality = 0.555, support = 0.02, residual support = 0.02: HA GLU- 60 - HA VAL 73 8.33 +/- 1.90 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 3.17 A violated in 20 structures by 5.16 A, eliminated. Peak unassigned. Peak 2461 (6.93, 3.11, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 2.56, residual support = 11.1: QD TYR 77 - HA VAL 73 3.43 +/- 0.82 91.625% * 98.2692% (0.82 2.56 11.15) = 99.975% kept QD TYR 22 - HA VAL 73 9.19 +/- 0.87 1.599% * 0.8700% (0.93 0.02 0.02) = 0.015% HN GLY 59 - HA VAL 73 7.19 +/- 1.52 6.771% * 0.1245% (0.13 0.02 0.02) = 0.009% HD22 ASN 88 - HA VAL 73 20.89 +/- 2.38 0.005% * 0.7364% (0.78 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 2 structures by 0.18 A, kept. Peak 2462 (7.68, 3.11, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 4.25, residual support = 74.4: O HN VAL 73 - HA VAL 73 2.77 +/- 0.09 97.166% * 99.7955% (0.59 10.0 4.25 74.39) = 99.998% kept HN GLY 72 - HA VAL 73 5.00 +/- 0.15 2.827% * 0.0618% (0.37 1.0 0.02 18.40) = 0.002% HN LYS+ 33 - HA VAL 73 14.12 +/- 1.37 0.007% * 0.1427% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2463 (3.85, 1.61, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.241, support = 0.0199, residual support = 0.0199: HB3 SER 67 - HB VAL 73 7.92 +/- 0.85 65.374% * 3.4033% (0.12 0.02 0.02) = 49.308% kept HA LEU 31 - HB VAL 73 9.33 +/- 0.59 25.513% * 3.8458% (0.13 0.02 0.02) = 21.745% kept HA1 GLY 64 - HB VAL 73 12.22 +/- 1.34 5.555% * 16.2318% (0.57 0.02 0.02) = 19.983% kept HD2 PRO 17 - HB VAL 73 17.86 +/- 1.91 0.839% * 19.2610% (0.67 0.02 0.02) = 3.583% kept QB SER 95 - HB VAL 73 19.31 +/- 6.25 1.778% * 8.7124% (0.30 0.02 0.02) = 3.433% kept HA VAL 39 - HB VAL 73 18.60 +/- 1.02 0.449% * 7.2934% (0.25 0.02 0.02) = 0.726% kept QB SER 103 - HB VAL 73 29.32 +/- 6.64 0.154% * 18.7542% (0.65 0.02 0.02) = 0.639% kept HB THR 41 - HB VAL 73 20.72 +/- 1.36 0.227% * 8.7124% (0.30 0.02 0.02) = 0.438% HA1 GLY 108 - HB VAL 73 44.22 +/-10.67 0.076% * 4.3265% (0.15 0.02 0.02) = 0.073% QB SER 113 - HB VAL 73 50.93 +/-11.05 0.034% * 9.4591% (0.33 0.02 0.02) = 0.071% Distance limit 4.57 A violated in 20 structures by 2.77 A, eliminated. Peak unassigned. Peak 2464 (6.43, 1.61, 30.87 ppm): 1 chemical-shift based assignment, quality = 0.491, support = 4.11, residual support = 37.3: T QE TYR 5 - HB VAL 73 4.38 +/- 0.80 100.000% *100.0000% (0.49 10.00 4.11 37.29) = 100.000% kept Distance limit 4.20 A violated in 3 structures by 0.42 A, kept. Peak 2465 (6.70, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.465, support = 3.77, residual support = 37.3: T QD TYR 5 - HB VAL 73 3.09 +/- 0.83 99.811% * 99.9454% (0.46 10.00 3.77 37.29) = 100.000% kept QD PHE 51 - HB VAL 73 10.53 +/- 0.89 0.189% * 0.0546% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.01 A, kept. Peak 2466 (7.69, 1.61, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 3.92, residual support = 74.4: O HN VAL 73 - HB VAL 73 2.49 +/- 0.26 97.183% * 99.8844% (0.59 10.0 3.92 74.39) = 99.999% kept HN GLY 72 - HB VAL 73 4.53 +/- 0.43 2.805% * 0.0202% (0.12 1.0 0.02 18.40) = 0.001% HN LYS+ 33 - HB VAL 73 12.26 +/- 1.06 0.012% * 0.0698% (0.41 1.0 0.02 0.02) = 0.000% HN THR 42 - HB VAL 73 20.05 +/- 1.09 0.001% * 0.0256% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2467 (4.90, 0.90, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 0.02, residual support = 0.02: HA GLU- 60 - QG1 VAL 73 5.71 +/- 1.43 100.000% *100.0000% (0.70 0.02 0.02) = 100.000% kept Distance limit 4.12 A violated in 15 structures by 1.74 A, eliminated. Peak unassigned. Peak 2468 (7.68, 0.90, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.503, support = 4.17, residual support = 73.5: HN VAL 73 - QG1 VAL 73 2.21 +/- 0.38 97.207% * 62.9881% (0.51 4.18 74.39) = 98.375% kept HN GLY 72 - QG1 VAL 73 4.05 +/- 0.47 2.765% * 36.5804% (0.31 3.92 18.40) = 1.625% kept HN LYS+ 33 - QG1 VAL 73 9.57 +/- 1.11 0.027% * 0.4315% (0.72 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 2469 (7.32, 0.90, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.503, support = 0.02, residual support = 0.02: HN THR 14 - QG1 VAL 73 14.61 +/- 0.79 13.227% * 47.0401% (0.83 0.02 0.02) = 38.123% kept HN VAL 38 - QG1 VAL 73 13.34 +/- 0.82 23.695% * 16.0814% (0.28 0.02 0.02) = 23.347% kept HE1 HIS 80 - QG1 VAL 73 11.56 +/- 1.26 53.691% * 6.3803% (0.11 0.02 0.02) = 20.989% kept HN THR 41 - QG1 VAL 73 15.55 +/- 0.80 9.387% * 30.4982% (0.54 0.02 0.02) = 17.541% kept Distance limit 4.60 A violated in 20 structures by 5.70 A, eliminated. Peak unassigned. Peak 2470 (8.33, 0.90, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.733, support = 0.0199, residual support = 0.0199: HN LEU 28 - QG1 VAL 73 6.98 +/- 1.12 74.079% * 12.8158% (0.75 0.02 0.02) = 78.974% kept HN GLN 56 - QG1 VAL 73 10.38 +/- 1.13 10.628% * 14.0071% (0.82 0.02 0.02) = 12.383% kept HN GLU- 3 - QG1 VAL 73 11.06 +/- 0.93 5.315% * 8.0904% (0.47 0.02 0.02) = 3.577% kept HN ASP- 83 - QG1 VAL 73 13.57 +/- 0.53 1.657% * 11.4426% (0.67 0.02 0.02) = 1.578% kept HN VAL 39 - QG1 VAL 73 13.75 +/- 0.80 1.500% * 11.9361% (0.70 0.02 0.02) = 1.489% kept HN THR 11 - QG1 VAL 73 11.37 +/- 0.99 5.703% * 2.8280% (0.17 0.02 0.02) = 1.342% kept HN ASN 88 - QG1 VAL 73 16.86 +/- 0.94 0.476% * 6.4067% (0.37 0.02 0.02) = 0.254% HN GLU- 101 - QG1 VAL 73 22.72 +/- 5.15 0.216% * 11.4426% (0.67 0.02 0.02) = 0.206% HN ASP- 112 - QG1 VAL 73 44.04 +/-10.02 0.080% * 11.4426% (0.67 0.02 0.02) = 0.076% HN MET 102 - QG1 VAL 73 24.23 +/- 5.31 0.233% * 3.1815% (0.19 0.02 0.02) = 0.062% HN ASP- 105 - QG1 VAL 73 29.97 +/- 6.57 0.112% * 6.4067% (0.37 0.02 0.02) = 0.060% Distance limit 3.96 A violated in 19 structures by 2.64 A, eliminated. Peak unassigned. Peak 2471 (8.61, 0.90, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.811, support = 0.02, residual support = 0.02: HN LEU 61 - QG1 VAL 73 6.23 +/- 1.18 82.553% * 24.3495% (0.83 0.02 0.02) = 85.190% kept HN LEU 57 - QG1 VAL 73 10.00 +/- 1.13 8.359% * 22.6781% (0.77 0.02 0.02) = 8.034% kept HN VAL 82 - QG1 VAL 73 10.20 +/- 0.49 6.415% * 19.6717% (0.67 0.02 0.02) = 5.348% kept HN GLU- 19 - QG1 VAL 73 12.26 +/- 0.97 2.064% * 9.2202% (0.31 0.02 0.02) = 0.807% kept HN MET 1 - QG1 VAL 73 15.06 +/- 1.35 0.609% * 24.0805% (0.82 0.02 0.02) = 0.622% kept Distance limit 4.40 A violated in 15 structures by 1.65 A, eliminated. Peak unassigned. Peak 2472 (3.31, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 1.18, residual support = 10.7: T QB TYR 77 - QG2 VAL 73 3.01 +/- 0.71 77.475% * 44.8918% (0.67 10.00 0.75 11.15) = 85.233% kept T HA ARG+ 74 - QG2 VAL 73 4.09 +/- 0.50 20.649% * 26.8899% (0.15 10.00 3.62 8.17) = 13.607% kept HD2 ARG+ 74 - QG2 VAL 73 6.34 +/- 0.89 1.686% * 28.0456% (0.75 1.00 4.21 8.17) = 1.159% kept HB2 HIS 80 - QG2 VAL 73 8.62 +/- 0.78 0.190% * 0.1727% (0.97 1.00 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 0 structures by 0.03 A, kept. Peak 2473 (4.90, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 0.02, residual support = 0.02: HA GLU- 60 - QG2 VAL 73 7.64 +/- 1.43 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.33 A violated in 20 structures by 4.31 A, eliminated. Peak unassigned. Peak 2474 (6.42, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 5.2, residual support = 37.3: QE TYR 5 - QG2 VAL 73 4.57 +/- 0.70 100.000% *100.0000% (0.44 5.20 37.29) = 100.000% kept Distance limit 4.19 A violated in 5 structures by 0.51 A, kept. Peak 2475 (6.69, 0.71, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 4.75, residual support = 37.3: T QD TYR 5 - QG2 VAL 73 2.85 +/- 0.80 98.977% * 99.5758% (0.40 10.00 4.75 37.29) = 99.996% kept T QD PHE 51 - QG2 VAL 73 7.96 +/- 1.07 1.023% * 0.4242% (0.17 10.00 0.02 0.02) = 0.004% Distance limit 3.59 A violated in 0 structures by 0.10 A, kept. Peak 2476 (6.92, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.553, support = 2.43, residual support = 11.1: QD TYR 77 - QG2 VAL 73 4.21 +/- 0.60 75.973% * 97.1619% (0.55 2.44 11.15) = 99.701% kept QD TYR 22 - QG2 VAL 73 5.51 +/- 0.75 19.813% * 1.0228% (0.71 0.02 0.02) = 0.274% HN GLY 59 - QG2 VAL 73 7.43 +/- 1.23 4.190% * 0.4347% (0.30 0.02 0.02) = 0.025% HD22 ASN 88 - QG2 VAL 73 16.90 +/- 2.18 0.024% * 1.3806% (0.96 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 1 structures by 0.26 A, kept. Peak 2477 (7.67, 0.71, 24.39 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.53, residual support = 66.8: HN VAL 73 - QG2 VAL 73 3.57 +/- 0.45 91.122% * 37.4217% (0.33 4.61 74.39) = 86.493% kept HN GLY 72 - QG2 VAL 73 5.36 +/- 0.65 8.572% * 62.1032% (0.63 4.03 18.40) = 13.503% kept HN LYS+ 33 - QG2 VAL 73 9.94 +/- 1.04 0.306% * 0.4751% (0.98 0.02 0.02) = 0.004% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2478 (1.13, 1.61, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.677, support = 3.3, residual support = 26.1: T HB3 LEU 68 - HB VAL 73 3.06 +/- 0.63 99.635% * 99.4875% (0.68 10.00 3.30 26.06) = 100.000% kept HG3 ARG+ 78 - HB VAL 73 10.19 +/- 0.78 0.109% * 0.0995% (0.68 1.00 0.02 0.12) = 0.000% QG2 THR 2 - HB VAL 73 10.81 +/- 1.23 0.078% * 0.0960% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB VAL 73 11.69 +/- 0.93 0.069% * 0.0863% (0.59 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 73 12.51 +/- 1.15 0.045% * 0.0858% (0.58 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB VAL 73 13.32 +/- 1.06 0.028% * 0.0277% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HB VAL 73 16.03 +/- 1.11 0.007% * 0.0975% (0.66 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HB VAL 73 12.90 +/- 1.38 0.029% * 0.0197% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.03 A, kept. Peak 2479 (1.25, 0.71, 24.39 ppm): 9 chemical-shift based assignments, quality = 0.359, support = 2.12, residual support = 4.9: T HG13 ILE 79 - QG2 VAL 73 2.78 +/- 0.68 75.062% * 18.6483% (0.19 10.00 1.60 3.41) = 65.505% kept T HG LEU 50 - QG2 VAL 73 4.50 +/- 1.05 9.084% * 80.9731% (0.67 10.00 3.13 7.75) = 34.423% kept HG LEU 31 - QG2 VAL 73 4.71 +/- 1.10 14.690% * 0.1023% (0.85 1.00 0.02 0.02) = 0.070% HB3 LEU 61 - QG2 VAL 73 9.65 +/- 1.51 0.210% * 0.1115% (0.93 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - QG2 VAL 73 6.57 +/- 1.23 0.817% * 0.0196% (0.16 1.00 0.02 0.02) = 0.001% QG2 THR 10 - QG2 VAL 73 9.44 +/- 1.09 0.087% * 0.0632% (0.53 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QG2 VAL 73 19.08 +/- 4.66 0.045% * 0.0233% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 85 - QG2 VAL 73 14.85 +/- 0.92 0.004% * 0.0294% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 116 - QG2 VAL 73 45.05 +/- 8.76 0.000% * 0.0294% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 1 structures by 0.09 A, kept. Peak 2480 (2.90, 1.40, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 6.31, residual support = 205.9: O HD3 ARG+ 74 - HB2 ARG+ 74 3.31 +/- 0.72 99.772% * 99.4745% (0.92 10.0 6.31 205.93) = 100.000% kept HB2 ASP- 70 - HB2 ARG+ 74 11.04 +/- 1.11 0.161% * 0.0740% (0.68 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 ARG+ 74 14.91 +/- 1.39 0.030% * 0.1068% (0.98 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ARG+ 74 15.66 +/- 1.37 0.016% * 0.0740% (0.68 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ARG+ 74 16.70 +/- 0.89 0.011% * 0.0740% (0.68 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 ARG+ 74 20.77 +/- 1.07 0.003% * 0.1056% (0.97 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ARG+ 74 22.57 +/- 1.67 0.002% * 0.0610% (0.56 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HB2 ARG+ 74 31.34 +/- 7.15 0.004% * 0.0300% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2481 (2.61, 3.34, 51.57 ppm): 11 chemical-shift based assignments, quality = 0.593, support = 2.49, residual support = 71.9: HB3 ASP- 75 - HA ARG+ 74 4.76 +/- 0.37 26.126% * 78.6159% (0.70 1.00 3.24 95.50) = 65.305% kept HB3 TYR 5 - HA ARG+ 74 3.92 +/- 0.56 72.655% * 15.0110% (0.40 1.00 1.09 27.51) = 34.677% kept HB3 ASP- 6 - HA ARG+ 74 8.70 +/- 0.55 0.688% * 0.5246% (0.75 1.00 0.02 0.02) = 0.011% T HB3 HIS 80 - HA ARG+ 74 14.79 +/- 0.64 0.028% * 4.0177% (0.58 10.00 0.02 0.02) = 0.004% HB3 ASP- 70 - HA ARG+ 74 9.67 +/- 0.79 0.382% * 0.1311% (0.19 1.00 0.02 0.02) = 0.002% QE LYS+ 99 - HA ARG+ 74 26.17 +/- 6.69 0.062% * 0.5211% (0.75 1.00 0.02 0.02) = 0.001% QB ASN 29 - HA ARG+ 74 15.66 +/- 0.73 0.020% * 0.5153% (0.74 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ARG+ 74 29.28 +/- 7.40 0.016% * 0.1170% (0.17 1.00 0.02 0.02) = 0.000% QG MET 18 - HA ARG+ 74 16.79 +/- 0.63 0.013% * 0.0811% (0.12 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ARG+ 74 17.68 +/- 1.00 0.009% * 0.1040% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ARG+ 74 25.98 +/- 4.62 0.002% * 0.3611% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2482 (0.70, 3.34, 51.57 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 3.62, residual support = 8.16: T QG2 VAL 73 - HA ARG+ 74 4.09 +/- 0.50 92.999% * 95.6007% (0.74 10.00 3.62 8.17) = 99.882% kept QG2 VAL 4 - HA ARG+ 74 7.80 +/- 0.33 2.459% * 4.0942% (0.73 1.00 0.87 0.02) = 0.113% QD1 ILE 79 - HA ARG+ 74 7.15 +/- 0.55 4.315% * 0.0941% (0.73 1.00 0.02 0.02) = 0.005% QD1 LEU 57 - HA ARG+ 74 13.12 +/- 1.68 0.152% * 0.0941% (0.73 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HA ARG+ 74 16.90 +/- 0.76 0.022% * 0.0846% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 15.46 +/- 0.96 0.052% * 0.0322% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.08 A, kept. Peak 2483 (1.16, 1.40, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 6.31, residual support = 205.9: O HG2 ARG+ 74 - HB2 ARG+ 74 2.56 +/- 0.24 99.659% * 99.6253% (0.97 10.0 6.31 205.93) = 100.000% kept HB3 LEU 68 - HB2 ARG+ 74 7.37 +/- 1.13 0.311% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 ARG+ 74 11.12 +/- 1.07 0.019% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% HB3 LEU 57 - HB2 ARG+ 74 14.99 +/- 1.22 0.004% * 0.0849% (0.83 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ARG+ 74 16.10 +/- 1.08 0.002% * 0.0808% (0.79 1.0 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 ARG+ 74 14.62 +/- 1.45 0.004% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% QG2 THR 111 - HB2 ARG+ 74 45.12 +/-11.95 0.001% * 0.0981% (0.96 1.0 0.02 0.02) = 0.000% QG2 THR 42 - HB2 ARG+ 74 22.57 +/- 0.91 0.000% * 0.0283% (0.28 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 ARG+ 74 66.37 +/-12.34 0.000% * 0.0314% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2484 (0.94, 1.40, 33.78 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 6.31, residual support = 205.9: O HG3 ARG+ 74 - HB2 ARG+ 74 2.75 +/- 0.22 99.176% * 99.6412% (0.86 10.0 6.31 205.93) = 100.000% kept QG1 VAL 73 - HB2 ARG+ 74 6.33 +/- 0.59 0.808% * 0.0256% (0.22 1.0 0.02 8.17) = 0.000% HG LEU 57 - HB2 ARG+ 74 13.38 +/- 1.29 0.010% * 0.0959% (0.83 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ARG+ 74 16.10 +/- 1.08 0.003% * 0.1072% (0.93 1.0 0.02 0.02) = 0.000% QD1 LEU 37 - HB2 ARG+ 74 19.11 +/- 0.96 0.001% * 0.0789% (0.68 1.0 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 ARG+ 74 17.27 +/- 0.81 0.002% * 0.0256% (0.22 1.0 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 ARG+ 74 23.94 +/- 4.60 0.000% * 0.0256% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2485 (0.36, 1.40, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 6.31, residual support = 205.9: O T HB3 ARG+ 74 - HB2 ARG+ 74 1.75 +/- 0.00 99.998% * 99.9833% (0.92 10.0 10.00 6.31 205.93) = 100.000% kept QD2 LEU 31 - HB2 ARG+ 74 10.62 +/- 0.62 0.002% * 0.0167% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2486 (0.93, 0.37, 33.78 ppm): 7 chemical-shift based assignments, quality = 0.601, support = 6.0, residual support = 205.9: O T HG3 ARG+ 74 - HB3 ARG+ 74 2.70 +/- 0.28 99.149% * 98.5618% (0.60 10.0 10.00 6.00 205.93) = 99.999% kept QG1 VAL 73 - HB3 ARG+ 74 6.15 +/- 0.43 0.833% * 0.0729% (0.44 1.0 1.00 0.02 8.17) = 0.001% T HG LEU 57 - HB3 ARG+ 74 13.09 +/- 2.13 0.012% * 0.9200% (0.56 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 16.03 +/- 0.96 0.003% * 0.1497% (0.91 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HB3 ARG+ 74 19.14 +/- 1.07 0.001% * 0.1500% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HB3 ARG+ 74 17.24 +/- 0.79 0.002% * 0.0729% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 ARG+ 74 23.81 +/- 4.81 0.001% * 0.0729% (0.44 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2487 (1.15, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 6.0, residual support = 205.9: O T HG2 ARG+ 74 - HB3 ARG+ 74 2.68 +/- 0.26 99.433% * 99.5555% (0.79 10.0 10.00 6.00 205.93) = 100.000% kept HB3 LEU 68 - HB3 ARG+ 74 7.25 +/- 0.92 0.473% * 0.0467% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HB3 ARG+ 74 10.09 +/- 1.20 0.055% * 0.0310% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB3 ARG+ 74 11.13 +/- 0.94 0.024% * 0.0467% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 57 - HB3 ARG+ 74 14.74 +/- 1.96 0.006% * 0.0704% (0.56 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 16.03 +/- 0.96 0.003% * 0.1010% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 ARG+ 74 14.96 +/- 0.61 0.004% * 0.0192% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HB3 ARG+ 74 18.76 +/- 1.10 0.001% * 0.0346% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB3 ARG+ 74 45.17 +/-11.75 0.000% * 0.0950% (0.76 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2488 (1.40, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 6.31, residual support = 205.9: O T HB2 ARG+ 74 - HB3 ARG+ 74 1.75 +/- 0.00 99.963% * 99.6195% (0.96 10.0 10.00 6.31 205.93) = 100.000% kept HB3 LYS+ 58 - HB3 ARG+ 74 8.68 +/- 1.96 0.023% * 0.0932% (0.90 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - HB3 ARG+ 74 9.22 +/- 1.86 0.011% * 0.0319% (0.31 1.0 1.00 0.02 0.02) = 0.000% QB ALA 65 - HB3 ARG+ 74 13.89 +/- 2.00 0.001% * 0.0862% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 ARG+ 74 11.68 +/- 1.34 0.001% * 0.0463% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG LEU 28 - HB3 ARG+ 74 13.83 +/- 1.76 0.001% * 0.0181% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 16.03 +/- 0.96 0.000% * 0.0192% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HB3 ARG+ 74 20.19 +/- 1.08 0.000% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HB3 ARG+ 74 68.40 +/-13.01 0.000% * 0.0626% (0.60 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2489 (0.71, 0.95, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.949, support = 6.63, residual support = 322.8: O T QD1 LEU 57 - HG LEU 57 2.10 +/- 0.02 99.484% * 98.2026% (0.95 10.0 10.00 6.63 322.82) = 99.999% kept QG2 VAL 73 - HG3 ARG+ 74 5.79 +/- 0.67 0.301% * 0.0969% (0.94 1.0 1.00 0.02 8.17) = 0.000% QD1 ILE 79 - HG LEU 57 6.87 +/- 0.92 0.113% * 0.0982% (0.95 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 57 - HG3 ARG+ 74 13.22 +/- 2.28 0.007% * 0.9842% (0.95 1.0 10.00 0.02 0.02) = 0.000% QD1 ILE 79 - HG3 ARG+ 74 8.30 +/- 0.70 0.030% * 0.0984% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 57 9.09 +/- 1.04 0.019% * 0.0967% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG3 ARG+ 74 9.46 +/- 0.83 0.014% * 0.0984% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 57 9.46 +/- 1.40 0.019% * 0.0608% (0.59 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 11.55 +/- 2.18 0.009% * 0.0347% (0.34 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HG LEU 57 13.40 +/- 0.80 0.002% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HG3 ARG+ 74 13.64 +/- 1.27 0.002% * 0.0176% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 18.20 +/- 1.08 0.000% * 0.0982% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 17.88 +/- 1.07 0.000% * 0.0609% (0.59 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 16.84 +/- 1.17 0.000% * 0.0348% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2490 (0.37, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.968, support = 6.0, residual support = 205.9: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.70 +/- 0.28 99.988% * 99.0121% (0.97 10.0 10.00 6.00 205.93) = 100.000% kept T HB3 ARG+ 74 - HG LEU 57 13.09 +/- 2.13 0.012% * 0.9879% (0.97 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2491 (0.13, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.966, support = 7.11, residual support = 322.8: O T QD2 LEU 57 - HG LEU 57 2.11 +/- 0.02 99.995% * 99.0077% (0.97 10.0 10.00 7.11 322.82) = 100.000% kept T QD2 LEU 57 - HG3 ARG+ 74 11.94 +/- 1.60 0.005% * 0.9923% (0.97 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2492 (1.40, 3.32, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.415, support = 5.62, residual support = 205.9: O T HB2 ARG+ 74 - HD2 ARG+ 74 3.29 +/- 0.57 99.558% * 99.6195% (0.41 10.0 10.00 5.62 205.93) = 100.000% kept HB3 LYS+ 58 - HD2 ARG+ 74 11.04 +/- 1.72 0.150% * 0.0932% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD2 ARG+ 74 11.48 +/- 1.41 0.123% * 0.0463% (0.19 1.0 1.00 0.02 0.02) = 0.000% QB ALA 65 - HD2 ARG+ 74 13.79 +/- 2.05 0.041% * 0.0862% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD2 ARG+ 74 11.55 +/- 1.67 0.088% * 0.0319% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG LEU 28 - HD2 ARG+ 74 14.61 +/- 1.71 0.030% * 0.0181% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 74 17.57 +/- 1.18 0.007% * 0.0192% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HD2 ARG+ 74 21.79 +/- 1.09 0.002% * 0.0230% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HD2 ARG+ 74 68.77 +/-12.50 0.000% * 0.0626% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2493 (1.16, 0.95, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.945, support = 6.04, residual support = 211.4: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 94.470% * 53.2654% (0.95 10.0 10.00 6.00 205.93) = 95.326% kept O T HB3 LEU 57 - HG LEU 57 2.89 +/- 0.22 5.448% * 45.2890% (0.81 10.0 10.00 6.78 322.82) = 4.674% kept HB3 LEU 68 - HG3 ARG+ 74 7.11 +/- 1.59 0.070% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG LEU 57 14.04 +/- 2.06 0.001% * 0.5315% (0.95 1.0 10.00 0.02 0.02) = 0.000% T HG13 ILE 48 - HG LEU 57 10.07 +/- 0.97 0.003% * 0.0837% (0.15 1.0 10.00 0.02 0.02) = 0.000% T HB3 LEU 57 - HG3 ARG+ 74 15.69 +/- 2.01 0.000% * 0.4539% (0.81 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 11.55 +/- 2.18 0.003% * 0.0431% (0.77 1.0 1.00 0.02 0.02) = 0.000% T HG13 ILE 48 - HG3 ARG+ 74 14.94 +/- 1.71 0.000% * 0.0838% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 11.49 +/- 1.57 0.003% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 43.50 +/-11.25 0.000% * 0.0523% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 12.66 +/- 0.93 0.001% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 16.84 +/- 1.17 0.000% * 0.0432% (0.77 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 45.46 +/-11.91 0.000% * 0.0524% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 13.76 +/- 1.56 0.001% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 18.98 +/- 0.66 0.000% * 0.0151% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 22.79 +/- 0.96 0.000% * 0.0151% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 63.36 +/-13.43 0.000% * 0.0167% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 66.79 +/-12.15 0.000% * 0.0168% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2494 (0.93, 1.16, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.589, support = 6.0, residual support = 205.9: O T HG3 ARG+ 74 - HG2 ARG+ 74 1.75 +/- 0.00 97.687% * 98.1513% (0.59 10.0 10.00 6.00 205.93) = 99.999% kept QG2 THR 10 - HG13 ILE 48 7.21 +/- 1.67 2.133% * 0.0257% (0.15 1.0 1.00 0.02 0.27) = 0.001% QG1 VAL 73 - HG2 ARG+ 74 6.85 +/- 0.70 0.035% * 0.0726% (0.44 1.0 1.00 0.02 8.17) = 0.000% QG1 VAL 73 - HG13 ILE 48 6.15 +/- 1.11 0.128% * 0.0125% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 57 - HG2 ARG+ 74 14.04 +/- 2.06 0.001% * 0.9162% (0.55 1.0 10.00 0.02 0.02) = 0.000% T HG LEU 57 - HG13 ILE 48 10.07 +/- 0.97 0.003% * 0.1581% (0.09 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 39 - HG13 ILE 48 8.74 +/- 1.22 0.011% * 0.0125% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HG13 ILE 48 14.94 +/- 1.71 0.000% * 0.1693% (0.10 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 37 - HG13 ILE 48 12.65 +/- 0.75 0.001% * 0.0258% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 17.14 +/- 1.17 0.000% * 0.1490% (0.89 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HG2 ARG+ 74 19.80 +/- 1.14 0.000% * 0.1494% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HG2 ARG+ 74 18.30 +/- 0.94 0.000% * 0.0726% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HG13 ILE 48 16.65 +/- 4.02 0.000% * 0.0125% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HG2 ARG+ 74 24.27 +/- 4.76 0.000% * 0.0726% (0.44 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2495 (0.36, 1.16, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 6.0, residual support = 205.9: O T HB3 ARG+ 74 - HG2 ARG+ 74 2.68 +/- 0.26 95.601% * 99.9246% (0.67 10.0 10.00 6.00 205.93) = 100.000% kept QD2 LEU 31 - HG13 ILE 48 5.30 +/- 1.22 4.364% * 0.0086% (0.06 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG2 ARG+ 74 11.33 +/- 0.99 0.028% * 0.0496% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 74 - HG13 ILE 48 14.42 +/- 1.72 0.007% * 0.0172% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2496 (4.91, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.427, support = 0.02, residual support = 0.02: HA GLU- 60 - HA ARG+ 74 12.75 +/- 1.75 100.000% *100.0000% (0.43 0.02 0.02) = 100.000% kept Distance limit 3.92 A violated in 20 structures by 8.84 A, eliminated. Peak unassigned. Peak 2497 (6.44, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.728, support = 5.48, residual support = 27.5: T QE TYR 5 - HA ARG+ 74 2.86 +/- 0.36 100.000% *100.0000% (0.73 10.00 5.48 27.51) = 100.000% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2498 (6.69, 3.34, 51.57 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 5.99, residual support = 27.5: T QD TYR 5 - HA ARG+ 74 2.73 +/- 0.46 99.982% * 99.5758% (0.31 10.00 5.99 27.51) = 100.000% kept T QD PHE 51 - HA ARG+ 74 12.37 +/- 0.46 0.018% * 0.4242% (0.13 10.00 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2499 (7.58, 3.34, 51.57 ppm): 4 chemical-shift based assignments, quality = 0.488, support = 7.05, residual support = 95.5: O HN ASP- 75 - HA ARG+ 74 2.73 +/- 0.11 98.472% * 99.7803% (0.49 10.0 7.05 95.50) = 99.999% kept HN TYR 77 - HA ARG+ 74 5.54 +/- 0.28 1.514% * 0.0692% (0.34 1.0 0.02 38.64) = 0.001% HN LYS+ 21 - HA ARG+ 74 12.50 +/- 0.56 0.012% * 0.0270% (0.13 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - HA ARG+ 74 16.47 +/- 1.72 0.002% * 0.1235% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2500 (4.91, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB2 ARG+ 74 13.04 +/- 1.71 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 4.56 A violated in 20 structures by 8.47 A, eliminated. Peak unassigned. Peak 2501 (7.60, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 8.02, residual support = 93.9: HN ASP- 75 - HB2 ARG+ 74 2.78 +/- 0.62 93.346% * 71.0609% (0.98 8.15 95.50) = 97.204% kept HN TYR 77 - HB2 ARG+ 74 4.81 +/- 0.55 6.645% * 28.7158% (0.89 3.64 38.64) = 2.796% kept HE21 GLN 56 - HB2 ARG+ 74 14.75 +/- 1.88 0.009% * 0.1744% (0.98 0.02 0.02) = 0.000% HD21 ASN 88 - HB2 ARG+ 74 25.63 +/- 2.55 0.000% * 0.0489% (0.28 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2502 (6.82, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 5.25, residual support = 38.6: T QE TYR 77 - HB2 ARG+ 74 3.21 +/- 0.56 100.000% *100.0000% (0.56 10.00 5.25 38.64) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2503 (4.91, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB3 ARG+ 74 12.75 +/- 2.28 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 4.20 A violated in 20 structures by 8.56 A, eliminated. Peak unassigned. Peak 2504 (6.83, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.03, residual support = 38.6: T QE TYR 77 - HB3 ARG+ 74 3.11 +/- 0.85 100.000% *100.0000% (0.79 10.00 6.03 38.64) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2505 (6.92, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 2.69, residual support = 38.6: QD TYR 77 - HB3 ARG+ 74 3.07 +/- 0.74 99.846% * 98.0300% (0.72 2.69 38.64) = 99.999% kept QD TYR 22 - HB3 ARG+ 74 11.25 +/- 0.49 0.087% * 0.8709% (0.86 0.02 0.02) = 0.001% HN GLY 59 - HB3 ARG+ 74 11.08 +/- 2.27 0.067% * 0.1987% (0.20 0.02 0.02) = 0.000% HD22 ASN 88 - HB3 ARG+ 74 25.53 +/- 2.48 0.001% * 0.9004% (0.89 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2506 (7.59, 0.37, 33.78 ppm): 3 chemical-shift based assignments, quality = 0.853, support = 7.03, residual support = 93.2: HN ASP- 75 - HB3 ARG+ 74 3.04 +/- 0.83 90.444% * 71.1943% (0.86 7.18 95.50) = 95.943% kept HN TYR 77 - HB3 ARG+ 74 5.00 +/- 0.43 9.524% * 28.5850% (0.68 3.64 38.64) = 4.056% kept HE21 GLN 56 - HB3 ARG+ 74 14.48 +/- 2.05 0.032% * 0.2207% (0.96 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2507 (6.83, 1.16, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 3.09, residual support = 38.6: QE TYR 77 - HG2 ARG+ 74 4.21 +/- 0.79 99.823% * 99.8884% (0.78 3.09 38.64) = 100.000% kept QE TYR 77 - HG13 ILE 48 12.75 +/- 1.06 0.177% * 0.1116% (0.13 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.02 A, kept. Peak 2509 (7.60, 1.16, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 7.09, residual support = 94.1: HN ASP- 75 - HG2 ARG+ 74 3.75 +/- 0.88 95.016% * 65.9212% (0.94 7.18 95.50) = 97.568% kept HN TYR 77 - HG2 ARG+ 74 6.61 +/- 0.88 4.637% * 33.6680% (0.97 3.55 38.64) = 2.432% kept HE21 GLN 56 - HG2 ARG+ 74 15.47 +/- 2.18 0.054% * 0.1651% (0.84 0.02 0.02) = 0.000% HN TYR 77 - HG13 ILE 48 13.42 +/- 1.28 0.094% * 0.0328% (0.17 0.02 0.02) = 0.000% HD21 ASN 88 - HG13 ILE 48 13.22 +/- 1.80 0.115% * 0.0160% (0.08 0.02 0.02) = 0.000% HN ASP- 75 - HG13 ILE 48 15.35 +/- 1.40 0.040% * 0.0317% (0.16 0.02 0.02) = 0.000% HE21 GLN 56 - HG13 ILE 48 17.75 +/- 1.14 0.015% * 0.0285% (0.15 0.02 0.02) = 0.000% HN PHE 16 - HG13 ILE 48 16.34 +/- 1.25 0.025% * 0.0065% (0.03 0.02 0.02) = 0.000% HD21 ASN 88 - HG2 ARG+ 74 26.47 +/- 2.51 0.002% * 0.0926% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG2 ARG+ 74 24.39 +/- 1.17 0.002% * 0.0377% (0.19 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2510 (4.38, 0.95, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.95, support = 9.87, residual support = 184.0: HA LYS+ 58 - HG LEU 57 4.57 +/- 0.40 79.590% * 88.5286% (0.96 9.91 185.26) = 98.808% kept HA GLN 56 - HG LEU 57 6.72 +/- 0.17 8.458% * 9.8743% (0.15 7.10 83.48) = 1.171% kept HA ASP- 70 - HG3 ARG+ 74 7.93 +/- 1.60 6.361% * 0.1096% (0.59 0.02 0.02) = 0.010% HA LYS+ 58 - HG3 ARG+ 74 10.96 +/- 2.62 2.085% * 0.1792% (0.96 0.02 0.02) = 0.005% HA VAL 4 - HG3 ARG+ 74 9.20 +/- 1.17 1.662% * 0.1621% (0.87 0.02 0.02) = 0.004% HB2 SER 67 - HG3 ARG+ 74 9.92 +/- 1.79 1.300% * 0.0880% (0.47 0.02 0.02) = 0.002% HA ASP- 70 - HG LEU 57 13.89 +/- 1.97 0.158% * 0.1094% (0.59 0.02 0.02) = 0.000% HA ALA 65 - HG LEU 57 15.96 +/- 2.75 0.127% * 0.0450% (0.24 0.02 0.02) = 0.000% HA ALA 65 - HG3 ARG+ 74 15.42 +/- 2.40 0.093% * 0.0451% (0.24 0.02 0.02) = 0.000% HB2 SER 67 - HG LEU 57 16.58 +/- 1.59 0.041% * 0.0878% (0.47 0.02 0.02) = 0.000% HA VAL 4 - HG LEU 57 18.79 +/- 1.35 0.019% * 0.1617% (0.87 0.02 0.02) = 0.000% HA ASP- 30 - HG3 ARG+ 74 18.46 +/- 1.09 0.021% * 0.1242% (0.67 0.02 0.02) = 0.000% HA ASP- 30 - HG LEU 57 18.59 +/- 1.13 0.020% * 0.1239% (0.67 0.02 0.02) = 0.000% HA GLN 56 - HG3 ARG+ 74 15.86 +/- 1.78 0.063% * 0.0279% (0.15 0.02 0.02) = 0.000% HA ARG+ 110 - HG LEU 57 49.85 +/-12.30 0.003% * 0.1665% (0.89 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 ARG+ 74 52.16 +/-13.49 0.002% * 0.1669% (0.90 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.06 A, kept. Peak 2511 (4.92, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.33, support = 1.02, residual support = 8.89: HA GLU- 60 - HG LEU 57 5.11 +/- 0.59 99.101% * 98.0768% (0.33 1.02 8.89) = 99.982% kept HA GLU- 60 - HG3 ARG+ 74 13.32 +/- 2.21 0.899% * 1.9232% (0.33 0.02 0.02) = 0.018% Distance limit 4.72 A violated in 3 structures by 0.52 A, kept. Peak 2512 (6.89, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 10.2, residual support = 147.7: HN GLY 59 - HG LEU 57 2.47 +/- 0.47 99.736% * 99.6393% (0.78 10.25 147.72) = 100.000% kept HN GLY 59 - HG3 ARG+ 74 11.91 +/- 2.21 0.172% * 0.1949% (0.78 0.02 0.02) = 0.000% HE22 GLN 56 - HG LEU 57 9.65 +/- 1.10 0.085% * 0.0828% (0.33 0.02 83.48) = 0.000% HE22 GLN 56 - HG3 ARG+ 74 16.15 +/- 2.42 0.008% * 0.0830% (0.33 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.02 A, kept. Peak 2513 (7.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.936, support = 7.08, residual support = 94.4: HN ASP- 75 - HG3 ARG+ 74 3.79 +/- 0.86 92.954% * 51.0821% (0.94 7.18 95.50) = 97.570% kept HN TYR 77 - HG3 ARG+ 74 6.56 +/- 0.91 5.660% * 14.5889% (0.97 1.98 38.64) = 1.697% kept HE21 GLN 56 - HG LEU 57 8.90 +/- 0.98 1.058% * 33.7105% (0.84 5.28 83.48) = 0.733% kept HN TYR 77 - HG LEU 57 12.72 +/- 0.81 0.118% * 0.1468% (0.97 0.02 0.02) = 0.000% HE21 GLN 56 - HG3 ARG+ 74 15.55 +/- 2.33 0.068% * 0.1279% (0.84 0.02 0.02) = 0.000% HN ASP- 75 - HG LEU 57 15.32 +/- 1.30 0.049% * 0.1420% (0.93 0.02 0.02) = 0.000% HD21 ASN 88 - HG LEU 57 16.32 +/- 2.83 0.076% * 0.0716% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG LEU 57 19.62 +/- 2.85 0.012% * 0.0291% (0.19 0.02 0.02) = 0.000% HD21 ASN 88 - HG3 ARG+ 74 26.09 +/- 2.57 0.002% * 0.0718% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG3 ARG+ 74 24.12 +/- 1.03 0.002% * 0.0292% (0.19 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 2514 (4.78, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.107, support = 0.02, residual support = 0.02: HA GLN 49 - HD2 ARG+ 74 15.29 +/- 1.04 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept Distance limit 4.25 A violated in 20 structures by 11.05 A, eliminated. Peak unassigned. Peak 2515 (6.45, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 2.74, residual support = 27.5: QE TYR 5 - HD2 ARG+ 74 3.63 +/- 0.76 100.000% *100.0000% (0.37 2.74 27.51) = 100.000% kept Distance limit 4.80 A violated in 0 structures by 0.03 A, kept. Peak 2516 (7.60, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.425, support = 6.55, residual support = 94.9: HN ASP- 75 - HD2 ARG+ 74 3.51 +/- 1.07 97.313% * 71.3141% (0.43 6.59 95.50) = 98.927% kept HN TYR 77 - HD2 ARG+ 74 7.15 +/- 0.71 2.650% * 28.4088% (0.39 2.90 38.64) = 1.073% kept HE21 GLN 56 - HD2 ARG+ 74 16.66 +/- 2.08 0.036% * 0.2164% (0.43 0.02 0.02) = 0.000% HD21 ASN 88 - HD2 ARG+ 74 27.13 +/- 2.39 0.001% * 0.0607% (0.12 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.01 A, kept. Peak 2517 (7.60, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 7.18, residual support = 95.5: HN ASP- 75 - HD3 ARG+ 74 3.53 +/- 0.74 98.391% * 99.3948% (0.43 7.18 95.50) = 99.996% kept HN TYR 77 - HD3 ARG+ 74 7.30 +/- 0.75 1.590% * 0.2506% (0.39 0.02 38.64) = 0.004% HE21 GLN 56 - HD3 ARG+ 74 17.03 +/- 2.32 0.018% * 0.2770% (0.43 0.02 0.02) = 0.000% HD21 ASN 88 - HD3 ARG+ 74 27.29 +/- 2.28 0.001% * 0.0777% (0.12 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 2518 (8.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 8.42, residual support = 321.2: HN LEU 57 - HG LEU 57 4.41 +/- 0.07 91.327% * 92.8036% (0.92 8.46 322.82) = 99.486% kept HN LEU 61 - HG LEU 57 6.90 +/- 0.66 7.296% * 5.9709% (0.67 0.75 0.02) = 0.511% kept HN MET 1 - HG3 ARG+ 74 15.08 +/- 3.02 0.618% * 0.1503% (0.63 0.02 0.02) = 0.001% HN VAL 82 - HG LEU 57 11.02 +/- 1.38 0.499% * 0.0870% (0.36 0.02 0.02) = 0.001% HN LEU 61 - HG3 ARG+ 74 14.35 +/- 1.88 0.119% * 0.1596% (0.67 0.02 0.02) = 0.000% HN LEU 57 - HG3 ARG+ 74 15.32 +/- 2.03 0.085% * 0.2198% (0.92 0.02 0.02) = 0.000% HN GLU- 19 - HG3 ARG+ 74 17.72 +/- 0.91 0.023% * 0.1860% (0.78 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 57 18.90 +/- 1.61 0.018% * 0.1856% (0.78 0.02 0.02) = 0.000% HN VAL 82 - HG3 ARG+ 74 19.39 +/- 0.83 0.013% * 0.0872% (0.36 0.02 0.02) = 0.000% HN MET 1 - HG LEU 57 26.44 +/- 2.29 0.002% * 0.1500% (0.63 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2519 (9.47, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 11.3, residual support = 185.3: HN LYS+ 58 - HG LEU 57 3.34 +/- 0.40 99.763% * 99.4187% (0.70 11.31 185.26) = 100.000% kept HN LYS+ 58 - HG3 ARG+ 74 11.66 +/- 1.81 0.200% * 0.1763% (0.70 0.02 0.02) = 0.000% HN THR 10 - HG LEU 57 13.63 +/- 2.04 0.031% * 0.2023% (0.81 0.02 0.02) = 0.000% HN THR 10 - HG3 ARG+ 74 17.32 +/- 0.95 0.007% * 0.2027% (0.81 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2520 (4.32, 2.67, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 2.96, residual support = 42.1: O T HA ASP- 75 - HB2 ASP- 75 2.78 +/- 0.25 99.897% * 99.5237% (0.77 10.0 10.00 2.96 42.08) = 100.000% kept HA LYS+ 69 - HB2 ASP- 75 9.39 +/- 0.72 0.094% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HB2 ASP- 75 16.35 +/- 1.51 0.003% * 0.0995% (0.77 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 75 17.50 +/- 0.76 0.002% * 0.0575% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 75 20.15 +/- 1.08 0.001% * 0.0494% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 75 21.75 +/- 0.53 0.000% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 75 28.08 +/- 5.70 0.000% * 0.1006% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 75 19.05 +/- 0.80 0.001% * 0.0201% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 75 19.22 +/- 1.67 0.001% * 0.0178% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2521 (4.33, 2.60, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 3.41, residual support = 42.1: O T HA ASP- 75 - HB3 ASP- 75 2.51 +/- 0.18 99.870% * 98.0929% (0.77 10.0 10.00 3.41 42.08) = 100.000% kept HA LYS+ 69 - HB3 ASP- 75 8.27 +/- 0.71 0.115% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 55 - HB3 ASP- 75 17.13 +/- 1.41 0.001% * 0.8359% (0.65 1.0 10.00 0.02 0.02) = 0.000% T HA ASN 29 - HB3 ASP- 75 19.09 +/- 1.06 0.001% * 0.7267% (0.57 1.0 10.00 0.02 0.02) = 0.000% HB2 SER 67 - HB3 ASP- 75 11.90 +/- 0.58 0.010% * 0.0154% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 75 16.24 +/- 0.63 0.002% * 0.0801% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB3 ASP- 75 17.96 +/- 1.61 0.001% * 0.0341% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HB3 ASP- 75 27.54 +/- 5.91 0.000% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 75 21.54 +/- 0.57 0.000% * 0.0411% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2522 (2.59, 4.33, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 3.35, residual support = 43.2: O T HB3 ASP- 75 - HA ASP- 75 2.51 +/- 0.18 63.511% * 87.6956% (0.90 10.0 10.00 3.41 42.08) = 93.585% kept HB3 TYR 5 - HA ASP- 75 3.22 +/- 0.97 33.585% * 11.3619% (0.93 1.0 1.00 2.53 59.13) = 6.412% kept HB3 ASP- 6 - HA ASP- 75 4.60 +/- 0.58 2.631% * 0.0653% (0.67 1.0 1.00 0.02 14.14) = 0.003% QE LYS+ 99 - HA ASP- 75 25.89 +/- 7.60 0.269% * 0.0615% (0.63 1.0 1.00 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 75 17.27 +/- 0.87 0.001% * 0.5762% (0.59 1.0 10.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 75 13.76 +/- 0.50 0.002% * 0.0948% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG MET 18 - HA ASP- 75 14.23 +/- 0.60 0.002% * 0.0500% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 26.07 +/- 4.25 0.000% * 0.0948% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2523 (2.68, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.818, support = 2.96, residual support = 42.1: O T HB2 ASP- 75 - HA ASP- 75 2.78 +/- 0.25 99.999% * 99.8324% (0.82 10.0 10.00 2.96 42.08) = 100.000% kept HB2 ASP- 44 - HA ASP- 75 22.94 +/- 0.89 0.000% * 0.0725% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HA ASP- 75 34.03 +/- 9.81 0.000% * 0.0266% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 93 - HA ASP- 75 26.42 +/- 4.00 0.000% * 0.0237% (0.19 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 75 49.58 +/-12.16 0.000% * 0.0449% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2524 (6.71, 2.67, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.723, support = 4.77, residual support = 59.1: QD TYR 5 - HB2 ASP- 75 4.06 +/- 0.42 99.910% * 99.7068% (0.72 4.77 59.13) = 100.000% kept QD PHE 51 - HB2 ASP- 75 13.68 +/- 0.66 0.090% * 0.2932% (0.51 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 1 structures by 0.12 A, kept. Peak 2525 (7.59, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 5.33, residual support = 41.8: O HN ASP- 75 - HB2 ASP- 75 3.18 +/- 0.38 93.103% * 88.6864% (0.65 10.0 5.35 42.08) = 99.073% kept HN TYR 77 - HB2 ASP- 75 5.06 +/- 0.09 6.893% * 11.2131% (0.51 1.0 3.27 7.77) = 0.927% kept HE21 GLN 56 - HB2 ASP- 75 18.15 +/- 1.51 0.004% * 0.1004% (0.74 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.05 A, kept. Peak 2526 (9.23, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.528, support = 4.29, residual support = 18.0: HN GLY 76 - HB2 ASP- 75 3.53 +/- 0.32 60.904% * 53.9645% (0.51 4.70 20.06) = 64.787% kept HN ASP- 6 - HB2 ASP- 75 3.93 +/- 0.89 39.081% * 45.7075% (0.57 3.54 14.14) = 35.213% kept HN HIS 80 - HB2 ASP- 75 14.46 +/- 0.36 0.015% * 0.3280% (0.72 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2527 (6.71, 2.60, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 7.16, residual support = 59.1: T QD TYR 5 - HB3 ASP- 75 2.51 +/- 0.45 99.994% * 99.1092% (0.78 10.00 7.16 59.13) = 100.000% kept T QD PHE 51 - HB3 ASP- 75 14.01 +/- 0.61 0.006% * 0.8908% (0.70 10.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.60, 2.60, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.767, support = 6.27, residual support = 42.1: O HN ASP- 75 - HB3 ASP- 75 2.67 +/- 0.42 98.055% * 99.7847% (0.77 10.0 6.27 42.08) = 99.998% kept HN TYR 77 - HB3 ASP- 75 5.50 +/- 0.11 1.943% * 0.0883% (0.68 1.0 0.02 7.77) = 0.002% HE21 GLN 56 - HB3 ASP- 75 18.74 +/- 1.49 0.001% * 0.1016% (0.78 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HB3 ASP- 75 27.10 +/- 2.67 0.000% * 0.0254% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2529 (9.24, 2.60, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.71, support = 4.63, residual support = 15.9: HN ASP- 6 - HB3 ASP- 75 3.54 +/- 0.58 71.194% * 49.5517% (0.72 4.52 14.14) = 70.935% kept HN GLY 76 - HB3 ASP- 75 4.17 +/- 0.30 28.788% * 50.2109% (0.68 4.88 20.06) = 29.065% kept HN HIS 80 - HB3 ASP- 75 14.38 +/- 0.40 0.018% * 0.2374% (0.78 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.03 A, kept. Peak 2530 (5.41, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 4.64, residual support = 59.1: HA TYR 5 - HA ASP- 75 2.81 +/- 0.43 99.479% * 99.7831% (0.95 4.64 59.13) = 99.999% kept HA LYS+ 21 - HA ASP- 75 7.14 +/- 0.36 0.521% * 0.2169% (0.48 0.02 0.02) = 0.001% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2531 (6.71, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.904, support = 6.33, residual support = 59.1: T QD TYR 5 - HA ASP- 75 3.47 +/- 0.40 99.922% * 99.9300% (0.90 10.00 6.33 59.13) = 100.000% kept QD PHE 51 - HA ASP- 75 11.96 +/- 0.66 0.078% * 0.0700% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.60, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 5.63, residual support = 39.9: O HN ASP- 75 - HA ASP- 75 2.85 +/- 0.04 71.181% * 85.7173% (0.96 10.0 5.79 42.08) = 93.736% kept HN TYR 77 - HA ASP- 75 3.31 +/- 0.08 28.817% * 14.1498% (0.97 1.0 3.27 7.77) = 6.264% kept HE21 GLN 56 - HA ASP- 75 17.03 +/- 1.37 0.002% * 0.0784% (0.88 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA ASP- 75 19.83 +/- 0.94 0.001% * 0.0153% (0.17 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA ASP- 75 24.87 +/- 2.75 0.000% * 0.0392% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2533 (8.69, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 0.02, residual support = 0.02: HN SER 67 - HA ASP- 75 13.53 +/- 0.52 60.886% * 51.1665% (0.97 0.02 0.02) = 61.991% kept HN ALA 81 - HA ASP- 75 14.57 +/- 0.43 39.114% * 48.8335% (0.93 0.02 0.02) = 38.009% kept Distance limit 3.52 A violated in 20 structures by 8.92 A, eliminated. Peak unassigned. Peak 2534 (9.25, 4.33, 56.75 ppm): 3 chemical-shift based assignments, quality = 0.977, support = 5.11, residual support = 19.3: O HN GLY 76 - HA ASP- 75 2.30 +/- 0.04 67.323% * 77.3597% (0.98 10.0 5.01 20.06) = 87.596% kept HN ASP- 6 - HA ASP- 75 2.73 +/- 0.51 32.674% * 22.5708% (0.98 1.0 5.84 14.14) = 12.404% kept HN HIS 80 - HA ASP- 75 11.98 +/- 0.34 0.004% * 0.0695% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.61, 4.20, 45.75 ppm): 5 chemical-shift based assignments, quality = 0.94, support = 4.22, residual support = 36.9: O HN TYR 77 - HA1 GLY 76 3.43 +/- 0.09 96.879% * 99.7313% (0.94 10.0 4.22 36.94) = 99.997% kept HN ASP- 75 - HA1 GLY 76 6.11 +/- 0.23 3.100% * 0.0844% (0.80 1.0 0.02 20.06) = 0.003% HE21 GLN 56 - HA1 GLY 76 15.48 +/- 1.59 0.016% * 0.0682% (0.64 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA1 GLY 76 18.68 +/- 1.53 0.004% * 0.0396% (0.37 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA1 GLY 76 25.43 +/- 3.09 0.001% * 0.0766% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2536 (9.25, 4.20, 45.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.83, residual support = 20.3: O HN GLY 76 - HA1 GLY 76 2.40 +/- 0.13 99.178% * 99.8105% (0.99 10.0 3.83 20.30) = 99.999% kept HN ASP- 6 - HA1 GLY 76 5.46 +/- 0.55 0.816% * 0.0998% (0.99 1.0 0.02 16.99) = 0.001% HN HIS 80 - HA1 GLY 76 12.12 +/- 0.31 0.006% * 0.0897% (0.89 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2537 (7.60, 3.92, 45.75 ppm): 15 chemical-shift based assignments, quality = 0.985, support = 4.21, residual support = 36.8: O HN TYR 77 - HA2 GLY 76 3.25 +/- 0.10 89.079% * 85.4351% (0.98 10.0 4.22 36.94) = 99.136% kept HN ASP- 75 - HA2 GLY 76 5.34 +/- 0.20 4.666% * 14.1905% (0.97 1.0 3.36 20.06) = 0.863% kept HD21 ASN 88 - QA GLY 86 6.83 +/- 1.41 3.286% * 0.0267% (0.31 1.0 0.02 0.02) = 0.001% HD21 ASN 88 - QA GLY 87 6.08 +/- 0.69 2.868% * 0.0045% (0.05 1.0 0.02 2.22) = 0.000% HE21 GLN 56 - HA2 GLY 76 14.76 +/- 1.54 0.014% * 0.0773% (0.89 1.0 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 86 13.38 +/- 1.97 0.050% * 0.0104% (0.12 1.0 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 87 14.41 +/- 2.81 0.030% * 0.0018% (0.02 1.0 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 86 22.87 +/- 1.24 0.001% * 0.0591% (0.68 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 86 23.68 +/- 1.90 0.001% * 0.0535% (0.62 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 76 19.94 +/- 1.39 0.002% * 0.0151% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 86 25.66 +/- 1.38 0.000% * 0.0584% (0.67 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 76 25.93 +/- 2.90 0.000% * 0.0386% (0.45 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 87 22.24 +/- 2.04 0.001% * 0.0090% (0.10 1.0 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 87 23.14 +/- 1.25 0.001% * 0.0100% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 87 26.11 +/- 1.19 0.000% * 0.0099% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2538 (9.24, 3.92, 45.75 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 3.93, residual support = 20.3: O HN GLY 76 - HA2 GLY 76 2.92 +/- 0.11 98.647% * 99.5205% (0.86 10.0 3.93 20.30) = 99.999% kept HN ASP- 6 - HA2 GLY 76 6.11 +/- 0.50 1.319% * 0.1059% (0.92 1.0 0.02 16.99) = 0.001% HN HIS 80 - HA2 GLY 76 12.53 +/- 0.32 0.016% * 0.1147% (0.99 1.0 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 86 14.62 +/- 1.19 0.008% * 0.0794% (0.69 1.0 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 87 14.62 +/- 1.30 0.008% * 0.0134% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 86 23.73 +/- 1.61 0.000% * 0.0733% (0.63 1.0 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 86 23.78 +/- 1.31 0.000% * 0.0688% (0.60 1.0 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 87 24.27 +/- 1.32 0.000% * 0.0116% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 87 24.62 +/- 1.39 0.000% * 0.0124% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2539 (2.60, 4.20, 45.75 ppm): 11 chemical-shift based assignments, quality = 0.963, support = 1.85, residual support = 17.9: HB3 ASP- 6 - HA1 GLY 76 4.73 +/- 0.98 66.365% * 34.4683% (0.97 1.48 16.99) = 66.700% kept HB3 ASP- 75 - HA1 GLY 76 5.85 +/- 0.27 18.499% * 60.6911% (0.96 2.65 20.06) = 32.736% kept HB3 TYR 5 - HA1 GLY 76 7.35 +/- 0.91 5.923% * 2.8271% (0.60 0.20 10.26) = 0.488% QE LYS+ 99 - HA1 GLY 76 26.97 +/- 8.69 4.749% * 0.4588% (0.96 0.02 0.02) = 0.064% QB MET 102 - HA1 GLY 76 29.90 +/- 9.98 4.201% * 0.0833% (0.17 0.02 0.02) = 0.010% HB3 HIS 80 - HA1 GLY 76 13.08 +/- 0.55 0.129% * 0.3971% (0.83 0.02 0.02) = 0.001% QG MET 18 - HA1 GLY 76 13.99 +/- 0.99 0.090% * 0.0941% (0.20 0.02 0.02) = 0.000% QB ASN 29 - HA1 GLY 76 20.10 +/- 0.88 0.009% * 0.4497% (0.94 0.02 0.02) = 0.000% HB3 ASP- 70 - HA1 GLY 76 17.29 +/- 0.71 0.026% * 0.0941% (0.20 0.02 0.02) = 0.000% HB3 ASP- 93 - HA1 GLY 76 27.07 +/- 4.37 0.002% * 0.3633% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA1 GLY 76 20.52 +/- 1.21 0.008% * 0.0733% (0.15 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.11 A, kept. Peak 2540 (2.62, 3.92, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.645, support = 2.0, residual support = 18.6: HB3 ASP- 75 - HA2 GLY 76 5.64 +/- 0.18 36.597% * 48.1126% (0.52 2.43 20.06) = 54.500% kept HB3 ASP- 6 - HA2 GLY 76 5.99 +/- 0.88 32.339% * 45.2034% (0.80 1.50 16.99) = 45.247% kept QE LYS+ 99 - HA2 GLY 76 27.53 +/- 8.81 4.992% * 0.6287% (0.83 0.02 0.02) = 0.097% QB MET 102 - HA2 GLY 76 30.53 +/- 9.95 3.509% * 0.4565% (0.60 0.02 0.02) = 0.050% HB3 TYR 5 - HA2 GLY 76 7.43 +/- 0.96 9.382% * 0.1318% (0.17 0.02 10.26) = 0.038% HB3 ASP- 93 - QA GLY 86 12.62 +/- 3.77 4.929% * 0.1447% (0.19 0.02 0.02) = 0.022% QE LYS+ 99 - QA GLY 86 18.26 +/- 5.96 1.530% * 0.4348% (0.57 0.02 0.02) = 0.021% HE3 LYS+ 32 - QA GLY 86 11.05 +/- 1.53 1.002% * 0.2947% (0.39 0.02 0.02) = 0.009% QE LYS+ 99 - QA GLY 87 18.76 +/- 6.00 2.489% * 0.0736% (0.10 0.02 0.02) = 0.006% QB ASN 29 - QA GLY 86 13.97 +/- 1.38 0.183% * 0.4516% (0.60 0.02 0.02) = 0.003% HB3 HIS 80 - HA2 GLY 76 13.63 +/- 0.48 0.183% * 0.2568% (0.34 0.02 0.02) = 0.001% HB3 ASP- 93 - QA GLY 87 12.41 +/- 3.02 1.689% * 0.0245% (0.03 0.02 0.02) = 0.001% HB3 HIS 80 - QA GLY 86 13.98 +/- 1.37 0.231% * 0.1776% (0.23 0.02 0.02) = 0.001% HB3 ASP- 70 - HA2 GLY 76 16.56 +/- 0.90 0.060% * 0.4869% (0.64 0.02 0.02) = 0.001% QB MET 102 - QA GLY 86 20.82 +/- 5.52 0.085% * 0.3158% (0.42 0.02 0.02) = 0.001% HE3 LYS+ 32 - QA GLY 87 12.48 +/- 1.18 0.352% * 0.0499% (0.07 0.02 0.02) = 0.001% QB ASN 29 - HA2 GLY 76 20.26 +/- 0.81 0.017% * 0.6529% (0.86 0.02 0.02) = 0.000% QB ASN 29 - QA GLY 87 15.23 +/- 1.10 0.098% * 0.0764% (0.10 0.02 0.02) = 0.000% HB3 HIS 80 - QA GLY 87 13.77 +/- 1.42 0.206% * 0.0300% (0.04 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA2 GLY 76 20.97 +/- 1.13 0.014% * 0.4261% (0.56 0.02 0.02) = 0.000% QB MET 102 - QA GLY 87 21.54 +/- 5.19 0.061% * 0.0534% (0.07 0.02 0.02) = 0.000% HB3 ASP- 6 - QA GLY 86 23.15 +/- 1.51 0.008% * 0.4169% (0.55 0.02 0.02) = 0.000% HB3 ASP- 70 - QA GLY 86 24.75 +/- 1.34 0.005% * 0.3368% (0.44 0.02 0.02) = 0.000% HB3 ASP- 75 - QA GLY 86 26.04 +/- 1.52 0.004% * 0.2739% (0.36 0.02 0.02) = 0.000% HB3 TYR 5 - QA GLY 86 22.58 +/- 1.59 0.009% * 0.0912% (0.12 0.02 0.02) = 0.000% HB3 ASP- 93 - HA2 GLY 76 27.59 +/- 4.46 0.003% * 0.2093% (0.28 0.02 0.02) = 0.000% HB3 ASP- 6 - QA GLY 87 24.03 +/- 1.47 0.006% * 0.0705% (0.09 0.02 0.02) = 0.000% HB3 ASP- 70 - QA GLY 87 25.05 +/- 1.30 0.005% * 0.0570% (0.08 0.02 0.02) = 0.000% HB3 ASP- 75 - QA GLY 87 26.71 +/- 1.30 0.003% * 0.0463% (0.06 0.02 0.02) = 0.000% HB3 TYR 5 - QA GLY 87 23.37 +/- 1.08 0.007% * 0.0154% (0.02 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.32 A, kept. Peak 2541 (1.27, 3.33, 37.66 ppm): 10 chemical-shift based assignments, quality = 0.71, support = 4.7, residual support = 31.0: T HG LEU 50 - QB TYR 77 2.61 +/- 0.52 81.053% * 90.3261% (0.71 10.00 4.75 31.58) = 97.981% kept HG13 ILE 79 - QB TYR 77 3.87 +/- 0.67 16.266% * 9.2702% (0.59 1.00 2.47 2.36) = 2.018% kept HB3 LYS+ 58 - QB TYR 77 5.03 +/- 1.16 2.219% * 0.0209% (0.16 1.00 0.02 21.91) = 0.001% QG LYS+ 99 - QB TYR 77 21.96 +/- 5.76 0.215% * 0.0749% (0.59 1.00 0.02 0.02) = 0.000% HG LEU 31 - QB TYR 77 8.72 +/- 0.76 0.097% * 0.0782% (0.62 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - QB TYR 77 9.04 +/- 0.58 0.078% * 0.0289% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QB TYR 77 10.18 +/- 0.53 0.032% * 0.0420% (0.33 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QB TYR 77 10.93 +/- 0.97 0.026% * 0.0457% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - QB TYR 77 12.17 +/- 1.14 0.014% * 0.0319% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 116 - QB TYR 77 49.14 +/-10.39 0.000% * 0.0812% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2542 (0.81, 3.33, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.303, support = 3.31, residual support = 32.9: T QD2 LEU 7 - QB TYR 77 2.34 +/- 0.34 99.184% * 99.2640% (0.30 10.00 3.31 32.93) = 99.999% kept QG2 ILE 79 - QB TYR 77 5.68 +/- 0.19 0.659% * 0.0671% (0.21 1.00 0.02 2.36) = 0.000% QD2 LEU 28 - QB TYR 77 8.95 +/- 1.39 0.067% * 0.1175% (0.36 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - QB TYR 77 9.67 +/- 1.53 0.032% * 0.2409% (0.74 1.00 0.02 0.02) = 0.000% HG LEU 71 - QB TYR 77 9.47 +/- 0.70 0.044% * 0.0993% (0.30 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QB TYR 77 10.93 +/- 0.97 0.011% * 0.1510% (0.46 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QB TYR 77 13.78 +/- 0.85 0.003% * 0.0602% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2543 (0.73, 3.33, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.229, support = 0.791, residual support = 10.6: T QG2 VAL 73 - QB TYR 77 3.01 +/- 0.71 74.862% * 80.9896% (0.23 10.00 0.75 11.15) = 93.863% kept QD1 ILE 79 - QB TYR 77 4.07 +/- 0.76 23.352% * 16.9437% (0.25 1.00 1.42 2.36) = 6.125% kept QG2 ILE 48 - QB TYR 77 6.65 +/- 0.60 0.991% * 0.5348% (0.56 1.00 0.02 0.02) = 0.008% QD2 LEU 35 - QB TYR 77 9.18 +/- 0.78 0.164% * 0.5845% (0.62 1.00 0.02 0.02) = 0.001% QD1 LEU 57 - QB TYR 77 8.88 +/- 0.90 0.224% * 0.2387% (0.25 1.00 0.02 0.02) = 0.001% QD1 LEU 61 - QB TYR 77 9.26 +/- 1.73 0.243% * 0.1946% (0.21 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - QB TYR 77 9.52 +/- 0.49 0.104% * 0.2387% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QB TYR 77 10.93 +/- 0.97 0.059% * 0.2756% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.92, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.252, support = 0.02, residual support = 0.02: HA GLU- 60 - QB TYR 77 9.03 +/- 1.33 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 4.30 A violated in 20 structures by 4.73 A, eliminated. Peak unassigned. Peak 2545 (6.93, 3.33, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 4.97, residual support = 81.9: O QD TYR 77 - QB TYR 77 2.18 +/- 0.06 99.965% * 99.8264% (0.70 10.0 4.97 81.90) = 100.000% kept QD TYR 22 - QB TYR 77 8.30 +/- 0.46 0.035% * 0.1053% (0.74 1.0 0.02 0.02) = 0.000% HD22 ASN 88 - QB TYR 77 19.04 +/- 2.34 0.000% * 0.0683% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2546 (7.60, 3.33, 37.66 ppm): 5 chemical-shift based assignments, quality = 0.731, support = 5.88, residual support = 81.9: O HN TYR 77 - QB TYR 77 2.05 +/- 0.09 99.537% * 99.7484% (0.73 10.0 5.88 81.90) = 100.000% kept HN ASP- 75 - QB TYR 77 5.05 +/- 0.20 0.456% * 0.0986% (0.72 1.0 0.02 7.77) = 0.000% HE21 GLN 56 - QB TYR 77 11.11 +/- 1.13 0.006% * 0.0903% (0.66 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - QB TYR 77 18.94 +/- 2.33 0.000% * 0.0451% (0.33 1.0 0.02 0.02) = 0.000% HN PHE 16 - QB TYR 77 16.13 +/- 1.20 0.000% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2547 (8.80, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.64, support = 4.61, residual support = 37.7: HN ARG+ 78 - QB TYR 77 2.80 +/- 0.17 100.000% *100.0000% (0.64 4.61 37.73) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2548 (6.93, 4.44, 57.08 ppm): 3 chemical-shift based assignments, quality = 0.906, support = 4.31, residual support = 81.9: QD TYR 77 - HA TYR 77 2.79 +/- 0.44 99.961% * 99.2003% (0.91 4.31 81.90) = 100.000% kept QD TYR 22 - HA TYR 77 10.93 +/- 0.53 0.038% * 0.4852% (0.96 0.02 0.02) = 0.000% HD22 ASN 88 - HA TYR 77 22.25 +/- 2.86 0.001% * 0.3146% (0.62 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2549 (7.62, 4.44, 57.08 ppm): 5 chemical-shift based assignments, quality = 0.732, support = 5.3, residual support = 81.9: O HN TYR 77 - HA TYR 77 2.89 +/- 0.03 99.529% * 99.6730% (0.73 10.0 5.30 81.90) = 100.000% kept HN ASP- 75 - HA TYR 77 7.18 +/- 0.21 0.431% * 0.0738% (0.54 1.0 0.02 7.77) = 0.000% HE21 GLN 56 - HA TYR 77 11.63 +/- 1.33 0.036% * 0.0536% (0.39 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA TYR 77 17.72 +/- 1.52 0.002% * 0.0791% (0.58 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA TYR 77 22.18 +/- 2.83 0.001% * 0.1204% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.80, 4.44, 57.08 ppm): 1 chemical-shift based assignment, quality = 0.831, support = 4.46, residual support = 37.7: O HN ARG+ 78 - HA TYR 77 2.37 +/- 0.06 100.000% *100.0000% (0.83 10.0 4.46 37.73) = 100.000% kept Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2551 (2.02, 5.70, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.963, support = 5.49, residual support = 73.7: HB ILE 79 - HA ARG+ 78 4.41 +/- 0.14 90.647% * 96.9739% (0.96 5.49 73.71) = 99.980% kept QB LYS+ 99 - HA ARG+ 78 22.73 +/- 6.80 1.205% * 0.3533% (0.96 0.02 0.02) = 0.005% QB MET 18 - HA ARG+ 78 9.19 +/- 0.69 1.269% * 0.3291% (0.90 0.02 0.02) = 0.005% HB2 GLU- 19 - HA ARG+ 78 7.76 +/- 1.30 3.923% * 0.0889% (0.24 0.02 0.02) = 0.004% HB ILE 9 - HA ARG+ 78 9.12 +/- 0.82 1.394% * 0.1735% (0.47 0.02 0.02) = 0.003% HG3 GLN 49 - HA ARG+ 78 9.85 +/- 0.90 0.889% * 0.1876% (0.51 0.02 0.02) = 0.002% HG3 GLU- 60 - HA ARG+ 78 13.40 +/- 1.81 0.183% * 0.3197% (0.87 0.02 0.02) = 0.001% HG3 MET 46 - HA ARG+ 78 13.49 +/- 0.96 0.119% * 0.2589% (0.71 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 78 23.77 +/- 5.67 0.094% * 0.2854% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ARG+ 78 13.88 +/- 0.90 0.102% * 0.2306% (0.63 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 78 27.68 +/- 8.15 0.057% * 0.1338% (0.36 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 78 13.79 +/- 0.98 0.104% * 0.0624% (0.17 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 78 21.72 +/- 4.01 0.015% * 0.2589% (0.71 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 78 58.90 +/-13.82 0.000% * 0.3440% (0.94 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.26 A, kept. Peak 2552 (0.82, 5.70, 53.84 ppm): 9 chemical-shift based assignments, quality = 0.311, support = 4.15, residual support = 19.9: QD2 LEU 7 - HA ARG+ 78 3.58 +/- 0.40 88.303% * 31.2670% (0.30 3.65 8.19) = 82.047% kept QG2 ILE 79 - HA ARG+ 78 5.36 +/- 0.20 9.016% * 66.9607% (0.36 6.44 73.71) = 17.941% kept QG2 ILE 9 - HA ARG+ 78 8.24 +/- 1.32 1.987% * 0.0855% (0.15 0.02 0.02) = 0.005% QG2 THR 10 - HA ARG+ 78 9.71 +/- 1.04 0.312% * 0.3515% (0.62 0.02 0.02) = 0.003% QD2 LEU 61 - HA ARG+ 78 11.56 +/- 1.25 0.115% * 0.5494% (0.96 0.02 0.02) = 0.002% QD2 LEU 28 - HA ARG+ 78 10.89 +/- 1.60 0.148% * 0.2081% (0.36 0.02 0.02) = 0.001% HG LEU 71 - HA ARG+ 78 13.36 +/- 0.85 0.042% * 0.2917% (0.51 0.02 0.02) = 0.000% QG2 VAL 39 - HA ARG+ 78 12.87 +/- 1.05 0.051% * 0.0971% (0.17 0.02 0.02) = 0.000% QG2 VAL 84 - HA ARG+ 78 14.24 +/- 0.91 0.026% * 0.1891% (0.33 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.02 A, kept. Peak 2553 (1.75, 1.45, 28.28 ppm): 27 chemical-shift based assignments, quality = 0.856, support = 4.0, residual support = 67.9: O QB ARG+ 78 - HG2 ARG+ 78 2.22 +/- 0.04 99.040% * 98.8100% (0.86 10.0 4.00 67.95) = 100.000% kept QD1 LEU 71 - HG12 ILE 79 6.50 +/- 1.31 0.284% * 0.0169% (0.15 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HG12 ILE 79 6.27 +/- 0.57 0.233% * 0.0183% (0.16 1.0 0.02 73.71) = 0.000% HB3 LEU 71 - HG12 ILE 79 6.93 +/- 0.97 0.182% * 0.0209% (0.18 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG13 ILE 9 8.97 +/- 1.11 0.032% * 0.0793% (0.69 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HG13 ILE 9 9.32 +/- 1.42 0.029% * 0.0767% (0.66 1.0 0.02 0.02) = 0.000% HG LEU 37 - HG13 ILE 9 8.21 +/- 2.04 0.123% * 0.0139% (0.12 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HG13 ILE 9 9.94 +/- 0.98 0.016% * 0.0689% (0.60 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HG13 ILE 9 11.40 +/- 2.35 0.014% * 0.0636% (0.55 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HG2 ARG+ 78 12.47 +/- 1.17 0.004% * 0.0912% (0.79 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 ARG+ 78 13.48 +/- 1.30 0.003% * 0.1129% (0.98 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 9 14.08 +/- 1.71 0.002% * 0.0788% (0.68 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG13 ILE 9 12.18 +/- 1.37 0.005% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG12 ILE 79 12.91 +/- 1.40 0.003% * 0.0210% (0.18 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG12 ILE 79 9.67 +/- 1.24 0.020% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG2 ARG+ 78 17.98 +/- 1.01 0.000% * 0.1137% (0.99 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG13 ILE 9 14.11 +/- 2.20 0.003% * 0.0123% (0.11 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HG2 ARG+ 78 19.67 +/- 1.71 0.000% * 0.1099% (0.95 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 ARG+ 78 14.99 +/- 1.69 0.001% * 0.0176% (0.15 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HG12 ILE 79 16.32 +/- 1.28 0.001% * 0.0203% (0.18 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 ARG+ 78 40.32 +/-12.30 0.000% * 0.0951% (0.82 1.0 0.02 0.02) = 0.000% HG LEU 37 - HG2 ARG+ 78 18.64 +/- 2.08 0.000% * 0.0199% (0.17 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG12 ILE 79 14.87 +/- 1.56 0.002% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG2 ARG+ 78 20.23 +/- 2.07 0.000% * 0.0254% (0.22 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG12 ILE 79 39.49 +/- 9.92 0.000% * 0.0176% (0.15 1.0 0.02 0.02) = 0.000% HG LEU 37 - HG12 ILE 79 15.54 +/- 1.46 0.001% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG13 ILE 9 37.27 +/- 9.36 0.000% * 0.0664% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2554 (2.02, 1.45, 28.28 ppm): 42 chemical-shift based assignments, quality = 0.393, support = 5.17, residual support = 169.0: O T HB ILE 9 - HG13 ILE 9 2.81 +/- 0.23 29.472% * 69.8178% (0.53 10.0 10.00 4.58 116.83) = 62.853% kept O T HB ILE 79 - HG12 ILE 79 2.51 +/- 0.25 57.436% * 20.2379% (0.15 10.0 10.00 6.38 267.50) = 35.505% kept QB MET 18 - HG13 ILE 9 3.89 +/- 1.01 10.390% * 5.0190% (0.47 1.0 1.00 1.60 37.98) = 1.593% kept T HB ILE 79 - HG13 ILE 9 6.77 +/- 1.36 1.711% * 0.7631% (0.58 1.0 10.00 0.02 0.02) = 0.040% T HB ILE 79 - HG2 ARG+ 78 6.61 +/- 0.71 0.201% * 1.0937% (0.82 1.0 10.00 0.02 73.71) = 0.007% T HB ILE 9 - HG2 ARG+ 78 9.86 +/- 1.46 0.022% * 1.0007% (0.75 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HG13 ILE 9 6.99 +/- 1.09 0.184% * 0.0819% (0.62 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 23.13 +/- 7.25 0.090% * 0.1094% (0.82 1.0 1.00 0.02 0.02) = 0.000% T HB ILE 9 - HG12 ILE 79 9.24 +/- 1.05 0.030% * 0.1852% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 23.97 +/- 6.59 0.077% * 0.0689% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 9.27 +/- 1.44 0.038% * 0.0864% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 ARG+ 78 9.06 +/- 1.88 0.050% * 0.0637% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG2 ARG+ 78 9.63 +/- 1.13 0.028% * 0.0899% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG13 ILE 9 8.35 +/- 0.84 0.045% * 0.0445% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 9.22 +/- 1.92 0.052% * 0.0364% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG12 ILE 79 9.70 +/- 1.68 0.031% * 0.0242% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG13 ILE 9 10.93 +/- 1.34 0.013% * 0.0343% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 14.17 +/- 2.13 0.003% * 0.1309% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG12 ILE 79 8.72 +/- 0.87 0.045% * 0.0067% (0.05 1.0 1.00 0.02 4.69) = 0.000% HG3 MET 46 - HG2 ARG+ 78 13.80 +/- 1.62 0.002% * 0.1239% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG12 ILE 79 11.04 +/- 1.27 0.009% * 0.0229% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG12 ILE 79 10.19 +/- 0.59 0.013% * 0.0166% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 9 15.03 +/- 2.69 0.002% * 0.0914% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG12 ILE 79 10.78 +/- 0.98 0.009% * 0.0217% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG12 ILE 79 9.66 +/- 1.26 0.021% * 0.0091% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG12 ILE 79 10.54 +/- 0.97 0.012% * 0.0118% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 13.02 +/- 1.66 0.005% * 0.0254% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 15.94 +/- 1.20 0.001% * 0.1174% (0.89 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG2 ARG+ 78 28.02 +/- 8.48 0.001% * 0.0847% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 21.90 +/- 4.66 0.001% * 0.0587% (0.44 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 19.61 +/- 4.83 0.001% * 0.0763% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG2 ARG+ 78 16.44 +/- 1.14 0.001% * 0.0491% (0.37 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 21.28 +/- 4.85 0.002% * 0.0202% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 9 18.18 +/- 3.36 0.001% * 0.0410% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 20.36 +/- 4.32 0.000% * 0.0481% (0.36 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 9 24.27 +/- 6.24 0.000% * 0.0591% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 21.79 +/- 4.38 0.000% * 0.0127% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG12 ILE 79 26.53 +/- 5.96 0.000% * 0.0157% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 19.81 +/- 3.23 0.000% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 58.58 +/-14.99 0.000% * 0.1001% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 55.49 +/-11.61 0.000% * 0.0698% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 58.08 +/-11.94 0.000% * 0.0185% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2555 (2.75, 1.45, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.383, support = 0.0198, residual support = 0.0198: HB2 TYR 5 - HG12 ILE 79 6.57 +/- 0.75 64.356% * 3.4320% (0.14 0.02 0.02) = 39.398% kept HG2 GLU- 36 - HG13 ILE 9 9.32 +/- 1.35 10.410% * 15.1860% (0.62 0.02 0.02) = 28.200% kept HB2 TYR 5 - HG2 ARG+ 78 10.97 +/- 0.56 3.375% * 18.5483% (0.75 0.02 0.02) = 11.165% kept HB2 TYR 5 - HG13 ILE 9 11.25 +/- 1.18 3.733% * 12.9407% (0.53 0.02 0.02) = 8.617% kept HB2 ASP- 6 - HG2 ARG+ 78 10.38 +/- 1.28 6.090% * 6.0519% (0.25 0.02 0.02) = 6.575% kept HB2 ASP- 6 - HG13 ILE 9 11.33 +/- 0.82 3.126% * 4.2223% (0.17 0.02 0.02) = 2.354% kept HB2 ASP- 6 - HG12 ILE 79 9.81 +/- 0.87 6.265% * 1.1198% (0.05 0.02 0.02) = 1.251% kept QB ASN 88 - HG13 ILE 9 14.70 +/- 2.50 1.096% * 4.7080% (0.19 0.02 0.02) = 0.920% kept QB ASN 88 - HG2 ARG+ 78 16.31 +/- 2.27 0.514% * 6.7481% (0.27 0.02 0.02) = 0.618% kept HG2 GLU- 36 - HG2 ARG+ 78 19.02 +/- 1.71 0.124% * 21.7666% (0.89 0.02 0.02) = 0.480% HG2 GLU- 36 - HG12 ILE 79 15.19 +/- 1.19 0.439% * 4.0275% (0.16 0.02 0.02) = 0.315% QB ASN 88 - HG12 ILE 79 15.68 +/- 1.42 0.472% * 1.2486% (0.05 0.02 0.02) = 0.105% Distance limit 4.21 A violated in 20 structures by 1.86 A, eliminated. Peak unassigned. Peak 2556 (3.10, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.229, support = 0.455, residual support = 2.92: HA VAL 73 - HG12 ILE 79 4.44 +/- 0.49 97.636% * 6.9453% (0.14 0.38 3.41) = 85.311% kept HA VAL 73 - HG2 ARG+ 78 9.46 +/- 0.71 1.279% * 90.8047% (0.75 0.91 0.12) = 14.609% kept HA VAL 73 - HG13 ILE 9 12.69 +/- 1.38 0.254% * 1.3903% (0.53 0.02 0.02) = 0.044% HB2 ASN 12 - HG13 ILE 9 12.57 +/- 1.68 0.465% * 0.3186% (0.12 0.02 0.02) = 0.019% HB2 ASN 12 - HG2 ARG+ 78 13.74 +/- 2.74 0.275% * 0.4567% (0.17 0.02 0.02) = 0.016% HB2 ASN 12 - HG12 ILE 79 14.88 +/- 1.27 0.091% * 0.0845% (0.03 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.32 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2557 (0.82, 1.13, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.575, support = 4.04, residual support = 65.4: QG2 ILE 79 - HG3 ARG+ 78 5.92 +/- 1.07 31.307% * 89.2040% (0.64 4.35 73.71) = 87.414% kept QD2 LEU 7 - HG3 ARG+ 78 5.18 +/- 0.66 49.498% * 8.0428% (0.13 1.88 8.19) = 12.461% kept QD1 ILE 9 - HG3 ARG+ 78 6.83 +/- 1.00 10.487% * 0.1580% (0.25 0.02 0.02) = 0.052% QG2 ILE 9 - HG3 ARG+ 78 8.27 +/- 1.42 5.602% * 0.2161% (0.34 0.02 0.02) = 0.038% QG2 THR 10 - HG3 ARG+ 78 9.24 +/- 1.40 1.760% * 0.4144% (0.65 0.02 0.02) = 0.023% QD2 LEU 61 - HG3 ARG+ 78 11.89 +/- 1.29 0.354% * 0.5291% (0.82 0.02 0.02) = 0.006% QG2 VAL 39 - HG3 ARG+ 78 12.51 +/- 1.84 0.299% * 0.2377% (0.37 0.02 0.02) = 0.002% QG2 VAL 84 - HG3 ARG+ 78 13.98 +/- 1.58 0.131% * 0.3842% (0.60 0.02 0.02) = 0.002% QD2 LEU 28 - HG3 ARG+ 78 11.66 +/- 1.66 0.416% * 0.1109% (0.17 0.02 0.02) = 0.001% HG LEU 71 - HG3 ARG+ 78 14.77 +/- 1.05 0.080% * 0.5072% (0.79 0.02 0.02) = 0.001% QG1 VAL 84 - HG3 ARG+ 78 15.86 +/- 1.71 0.065% * 0.1955% (0.30 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 1 structures by 0.56 A, kept. Peak 2558 (1.44, 1.13, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.885, support = 3.56, residual support = 67.9: O HG2 ARG+ 78 - HG3 ARG+ 78 1.75 +/- 0.00 99.943% * 98.9457% (0.89 10.0 1.00 3.56 67.95) = 100.000% kept HG12 ILE 79 - HG3 ARG+ 78 6.66 +/- 0.67 0.042% * 0.0246% (0.22 1.0 1.00 0.02 73.71) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 78 8.89 +/- 0.69 0.007% * 0.1101% (0.99 1.0 1.00 0.02 0.02) = 0.000% T QB ALA 13 - HG3 ARG+ 78 12.75 +/- 1.57 0.001% * 0.7137% (0.64 1.0 10.00 0.02 0.02) = 0.000% HG13 ILE 9 - HG3 ARG+ 78 9.90 +/- 1.15 0.004% * 0.1065% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - HG3 ARG+ 78 10.01 +/- 1.16 0.004% * 0.0580% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG3 ARG+ 78 17.05 +/- 1.44 0.000% * 0.0414% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2559 (1.77, 1.13, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.443, support = 3.73, residual support = 67.9: O QB ARG+ 78 - HG3 ARG+ 78 2.54 +/- 0.03 99.963% * 98.9305% (0.44 10.0 3.73 67.95) = 100.000% kept HD2 LYS+ 20 - HG3 ARG+ 78 12.28 +/- 1.11 0.010% * 0.1979% (0.89 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 ARG+ 78 11.77 +/- 1.04 0.012% * 0.1161% (0.52 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 ARG+ 78 14.54 +/- 1.68 0.004% * 0.2187% (0.98 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 ARG+ 78 12.74 +/- 0.96 0.007% * 0.0550% (0.25 1.0 0.02 0.02) = 0.000% QB GLU- 3 - HG3 ARG+ 78 15.87 +/- 0.69 0.002% * 0.1338% (0.60 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 ARG+ 78 17.84 +/- 2.18 0.001% * 0.1914% (0.86 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG3 ARG+ 78 16.80 +/- 1.01 0.001% * 0.0491% (0.22 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 ARG+ 78 40.21 +/-11.76 0.000% * 0.1074% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2560 (2.74, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 0.02: HB2 TYR 5 - HG3 ARG+ 78 9.80 +/- 0.73 96.666% * 59.8688% (0.95 0.02 0.02) = 97.740% kept HG2 GLU- 36 - HG3 ARG+ 78 18.12 +/- 1.71 3.334% * 40.1312% (0.64 0.02 0.02) = 2.260% kept Distance limit 4.16 A violated in 20 structures by 5.58 A, eliminated. Peak unassigned. Peak 2561 (3.11, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.91, support = 0.02, residual support = 0.118: HA VAL 73 - HG3 ARG+ 78 8.71 +/- 0.47 75.808% * 84.6403% (0.95 0.02 0.12) = 94.526% kept HB2 PHE 16 - HG3 ARG+ 78 11.36 +/- 2.12 24.192% * 15.3597% (0.17 0.02 0.02) = 5.474% kept Distance limit 4.21 A violated in 20 structures by 3.99 A, eliminated. Peak unassigned. Peak 2562 (8.11, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 3.02, residual support = 9.13: HN GLU- 8 - HA ARG+ 78 2.86 +/- 0.59 99.948% * 97.1055% (0.87 3.02 9.13) = 100.000% kept HN LEU 71 - HA ARG+ 78 12.95 +/- 0.55 0.022% * 0.3768% (0.51 0.02 0.02) = 0.000% HN THR 106 - HA ARG+ 78 38.51 +/-11.67 0.008% * 0.5473% (0.74 0.02 0.02) = 0.000% HN GLY 25 - HA ARG+ 78 14.92 +/- 0.54 0.009% * 0.4054% (0.55 0.02 0.02) = 0.000% HN TYR 100 - HA ARG+ 78 26.52 +/- 7.49 0.011% * 0.1594% (0.22 0.02 0.02) = 0.000% HN THR 2 - HA ARG+ 78 19.57 +/- 1.30 0.002% * 0.6911% (0.94 0.02 0.02) = 0.000% HN LYS+ 119 - HA ARG+ 78 71.14 +/-15.23 0.000% * 0.7145% (0.97 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.03 A, kept. Peak 2563 (9.18, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.778, support = 7.43, residual support = 73.7: O HN ILE 79 - HA ARG+ 78 2.23 +/- 0.01 100.000% *100.0000% (0.78 10.0 7.43 73.71) = 100.000% kept Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2564 (8.80, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.812, support = 6.05, residual support = 67.9: O HN ARG+ 78 - HA ARG+ 78 2.90 +/- 0.01 100.000% *100.0000% (0.81 10.0 6.05 67.95) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2565 (8.79, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.559, support = 5.19, residual support = 67.9: O HN ARG+ 78 - QB ARG+ 78 2.38 +/- 0.14 99.999% * 99.9811% (0.56 10.0 5.19 67.95) = 100.000% kept HN ARG+ 78 - HB3 LYS+ 66 16.17 +/- 1.95 0.001% * 0.0189% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2566 (9.18, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 6.37, residual support = 73.7: HN ILE 79 - QB ARG+ 78 3.68 +/- 0.22 99.966% * 99.9408% (0.79 6.37 73.71) = 100.000% kept HN ILE 79 - HB3 LYS+ 66 15.16 +/- 2.09 0.034% * 0.0592% (0.15 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2567 (7.38, 1.45, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.293, support = 0.02, residual support = 0.02: QE PHE 16 - HG13 ILE 9 8.97 +/- 1.18 52.939% * 8.9631% (0.26 0.02 0.02) = 52.774% kept QE PHE 16 - HG2 ARG+ 78 12.82 +/- 1.72 10.460% * 12.8470% (0.37 0.02 0.02) = 14.946% kept HD22 ASN 12 - HG13 ILE 9 12.27 +/- 2.29 13.086% * 8.1463% (0.23 0.02 0.02) = 11.856% kept HN LYS+ 66 - HG12 ILE 79 11.70 +/- 0.85 11.205% * 5.2904% (0.15 0.02 0.02) = 6.593% kept HD22 ASN 12 - HG2 ARG+ 78 14.07 +/- 2.04 4.639% * 11.6763% (0.34 0.02 0.02) = 6.025% kept HN LYS+ 66 - HG13 ILE 9 16.27 +/- 1.68 2.072% * 19.9477% (0.58 0.02 0.02) = 4.596% kept HN LYS+ 66 - HG2 ARG+ 78 18.80 +/- 1.17 0.616% * 28.5916% (0.82 0.02 0.02) = 1.959% kept HD22 ASN 12 - HG12 ILE 79 14.68 +/- 1.85 2.769% * 2.1605% (0.06 0.02 0.02) = 0.665% kept QE PHE 16 - HG12 ILE 79 15.22 +/- 0.87 2.213% * 2.3771% (0.07 0.02 0.02) = 0.585% kept Distance limit 4.80 A violated in 20 structures by 3.03 A, eliminated. Peak unassigned. Peak 2568 (9.18, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.578, support = 6.98, residual support = 137.3: HN ILE 79 - HG2 ARG+ 78 4.49 +/- 0.61 30.422% * 79.6747% (0.79 6.58 73.71) = 66.996% kept HN ILE 79 - HG12 ILE 79 3.76 +/- 0.33 68.007% * 17.4923% (0.15 7.81 267.50) = 32.881% kept HN ILE 79 - HG13 ILE 9 7.84 +/- 1.09 1.572% * 2.8330% (0.55 0.34 0.02) = 0.123% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2569 (9.46, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 5.79, residual support = 62.8: HN THR 10 - HG13 ILE 9 4.36 +/- 0.69 86.135% * 99.1557% (0.68 5.79 62.77) = 99.967% kept HN THR 10 - HG2 ARG+ 78 9.55 +/- 1.78 4.262% * 0.4911% (0.97 0.02 0.02) = 0.025% HN LYS+ 58 - HG2 ARG+ 78 9.06 +/- 1.29 2.775% * 0.1393% (0.27 0.02 0.02) = 0.005% HN THR 10 - HG12 ILE 79 8.19 +/- 0.74 2.982% * 0.0909% (0.18 0.02 0.12) = 0.003% HN LYS+ 58 - HG12 ILE 79 7.91 +/- 0.97 3.770% * 0.0258% (0.05 0.02 0.02) = 0.001% HN LYS+ 58 - HG13 ILE 9 15.47 +/- 1.36 0.076% * 0.0972% (0.19 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.15 A, kept. Peak 2570 (7.37, 1.13, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.567, support = 0.02, residual support = 0.02: QE PHE 16 - HG3 ARG+ 78 12.62 +/- 1.48 50.243% * 31.3694% (0.60 0.02 0.02) = 57.932% kept HD22 ASN 12 - HG3 ARG+ 78 14.15 +/- 1.88 28.543% * 29.2812% (0.56 0.02 0.02) = 30.720% kept HN LYS+ 66 - HG3 ARG+ 78 17.97 +/- 1.02 5.962% * 31.3694% (0.60 0.02 0.02) = 6.874% kept HN VAL 38 - HG3 ARG+ 78 15.50 +/- 1.80 15.252% * 7.9800% (0.15 0.02 0.02) = 4.474% kept Distance limit 4.85 A violated in 20 structures by 6.16 A, eliminated. Peak unassigned. Peak 2571 (9.19, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.968, support = 6.34, residual support = 73.7: HN ILE 79 - HG3 ARG+ 78 3.41 +/- 0.84 100.000% *100.0000% (0.97 6.34 73.71) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.03 A, kept. Peak 2572 (1.09, 0.83, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.449, support = 3.15, residual support = 23.6: QB ALA 81 - QG2 ILE 79 3.23 +/- 0.32 35.153% * 5.5453% (0.36 1.00 3.79 18.47) = 36.436% kept T QG2 THR 10 - QG2 ILE 79 5.52 +/- 0.83 2.147% * 70.2696% (0.89 10.00 1.93 0.12) = 28.195% kept T QG2 THR 10 - QG2 ILE 9 4.08 +/- 0.59 9.842% * 14.2663% (0.17 10.00 3.98 62.77) = 26.244% kept QB ALA 81 - QG2 ILE 9 3.57 +/- 1.09 32.256% * 0.7701% (0.07 1.00 2.69 4.43) = 4.643% kept QG2 THR 11 - QG2 ILE 9 4.33 +/- 1.08 12.490% * 0.7407% (0.14 1.00 1.27 1.54) = 1.729% kept QG2 THR 11 - QG2 ILE 79 6.01 +/- 1.17 2.097% * 3.0261% (0.72 1.00 1.02 0.02) = 1.186% kept HG3 LYS+ 32 - QG2 ILE 79 6.17 +/- 1.06 1.194% * 4.7152% (0.89 1.00 1.28 0.39) = 1.052% kept HG3 LYS+ 20 - QG2 ILE 9 4.96 +/- 0.58 4.570% * 0.6018% (0.12 1.00 1.22 26.00) = 0.514% kept HG3 LYS+ 20 - QG2 ILE 79 8.12 +/- 0.85 0.129% * 0.0504% (0.61 1.00 0.02 0.02) = 0.001% HG3 LYS+ 32 - QG2 ILE 9 8.14 +/- 1.17 0.124% * 0.0144% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.08, 2.02, 39.28 ppm): 14 chemical-shift based assignments, quality = 0.384, support = 2.82, residual support = 26.1: T QG2 THR 10 - HB ILE 9 5.79 +/- 0.73 5.668% * 34.6770% (0.36 10.00 5.80 62.77) = 29.880% kept T QG2 THR 11 - HB ILE 9 4.87 +/- 0.72 22.036% * 5.9243% (0.11 10.00 1.17 1.54) = 19.845% kept QB ALA 81 - HB ILE 79 5.31 +/- 0.41 9.803% * 11.3384% (0.86 1.00 2.76 18.47) = 16.897% kept T HG3 LYS+ 20 - HB ILE 9 4.72 +/- 0.81 27.979% * 3.0817% (0.08 10.00 0.86 26.00) = 13.107% kept QB ALA 81 - HB ILE 9 5.14 +/- 1.39 22.686% * 3.0546% (0.33 1.00 1.94 4.43) = 10.534% kept T QG2 THR 10 - HB ILE 79 7.75 +/- 0.95 1.070% * 33.9171% (0.95 10.00 0.75 0.12) = 5.518% kept T QG2 THR 11 - HB ILE 79 7.53 +/- 1.48 3.582% * 7.6665% (0.28 10.00 0.58 0.02) = 4.175% kept HB3 LEU 50 - HB ILE 79 6.25 +/- 0.93 5.649% * 0.0323% (0.34 1.00 0.02 9.28) = 0.028% T HG3 LYS+ 20 - HB ILE 79 8.84 +/- 1.02 0.408% * 0.1873% (0.20 10.00 0.02 0.02) = 0.012% HG3 LYS+ 32 - HB ILE 79 9.31 +/- 1.24 0.482% * 0.0461% (0.48 1.00 0.02 0.39) = 0.003% QD2 LEU 71 - HB ILE 79 8.90 +/- 0.84 0.443% * 0.0323% (0.34 1.00 0.02 0.02) = 0.002% HG3 LYS+ 32 - HB ILE 9 11.00 +/- 1.65 0.117% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB3 LEU 50 - HB ILE 9 12.79 +/- 1.19 0.043% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 9 13.56 +/- 1.93 0.033% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.47, 0.83, 59.02 ppm): 12 chemical-shift based assignments, quality = 0.834, support = 6.33, residual support = 247.2: O T HG12 ILE 79 - QG2 ILE 79 2.70 +/- 0.29 33.720% * 82.0404% (0.94 10.0 10.00 6.64 267.50) = 87.190% kept O T HG13 ILE 9 - QG2 ILE 9 2.37 +/- 0.38 62.842% * 6.0329% (0.07 10.0 10.00 4.46 116.83) = 11.949% kept T HG13 ILE 9 - QG2 ILE 79 5.64 +/- 1.20 2.644% * 10.2447% (0.36 1.0 10.00 0.66 0.02) = 0.854% kept T HB3 LYS+ 58 - QG2 ILE 79 7.42 +/- 0.75 0.086% * 0.8100% (0.93 1.0 10.00 0.02 0.02) = 0.002% T HG2 ARG+ 78 - QG2 ILE 79 6.63 +/- 0.88 0.171% * 0.4002% (0.46 1.0 10.00 0.02 73.71) = 0.002% T HG12 ILE 79 - QG2 ILE 9 7.59 +/- 1.70 0.425% * 0.1604% (0.18 1.0 10.00 0.02 0.02) = 0.002% T HG2 ARG+ 78 - QG2 ILE 9 8.89 +/- 1.39 0.040% * 0.0782% (0.09 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 58 - QG2 ILE 9 12.71 +/- 1.66 0.006% * 0.1584% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 79 10.56 +/- 0.73 0.009% * 0.0499% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - QG2 ILE 79 9.69 +/- 0.86 0.014% * 0.0127% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 9 9.91 +/- 0.79 0.017% * 0.0097% (0.11 1.0 1.00 0.02 1.31) = 0.000% QG LYS+ 33 - QG2 ILE 9 8.63 +/- 0.56 0.027% * 0.0025% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2575 (2.02, 0.83, 59.02 ppm): 28 chemical-shift based assignments, quality = 0.754, support = 6.32, residual support = 240.1: O T HB ILE 79 - QG2 ILE 79 2.12 +/- 0.01 40.600% * 74.8058% (0.87 10.0 10.00 6.70 267.50) = 84.038% kept O T HB ILE 9 - QG2 ILE 9 2.11 +/- 0.02 41.313% * 10.2486% (0.12 10.0 10.00 4.92 116.83) = 11.716% kept T QB MET 18 - QG2 ILE 9 3.27 +/- 1.13 12.025% * 12.6857% (0.15 1.0 10.00 2.76 37.98) = 4.221% kept T HB ILE 79 - QG2 ILE 9 5.94 +/- 1.85 5.354% * 0.1462% (0.17 1.0 10.00 0.02 0.02) = 0.022% T HB ILE 9 - QG2 ILE 79 5.98 +/- 1.12 0.183% * 0.5242% (0.61 1.0 10.00 0.02 0.02) = 0.003% T QB MET 18 - QG2 ILE 79 7.26 +/- 0.55 0.028% * 0.6489% (0.76 1.0 10.00 0.02 0.02) = 0.001% HG3 GLU- 60 - QG2 ILE 79 7.37 +/- 1.99 0.091% * 0.0794% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 79 6.04 +/- 0.89 0.130% * 0.0304% (0.36 1.0 1.00 0.02 4.69) = 0.000% HG3 MET 46 - QG2 ILE 79 6.71 +/- 0.92 0.055% * 0.0703% (0.82 1.0 1.00 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 79 8.24 +/- 0.98 0.015% * 0.2253% (0.26 1.0 10.00 0.02 0.02) = 0.000% HG3 MET 46 - QG2 ILE 9 6.62 +/- 1.08 0.082% * 0.0137% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 ILE 79 7.92 +/- 0.59 0.017% * 0.0649% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG2 ILE 9 6.78 +/- 0.80 0.060% * 0.0127% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 79 9.04 +/- 0.96 0.009% * 0.0304% (0.36 1.0 1.00 0.02 0.02) = 0.000% T HB3 MET 26 - QG2 ILE 9 10.17 +/- 1.35 0.005% * 0.0440% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 9 8.00 +/- 0.53 0.015% * 0.0059% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 9 10.00 +/- 1.78 0.010% * 0.0059% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 79 16.69 +/- 3.60 0.001% * 0.0748% (0.87 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 9 12.13 +/- 2.68 0.003% * 0.0155% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 79 15.22 +/- 2.41 0.000% * 0.0459% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 79 16.83 +/- 3.18 0.000% * 0.0524% (0.61 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 9 16.23 +/- 4.01 0.001% * 0.0146% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 9 14.79 +/- 3.03 0.001% * 0.0090% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 79 21.10 +/- 4.58 0.000% * 0.0426% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 9 16.64 +/- 3.63 0.000% * 0.0102% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 9 20.15 +/- 5.36 0.000% * 0.0083% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 79 47.36 +/- 9.53 0.000% * 0.0703% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 9 46.07 +/- 9.85 0.000% * 0.0137% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2576 (1.82, 0.83, 59.02 ppm): 16 chemical-shift based assignments, quality = 0.604, support = 2.39, residual support = 7.88: T HB2 LEU 50 - QG2 ILE 79 4.78 +/- 0.80 8.849% * 70.2586% (0.69 10.00 2.57 9.28) = 82.943% kept HB2 LEU 35 - QG2 ILE 9 3.34 +/- 1.27 46.696% * 1.5046% (0.18 1.00 1.61 1.23) = 9.373% kept HG LEU 35 - QG2 ILE 9 3.68 +/- 1.03 25.584% * 1.5281% (0.18 1.00 1.63 1.23) = 5.216% kept HG2 LYS+ 32 - QG2 ILE 79 6.79 +/- 1.04 1.020% * 5.0061% (0.79 1.00 1.24 0.39) = 0.681% kept QB LYS+ 32 - QG2 ILE 79 4.91 +/- 1.06 5.966% * 0.8283% (0.19 1.00 0.87 0.39) = 0.659% kept T HB VAL 82 - QG2 ILE 79 7.89 +/- 0.71 0.294% * 16.1639% (0.19 10.00 1.69 0.02) = 0.634% kept T HB VAL 82 - QG2 ILE 9 8.46 +/- 1.18 0.789% * 3.3042% (0.04 10.00 1.77 0.02) = 0.348% T HB3 MET 46 - QG2 ILE 79 7.12 +/- 0.58 0.415% * 0.8677% (0.85 10.00 0.02 0.02) = 0.048% HG LEU 35 - QG2 ILE 79 4.99 +/- 0.92 3.104% * 0.0959% (0.94 1.00 0.02 0.02) = 0.040% T HB3 MET 46 - QG2 ILE 9 6.59 +/- 0.81 1.327% * 0.1696% (0.17 10.00 0.02 0.02) = 0.030% HB2 LEU 35 - QG2 ILE 79 5.69 +/- 0.85 1.608% * 0.0959% (0.94 1.00 0.02 0.02) = 0.021% T HB2 LEU 50 - QG2 ILE 9 10.41 +/- 2.09 0.215% * 0.1374% (0.13 10.00 0.02 0.02) = 0.004% QB LYS+ 32 - QG2 ILE 9 5.93 +/- 0.82 2.877% * 0.0037% (0.04 1.00 0.02 0.02) = 0.001% HG2 LYS+ 32 - QG2 ILE 9 7.98 +/- 0.80 0.352% * 0.0158% (0.15 1.00 0.02 0.02) = 0.001% HG3 PRO 17 - QG2 ILE 79 8.81 +/- 1.32 0.317% * 0.0169% (0.17 1.00 0.02 0.02) = 0.001% HG3 PRO 17 - QG2 ILE 9 7.50 +/- 1.08 0.588% * 0.0033% (0.03 1.00 0.02 0.20) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2577 (4.85, 0.83, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.935, support = 6.82, residual support = 266.9: O T HA ILE 79 - QG2 ILE 79 2.60 +/- 0.17 87.811% * 96.5912% (0.94 10.0 10.00 6.84 267.50) = 99.762% kept HA THR 10 - QG2 ILE 9 4.24 +/- 0.61 6.758% * 2.9099% (0.17 1.0 1.00 3.41 62.77) = 0.231% HA THR 10 - QG2 ILE 79 5.24 +/- 1.17 3.854% * 0.0874% (0.85 1.0 1.00 0.02 0.12) = 0.004% T HA ILE 79 - QG2 ILE 9 7.45 +/- 1.72 1.185% * 0.1888% (0.18 1.0 10.00 0.02 0.02) = 0.003% HA ASP- 83 - QG2 ILE 79 9.31 +/- 0.27 0.045% * 0.0552% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 9 8.56 +/- 1.15 0.178% * 0.0085% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 79 9.86 +/- 0.78 0.033% * 0.0437% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - QG2 ILE 9 8.45 +/- 0.87 0.130% * 0.0108% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 79 13.54 +/- 1.03 0.005% * 0.0874% (0.85 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - QG2 ILE 9 17.66 +/- 2.24 0.001% * 0.0171% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2578 (5.22, 0.83, 59.02 ppm): 6 chemical-shift based assignments, quality = 0.637, support = 2.24, residual support = 16.1: T HA ALA 81 - QG2 ILE 79 4.28 +/- 0.15 47.027% * 65.8798% (0.57 10.00 1.81 18.47) = 75.487% kept HA LEU 50 - QG2 ILE 79 4.46 +/- 0.54 37.598% * 23.2169% (0.94 1.00 3.88 9.28) = 21.269% kept T HA ALA 81 - QG2 ILE 9 6.06 +/- 1.37 12.964% * 10.2260% (0.11 10.00 1.44 4.43) = 3.230% kept T HA TYR 22 - QG2 ILE 79 8.55 +/- 0.62 0.925% * 0.3706% (0.29 10.00 0.02 0.02) = 0.008% T HA LEU 50 - QG2 ILE 9 9.50 +/- 1.81 0.752% * 0.2342% (0.18 10.00 0.02 0.02) = 0.004% T HA TYR 22 - QG2 ILE 9 8.96 +/- 1.07 0.734% * 0.0724% (0.06 10.00 0.02 7.90) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2579 (5.52, 0.83, 59.02 ppm): 2 chemical-shift based assignments, quality = 0.221, support = 4.42, residual support = 104.7: O T HA ILE 9 - QG2 ILE 9 2.50 +/- 0.25 92.557% * 40.8717% (0.15 10.0 10.00 4.86 116.83) = 89.579% kept T HA ILE 9 - QG2 ILE 79 4.01 +/- 0.68 7.443% * 59.1283% (0.79 1.0 10.00 0.57 0.02) = 10.421% kept Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2582 (4.85, 2.02, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.932, support = 6.65, residual support = 267.5: O T HA ILE 79 - HB ILE 79 2.98 +/- 0.07 95.676% * 98.5633% (0.93 10.0 10.00 6.65 267.50) = 99.996% kept HA THR 10 - HB ILE 9 5.49 +/- 0.55 3.239% * 0.0533% (0.50 1.0 1.00 0.02 62.77) = 0.002% T HA ILE 79 - HB ILE 9 9.01 +/- 1.14 0.213% * 0.5892% (0.56 1.0 10.00 0.02 0.02) = 0.001% HA THR 10 - HB ILE 79 7.29 +/- 0.98 0.721% * 0.0892% (0.84 1.0 1.00 0.02 0.12) = 0.001% T HA ASN 12 - HB ILE 79 12.92 +/- 0.89 0.016% * 0.4458% (0.42 1.0 10.00 0.02 0.02) = 0.000% HA ASN 12 - HB ILE 9 10.54 +/- 1.12 0.067% * 0.0267% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HB ILE 9 11.37 +/- 1.45 0.046% * 0.0337% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HB ILE 79 13.09 +/- 0.39 0.014% * 0.0563% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB ILE 79 15.39 +/- 1.36 0.007% * 0.0892% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB ILE 9 20.67 +/- 2.09 0.001% * 0.0533% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2583 (2.03, 1.47, 27.95 ppm): 36 chemical-shift based assignments, quality = 0.836, support = 6.3, residual support = 262.1: O T HB ILE 79 - HG12 ILE 79 2.51 +/- 0.25 57.515% * 91.1573% (0.86 10.0 10.00 6.38 267.50) = 96.725% kept O T HB ILE 9 - HG13 ILE 9 2.81 +/- 0.23 29.512% * 5.2641% (0.05 10.0 10.00 4.58 116.83) = 2.866% kept QB MET 18 - HG13 ILE 9 3.89 +/- 1.01 10.401% * 2.0853% (0.25 1.0 1.00 1.60 37.98) = 0.400% T HB ILE 79 - HG13 ILE 9 6.77 +/- 1.36 1.714% * 0.2386% (0.23 1.0 10.00 0.02 0.02) = 0.008% T HB ILE 79 - HG2 ARG+ 78 6.61 +/- 0.71 0.202% * 0.0872% (0.08 1.0 10.00 0.02 73.71) = 0.000% T HB ILE 9 - HG12 ILE 79 9.24 +/- 1.05 0.030% * 0.2012% (0.19 1.0 10.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG12 ILE 79 8.72 +/- 0.87 0.045% * 0.0882% (0.83 1.0 1.00 0.02 4.69) = 0.000% HG3 GLU- 60 - HG12 ILE 79 9.70 +/- 1.68 0.032% * 0.0575% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 9 6.99 +/- 1.09 0.184% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG12 ILE 79 10.19 +/- 0.59 0.013% * 0.0996% (0.94 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 23.13 +/- 7.25 0.091% * 0.0087% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 23.97 +/- 6.59 0.077% * 0.0097% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 9.22 +/- 1.92 0.052% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HB ILE 9 - HG2 ARG+ 78 9.86 +/- 1.46 0.022% * 0.0192% (0.02 1.0 10.00 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 9.27 +/- 1.44 0.038% * 0.0100% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG12 ILE 79 11.04 +/- 1.27 0.009% * 0.0381% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG12 ILE 79 10.78 +/- 0.98 0.009% * 0.0314% (0.30 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG2 ARG+ 78 9.63 +/- 1.13 0.028% * 0.0095% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 21.28 +/- 4.85 0.002% * 0.0912% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 13.02 +/- 1.66 0.005% * 0.0231% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 21.79 +/- 4.38 0.000% * 0.1014% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG12 ILE 79 13.62 +/- 1.14 0.003% * 0.0138% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 9 15.03 +/- 2.69 0.002% * 0.0151% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 19.81 +/- 3.23 0.000% * 0.0996% (0.94 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 9 18.18 +/- 3.36 0.001% * 0.0261% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 19.61 +/- 4.83 0.001% * 0.0239% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 14.17 +/- 2.13 0.003% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 20.36 +/- 4.32 0.000% * 0.0265% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 21.90 +/- 4.66 0.001% * 0.0095% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG2 ARG+ 78 13.80 +/- 1.62 0.002% * 0.0036% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 ARG+ 78 12.39 +/- 1.84 0.007% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 15.94 +/- 1.20 0.001% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG13 ILE 9 20.61 +/- 1.97 0.000% * 0.0036% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 58.08 +/-11.94 0.000% * 0.0962% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 55.49 +/-11.61 0.000% * 0.0252% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 58.58 +/-14.99 0.000% * 0.0092% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2584 (0.84, 1.47, 27.95 ppm): 36 chemical-shift based assignments, quality = 0.464, support = 5.35, residual support = 172.0: O T QG2 ILE 79 - HG12 ILE 79 2.70 +/- 0.29 12.430% * 58.1249% (0.83 10.0 10.00 6.64 267.50) = 37.001% kept O T QD1 ILE 9 - HG13 ILE 9 2.15 +/- 0.01 40.885% * 17.1889% (0.25 10.0 10.00 4.75 116.83) = 35.989% kept O T QG2 ILE 9 - HG13 ILE 9 2.37 +/- 0.38 29.551% * 17.5361% (0.25 10.0 10.00 4.46 116.83) = 26.538% kept T QG2 ILE 79 - HG13 ILE 9 5.64 +/- 1.20 1.737% * 5.0499% (0.22 1.0 10.00 0.66 0.02) = 0.449% QD1 LEU 7 - HG12 ILE 79 3.30 +/- 0.94 13.151% * 0.0149% (0.21 1.0 1.00 0.02 0.02) = 0.010% T QD1 ILE 9 - HG12 ILE 79 6.13 +/- 0.90 0.152% * 0.6568% (0.94 1.0 10.00 0.02 0.02) = 0.005% T QG2 ILE 9 - HG12 ILE 79 7.59 +/- 1.70 0.147% * 0.6701% (0.96 1.0 10.00 0.02 0.02) = 0.005% QD1 LEU 50 - HG12 ILE 79 4.21 +/- 0.71 1.215% * 0.0275% (0.40 1.0 1.00 0.02 9.28) = 0.002% QD1 LEU 68 - HG12 ILE 79 5.33 +/- 0.83 0.259% * 0.0537% (0.77 1.0 1.00 0.02 0.02) = 0.001% T QG2 ILE 79 - HG2 ARG+ 78 6.63 +/- 0.88 0.067% * 0.0556% (0.08 1.0 10.00 0.02 73.71) = 0.000% T QD1 ILE 9 - HG2 ARG+ 78 7.70 +/- 1.10 0.032% * 0.0628% (0.09 1.0 10.00 0.02 0.02) = 0.000% T QG2 ILE 9 - HG2 ARG+ 78 8.89 +/- 1.39 0.017% * 0.0641% (0.09 1.0 10.00 0.02 0.02) = 0.000% HG LEU 71 - HG12 ILE 79 8.59 +/- 1.07 0.016% * 0.0487% (0.70 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 9 6.53 +/- 0.52 0.061% * 0.0126% (0.18 1.0 1.00 0.02 62.77) = 0.000% QG2 VAL 39 - HG13 ILE 9 7.15 +/- 0.89 0.042% * 0.0175% (0.25 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG13 ILE 9 7.10 +/- 1.40 0.055% * 0.0127% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG12 ILE 79 9.07 +/- 0.98 0.011% * 0.0480% (0.69 1.0 1.00 0.02 0.12) = 0.000% QD1 LEU 68 - HG13 ILE 9 8.15 +/- 1.22 0.024% * 0.0140% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HG13 ILE 9 6.78 +/- 0.99 0.077% * 0.0039% (0.06 1.0 1.00 0.02 0.91) = 0.000% QG2 VAL 39 - HG12 ILE 79 12.18 +/- 0.94 0.001% * 0.0669% (0.96 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HG12 ILE 79 12.07 +/- 0.80 0.001% * 0.0601% (0.86 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 ARG+ 78 7.50 +/- 0.84 0.029% * 0.0026% (0.04 1.0 1.00 0.02 11.00) = 0.000% QG2 THR 10 - HG2 ARG+ 78 9.49 +/- 1.50 0.011% * 0.0046% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG12 ILE 79 13.80 +/- 0.86 0.001% * 0.0669% (0.96 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG12 ILE 79 13.51 +/- 1.20 0.001% * 0.0487% (0.70 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HG13 ILE 9 11.98 +/- 0.99 0.002% * 0.0157% (0.23 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HG2 ARG+ 78 7.91 +/- 0.41 0.017% * 0.0014% (0.02 1.0 1.00 0.02 8.19) = 0.000% QD1 LEU 68 - HG2 ARG+ 78 10.69 +/- 0.87 0.003% * 0.0051% (0.07 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HG13 ILE 9 11.35 +/- 0.96 0.002% * 0.0072% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG13 ILE 9 13.41 +/- 1.23 0.001% * 0.0175% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 ARG+ 78 12.88 +/- 1.74 0.001% * 0.0064% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 9 14.79 +/- 1.81 0.001% * 0.0127% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 ARG+ 78 14.11 +/- 1.47 0.001% * 0.0057% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 ARG+ 78 15.99 +/- 1.56 0.000% * 0.0064% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 78 15.58 +/- 1.34 0.000% * 0.0047% (0.07 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG2 ARG+ 78 15.84 +/- 1.73 0.000% * 0.0047% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 2585 (0.72, 1.47, 27.95 ppm): 24 chemical-shift based assignments, quality = 0.728, support = 6.01, residual support = 251.4: O T QD1 ILE 79 - HG12 ILE 79 2.15 +/- 0.01 35.788% * 90.2478% (0.73 10.0 10.00 6.28 267.50) = 93.927% kept QG2 VAL 73 - HG12 ILE 79 2.63 +/- 0.69 21.969% * 8.2787% (0.70 1.0 1.00 1.93 3.41) = 5.289% kept QD2 LEU 35 - HG13 ILE 9 2.36 +/- 0.78 40.722% * 0.6594% (0.10 1.0 1.00 1.04 1.23) = 0.781% kept T QD1 ILE 79 - HG13 ILE 9 7.84 +/- 1.46 0.186% * 0.2362% (0.19 1.0 10.00 0.02 0.02) = 0.001% QG2 ILE 48 - HG12 ILE 79 4.15 +/- 0.57 1.003% * 0.0403% (0.33 1.0 1.00 0.02 0.02) = 0.001% T QD1 ILE 79 - HG2 ARG+ 78 6.92 +/- 0.89 0.046% * 0.0863% (0.07 1.0 10.00 0.02 73.71) = 0.000% QD2 LEU 35 - HG12 ILE 79 7.01 +/- 1.37 0.063% * 0.0485% (0.40 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HG12 ILE 79 8.98 +/- 0.81 0.009% * 0.0902% (0.73 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG13 ILE 9 8.26 +/- 1.62 0.055% * 0.0105% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 9 6.53 +/- 0.52 0.051% * 0.0113% (0.09 1.0 1.00 0.02 62.77) = 0.000% QG2 VAL 73 - HG13 ILE 9 8.65 +/- 1.27 0.018% * 0.0224% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG12 ILE 79 9.07 +/- 0.98 0.008% * 0.0432% (0.35 1.0 1.00 0.02 0.12) = 0.000% QD1 LEU 57 - HG2 ARG+ 78 10.26 +/- 1.80 0.022% * 0.0086% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG12 ILE 79 11.19 +/- 0.69 0.002% * 0.0902% (0.73 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 ARG+ 78 7.81 +/- 0.89 0.019% * 0.0082% (0.07 1.0 1.00 0.02 0.12) = 0.000% QG1 VAL 82 - HG12 ILE 79 10.42 +/- 0.61 0.003% * 0.0364% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 ARG+ 78 8.68 +/- 1.05 0.012% * 0.0039% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 78 9.49 +/- 1.50 0.010% * 0.0041% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG13 ILE 9 10.69 +/- 1.21 0.003% * 0.0095% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG13 ILE 9 12.11 +/- 0.70 0.001% * 0.0236% (0.19 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HG2 ARG+ 78 9.81 +/- 1.24 0.005% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HG13 ILE 9 14.02 +/- 1.64 0.001% * 0.0236% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG2 ARG+ 78 10.77 +/- 1.38 0.003% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 ARG+ 78 14.31 +/- 0.86 0.000% * 0.0086% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2586 (4.86, 0.71, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.42, residual support = 267.5: T HA ILE 79 - QD1 ILE 79 2.50 +/- 0.66 99.459% * 99.7149% (0.95 10.00 6.42 267.50) = 100.000% kept HA THR 10 - QD1 ILE 79 7.54 +/- 1.04 0.465% * 0.0682% (0.65 1.00 0.02 0.12) = 0.000% HA ASP- 83 - QD1 ILE 79 11.21 +/- 0.66 0.039% * 0.0880% (0.84 1.00 0.02 0.02) = 0.000% HA ASP- 54 - QD1 ILE 79 12.18 +/- 1.14 0.015% * 0.1054% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 12 - QD1 ILE 79 11.90 +/- 0.71 0.022% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 A, kept. Peak 2587 (5.21, 0.71, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.642, support = 3.85, residual support = 9.37: HA LEU 50 - QD1 ILE 79 3.32 +/- 1.04 90.604% * 91.3816% (0.65 3.87 9.28) = 99.031% kept HA ALA 81 - QD1 ILE 79 6.14 +/- 0.58 9.396% * 8.6184% (0.18 1.35 18.47) = 0.969% kept Distance limit 4.18 A violated in 0 structures by 0.05 A, kept. Peak 2588 (4.87, 1.28, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.468, support = 6.47, residual support = 267.5: O T HA ILE 79 - HG13 ILE 79 2.92 +/- 0.44 98.817% * 99.5647% (0.47 10.0 10.00 6.47 267.50) = 99.999% kept HA GLU- 60 - HG13 ILE 79 8.10 +/- 1.52 0.952% * 0.0569% (0.27 1.0 1.00 0.02 0.02) = 0.001% HA THR 10 - HG13 ILE 79 9.21 +/- 1.00 0.211% * 0.0405% (0.19 1.0 1.00 0.02 0.12) = 0.000% HA ASP- 83 - HG13 ILE 79 14.52 +/- 0.69 0.008% * 0.1974% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HG13 ILE 79 14.12 +/- 1.28 0.012% * 0.1405% (0.66 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2589 (4.86, 1.47, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.735, support = 6.52, residual support = 267.5: O T HA ILE 79 - HG12 ILE 79 3.15 +/- 0.64 88.761% * 99.2375% (0.73 10.0 10.00 6.52 267.50) = 99.990% kept T HA ILE 79 - HG2 ARG+ 78 5.60 +/- 1.07 7.704% * 0.0949% (0.07 1.0 10.00 0.02 73.71) = 0.008% T HA ILE 79 - HG13 ILE 9 9.13 +/- 1.32 0.291% * 0.2597% (0.19 1.0 10.00 0.02 0.02) = 0.001% HA THR 10 - HG13 ILE 9 6.38 +/- 0.61 2.366% * 0.0140% (0.10 1.0 1.00 0.02 62.77) = 0.000% HA THR 10 - HG12 ILE 79 9.13 +/- 1.08 0.297% * 0.0534% (0.40 1.0 1.00 0.02 0.12) = 0.000% HA ASP- 83 - HG12 ILE 79 14.22 +/- 0.53 0.016% * 0.1273% (0.94 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HG13 ILE 9 11.74 +/- 1.28 0.059% * 0.0333% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA THR 10 - HG2 ARG+ 78 9.48 +/- 1.62 0.340% * 0.0051% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HG2 ARG+ 78 11.35 +/- 2.01 0.142% * 0.0115% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HG12 ILE 79 14.69 +/- 1.41 0.012% * 0.1199% (0.89 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HG2 ARG+ 78 15.95 +/- 1.51 0.009% * 0.0122% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HG13 ILE 9 21.38 +/- 2.14 0.002% * 0.0314% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2590 (5.68, 1.47, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.259, support = 5.19, residual support = 70.9: T HA ARG+ 78 - HG12 ILE 79 5.22 +/- 0.47 8.921% * 91.0538% (0.47 1.0 10.00 5.78 73.71) = 50.672% kept O T HA ARG+ 78 - HG2 ARG+ 78 3.46 +/- 0.26 90.798% * 8.7079% (0.04 10.0 10.00 4.59 67.95) = 49.323% kept T HA ARG+ 78 - HG13 ILE 9 9.50 +/- 0.99 0.282% * 0.2383% (0.12 1.0 10.00 0.02 0.02) = 0.004% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2591 (9.21, 0.83, 59.02 ppm): 4 chemical-shift based assignments, quality = 0.225, support = 8.89, residual support = 116.6: HN HIS 80 - QG2 ILE 79 2.87 +/- 0.43 71.934% * 46.9507% (0.21 9.16 56.76) = 71.598% kept HN ILE 79 - QG2 ILE 79 3.57 +/- 0.25 25.455% * 52.6093% (0.26 8.22 267.50) = 28.390% kept HN ILE 79 - QG2 ILE 9 6.76 +/- 1.50 1.234% * 0.4199% (0.05 0.34 0.02) = 0.011% HN HIS 80 - QG2 ILE 9 7.21 +/- 1.75 1.376% * 0.0201% (0.04 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2592 (8.68, 0.83, 59.02 ppm): 8 chemical-shift based assignments, quality = 0.44, support = 5.51, residual support = 17.7: HN ALA 81 - QG2 ILE 79 4.09 +/- 0.30 66.848% * 88.4293% (0.46 5.63 18.47) = 94.604% kept HN ALA 81 - QG2 ILE 9 4.95 +/- 1.28 31.906% * 10.5599% (0.09 3.44 4.43) = 5.392% kept HN SER 67 - QG2 ILE 79 10.38 +/- 0.89 0.260% * 0.4930% (0.72 0.02 0.02) = 0.002% HN VAL 84 - QG2 ILE 79 9.96 +/- 0.31 0.347% * 0.2652% (0.39 0.02 0.02) = 0.001% HN VAL 84 - QG2 ILE 9 9.91 +/- 0.84 0.308% * 0.0518% (0.08 0.02 0.02) = 0.000% HN THR 85 - QG2 ILE 79 11.78 +/- 0.33 0.127% * 0.0873% (0.13 0.02 0.02) = 0.000% HN SER 67 - QG2 ILE 9 14.54 +/- 2.07 0.045% * 0.0964% (0.14 0.02 0.02) = 0.000% HN THR 85 - QG2 ILE 9 11.24 +/- 0.94 0.159% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.05 A, kept. Peak 2593 (9.47, 0.83, 59.02 ppm): 4 chemical-shift based assignments, quality = 0.194, support = 4.74, residual support = 61.9: HN THR 10 - QG2 ILE 9 2.54 +/- 0.62 91.231% * 85.3502% (0.18 4.81 62.77) = 98.555% kept HN THR 10 - QG2 ILE 79 4.58 +/- 0.60 8.331% * 13.6680% (0.94 0.15 0.12) = 1.441% kept HN LYS+ 58 - QG2 ILE 79 7.35 +/- 0.50 0.394% * 0.8212% (0.42 0.02 0.02) = 0.004% HN LYS+ 58 - QG2 ILE 9 12.63 +/- 1.76 0.044% * 0.1605% (0.08 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2594 (9.21, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.261, support = 7.94, residual support = 265.8: O HN ILE 79 - HB ILE 79 2.32 +/- 0.10 97.422% * 74.1957% (0.26 10.0 7.93 267.50) = 99.172% kept HN HIS 80 - HB ILE 79 4.43 +/- 0.22 2.345% * 25.7245% (0.21 1.0 8.66 56.76) = 0.828% kept HN ILE 79 - HB ILE 9 7.66 +/- 0.86 0.114% * 0.0444% (0.16 1.0 0.02 0.02) = 0.000% HN HIS 80 - HB ILE 9 8.85 +/- 1.38 0.119% * 0.0355% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.47, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.563, support = 6.57, residual support = 61.8: HN THR 10 - HB ILE 9 3.91 +/- 0.53 89.806% * 87.1336% (0.56 6.66 62.77) = 98.499% kept HN THR 10 - HB ILE 79 6.35 +/- 0.86 9.488% * 12.5499% (0.93 0.57 0.12) = 1.499% kept HN LYS+ 58 - HB ILE 79 9.18 +/- 0.47 0.678% * 0.1981% (0.42 0.02 0.02) = 0.002% HN LYS+ 58 - HB ILE 9 15.25 +/- 1.29 0.029% * 0.1184% (0.25 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.01 A, kept. Peak 2597 (6.93, 0.71, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.38, residual support = 2.35: QD TYR 77 - QD1 ILE 79 5.08 +/- 0.92 71.066% * 97.3364% (0.90 1.39 2.36) = 99.365% kept QD TYR 22 - QD1 ILE 79 6.36 +/- 0.94 28.687% * 1.5301% (0.98 0.02 0.02) = 0.631% kept HD22 ASN 88 - QD1 ILE 79 14.10 +/- 2.20 0.247% * 1.1335% (0.73 0.02 0.02) = 0.004% Distance limit 4.51 A violated in 0 structures by 0.20 A, kept. Peak 2598 (9.21, 0.71, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.247, support = 7.28, residual support = 149.5: HN HIS 80 - QD1 ILE 79 3.72 +/- 0.53 62.392% * 43.4196% (0.22 7.14 56.76) = 56.008% kept HN ILE 79 - QD1 ILE 79 4.05 +/- 0.29 37.608% * 56.5804% (0.28 7.45 267.50) = 43.992% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2599 (9.77, 0.71, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 5.23, residual support = 20.3: HN PHE 51 - QD1 ILE 79 4.97 +/- 1.08 100.000% *100.0000% (0.87 5.23 20.26) = 100.000% kept Distance limit 4.90 A violated in 4 structures by 0.44 A, kept. Peak 2600 (9.21, 1.28, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 7.59, residual support = 267.5: HN ILE 79 - HG13 ILE 79 3.19 +/- 0.57 100.000% *100.0000% (0.51 7.59 267.50) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.02 A, kept. Peak 2601 (8.68, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.675, support = 6.33, residual support = 52.8: O HN ALA 81 - HA HIS 80 2.21 +/- 0.05 99.993% * 99.8481% (0.68 10.0 6.33 52.81) = 100.000% kept HN VAL 84 - HA HIS 80 11.09 +/- 0.23 0.006% * 0.0259% (0.17 1.0 0.02 0.02) = 0.000% HN SER 67 - HA HIS 80 17.11 +/- 1.09 0.001% * 0.1261% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 2602 (9.23, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 6.27, residual support = 99.8: O HN HIS 80 - HA HIS 80 2.91 +/- 0.02 99.971% * 99.8765% (0.64 10.0 6.27 99.78) = 100.000% kept HN GLY 76 - HA HIS 80 12.37 +/- 0.20 0.017% * 0.0565% (0.36 1.0 0.02 0.02) = 0.000% HN ASP- 6 - HA HIS 80 13.19 +/- 0.41 0.012% * 0.0669% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2603 (9.46, 5.63, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 5.97: HN THR 10 - HA HIS 80 4.92 +/- 1.68 95.522% * 80.9485% (0.84 0.02 6.04) = 98.909% kept HN LYS+ 58 - HA HIS 80 9.47 +/- 0.53 4.478% * 19.0515% (0.20 0.02 0.02) = 1.091% kept Distance limit 3.74 A violated in 15 structures by 1.52 A, eliminated. Peak unassigned. Peak 2605 (6.99, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 4.39, residual support = 84.4: O T HD2 HIS 80 - HB2 HIS 80 3.01 +/- 0.39 57.539% * 74.3962% (0.88 10.0 10.00 4.78 99.78) = 79.747% kept T QE PHE 51 - HB2 HIS 80 3.36 +/- 0.96 42.461% * 25.6038% (0.30 1.0 10.00 2.85 23.68) = 20.253% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2606 (6.70, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 3.96, residual support = 23.7: T QD PHE 51 - HB2 HIS 80 4.24 +/- 0.68 99.853% * 99.7818% (0.20 10.00 3.96 23.68) = 100.000% kept QD TYR 5 - HB2 HIS 80 13.22 +/- 0.40 0.147% * 0.2182% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 1 structures by 0.06 A, kept. Peak 2607 (6.69, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.227, support = 0.02, residual support = 0.02: T QD TYR 5 - HB3 HIS 80 13.27 +/- 0.48 100.000% *100.0000% (0.23 10.00 0.02 0.02) = 100.000% kept Distance limit 4.67 A violated in 20 structures by 8.60 A, eliminated. Peak unassigned. Peak 2608 (7.00, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.669, support = 3.5, residual support = 57.0: T QE PHE 51 - HB3 HIS 80 3.80 +/- 1.24 45.574% * 60.5077% (0.79 1.0 10.00 2.69 23.68) = 56.197% kept O T HD2 HIS 80 - HB3 HIS 80 3.58 +/- 0.45 54.426% * 39.4923% (0.51 10.0 10.00 4.54 99.78) = 43.803% kept Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 2609 (9.23, 2.60, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.66, support = 6.06, residual support = 99.8: O HN HIS 80 - HB3 HIS 80 2.93 +/- 0.38 99.973% * 99.8765% (0.66 10.0 6.06 99.78) = 100.000% kept HN GLY 76 - HB3 HIS 80 12.77 +/- 0.45 0.017% * 0.0565% (0.37 1.0 0.02 0.02) = 0.000% HN ASP- 6 - HB3 HIS 80 14.14 +/- 0.49 0.010% * 0.0669% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2610 (9.38, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 6.08, residual support = 112.0: HN GLN 49 - HB3 HIS 80 4.47 +/- 0.43 99.947% * 99.9337% (0.79 6.08 112.03) = 100.000% kept HN ASN 29 - HB3 HIS 80 16.08 +/- 1.07 0.053% * 0.0663% (0.16 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.05 A, kept. Peak 2612 (9.23, 3.31, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 6.75, residual support = 99.8: O HN HIS 80 - HB2 HIS 80 2.54 +/- 0.37 99.988% * 99.8765% (0.65 10.0 6.75 99.78) = 100.000% kept HN GLY 76 - HB2 HIS 80 13.17 +/- 0.39 0.007% * 0.0565% (0.37 1.0 0.02 0.02) = 0.000% HN ASP- 6 - HB2 HIS 80 14.51 +/- 0.48 0.004% * 0.0669% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2613 (9.38, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 6.68, residual support = 112.0: HN GLN 49 - HB2 HIS 80 3.58 +/- 0.61 99.976% * 99.9396% (0.77 6.68 112.03) = 100.000% kept HN ASN 29 - HB2 HIS 80 15.42 +/- 1.05 0.024% * 0.0604% (0.16 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.03 A, kept. Peak 2614 (2.25, 2.60, 35.07 ppm): 7 chemical-shift based assignments, quality = 0.646, support = 5.76, residual support = 112.0: HB2 GLN 49 - HB3 HIS 80 3.64 +/- 1.05 76.736% * 89.5830% (0.66 5.87 112.03) = 97.048% kept HG2 GLN 49 - HB3 HIS 80 5.05 +/- 1.00 22.438% * 9.3098% (0.18 2.24 112.03) = 2.949% kept HG2 MET 46 - HB3 HIS 80 8.54 +/- 0.67 0.567% * 0.3052% (0.66 0.02 0.02) = 0.002% HG2 GLU- 19 - HB3 HIS 80 11.75 +/- 1.78 0.141% * 0.1048% (0.23 0.02 0.02) = 0.000% HB VAL 84 - HB3 HIS 80 12.76 +/- 0.63 0.050% * 0.2549% (0.55 0.02 0.02) = 0.000% HB3 TYR 22 - HB3 HIS 80 12.91 +/- 0.56 0.053% * 0.2211% (0.48 0.02 0.02) = 0.000% QG GLU- 94 - HB3 HIS 80 17.78 +/- 3.75 0.015% * 0.2211% (0.48 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.06 A, kept. Peak 2615 (1.59, 2.60, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 4.78, residual support = 112.0: HB3 GLN 49 - HB3 HIS 80 3.99 +/- 0.86 94.342% * 97.7298% (0.91 4.78 112.03) = 99.985% kept HB2 LEU 57 - HB3 HIS 80 9.48 +/- 2.06 1.758% * 0.3281% (0.73 0.02 0.02) = 0.006% HG2 ARG+ 47 - HB3 HIS 80 8.63 +/- 1.21 1.710% * 0.2651% (0.59 0.02 0.02) = 0.005% HB3 LYS+ 58 - HB3 HIS 80 8.98 +/- 0.75 1.254% * 0.1509% (0.33 0.02 0.02) = 0.002% QD LYS+ 58 - HB3 HIS 80 10.40 +/- 0.68 0.566% * 0.2485% (0.55 0.02 0.02) = 0.002% QD LYS+ 66 - HB3 HIS 80 15.55 +/- 1.87 0.048% * 0.4061% (0.90 0.02 0.02) = 0.000% HB VAL 73 - HB3 HIS 80 11.98 +/- 0.76 0.271% * 0.0632% (0.14 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 HIS 80 18.79 +/- 1.13 0.019% * 0.3423% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 HIS 80 17.08 +/- 1.03 0.034% * 0.1685% (0.37 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 HIS 80 53.66 +/-12.79 0.000% * 0.2975% (0.66 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 1 structures by 0.10 A, kept. Peak 2616 (2.59, 3.31, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 4.31, residual support = 99.8: O T HB3 HIS 80 - HB2 HIS 80 1.75 +/- 0.00 99.997% * 99.4773% (0.87 10.0 10.00 4.31 99.78) = 100.000% kept QG MET 18 - HB2 HIS 80 11.73 +/- 1.30 0.002% * 0.0616% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HB2 HIS 80 13.46 +/- 0.49 0.001% * 0.0995% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 HIS 80 17.65 +/- 3.72 0.000% * 0.1013% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 HIS 80 13.79 +/- 0.60 0.000% * 0.0616% (0.54 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 HIS 80 14.71 +/- 1.07 0.000% * 0.0534% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HB2 HIS 80 16.44 +/- 0.48 0.000% * 0.0880% (0.77 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 HIS 80 22.57 +/- 5.74 0.000% * 0.0575% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.25, 3.31, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 5.87, residual support = 112.0: T HB2 GLN 49 - HB2 HIS 80 2.60 +/- 0.74 99.625% * 99.6963% (0.84 10.00 5.87 112.03) = 100.000% kept HG2 MET 46 - HB2 HIS 80 8.16 +/- 0.93 0.308% * 0.0473% (0.40 1.00 0.02 0.02) = 0.000% HB VAL 84 - HB2 HIS 80 11.96 +/- 0.59 0.025% * 0.0914% (0.77 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 HIS 80 13.03 +/- 0.44 0.016% * 0.0844% (0.71 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 HIS 80 12.63 +/- 1.70 0.022% * 0.0513% (0.43 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HB2 HIS 80 17.54 +/- 3.47 0.004% * 0.0293% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 2618 (1.60, 3.31, 35.07 ppm): 13 chemical-shift based assignments, quality = 0.823, support = 4.87, residual support = 112.0: T HB3 GLN 49 - HB2 HIS 80 2.91 +/- 0.99 97.366% * 99.4439% (0.82 10.00 4.87 112.03) = 99.999% kept HB2 LEU 57 - HB2 HIS 80 8.71 +/- 1.64 1.083% * 0.0567% (0.47 1.00 0.02 0.02) = 0.001% HG2 ARG+ 47 - HB2 HIS 80 7.60 +/- 1.44 0.771% * 0.0404% (0.33 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 HIS 80 8.59 +/- 0.55 0.445% * 0.0360% (0.30 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 HIS 80 9.97 +/- 0.90 0.189% * 0.0367% (0.30 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB2 HIS 80 11.69 +/- 0.73 0.088% * 0.0367% (0.30 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 HIS 80 14.85 +/- 1.80 0.016% * 0.1019% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 HIS 80 18.92 +/- 0.96 0.005% * 0.1068% (0.88 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 HIS 80 16.84 +/- 2.02 0.012% * 0.0332% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 HIS 80 17.07 +/- 0.97 0.009% * 0.0213% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 HIS 80 17.48 +/- 1.03 0.007% * 0.0213% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 HIS 80 17.02 +/- 0.79 0.009% * 0.0166% (0.14 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 HIS 80 53.83 +/-12.27 0.000% * 0.0483% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.01 A, kept. Peak 2619 (4.84, 3.31, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.69, support = 4.77, residual support = 54.6: HA ILE 79 - HB2 HIS 80 4.52 +/- 0.31 85.718% * 75.3405% (0.68 4.93 56.76) = 95.737% kept HA THR 10 - HB2 HIS 80 6.68 +/- 0.96 11.948% * 24.0132% (0.88 1.21 6.04) = 4.253% kept HA ASN 12 - HB2 HIS 80 8.94 +/- 0.82 1.675% * 0.3202% (0.71 0.02 9.08) = 0.008% HA ASP- 83 - HB2 HIS 80 10.74 +/- 0.31 0.503% * 0.0997% (0.22 0.02 0.02) = 0.001% HA ASP- 54 - HB2 HIS 80 13.68 +/- 1.60 0.156% * 0.2264% (0.50 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2620 (3.31, 2.60, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 4.31, residual support = 99.8: O T HB2 HIS 80 - HB3 HIS 80 1.75 +/- 0.00 99.991% * 99.6667% (0.89 10.0 10.00 4.31 99.78) = 100.000% kept QB TYR 77 - HB3 HIS 80 8.46 +/- 0.45 0.008% * 0.0738% (0.66 1.0 1.00 0.02 0.02) = 0.000% T HA ARG+ 74 - HB3 HIS 80 14.79 +/- 0.64 0.000% * 0.1781% (0.16 1.0 10.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB3 HIS 80 16.94 +/- 0.83 0.000% * 0.0814% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2621 (4.94, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.569, support = 4.26, residual support = 27.6: HA ILE 48 - HA ALA 81 2.92 +/- 0.53 99.892% * 99.2254% (0.57 4.26 27.64) = 99.999% kept HA GLU- 19 - HA ALA 81 11.74 +/- 1.14 0.089% * 0.5560% (0.68 0.02 0.02) = 0.001% HA ASP- 6 - HA ALA 81 14.25 +/- 0.67 0.019% * 0.2186% (0.27 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.04 A, kept. Peak 2622 (1.82, 5.24, 50.28 ppm): 8 chemical-shift based assignments, quality = 0.261, support = 3.31, residual support = 18.3: T HB VAL 82 - HA ALA 81 4.81 +/- 0.58 38.347% * 74.5323% (0.16 10.00 3.80 22.66) = 80.478% kept HB3 MET 46 - HA ALA 81 4.96 +/- 0.56 31.845% * 21.5313% (0.70 1.00 1.27 0.28) = 19.307% kept T HB2 LEU 50 - HA ALA 81 9.12 +/- 0.91 0.980% * 2.7348% (0.57 10.00 0.02 0.02) = 0.075% HB2 LEU 35 - HA ALA 81 6.81 +/- 0.56 5.016% * 0.3733% (0.78 1.00 0.02 0.02) = 0.053% QB LYS+ 32 - HA ALA 81 5.60 +/- 0.95 18.606% * 0.0745% (0.16 1.00 0.02 0.02) = 0.039% HG LEU 35 - HA ALA 81 7.54 +/- 1.10 3.186% * 0.3733% (0.78 1.00 0.02 0.02) = 0.033% HG2 LYS+ 32 - HA ALA 81 8.50 +/- 1.21 1.606% * 0.3146% (0.65 1.00 0.02 0.02) = 0.014% HG3 PRO 17 - HA ALA 81 10.85 +/- 1.59 0.413% * 0.0660% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.06 A, kept. Peak 2623 (0.83, 5.24, 50.28 ppm): 11 chemical-shift based assignments, quality = 0.71, support = 2.02, residual support = 21.5: T QG2 ILE 79 - HA ALA 81 4.28 +/- 0.15 29.723% * 55.2999% (0.77 10.00 1.81 18.47) = 70.446% kept QG2 THR 10 - HA ALA 81 3.97 +/- 0.66 46.697% * 7.6281% (0.54 1.00 3.57 51.57) = 15.267% kept T QG2 ILE 9 - HA ALA 81 6.06 +/- 1.37 9.327% * 34.2328% (0.60 10.00 1.44 4.43) = 13.684% kept QG2 VAL 84 - HA ALA 81 6.09 +/- 1.08 5.818% * 2.3624% (0.76 1.00 0.79 0.02) = 0.589% kept QD2 LEU 61 - HA ALA 81 7.27 +/- 1.84 3.432% * 0.0256% (0.32 1.00 0.02 0.02) = 0.004% QG2 VAL 39 - HA ALA 81 7.22 +/- 0.86 1.516% * 0.0499% (0.63 1.00 0.02 0.02) = 0.003% QD1 ILE 9 - HA ALA 81 7.25 +/- 1.22 1.821% * 0.0403% (0.51 1.00 0.02 4.43) = 0.003% QG1 VAL 84 - HA ALA 81 7.87 +/- 0.81 1.406% * 0.0453% (0.57 1.00 0.02 0.02) = 0.003% T QD1 LEU 68 - HA ALA 81 10.52 +/- 0.76 0.142% * 0.2341% (0.29 10.00 0.02 0.02) = 0.001% HG LEU 71 - HA ALA 81 13.10 +/- 1.29 0.049% * 0.0622% (0.78 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HA ALA 81 11.96 +/- 1.08 0.071% * 0.0192% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2624 (0.66, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.649, support = 6.41, residual support = 27.9: T QD1 ILE 48 - HA ALA 81 2.86 +/- 0.53 81.028% * 95.0241% (0.65 10.00 6.44 27.64) = 98.876% kept QG2 THR 10 - HA ALA 81 3.97 +/- 0.66 17.960% * 4.8683% (0.19 1.00 3.57 51.57) = 1.123% kept QD1 LEU 31 - HA ALA 81 6.70 +/- 1.03 1.011% * 0.1076% (0.74 1.00 0.02 0.02) = 0.001% Distance limit 3.26 A violated in 0 structures by 0.04 A, kept. Peak 2625 (0.83, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.592, support = 2.97, residual support = 14.5: QG2 THR 10 - HA VAL 82 3.24 +/- 0.75 83.575% * 47.2992% (0.58 3.10 15.19) = 92.443% kept QG2 VAL 84 - HA VAL 82 5.56 +/- 0.94 6.163% * 35.7727% (0.81 1.67 8.34) = 5.156% kept QG2 VAL 39 - HA VAL 82 5.60 +/- 0.72 6.953% * 14.6086% (0.67 0.82 0.02) = 2.375% kept QG1 VAL 84 - HA VAL 82 7.14 +/- 0.65 1.285% * 0.3233% (0.61 0.02 8.34) = 0.010% QG2 ILE 9 - HA VAL 82 7.16 +/- 1.00 0.895% * 0.3402% (0.64 0.02 0.02) = 0.007% QG2 ILE 79 - HA VAL 82 7.63 +/- 0.19 0.628% * 0.4364% (0.83 0.02 0.02) = 0.006% QD1 ILE 9 - HA VAL 82 9.13 +/- 1.22 0.238% * 0.2880% (0.55 0.02 0.02) = 0.002% QD2 LEU 61 - HA VAL 82 9.90 +/- 2.21 0.206% * 0.1830% (0.35 0.02 0.02) = 0.001% QD2 LEU 37 - HA VAL 82 12.24 +/- 0.96 0.037% * 0.1374% (0.26 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 82 13.77 +/- 0.84 0.016% * 0.1671% (0.32 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 82 17.33 +/- 1.29 0.005% * 0.4442% (0.84 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.06 A, kept. Peak 2626 (0.68, 4.30, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.527, support = 3.3, residual support = 45.0: O T QG1 VAL 82 - HA VAL 82 3.06 +/- 0.33 51.005% * 93.5231% (0.55 10.0 10.00 3.31 46.87) = 94.046% kept QG2 THR 10 - HA VAL 82 3.24 +/- 0.75 48.041% * 6.2859% (0.24 1.0 1.00 3.10 15.19) = 5.954% kept QD1 ILE 48 - HA VAL 82 6.26 +/- 0.50 0.788% * 0.0223% (0.13 1.0 1.00 0.02 11.49) = 0.000% QD1 LEU 31 - HA VAL 82 9.89 +/- 1.10 0.053% * 0.0360% (0.21 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 79 - HA VAL 82 9.64 +/- 0.49 0.055% * 0.0322% (0.19 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HA VAL 82 10.49 +/- 1.61 0.046% * 0.0322% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 82 12.56 +/- 0.77 0.011% * 0.0360% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 82 19.51 +/- 0.75 0.001% * 0.0322% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.01 A, kept. Peak 2627 (0.84, 1.85, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.733, support = 4.75, residual support = 13.5: T QG2 THR 10 - HB VAL 82 4.38 +/- 1.20 55.710% * 24.9984% (0.70 10.00 5.28 15.19) = 86.605% kept QG2 VAL 84 - HB VAL 82 5.49 +/- 0.93 28.271% * 2.4456% (0.99 1.00 1.39 8.34) = 4.300% kept T QG2 ILE 79 - HB VAL 82 7.89 +/- 0.71 2.218% * 29.4380% (0.98 10.00 1.69 0.02) = 4.061% kept T QG2 VAL 39 - HB VAL 82 7.49 +/- 0.73 3.474% * 11.8119% (0.96 10.00 0.69 0.02) = 2.552% kept T QG2 ILE 9 - HB VAL 82 8.46 +/- 1.18 1.075% * 29.7055% (0.94 10.00 1.77 0.02) = 1.987% kept QG1 VAL 84 - HB VAL 82 7.20 +/- 0.85 6.568% * 1.2067% (0.92 1.00 0.73 8.34) = 0.493% QD2 LEU 61 - HB VAL 82 9.30 +/- 2.26 2.041% * 0.0079% (0.22 1.00 0.02 0.02) = 0.001% T QD1 LEU 50 - HB VAL 82 12.40 +/- 0.81 0.148% * 0.0887% (0.25 10.00 0.02 0.02) = 0.001% T QD1 LEU 68 - HB VAL 82 14.34 +/- 0.99 0.053% * 0.2158% (0.61 10.00 0.02 0.02) = 0.001% QD1 ILE 9 - HB VAL 82 10.18 +/- 1.35 0.360% * 0.0309% (0.87 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB VAL 82 14.05 +/- 0.89 0.061% * 0.0187% (0.52 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 82 17.30 +/- 1.62 0.021% * 0.0319% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 1 structures by 0.46 A, kept. Peak 2628 (0.68, 1.85, 35.72 ppm): 4 chemical-shift based assignments, quality = 0.365, support = 4.37, residual support = 44.1: O T QG1 VAL 82 - HB VAL 82 2.12 +/- 0.01 88.099% * 58.4572% (0.37 10.0 10.00 4.28 46.87) = 91.349% kept T QG2 THR 10 - HB VAL 82 4.38 +/- 1.20 11.776% * 41.4139% (0.27 1.0 10.00 5.28 15.19) = 8.651% kept QD1 ILE 48 - HB VAL 82 6.67 +/- 0.72 0.117% * 0.0531% (0.34 1.0 1.00 0.02 11.49) = 0.000% QD1 LEU 31 - HB VAL 82 10.56 +/- 1.12 0.007% * 0.0758% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2629 (5.23, 1.85, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.8, residual support = 22.7: T HA ALA 81 - HB VAL 82 4.81 +/- 0.58 99.219% * 98.8186% (0.83 10.00 3.80 22.66) = 99.991% kept T HA LEU 50 - HB VAL 82 10.96 +/- 0.94 0.750% * 1.1191% (0.94 10.00 0.02 0.02) = 0.009% HA TYR 22 - HB VAL 82 18.83 +/- 1.05 0.031% * 0.0622% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 6 structures by 0.45 A, kept. Peak 2630 (2.22, 0.69, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.507, support = 2.45, residual support = 14.5: HG2 MET 46 - QG1 VAL 82 4.77 +/- 0.73 35.555% * 63.2700% (0.39 3.14 18.47) = 69.992% kept HG2 GLN 49 - QG1 VAL 82 5.47 +/- 1.43 27.969% * 34.3334% (0.78 0.85 5.39) = 29.877% kept QG GLU- 89 - QG1 VAL 82 6.05 +/- 2.94 36.166% * 0.1120% (0.11 0.02 0.02) = 0.126% QG GLU- 94 - QG1 VAL 82 12.60 +/- 2.28 0.132% * 0.5686% (0.55 0.02 0.02) = 0.002% HG3 GLU- 36 - QG1 VAL 82 12.30 +/- 0.53 0.095% * 0.5355% (0.52 0.02 0.02) = 0.002% HG2 PRO 23 - QG1 VAL 82 18.86 +/- 0.67 0.007% * 0.8114% (0.78 0.02 0.02) = 0.000% HG LEU 68 - QG1 VAL 82 13.89 +/- 1.07 0.053% * 0.1120% (0.11 0.02 0.02) = 0.000% HB2 MET 26 - QG1 VAL 82 16.15 +/- 0.85 0.018% * 0.1120% (0.11 0.02 0.02) = 0.000% HG2 GLU- 3 - QG1 VAL 82 21.60 +/- 0.92 0.004% * 0.1450% (0.14 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 3 structures by 0.38 A, kept. Peak 2631 (2.83, 0.69, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 4.14, residual support = 62.1: T HB3 ASN 12 - QG1 VAL 82 4.02 +/- 0.72 100.000% *100.0000% (0.49 10.00 4.14 62.08) = 100.000% kept Distance limit 3.63 A violated in 2 structures by 0.46 A, kept. Peak 2632 (5.22, 0.69, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.421, support = 3.87, residual support = 22.7: HA ALA 81 - QG1 VAL 82 4.02 +/- 0.44 99.250% * 98.8066% (0.42 3.87 22.66) = 99.993% kept HA LEU 50 - QG1 VAL 82 9.28 +/- 0.75 0.720% * 0.9514% (0.78 0.02 0.02) = 0.007% HA TYR 22 - QG1 VAL 82 16.18 +/- 0.58 0.029% * 0.2420% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 2 structures by 0.29 A, kept. Peak 2633 (8.61, 5.24, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.599, support = 3.76, residual support = 22.7: O HN VAL 82 - HA ALA 81 2.21 +/- 0.04 99.943% * 99.5697% (0.60 10.0 3.76 22.66) = 100.000% kept HN LEU 61 - HA ALA 81 8.45 +/- 1.23 0.051% * 0.1277% (0.77 1.0 0.02 0.02) = 0.000% HN LEU 57 - HA ALA 81 13.11 +/- 0.70 0.002% * 0.1232% (0.74 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HA ALA 81 12.93 +/- 1.11 0.003% * 0.0536% (0.32 1.0 0.02 0.02) = 0.000% HN MET 1 - HA ALA 81 25.93 +/- 1.70 0.000% * 0.1257% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2634 (8.66, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.648, support = 0.0199, residual support = 0.0199: HN VAL 84 - HA ALA 81 7.19 +/- 0.29 82.919% * 52.1659% (0.68 0.02 0.02) = 89.790% kept HN THR 85 - HA ALA 81 9.44 +/- 0.24 16.322% * 29.2726% (0.38 0.02 0.02) = 9.918% kept HN SER 67 - HA ALA 81 16.07 +/- 1.29 0.759% * 18.5616% (0.24 0.02 0.02) = 0.292% Distance limit 3.55 A violated in 20 structures by 3.43 A, eliminated. Peak unassigned. Peak 2635 (9.06, 5.24, 50.28 ppm): 1 chemical-shift based assignment, quality = 0.777, support = 4.13, residual support = 8.27: HN ARG+ 47 - HA ALA 81 3.68 +/- 0.65 100.000% *100.0000% (0.78 4.13 8.27) = 100.000% kept Distance limit 4.17 A violated in 1 structures by 0.10 A, kept. Peak 2636 (9.37, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.569, support = 6.64, residual support = 19.8: HN GLN 49 - HA ALA 81 3.73 +/- 0.45 99.889% * 99.8847% (0.57 6.64 19.85) = 100.000% kept HN ASN 29 - HA ALA 81 12.01 +/- 1.15 0.111% * 0.1153% (0.22 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.03 A, kept. Peak 2637 (8.68, 1.07, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 4.34, residual support = 19.0: O HN ALA 81 - QB ALA 81 2.37 +/- 0.11 99.696% * 99.7315% (0.49 10.0 4.34 19.03) = 100.000% kept HN VAL 84 - QB ALA 81 6.55 +/- 0.48 0.240% * 0.0842% (0.41 1.0 0.02 0.02) = 0.000% HN THR 85 - QB ALA 81 8.22 +/- 0.50 0.061% * 0.0277% (0.14 1.0 0.02 0.02) = 0.000% HN SER 67 - QB ALA 81 13.23 +/- 1.27 0.004% * 0.1566% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2638 (8.62, 4.30, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.797, support = 3.68, residual support = 46.9: O HN VAL 82 - HA VAL 82 2.93 +/- 0.03 99.961% * 99.6883% (0.80 10.0 3.68 46.87) = 100.000% kept HN LEU 61 - HA VAL 82 12.14 +/- 1.13 0.023% * 0.1033% (0.83 1.0 0.02 0.02) = 0.000% HN LEU 57 - HA VAL 82 15.42 +/- 1.14 0.005% * 0.0805% (0.64 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HA VAL 82 13.89 +/- 1.22 0.011% * 0.0235% (0.19 1.0 0.02 0.02) = 0.000% HN MET 1 - HA VAL 82 29.64 +/- 1.91 0.000% * 0.1045% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2639 (8.33, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.727, support = 4.16, residual support = 25.8: O HN ASP- 83 - HA VAL 82 2.26 +/- 0.08 86.438% * 94.6661% (0.73 10.0 4.16 25.97) = 99.242% kept HN THR 11 - HA VAL 82 3.53 +/- 0.99 13.399% * 4.6622% (0.21 1.0 3.43 0.67) = 0.758% kept HN ASN 88 - HA VAL 82 8.00 +/- 1.72 0.145% * 0.0574% (0.44 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA VAL 82 9.75 +/- 0.78 0.017% * 0.0834% (0.64 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 82 24.17 +/- 5.68 0.001% * 0.0947% (0.73 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 82 16.57 +/- 1.15 0.001% * 0.0912% (0.70 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 82 17.12 +/- 0.85 0.001% * 0.1032% (0.80 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA VAL 82 25.02 +/- 0.99 0.000% * 0.0706% (0.55 1.0 0.02 0.02) = 0.000% HN MET 102 - HA VAL 82 25.87 +/- 6.30 0.000% * 0.0191% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 82 32.79 +/- 7.75 0.000% * 0.0574% (0.44 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 82 49.45 +/-11.80 0.000% * 0.0947% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2640 (8.62, 1.85, 35.72 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 4.47, residual support = 46.9: O HN VAL 82 - HB VAL 82 3.09 +/- 0.49 99.929% * 99.6883% (0.94 10.0 4.47 46.87) = 100.000% kept HN LEU 61 - HB VAL 82 11.50 +/- 1.54 0.044% * 0.1033% (0.98 1.0 0.02 0.02) = 0.000% HN LEU 57 - HB VAL 82 13.74 +/- 1.59 0.015% * 0.0805% (0.76 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HB VAL 82 14.99 +/- 1.38 0.012% * 0.0235% (0.22 1.0 0.02 0.02) = 0.000% HN MET 1 - HB VAL 82 30.41 +/- 1.91 0.000% * 0.1045% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.08 A, kept. Peak 2641 (8.33, 1.85, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.913, support = 4.43, residual support = 22.4: HN ASP- 83 - HB VAL 82 3.92 +/- 0.46 69.259% * 69.9424% (0.99 4.51 25.97) = 86.049% kept HN THR 11 - HB VAL 82 4.99 +/- 0.96 27.935% * 28.0918% (0.45 4.00 0.67) = 13.940% kept HN ASN 88 - HB VAL 82 7.94 +/- 1.89 2.661% * 0.2394% (0.76 0.02 0.02) = 0.011% HN VAL 39 - HB VAL 82 11.98 +/- 0.70 0.098% * 0.1648% (0.52 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 82 15.63 +/- 1.09 0.022% * 0.2394% (0.76 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 82 24.95 +/- 5.54 0.009% * 0.3105% (0.99 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 82 17.09 +/- 1.34 0.014% * 0.1900% (0.61 0.02 0.02) = 0.000% HN GLU- 3 - HB VAL 82 25.74 +/- 1.33 0.001% * 0.2717% (0.87 0.02 0.02) = 0.000% HN ASP- 105 - HB VAL 82 33.59 +/- 7.77 0.001% * 0.2394% (0.76 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 82 49.99 +/-12.35 0.000% * 0.3105% (0.99 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.04 A, kept. Peak 2642 (8.33, 0.69, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.77, support = 5.07, residual support = 24.6: HN ASP- 83 - QG1 VAL 82 3.65 +/- 0.45 76.848% * 73.7501% (0.79 5.14 25.97) = 94.601% kept HN THR 11 - QG1 VAL 82 5.37 +/- 0.87 13.147% * 24.4346% (0.36 3.77 0.67) = 5.362% kept HN ASN 88 - QG1 VAL 82 5.98 +/- 1.34 9.780% * 0.2211% (0.61 0.02 0.02) = 0.036% HN VAL 39 - QG1 VAL 82 10.73 +/- 0.61 0.130% * 0.1522% (0.42 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 82 13.08 +/- 0.90 0.048% * 0.2211% (0.61 0.02 0.02) = 0.000% HN LEU 28 - QG1 VAL 82 13.83 +/- 1.06 0.035% * 0.1755% (0.49 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 82 20.81 +/- 4.31 0.009% * 0.2867% (0.79 0.02 0.02) = 0.000% HN GLU- 3 - QG1 VAL 82 21.78 +/- 0.70 0.002% * 0.2509% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 82 28.12 +/- 6.04 0.001% * 0.2211% (0.61 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 82 41.80 +/- 9.88 0.000% * 0.2867% (0.79 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.10 A, kept. Peak 2643 (8.62, 0.69, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.799, support = 4.25, residual support = 46.9: HN VAL 82 - QG1 VAL 82 2.39 +/- 0.48 99.015% * 98.8434% (0.80 4.25 46.87) = 99.999% kept HN THR 85 - QG1 VAL 82 5.97 +/- 0.62 0.899% * 0.1164% (0.20 0.02 0.02) = 0.001% HN LEU 61 - QG1 VAL 82 8.85 +/- 0.82 0.066% * 0.3898% (0.67 0.02 0.02) = 0.000% HN LEU 57 - QG1 VAL 82 11.14 +/- 0.93 0.019% * 0.2455% (0.42 0.02 0.02) = 0.000% HN MET 1 - QG1 VAL 82 25.60 +/- 1.36 0.000% * 0.4048% (0.69 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 2644 (6.99, 0.69, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 1.54, residual support = 3.81: T HD2 HIS 80 - QG1 VAL 82 3.66 +/- 0.36 97.182% * 99.9640% (0.80 10.00 1.54 3.81) = 99.999% kept QE PHE 51 - QG1 VAL 82 6.83 +/- 0.84 2.818% * 0.0360% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 2 structures by 0.32 A, kept. Peak 2645 (7.33, 0.69, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.185, support = 6.06, residual support = 57.1: HD22 ASN 12 - QG1 VAL 82 4.55 +/- 0.93 84.916% * 62.8070% (0.14 6.53 62.08) = 91.892% kept HN THR 14 - QG1 VAL 82 7.20 +/- 1.17 13.268% * 35.3727% (0.69 0.74 0.11) = 8.086% kept HN THR 41 - QG1 VAL 82 10.53 +/- 0.84 0.976% * 0.9848% (0.72 0.02 0.02) = 0.017% HN VAL 38 - QG1 VAL 82 12.03 +/- 0.58 0.367% * 0.6661% (0.49 0.02 0.02) = 0.004% QE PHE 16 - QG1 VAL 82 11.99 +/- 1.63 0.473% * 0.1694% (0.12 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 5 structures by 0.51 A, kept. Peak 2646 (4.82, 0.69, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 3.52, residual support = 58.0: HA ASN 12 - QG1 VAL 82 5.08 +/- 1.32 58.797% * 80.5292% (0.58 3.72 62.08) = 92.639% kept HA GLN 49 - QG1 VAL 82 6.73 +/- 0.75 19.013% * 17.5635% (0.49 0.97 5.39) = 6.533% kept HA THR 10 - QG1 VAL 82 6.45 +/- 0.87 22.190% * 1.9072% (0.22 0.23 15.19) = 0.828% kept Distance limit 4.07 A violated in 11 structures by 0.66 A, kept. Peak 2647 (2.87, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 3.0, residual support = 37.4: O T HB2 ASP- 83 - HB3 ASP- 83 1.75 +/- 0.00 99.996% * 99.4763% (0.76 10.0 10.00 3.00 37.35) = 100.000% kept T HB2 ASP- 83 - HB3 ASP- 90 11.37 +/- 2.59 0.003% * 0.2084% (0.16 1.0 10.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 83 22.70 +/- 5.76 0.000% * 0.0649% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 90 22.25 +/- 6.10 0.000% * 0.0136% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 83 - HB3 ASP- 54 26.12 +/- 1.32 0.000% * 0.2223% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 35.95 +/- 7.69 0.000% * 0.0145% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.45, 2.87, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 37.4: O T HB3 ASP- 83 - HB2 ASP- 83 1.75 +/- 0.00 99.994% * 99.1931% (0.75 10.0 10.00 3.00 37.35) = 100.000% kept T HB3 ASP- 90 - HB2 ASP- 83 11.37 +/- 2.59 0.003% * 0.4537% (0.34 1.0 10.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 83 11.30 +/- 1.22 0.002% * 0.0156% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 54 - HB2 ASP- 83 26.12 +/- 1.32 0.000% * 0.3123% (0.24 1.0 10.00 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 83 18.69 +/- 1.44 0.000% * 0.0252% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 2649 (4.88, 2.45, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.555, support = 2.94, residual support = 38.2: O T HA ASP- 83 - HB3 ASP- 83 2.91 +/- 0.21 41.353% * 88.2888% (0.64 10.0 10.00 3.00 37.35) = 84.425% kept O HA ASP- 54 - HB3 ASP- 54 2.74 +/- 0.19 58.590% * 11.4961% (0.08 10.0 1.00 2.63 42.48) = 15.575% kept HA ASP- 83 - HB3 ASP- 90 10.99 +/- 2.28 0.043% * 0.0185% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 83 15.81 +/- 1.63 0.002% * 0.0474% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 83 14.77 +/- 0.31 0.002% * 0.0326% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 90 18.49 +/- 4.35 0.003% * 0.0099% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 54 14.36 +/- 0.84 0.003% * 0.0073% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 54 15.52 +/- 0.62 0.002% * 0.0106% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 83 25.27 +/- 1.58 0.000% * 0.0515% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 90 19.49 +/- 2.91 0.001% * 0.0068% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 24.96 +/- 0.97 0.000% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 90 27.72 +/- 3.93 0.000% * 0.0108% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2650 (4.86, 2.87, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 37.4: O T HA ASP- 83 - HB2 ASP- 83 2.53 +/- 0.17 99.724% * 99.7864% (0.75 10.0 10.00 3.00 37.35) = 100.000% kept HA THR 10 - HB2 ASP- 83 8.21 +/- 1.61 0.273% * 0.0419% (0.31 1.0 1.00 0.02 3.46) = 0.000% HA ILE 79 - HB2 ASP- 83 14.17 +/- 0.51 0.004% * 0.0778% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB2 ASP- 83 25.09 +/- 1.75 0.000% * 0.0940% (0.70 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2651 (8.34, 2.87, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 3.99, residual support = 37.3: O HN ASP- 83 - HB2 ASP- 83 2.61 +/- 0.45 91.575% * 99.3265% (0.76 10.0 3.99 37.35) = 99.993% kept HN ASN 88 - HB2 ASP- 83 6.49 +/- 2.04 7.792% * 0.0830% (0.64 1.0 0.02 7.50) = 0.007% HN THR 11 - HB2 ASP- 83 6.75 +/- 1.21 0.499% * 0.0523% (0.40 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB2 ASP- 83 8.82 +/- 0.86 0.127% * 0.0445% (0.34 1.0 0.02 2.03) = 0.000% HN GLU- 101 - HB2 ASP- 83 23.11 +/- 5.73 0.006% * 0.0993% (0.76 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB2 ASP- 83 17.78 +/- 1.31 0.002% * 0.0523% (0.40 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB2 ASP- 83 21.52 +/- 1.02 0.000% * 0.0682% (0.52 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB2 ASP- 83 27.24 +/- 1.10 0.000% * 0.0917% (0.70 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB2 ASP- 83 31.68 +/- 7.55 0.000% * 0.0830% (0.64 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB2 ASP- 83 48.47 +/-10.88 0.000% * 0.0993% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.65, 2.87, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.662, support = 4.14, residual support = 17.5: HN VAL 84 - HB2 ASP- 83 4.37 +/- 0.32 54.541% * 48.1979% (0.61 4.69 20.59) = 60.430% kept HN THR 85 - HB2 ASP- 83 4.67 +/- 0.58 39.301% * 42.3104% (0.76 3.30 12.26) = 38.226% kept HN VAL 82 - HB2 ASP- 83 6.44 +/- 0.28 6.158% * 9.4918% (0.17 3.33 25.97) = 1.344% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2653 (8.34, 2.45, 41.54 ppm): 30 chemical-shift based assignments, quality = 0.767, support = 3.96, residual support = 37.0: O HN ASP- 83 - HB3 ASP- 83 2.72 +/- 0.46 79.603% * 93.2871% (0.77 10.0 3.99 37.35) = 98.818% kept HN ASN 88 - HB3 ASP- 83 5.43 +/- 1.99 15.184% * 5.8440% (0.64 1.0 1.50 7.50) = 1.181% kept HN GLN 56 - HB3 ASP- 54 5.12 +/- 0.54 3.012% * 0.0143% (0.12 1.0 0.02 6.17) = 0.001% HN ASN 88 - HB3 ASP- 90 6.44 +/- 1.61 1.736% * 0.0163% (0.13 1.0 0.02 2.37) = 0.000% HN THR 11 - HB3 ASP- 83 7.40 +/- 0.94 0.337% * 0.0491% (0.40 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 83 9.99 +/- 1.27 0.046% * 0.0418% (0.34 1.0 0.02 2.03) = 0.000% HN ASP- 83 - HB3 ASP- 90 11.17 +/- 2.89 0.046% * 0.0195% (0.16 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 90 17.88 +/- 3.57 0.016% * 0.0088% (0.07 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 83 23.36 +/- 5.79 0.001% * 0.0933% (0.77 1.0 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 90 14.48 +/- 3.21 0.009% * 0.0103% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 54 44.25 +/-12.04 0.003% * 0.0174% (0.14 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 83 18.56 +/- 1.39 0.001% * 0.0491% (0.40 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 90 22.91 +/- 6.17 0.002% * 0.0195% (0.16 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 83 21.61 +/- 0.95 0.000% * 0.0641% (0.53 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 83 32.00 +/- 7.49 0.000% * 0.0779% (0.64 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 54 59.67 +/-16.67 0.000% * 0.0208% (0.17 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 90 22.45 +/- 2.95 0.001% * 0.0103% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 83 28.26 +/- 1.32 0.000% * 0.0861% (0.71 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 90 23.77 +/- 3.93 0.000% * 0.0134% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 54 36.71 +/- 8.46 0.000% * 0.0208% (0.17 1.0 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 54 21.20 +/- 1.46 0.000% * 0.0110% (0.09 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HB3 ASP- 54 23.79 +/- 1.21 0.000% * 0.0208% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 54 24.77 +/- 1.30 0.000% * 0.0192% (0.16 1.0 0.02 0.02) = 0.000% HN ASN 88 - HB3 ASP- 54 26.55 +/- 2.18 0.000% * 0.0174% (0.14 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 54 23.48 +/- 1.33 0.000% * 0.0110% (0.09 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 90 32.23 +/- 6.80 0.000% * 0.0163% (0.13 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 83 48.69 +/-10.82 0.000% * 0.0933% (0.77 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 54 27.84 +/- 1.65 0.000% * 0.0093% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 90 33.34 +/- 2.41 0.000% * 0.0180% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 90 48.75 +/- 9.36 0.000% * 0.0195% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2654 (8.65, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 4.16, residual support = 17.4: HN VAL 84 - HB3 ASP- 83 4.21 +/- 0.39 48.373% * 61.7589% (0.76 4.69 20.59) = 61.665% kept HN THR 85 - HB3 ASP- 83 4.24 +/- 0.73 48.835% * 38.0274% (0.67 3.30 12.26) = 38.332% kept HN VAL 84 - HB3 ASP- 90 10.04 +/- 2.59 1.558% * 0.0551% (0.16 0.02 0.02) = 0.002% HN THR 85 - HB3 ASP- 90 9.75 +/- 2.57 1.233% * 0.0482% (0.14 0.02 0.02) = 0.001% HN VAL 84 - HB3 ASP- 54 25.03 +/- 0.93 0.001% * 0.0588% (0.17 0.02 0.02) = 0.000% HN THR 85 - HB3 ASP- 54 27.21 +/- 1.09 0.001% * 0.0515% (0.15 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2655 (8.65, 4.17, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.896, support = 4.78, residual support = 54.3: O HN VAL 84 - HA VAL 84 2.86 +/- 0.05 76.359% * 48.8891% (0.89 10.0 4.57 63.10) = 75.548% kept O HN THR 85 - HA VAL 84 3.49 +/- 0.12 23.641% * 51.1109% (0.93 10.0 5.44 27.19) = 24.452% kept Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2656 (0.85, 4.17, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.791, support = 4.07, residual support = 63.1: O T QG2 VAL 84 - HA VAL 84 2.68 +/- 0.26 65.577% * 41.6854% (0.70 10.0 10.00 3.97 63.10) = 59.112% kept O T QG1 VAL 84 - HA VAL 84 3.01 +/- 0.29 34.123% * 55.4009% (0.93 10.0 10.00 4.22 63.10) = 40.879% kept QG2 THR 10 - HA VAL 84 7.42 +/- 1.06 0.218% * 2.0544% (0.70 1.0 1.00 0.98 0.29) = 0.010% QG2 VAL 39 - HA VAL 84 8.81 +/- 0.67 0.051% * 0.0530% (0.89 1.0 1.00 0.02 0.02) = 0.000% T QD2 LEU 37 - HA VAL 84 15.24 +/- 0.90 0.002% * 0.5148% (0.86 1.0 10.00 0.02 0.02) = 0.000% QG2 ILE 9 - HA VAL 84 11.56 +/- 0.91 0.009% * 0.0543% (0.91 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA VAL 84 11.24 +/- 0.65 0.012% * 0.0394% (0.66 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA VAL 84 13.70 +/- 1.16 0.004% * 0.0569% (0.95 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA VAL 84 15.62 +/- 0.79 0.002% * 0.0348% (0.58 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 84 16.92 +/- 0.88 0.001% * 0.0543% (0.91 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HA VAL 84 16.03 +/- 0.80 0.001% * 0.0215% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 84 19.00 +/- 1.49 0.001% * 0.0302% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 2658 (0.68, 4.17, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.498, support = 1.8, residual support = 8.12: QG1 VAL 82 - HA VAL 84 4.03 +/- 0.84 89.464% * 76.5855% (0.50 1.82 8.34) = 97.291% kept QG2 THR 10 - HA VAL 84 7.42 +/- 1.06 8.850% * 21.4918% (0.26 0.98 0.29) = 2.701% kept QD1 ILE 48 - HA VAL 84 8.71 +/- 0.65 1.042% * 0.3562% (0.21 0.02 0.02) = 0.005% QD1 LEU 57 - HA VAL 84 11.26 +/- 1.76 0.355% * 0.2469% (0.15 0.02 0.02) = 0.001% QD1 LEU 31 - HA VAL 84 12.51 +/- 1.13 0.139% * 0.5457% (0.33 0.02 0.02) = 0.001% QD1 ILE 79 - HA VAL 84 12.72 +/- 0.86 0.114% * 0.2469% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 84 15.86 +/- 1.11 0.032% * 0.2802% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 84 23.33 +/- 0.86 0.003% * 0.2469% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 2 structures by 0.48 A, kept. Peak 2659 (0.97, 2.26, 31.51 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 0.985, residual support = 0.323: QG2 THR 10 - HB VAL 84 8.15 +/- 1.34 40.285% * 95.4805% (0.61 1.00 0.29) = 98.053% kept QG2 THR 41 - HB VAL 84 8.74 +/- 1.91 38.572% * 1.0299% (0.33 0.02 3.47) = 1.013% kept QG2 VAL 43 - HB VAL 84 9.21 +/- 1.16 19.456% * 1.8071% (0.58 0.02 0.02) = 0.896% kept HG LEU 57 - HB VAL 84 14.10 +/- 1.37 1.633% * 0.8777% (0.28 0.02 0.02) = 0.037% HG3 ARG+ 74 - HB VAL 84 24.40 +/- 1.47 0.054% * 0.8048% (0.26 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 19 structures by 2.79 A, eliminated. Peak unassigned. Peak 2660 (0.85, 2.26, 31.51 ppm): 12 chemical-shift based assignments, quality = 0.54, support = 4.14, residual support = 63.1: O T QG1 VAL 84 - HB VAL 84 2.12 +/- 0.01 48.917% * 55.6307% (0.61 10.0 10.00 4.25 63.10) = 56.031% kept O T QG2 VAL 84 - HB VAL 84 2.11 +/- 0.01 51.014% * 41.8583% (0.46 10.0 10.00 4.00 63.10) = 43.967% kept QG2 THR 10 - HB VAL 84 8.15 +/- 1.34 0.055% * 2.1134% (0.46 1.0 1.00 1.00 0.29) = 0.002% QG2 VAL 39 - HB VAL 84 9.76 +/- 1.00 0.007% * 0.0532% (0.58 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB VAL 84 12.00 +/- 1.22 0.002% * 0.0545% (0.59 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 84 11.02 +/- 0.66 0.003% * 0.0396% (0.43 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 13.95 +/- 1.34 0.001% * 0.0571% (0.62 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 15.61 +/- 1.34 0.000% * 0.0517% (0.56 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 84 15.03 +/- 0.64 0.000% * 0.0350% (0.38 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 16.39 +/- 1.07 0.000% * 0.0545% (0.59 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HB VAL 84 15.73 +/- 1.00 0.000% * 0.0216% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 17.67 +/- 1.55 0.000% * 0.0303% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2661 (0.83, 2.26, 31.51 ppm): 11 chemical-shift based assignments, quality = 0.43, support = 4.09, residual support = 63.1: O T QG2 VAL 84 - HB VAL 84 2.11 +/- 0.01 50.989% * 60.4183% (0.50 10.0 10.00 4.00 63.10) = 63.174% kept O T QG1 VAL 84 - HB VAL 84 2.12 +/- 0.01 48.893% * 36.7271% (0.31 10.0 10.00 4.25 63.10) = 36.823% kept QG2 THR 10 - HB VAL 84 8.15 +/- 1.34 0.055% * 2.5315% (0.42 1.0 1.00 1.00 0.29) = 0.003% QD2 LEU 61 - HB VAL 84 8.57 +/- 2.76 0.050% * 0.0488% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB VAL 84 9.76 +/- 1.00 0.007% * 0.0427% (0.36 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 84 11.02 +/- 0.66 0.003% * 0.0630% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB VAL 84 12.00 +/- 1.22 0.002% * 0.0397% (0.33 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 13.95 +/- 1.34 0.001% * 0.0310% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 17.67 +/- 1.55 0.000% * 0.0714% (0.59 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 15.61 +/- 1.34 0.000% * 0.0116% (0.10 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 16.39 +/- 1.07 0.000% * 0.0149% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2662 (0.69, 2.26, 31.51 ppm): 7 chemical-shift based assignments, quality = 0.473, support = 1.8, residual support = 8.16: QG1 VAL 82 - HB VAL 84 4.66 +/- 0.89 88.795% * 81.4396% (0.48 1.82 8.34) = 97.753% kept QG2 THR 10 - HB VAL 84 8.15 +/- 1.34 9.825% * 16.8712% (0.18 1.00 0.29) = 2.241% kept QD1 LEU 57 - HB VAL 84 10.59 +/- 1.47 0.690% * 0.3615% (0.19 0.02 0.02) = 0.003% QD1 ILE 79 - HB VAL 84 12.26 +/- 0.92 0.250% * 0.3615% (0.19 0.02 0.02) = 0.001% QD1 LEU 31 - HB VAL 84 11.92 +/- 1.20 0.371% * 0.2051% (0.11 0.02 0.02) = 0.001% QG2 VAL 73 - HB VAL 84 15.38 +/- 1.03 0.064% * 0.3995% (0.21 0.02 0.02) = 0.000% QG2 VAL 4 - HB VAL 84 23.02 +/- 1.09 0.005% * 0.3615% (0.19 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 1 structures by 0.47 A, kept. Peak 2663 (3.87, 0.85, 63.55 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 5.73, residual support = 56.5: HB3 SER 45 - QG1 VAL 84 2.68 +/- 0.99 99.318% * 87.7845% (0.80 1.00 5.73 56.52) = 99.991% kept T HB THR 41 - QG1 VAL 84 9.98 +/- 1.80 0.085% * 3.7899% (0.99 10.00 0.02 3.47) = 0.004% T HA VAL 39 - QG1 VAL 84 12.05 +/- 0.92 0.082% * 3.8237% (1.00 10.00 0.02 0.02) = 0.004% T HA LEU 68 - QG1 VAL 84 15.87 +/- 1.09 0.017% * 3.0618% (0.80 10.00 0.02 0.02) = 0.001% QB SER 95 - QG1 VAL 84 11.64 +/- 4.22 0.118% * 0.3790% (0.99 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - QG1 VAL 84 10.03 +/- 0.85 0.200% * 0.1063% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - QG1 VAL 84 11.32 +/- 1.45 0.103% * 0.0517% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG1 VAL 84 15.77 +/- 1.24 0.033% * 0.1180% (0.31 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 84 18.35 +/- 1.15 0.007% * 0.3429% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 38 - QG1 VAL 84 14.64 +/- 0.64 0.025% * 0.0851% (0.22 1.00 0.02 0.02) = 0.000% QB SER 103 - QG1 VAL 84 20.64 +/- 4.02 0.010% * 0.0953% (0.25 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 84 33.57 +/- 6.41 0.001% * 0.3617% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 1 structures by 0.23 A, kept. Peak 2664 (3.87, 0.83, 60.63 ppm): 10 chemical-shift based assignments, quality = 0.891, support = 6.86, residual support = 56.5: HB3 SER 45 - QG2 VAL 84 3.68 +/- 0.78 97.954% * 91.3179% (0.89 1.00 6.86 56.52) = 99.972% kept T HB THR 41 - QG2 VAL 84 9.61 +/- 1.52 0.682% * 2.3930% (0.80 10.00 0.02 3.47) = 0.018% T HA VAL 39 - QG2 VAL 84 11.18 +/- 0.93 0.209% * 2.5466% (0.85 10.00 0.02 0.02) = 0.006% T HA LEU 68 - QG2 VAL 84 14.45 +/- 0.81 0.045% * 2.6624% (0.89 10.00 0.02 0.02) = 0.001% QB SER 95 - QG2 VAL 84 12.06 +/- 3.78 0.426% * 0.2393% (0.80 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - QG2 VAL 84 9.45 +/- 0.88 0.552% * 0.1343% (0.45 1.00 0.02 0.02) = 0.001% HA VAL 38 - QG2 VAL 84 13.77 +/- 0.70 0.053% * 0.1134% (0.38 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 84 17.19 +/- 0.91 0.014% * 0.2753% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 VAL 84 14.15 +/- 1.51 0.066% * 0.0426% (0.14 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 84 34.13 +/- 6.54 0.000% * 0.2753% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.08 A, kept. Peak 2665 (8.64, 2.26, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.447, support = 4.81, residual support = 59.9: O HN VAL 84 - HB VAL 84 3.27 +/- 0.50 79.646% * 71.5102% (0.43 10.0 4.73 63.10) = 91.226% kept HN THR 85 - HB VAL 84 4.22 +/- 0.31 19.248% * 28.4577% (0.62 1.0 5.58 27.19) = 8.774% kept HN VAL 82 - HB VAL 84 6.83 +/- 0.44 1.106% * 0.0321% (0.19 1.0 0.02 8.34) = 0.001% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2666 (8.64, 0.85, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.9, support = 6.04, residual support = 37.0: HN THR 85 - QG1 VAL 84 2.59 +/- 0.70 59.188% * 64.6265% (0.98 6.42 27.19) = 72.825% kept HN VAL 84 - QG1 VAL 84 2.71 +/- 0.40 40.423% * 35.3101% (0.69 5.01 63.10) = 27.175% kept HN VAL 82 - QG1 VAL 84 6.56 +/- 0.75 0.389% * 0.0634% (0.31 0.02 8.34) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.02 A, kept. Peak 2667 (8.65, 0.83, 60.63 ppm): 3 chemical-shift based assignments, quality = 0.772, support = 4.86, residual support = 56.6: HN VAL 84 - QG2 VAL 84 2.15 +/- 0.56 88.692% * 34.2031% (0.74 4.43 63.10) = 81.929% kept HN THR 85 - QG2 VAL 84 3.45 +/- 0.50 10.175% * 65.7539% (0.92 6.82 27.19) = 18.069% kept HN VAL 82 - QG2 VAL 84 4.70 +/- 1.05 1.133% * 0.0429% (0.21 0.02 8.34) = 0.001% Distance limit 2.93 A violated in 0 structures by 0.04 A, kept. Peak 2668 (9.06, 0.83, 60.63 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 7.9, residual support = 36.2: HN ARG+ 47 - QG2 VAL 84 3.04 +/- 0.92 100.000% *100.0000% (0.89 7.90 36.16) = 100.000% kept Distance limit 4.05 A violated in 1 structures by 0.11 A, kept. Peak 2669 (3.87, 1.22, 63.55 ppm): 10 chemical-shift based assignments, quality = 0.944, support = 4.62, residual support = 32.6: T HB3 SER 45 - QG2 THR 85 2.94 +/- 0.60 96.799% * 98.9484% (0.94 10.00 4.62 32.58) = 99.997% kept HB THR 41 - QG2 THR 85 7.00 +/- 1.92 2.506% * 0.0938% (0.89 1.00 0.02 0.02) = 0.002% QB SER 95 - QG2 THR 85 12.71 +/- 4.38 0.242% * 0.0938% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 39 - QG2 THR 85 9.96 +/- 1.60 0.170% * 0.0989% (0.94 1.00 0.02 0.02) = 0.000% T HA VAL 38 - QG2 THR 85 12.63 +/- 1.40 0.033% * 0.3926% (0.37 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 85 9.49 +/- 1.37 0.237% * 0.0469% (0.45 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 85 18.17 +/- 0.89 0.003% * 0.0989% (0.94 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 85 15.69 +/- 1.74 0.009% * 0.0183% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 85 20.47 +/- 1.42 0.001% * 0.1037% (0.99 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 85 32.98 +/- 7.31 0.000% * 0.1046% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 2670 (4.21, 1.22, 63.55 ppm): 10 chemical-shift based assignments, quality = 0.601, support = 3.68, residual support = 34.4: O T HB THR 85 - QG2 THR 85 2.16 +/- 0.01 88.668% * 51.1241% (0.61 10.0 10.00 3.73 34.37) = 89.377% kept O T HA THR 85 - QG2 THR 85 3.09 +/- 0.20 11.291% * 47.7208% (0.56 10.0 10.00 3.25 34.37) = 10.623% kept HA LYS+ 92 - QG2 THR 85 10.80 +/- 3.06 0.024% * 0.0778% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 85 16.92 +/- 5.90 0.015% * 0.0778% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 101 - QG2 THR 85 19.28 +/- 5.87 0.002% * 0.0114% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HB THR 2 - QG2 THR 85 27.85 +/- 1.57 0.000% * 0.7781% (0.92 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 85 22.86 +/- 0.92 0.000% * 0.0704% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG2 THR 85 26.15 +/- 1.25 0.000% * 0.0731% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QG2 THR 85 24.97 +/- 1.13 0.000% * 0.0288% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 85 48.51 +/-10.31 0.000% * 0.0378% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2671 (8.20, 1.22, 63.55 ppm): 9 chemical-shift based assignments, quality = 0.603, support = 5.08, residual support = 45.5: HN GLY 86 - QG2 THR 85 2.71 +/- 0.61 91.041% * 63.6668% (0.61 5.17 47.35) = 95.466% kept HN GLY 87 - QG2 THR 85 4.26 +/- 0.32 7.865% * 34.9760% (0.56 3.04 5.93) = 4.531% kept HN ASP- 93 - QG2 THR 85 11.29 +/- 3.61 0.797% * 0.1819% (0.45 0.02 0.02) = 0.002% HN MET 96 - QG2 THR 85 13.99 +/- 4.93 0.259% * 0.1253% (0.31 0.02 0.02) = 0.001% HN LEU 31 - QG2 THR 85 13.81 +/- 1.25 0.009% * 0.2625% (0.65 0.02 0.02) = 0.000% HN GLY 64 - QG2 THR 85 14.70 +/- 1.20 0.009% * 0.2461% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - QG2 THR 85 16.45 +/- 5.66 0.020% * 0.1012% (0.25 0.02 0.02) = 0.000% HN GLY 108 - QG2 THR 85 31.90 +/- 7.39 0.000% * 0.1012% (0.25 0.02 0.02) = 0.000% HN ARG+ 115 - QG2 THR 85 46.02 +/- 9.44 0.000% * 0.3390% (0.83 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2672 (8.64, 1.22, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 4.91, residual support = 34.2: HN THR 85 - QG2 THR 85 2.40 +/- 0.49 95.943% * 63.9181% (1.00 4.94 34.37) = 97.710% kept HN VAL 84 - QG2 THR 85 4.11 +/- 0.70 3.990% * 36.0173% (0.76 3.64 27.19) = 2.290% kept HN VAL 82 - QG2 THR 85 8.30 +/- 0.80 0.067% * 0.0646% (0.25 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2673 (1.06, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.876, support = 6.46, residual support = 173.0: O T HB3 LEU 50 - HB2 LEU 50 1.75 +/- 0.00 99.913% * 98.8680% (0.88 10.0 10.00 6.46 173.04) = 100.000% kept QD2 LEU 71 - HB2 LEU 50 6.71 +/- 1.14 0.071% * 0.0989% (0.88 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 10 - HB2 LEU 50 10.50 +/- 1.53 0.004% * 0.9730% (0.86 1.0 10.00 0.02 0.02) = 0.000% QB ALA 81 - HB2 LEU 50 8.33 +/- 0.89 0.012% * 0.0601% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2674 (1.38, 1.84, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.704, support = 5.86, residual support = 36.2: T HB3 LYS+ 58 - HB2 LEU 50 3.55 +/- 1.47 85.129% * 99.3074% (0.70 10.00 5.86 36.22) = 99.985% kept HB3 LEU 7 - HB2 LEU 50 6.93 +/- 0.89 8.133% * 0.0602% (0.43 1.00 0.02 0.02) = 0.006% HG LEU 28 - HB2 LEU 50 9.17 +/- 1.93 4.019% * 0.1142% (0.81 1.00 0.02 0.02) = 0.005% T QG2 THR 10 - HB2 LEU 50 10.50 +/- 1.53 0.959% * 0.2781% (0.20 10.00 0.02 0.02) = 0.003% HB2 ARG+ 74 - HB2 LEU 50 9.07 +/- 0.86 1.107% * 0.0602% (0.43 1.00 0.02 0.02) = 0.001% HG3 ARG+ 47 - HB2 LEU 50 9.81 +/- 0.93 0.643% * 0.0344% (0.24 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 50 41.39 +/-10.88 0.009% * 0.0344% (0.24 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 50 65.23 +/-13.41 0.000% * 0.1110% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 7 structures by 0.64 A, kept. Peak 2675 (1.38, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.713, support = 5.37, residual support = 36.2: HB3 LYS+ 58 - HB3 LEU 50 3.40 +/- 0.64 95.787% * 98.3712% (0.71 5.37 36.22) = 99.991% kept HB3 LEU 7 - HB3 LEU 50 7.10 +/- 0.96 2.224% * 0.1854% (0.36 0.02 0.02) = 0.004% HG LEU 28 - HB3 LEU 50 9.15 +/- 1.59 0.609% * 0.3912% (0.76 0.02 0.02) = 0.003% HB2 ARG+ 74 - HB3 LEU 50 9.28 +/- 0.85 0.370% * 0.2554% (0.50 0.02 0.02) = 0.001% QB ALA 65 - HB3 LEU 50 11.85 +/- 2.39 0.471% * 0.0696% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB3 LEU 50 9.65 +/- 1.26 0.326% * 0.1004% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 50 10.46 +/- 1.25 0.211% * 0.0997% (0.19 0.02 0.02) = 0.000% QG LYS+ 109 - HB3 LEU 50 41.26 +/-10.85 0.001% * 0.1004% (0.20 0.02 0.02) = 0.000% QG LYS+ 119 - HB3 LEU 50 65.07 +/-13.36 0.000% * 0.4267% (0.83 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.06 A, kept. Peak 2676 (1.84, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 6.46, residual support = 173.0: O T HB2 LEU 50 - HB3 LEU 50 1.75 +/- 0.00 96.578% * 99.5198% (0.87 10.0 10.00 6.46 173.04) = 99.999% kept HB2 LYS+ 58 - HB3 LEU 50 3.89 +/- 0.87 3.413% * 0.0310% (0.27 1.0 1.00 0.02 36.22) = 0.001% QB LYS+ 32 - HB3 LEU 50 9.89 +/- 1.39 0.004% * 0.0690% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB3 LEU 50 12.24 +/- 1.32 0.001% * 0.0950% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG LEU 35 - HB3 LEU 50 11.85 +/- 1.53 0.001% * 0.0568% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HB3 LEU 50 12.24 +/- 1.04 0.001% * 0.0690% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 35 - HB3 LEU 50 12.73 +/- 1.55 0.001% * 0.0568% (0.50 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 50 13.53 +/- 1.81 0.001% * 0.0650% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 46 - HB3 LEU 50 13.11 +/- 0.98 0.001% * 0.0377% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2677 (0.63, 4.04, 51.25 ppm): 5 chemical-shift based assignments, quality = 0.485, support = 4.49, residual support = 29.3: QG1 VAL 4 - HD2 PRO 23 3.04 +/- 0.28 97.994% * 60.8876% (0.49 4.49 29.36) = 99.448% kept QB ALA 24 - HD2 PRO 23 6.84 +/- 0.04 0.850% * 38.8742% (0.41 3.43 22.67) = 0.551% kept QD1 LEU 31 - HD2 PRO 23 7.55 +/- 0.96 1.085% * 0.0755% (0.14 0.02 0.52) = 0.001% QD1 ILE 48 - HD2 PRO 23 11.09 +/- 1.01 0.060% * 0.1116% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HD2 PRO 23 14.14 +/- 0.68 0.011% * 0.0511% (0.09 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2678 (1.39, 4.29, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.478, support = 2.21, residual support = 13.3: QB ALA 65 - HB2 SER 27 4.51 +/- 0.92 82.945% * 31.0756% (0.52 1.41 3.45) = 74.642% kept HG LEU 28 - HB2 SER 27 6.78 +/- 0.79 13.160% * 66.4853% (0.35 4.56 42.27) = 25.338% kept HG3 LYS+ 66 - HB2 SER 27 8.23 +/- 0.98 3.732% * 0.1728% (0.21 0.02 1.64) = 0.019% HB2 ARG+ 74 - HB2 SER 27 16.82 +/- 0.75 0.035% * 0.7609% (0.90 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB2 SER 27 17.60 +/- 1.13 0.028% * 0.6783% (0.81 0.02 0.02) = 0.001% QG2 THR 10 - HB2 SER 27 14.22 +/- 1.34 0.100% * 0.1537% (0.18 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 SER 27 62.41 +/-11.25 0.000% * 0.6733% (0.80 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 1 structures by 0.17 A, kept. Peak 2679 (5.16, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.438, support = 0.02, residual support = 0.02: HA PHE 51 - HG2 ARG+ 47 12.11 +/- 1.33 77.751% * 37.7541% (0.36 0.02 0.02) = 67.944% kept HA LEU 7 - HG2 ARG+ 47 14.94 +/- 1.21 22.249% * 62.2459% (0.60 0.02 0.02) = 32.056% kept Distance limit 4.67 A violated in 20 structures by 6.92 A, eliminated. Peak unassigned. Peak 2680 (4.53, 0.83, 60.63 ppm): 10 chemical-shift based assignments, quality = 0.905, support = 5.37, residual support = 56.5: T HA SER 45 - QG2 VAL 84 3.57 +/- 0.49 93.880% * 98.8747% (0.90 10.00 5.37 56.52) = 99.996% kept HA PHE 91 - QG2 VAL 84 8.76 +/- 2.97 2.153% * 0.0973% (0.89 1.00 0.02 1.30) = 0.002% HA ASP- 93 - QG2 VAL 84 10.23 +/- 4.12 2.503% * 0.0311% (0.28 1.00 0.02 0.02) = 0.001% HB THR 11 - QG2 VAL 84 9.52 +/- 1.03 0.488% * 0.0452% (0.41 1.00 0.02 0.02) = 0.000% HB THR 10 - QG2 VAL 84 8.83 +/- 0.86 0.622% * 0.0344% (0.31 1.00 0.02 0.29) = 0.000% HA THR 41 - QG2 VAL 84 10.08 +/- 0.82 0.231% * 0.0875% (0.80 1.00 0.02 3.47) = 0.000% T HA TYR 100 - QG2 VAL 84 19.02 +/- 3.85 0.013% * 0.6118% (0.56 10.00 0.02 0.02) = 0.000% HA MET 96 - QG2 VAL 84 14.45 +/- 4.24 0.090% * 0.0225% (0.21 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 VAL 84 16.74 +/- 0.68 0.013% * 0.1000% (0.91 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG2 VAL 84 18.71 +/- 0.58 0.006% * 0.0954% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 1 structures by 0.27 A, kept. Peak 2681 (4.18, 4.18, 63.55 ppm): 1 diagonal assignment: * HA THR 85 - HA THR 85 (0.20) kept Peak 2682 (8.65, 4.18, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.21, support = 4.46, residual support = 34.3: O HN THR 85 - HA THR 85 2.87 +/- 0.05 96.187% * 86.8461% (0.21 10.0 4.46 34.37) = 99.411% kept HN VAL 84 - HA THR 85 4.95 +/- 0.20 3.766% * 13.1346% (0.17 1.0 3.78 27.19) = 0.589% kept HN VAL 82 - HA THR 85 10.27 +/- 0.21 0.046% * 0.0193% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2683 (8.19, 4.18, 63.55 ppm): 9 chemical-shift based assignments, quality = 0.198, support = 4.21, residual support = 43.5: O HN GLY 86 - HA THR 85 3.45 +/- 0.12 52.644% * 89.2201% (0.20 10.0 4.40 47.35) = 90.636% kept HN GLY 87 - HA THR 85 3.54 +/- 0.39 46.824% * 10.3636% (0.19 1.0 2.38 5.93) = 9.364% kept HN ASP- 93 - HA THR 85 11.87 +/- 4.74 0.448% * 0.0146% (0.03 1.0 0.02 0.02) = 0.000% HN MET 96 - HA THR 85 16.22 +/- 5.31 0.065% * 0.0648% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 85 19.73 +/- 6.21 0.012% * 0.0572% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA THR 85 17.70 +/- 1.43 0.004% * 0.0892% (0.20 1.0 0.02 0.02) = 0.000% HN LEU 31 - HA THR 85 17.88 +/- 1.17 0.003% * 0.0910% (0.20 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA THR 85 38.70 +/- 8.19 0.000% * 0.0572% (0.13 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA THR 85 55.26 +/-11.06 0.000% * 0.0423% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2684 (1.23, 4.18, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.188, support = 3.25, residual support = 34.4: O T QG2 THR 85 - HA THR 85 3.09 +/- 0.20 99.833% * 99.8333% (0.19 10.0 10.00 3.25 34.37) = 100.000% kept QG2 THR 10 - HA THR 85 9.69 +/- 1.14 0.152% * 0.0654% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HA THR 85 15.02 +/- 2.31 0.012% * 0.0765% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA THR 85 18.50 +/- 1.34 0.003% * 0.0248% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.02 A, kept. Peak 2685 (8.18, 3.93, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.703, support = 2.25, residual support = 4.55: O HN GLY 86 - QA GLY 86 2.24 +/- 0.04 47.804% * 50.4301% (0.76 10.0 2.54 5.60) = 77.205% kept O HN GLY 87 - QA GLY 87 2.28 +/- 0.11 42.520% * 8.6294% (0.26 10.0 1.00 1.37) = 11.751% kept O HN GLY 87 - QA GLY 86 2.97 +/- 0.02 8.598% * 40.1032% (0.78 10.0 1.55 0.57) = 11.043% kept HN GLY 86 - QA GLY 87 4.28 +/- 0.21 1.026% * 0.0168% (0.25 1.0 0.02 0.57) = 0.001% HN MET 96 - QA GLY 86 15.54 +/- 4.31 0.030% * 0.0541% (0.82 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 86 18.54 +/- 5.53 0.010% * 0.0527% (0.79 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA2 GLY 76 29.77 +/- 8.43 0.005% * 0.0532% (0.80 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 87 19.14 +/- 5.22 0.002% * 0.0176% (0.27 1.0 0.02 0.02) = 0.000% HN MET 96 - QA GLY 87 15.73 +/- 3.25 0.001% * 0.0181% (0.27 1.0 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 86 17.00 +/- 1.84 0.000% * 0.0490% (0.74 1.0 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 86 18.04 +/- 1.23 0.000% * 0.0504% (0.76 1.0 0.02 0.02) = 0.000% HN LEU 31 - HA2 GLY 76 17.96 +/- 0.66 0.000% * 0.0494% (0.74 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA2 GLY 76 20.40 +/- 1.36 0.000% * 0.0509% (0.77 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 76 46.02 +/-14.68 0.000% * 0.0532% (0.80 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 76 44.21 +/-14.24 0.000% * 0.0227% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 87 18.45 +/- 1.47 0.000% * 0.0168% (0.25 1.0 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 87 18.53 +/- 1.31 0.000% * 0.0164% (0.25 1.0 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 76 28.32 +/- 5.75 0.000% * 0.0546% (0.82 1.0 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 86 34.91 +/- 8.46 0.000% * 0.0527% (0.79 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 76 26.91 +/- 0.85 0.000% * 0.0509% (0.77 1.0 0.02 0.02) = 0.000% HN TYR 107 - QA GLY 86 33.06 +/- 8.11 0.000% * 0.0225% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 76 27.95 +/- 0.93 0.000% * 0.0521% (0.78 1.0 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 87 35.75 +/- 8.34 0.000% * 0.0176% (0.27 1.0 0.02 0.02) = 0.000% HN TYR 107 - QA GLY 87 33.89 +/- 7.88 0.000% * 0.0075% (0.11 1.0 0.02 0.02) = 0.000% HN SER 113 - QA GLY 86 44.71 +/- 9.88 0.000% * 0.0152% (0.23 1.0 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 76 58.16 +/-15.10 0.000% * 0.0153% (0.23 1.0 0.02 0.02) = 0.000% HN SER 113 - QA GLY 87 45.20 +/-10.06 0.000% * 0.0051% (0.08 1.0 0.02 0.02) = 0.000% HN ALA 116 - QA GLY 86 51.78 +/-11.49 0.000% * 0.0096% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 116 - QA GLY 87 52.13 +/-11.85 0.000% * 0.0032% (0.05 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 76 67.38 +/-15.07 0.000% * 0.0097% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2686 (8.19, 3.95, 45.43 ppm): 27 chemical-shift based assignments, quality = 0.518, support = 1.7, residual support = 3.15: O HN GLY 87 - QA GLY 87 2.28 +/- 0.11 42.497% * 42.9949% (0.75 10.0 1.00 1.37) = 51.127% kept O HN GLY 86 - QA GLY 86 2.24 +/- 0.04 47.785% * 32.2187% (0.28 10.0 2.54 5.60) = 43.080% kept O HN GLY 87 - QA GLY 86 2.97 +/- 0.02 8.595% * 24.0755% (0.27 10.0 1.55 0.57) = 5.790% kept HN GLY 86 - QA GLY 87 4.28 +/- 0.21 1.026% * 0.0893% (0.77 1.0 0.02 0.57) = 0.003% HN ASP- 93 - QA GLY 87 11.04 +/- 2.52 0.036% * 0.0229% (0.20 1.0 0.02 0.02) = 0.000% HN MET 96 - QA GLY 86 15.54 +/- 4.31 0.030% * 0.0210% (0.18 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 86 18.54 +/- 5.53 0.010% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 87 19.14 +/- 5.22 0.002% * 0.0501% (0.43 1.0 0.02 0.02) = 0.000% HN ASP- 93 - QA GLY 86 11.85 +/- 2.73 0.012% * 0.0083% (0.07 1.0 0.02 0.02) = 0.000% HN MET 96 - QA GLY 87 15.73 +/- 3.25 0.001% * 0.0583% (0.51 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA2 GLY 76 29.77 +/- 8.43 0.005% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 87 18.45 +/- 1.47 0.000% * 0.0893% (0.77 1.0 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 87 18.53 +/- 1.31 0.000% * 0.0923% (0.80 1.0 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 86 17.00 +/- 1.84 0.000% * 0.0333% (0.29 1.0 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 86 18.04 +/- 1.23 0.000% * 0.0322% (0.28 1.0 0.02 0.02) = 0.000% HN LEU 31 - HA2 GLY 76 17.96 +/- 0.66 0.000% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA2 GLY 76 20.40 +/- 1.36 0.000% * 0.0072% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 87 35.75 +/- 8.34 0.000% * 0.0501% (0.43 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 76 46.02 +/-14.68 0.000% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 86 34.91 +/- 8.46 0.000% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 76 28.32 +/- 5.75 0.000% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 76 26.91 +/- 0.85 0.000% * 0.0072% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 76 27.95 +/- 0.93 0.000% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - QA GLY 87 50.06 +/-10.96 0.000% * 0.0583% (0.51 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA2 GLY 76 28.56 +/- 3.67 0.000% * 0.0019% (0.02 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - QA GLY 86 49.68 +/-10.69 0.000% * 0.0210% (0.18 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA2 GLY 76 64.65 +/-14.98 0.000% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2689 (8.63, 3.93, 45.75 ppm): 18 chemical-shift based assignments, quality = 0.44, support = 2.05, residual support = 43.8: HN THR 85 - QA GLY 86 4.29 +/- 0.20 62.234% * 65.6068% (0.47 2.11 47.35) = 91.139% kept HN VAL 84 - QA GLY 86 5.54 +/- 0.47 14.491% * 20.6725% (0.18 1.69 7.72) = 6.687% kept HN THR 85 - QA GLY 87 5.67 +/- 0.43 12.682% * 7.5303% (0.16 0.73 5.93) = 2.132% kept HN VAL 82 - QA GLY 86 8.98 +/- 0.81 0.971% * 0.8788% (0.66 0.02 0.02) = 0.019% HN VAL 84 - QA GLY 87 6.32 +/- 0.86 8.556% * 0.0816% (0.06 0.02 2.68) = 0.016% HN VAL 82 - QA GLY 87 9.27 +/- 1.17 0.845% * 0.2935% (0.22 0.02 0.02) = 0.006% HN MET 1 - HA2 GLY 76 18.83 +/- 3.04 0.060% * 0.5825% (0.44 0.02 0.02) = 0.001% HN LEU 61 - QA GLY 86 15.81 +/- 1.48 0.033% * 0.5342% (0.40 0.02 0.02) = 0.000% HN LEU 61 - HA2 GLY 76 17.08 +/- 1.38 0.019% * 0.5389% (0.40 0.02 0.02) = 0.000% HN LEU 57 - HA2 GLY 76 15.17 +/- 0.87 0.035% * 0.2465% (0.18 0.02 0.02) = 0.000% HN VAL 82 - HA2 GLY 76 18.87 +/- 0.41 0.009% * 0.8865% (0.66 0.02 0.02) = 0.000% HN LEU 61 - QA GLY 87 15.49 +/- 1.61 0.037% * 0.1784% (0.13 0.02 0.02) = 0.000% HN LEU 57 - QA GLY 86 19.73 +/- 1.70 0.009% * 0.2443% (0.18 0.02 0.02) = 0.000% HN LEU 57 - QA GLY 87 18.25 +/- 1.91 0.016% * 0.0816% (0.06 0.02 0.02) = 0.000% HN THR 85 - HA2 GLY 76 26.28 +/- 0.40 0.001% * 0.6268% (0.47 0.02 0.02) = 0.000% HN VAL 84 - HA2 GLY 76 24.07 +/- 0.39 0.002% * 0.2465% (0.18 0.02 0.02) = 0.000% HN MET 1 - QA GLY 86 31.70 +/- 2.56 0.000% * 0.5774% (0.43 0.02 0.02) = 0.000% HN MET 1 - QA GLY 87 33.13 +/- 1.71 0.000% * 0.1928% (0.14 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2690 (8.31, 3.93, 45.75 ppm): 27 chemical-shift based assignments, quality = 0.289, support = 0.0195, residual support = 0.0195: HN ASP- 83 - QA GLY 86 5.67 +/- 0.81 62.787% * 3.0704% (0.28 0.02 0.02) = 75.808% kept HN ASP- 83 - QA GLY 87 6.76 +/- 1.45 32.092% * 1.0254% (0.09 0.02 0.02) = 12.941% kept HN VAL 39 - QA GLY 86 11.33 +/- 2.00 1.394% * 8.8231% (0.81 0.02 0.02) = 4.836% kept HN GLN 56 - HA2 GLY 76 12.47 +/- 1.02 0.706% * 7.5843% (0.69 0.02 0.02) = 2.105% kept HN MET 102 - HA2 GLY 76 33.83 +/-11.21 0.885% * 5.8739% (0.54 0.02 0.02) = 2.045% kept HN VAL 39 - QA GLY 87 14.01 +/- 2.08 0.326% * 2.9466% (0.27 0.02 0.02) = 0.378% HN GLU- 3 - HA2 GLY 76 13.59 +/- 1.07 0.569% * 1.5902% (0.15 0.02 0.02) = 0.356% HN LEU 28 - HA2 GLY 76 18.43 +/- 0.86 0.066% * 8.5893% (0.78 0.02 0.02) = 0.223% HN MET 102 - QA GLY 86 22.63 +/- 6.24 0.096% * 5.8230% (0.53 0.02 0.02) = 0.220% HN GLU- 101 - HA2 GLY 76 32.37 +/-10.21 0.158% * 3.0973% (0.28 0.02 0.02) = 0.192% HN LEU 28 - QA GLY 86 18.85 +/- 1.60 0.054% * 8.5149% (0.78 0.02 0.02) = 0.180% HN SER 103 - HA2 GLY 76 35.68 +/-11.40 0.337% * 1.2288% (0.11 0.02 0.02) = 0.163% HN GLU- 101 - QA GLY 86 21.38 +/- 5.47 0.132% * 3.0704% (0.28 0.02 0.02) = 0.159% HN VAL 39 - HA2 GLY 76 21.41 +/- 1.00 0.029% * 8.9002% (0.81 0.02 0.02) = 0.101% HN GLN 56 - QA GLY 86 21.88 +/- 1.62 0.022% * 7.5186% (0.69 0.02 0.02) = 0.066% HN LEU 28 - QA GLY 87 19.83 +/- 1.13 0.047% * 2.8437% (0.26 0.02 0.02) = 0.053% HN MET 102 - QA GLY 87 23.45 +/- 5.93 0.055% * 1.9447% (0.18 0.02 0.02) = 0.042% HN SER 103 - QA GLY 86 24.28 +/- 6.03 0.086% * 1.2182% (0.11 0.02 0.02) = 0.041% HN GLN 56 - QA GLY 87 20.66 +/- 1.85 0.031% * 2.5110% (0.23 0.02 0.02) = 0.031% HN GLU- 101 - QA GLY 87 22.06 +/- 5.29 0.066% * 1.0254% (0.09 0.02 0.02) = 0.027% HN ASP- 83 - HA2 GLY 76 22.26 +/- 0.48 0.020% * 3.0973% (0.28 0.02 0.02) = 0.025% HN SER 103 - QA GLY 87 25.17 +/- 5.81 0.031% * 0.4068% (0.04 0.02 0.02) = 0.005% HN GLU- 3 - QA GLY 86 28.12 +/- 1.56 0.005% * 1.5764% (0.14 0.02 0.02) = 0.003% HN ASP- 112 - HA2 GLY 76 56.61 +/-15.21 0.001% * 3.0973% (0.28 0.02 0.02) = 0.001% HN ASP- 112 - QA GLY 86 43.45 +/- 9.74 0.001% * 3.0704% (0.28 0.02 0.02) = 0.001% HN GLU- 3 - QA GLY 87 29.40 +/- 1.09 0.004% * 0.5265% (0.05 0.02 0.02) = 0.001% HN ASP- 112 - QA GLY 87 43.97 +/- 9.88 0.001% * 1.0254% (0.09 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 16 structures by 1.50 A, eliminated. Peak unassigned. Peak 2691 (6.91, 2.77, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 3.44, residual support = 55.4: O HD22 ASN 88 - QB ASN 88 3.09 +/- 0.44 99.974% * 99.8631% (0.96 10.0 3.44 55.40) = 100.000% kept HN GLY 59 - QB ASN 88 15.05 +/- 1.93 0.017% * 0.0586% (0.56 1.0 0.02 0.02) = 0.000% QD TYR 22 - QB ASN 88 16.31 +/- 1.48 0.006% * 0.0464% (0.45 1.0 0.02 0.02) = 0.000% QD TYR 77 - QB ASN 88 17.73 +/- 1.36 0.004% * 0.0319% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2692 (8.33, 2.77, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.686, support = 4.06, residual support = 54.8: O HN ASN 88 - QB ASN 88 2.37 +/- 0.26 92.181% * 86.3670% (0.68 10.0 4.08 55.40) = 98.767% kept HN ASP- 83 - QB ASN 88 5.94 +/- 2.35 7.708% * 12.8884% (0.96 1.0 2.12 7.50) = 1.232% kept HN THR 11 - QB ASN 88 9.36 +/- 2.34 0.097% * 0.0472% (0.37 1.0 0.02 0.02) = 0.000% HN VAL 39 - QB ASN 88 13.02 +/- 2.83 0.010% * 0.0763% (0.60 1.0 0.02 0.02) = 0.000% HN GLU- 101 - QB ASN 88 20.75 +/- 5.75 0.002% * 0.1213% (0.96 1.0 0.02 0.02) = 0.000% HN GLN 56 - QB ASN 88 18.50 +/- 2.17 0.001% * 0.1050% (0.83 1.0 0.02 0.02) = 0.000% HN LEU 28 - QB ASN 88 17.45 +/- 1.27 0.001% * 0.0864% (0.68 1.0 0.02 0.02) = 0.000% HN ASP- 105 - QB ASN 88 28.77 +/- 6.76 0.000% * 0.0864% (0.68 1.0 0.02 0.02) = 0.000% HN GLU- 3 - QB ASN 88 26.94 +/- 1.31 0.000% * 0.1007% (0.80 1.0 0.02 0.02) = 0.000% HN ASP- 112 - QB ASN 88 43.52 +/- 9.80 0.000% * 0.1213% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2693 (8.47, 2.77, 39.28 ppm): 5 chemical-shift based assignments, quality = 0.985, support = 4.56, residual support = 14.5: HN GLU- 89 - QB ASN 88 3.59 +/- 0.21 99.283% * 99.3345% (0.99 4.56 14.50) = 99.999% kept HN ASP- 15 - QB ASN 88 12.58 +/- 3.95 0.620% * 0.2140% (0.48 0.02 0.02) = 0.001% HN GLU- 60 - QB ASN 88 14.11 +/- 2.46 0.092% * 0.0979% (0.22 0.02 0.02) = 0.000% HN LYS+ 69 - QB ASN 88 21.74 +/- 1.19 0.002% * 0.2667% (0.60 0.02 0.02) = 0.000% HN LEU 68 - QB ASN 88 20.03 +/- 1.26 0.004% * 0.0870% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2694 (7.62, 2.77, 39.28 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 3.44, residual support = 55.4: O HD21 ASN 88 - QB ASN 88 2.46 +/- 0.46 99.916% * 99.7724% (0.96 10.0 3.44 55.40) = 100.000% kept HN PHE 16 - QB ASN 88 13.62 +/- 3.92 0.082% * 0.0710% (0.68 1.0 0.02 0.02) = 0.000% HN TYR 77 - QB ASN 88 20.75 +/- 1.57 0.001% * 0.0710% (0.68 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - QB ASN 88 20.05 +/- 2.17 0.001% * 0.0353% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 75 - QB ASN 88 23.58 +/- 1.37 0.000% * 0.0503% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2695 (0.84, 2.77, 39.28 ppm): 12 chemical-shift based assignments, quality = 0.901, support = 2.31, residual support = 6.92: QG1 VAL 84 - QB ASN 88 4.68 +/- 1.92 41.857% * 52.9859% (0.86 1.00 2.80 7.11) = 63.472% kept QG2 VAL 84 - QB ASN 88 4.62 +/- 1.33 35.386% * 33.4107% (0.99 1.00 1.53 7.11) = 33.835% kept QG2 THR 10 - QB ASN 88 7.41 +/- 2.12 9.985% * 8.9148% (0.69 1.00 0.59 0.02) = 2.548% kept QG2 VAL 39 - QB ASN 88 8.42 +/- 2.68 11.637% * 0.4026% (0.92 1.00 0.02 0.02) = 0.134% QG2 ILE 9 - QB ASN 88 10.97 +/- 2.39 0.469% * 0.3912% (0.89 1.00 0.02 0.02) = 0.005% QG2 ILE 79 - QB ASN 88 10.99 +/- 1.11 0.159% * 0.4352% (0.99 1.00 0.02 0.02) = 0.002% QD2 LEU 61 - QB ASN 88 10.15 +/- 2.48 0.327% * 0.1213% (0.28 1.00 0.02 0.02) = 0.001% T QD1 LEU 68 - QB ASN 88 16.06 +/- 0.93 0.013% * 2.2947% (0.52 10.00 0.02 0.02) = 0.001% QD1 ILE 9 - QB ASN 88 12.97 +/- 2.09 0.081% * 0.3492% (0.80 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - QB ASN 88 14.31 +/- 2.37 0.058% * 0.1955% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - QB ASN 88 18.30 +/- 1.65 0.005% * 0.4126% (0.94 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QB ASN 88 14.86 +/- 1.22 0.022% * 0.0863% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.05 A, kept. Peak 2696 (4.49, 2.47, 41.22 ppm): 24 chemical-shift based assignments, quality = 0.915, support = 2.39, residual support = 30.4: O T HA ASP- 90 - HB3 ASP- 90 2.65 +/- 0.24 89.729% * 85.9231% (0.92 10.0 10.00 2.37 30.53) = 98.907% kept HA THR 14 - QB ASP- 15 4.18 +/- 0.21 6.918% * 12.2941% (0.72 1.0 1.00 3.65 20.81) = 1.091% kept HA ALA 13 - HB3 ASP- 83 6.24 +/- 1.39 1.489% * 0.0172% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 90 12.96 +/- 4.68 0.328% * 0.0694% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - QB ASP- 15 7.31 +/- 0.61 0.324% * 0.0601% (0.64 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 90 - QB ASP- 15 16.21 +/- 5.72 0.020% * 0.7438% (0.79 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 90 - HB3 ASP- 83 10.66 +/- 2.15 0.044% * 0.2123% (0.23 1.0 10.00 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 83 9.10 +/- 1.63 0.319% * 0.0192% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB3 ASP- 83 8.51 +/- 1.93 0.463% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - QB ASP- 15 8.73 +/- 1.06 0.102% * 0.0336% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HB3 ASP- 90 10.62 +/- 1.07 0.039% * 0.0526% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 90 15.67 +/- 5.18 0.018% * 0.0777% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB3 ASP- 83 17.66 +/- 4.43 0.053% * 0.0156% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 90 17.78 +/- 5.36 0.009% * 0.0859% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - QB ASP- 15 17.41 +/- 6.10 0.016% * 0.0455% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HB3 ASP- 83 13.27 +/- 3.07 0.047% * 0.0130% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB3 ASP- 90 15.96 +/- 2.78 0.007% * 0.0630% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 83 9.78 +/- 1.14 0.047% * 0.0088% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB3 ASP- 90 15.54 +/- 4.24 0.010% * 0.0389% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QB ASP- 15 20.44 +/- 6.97 0.005% * 0.0545% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 90 15.18 +/- 2.51 0.006% * 0.0356% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 83 15.85 +/- 2.60 0.004% * 0.0212% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ASP- 15 17.35 +/- 1.41 0.001% * 0.0309% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QB ASP- 15 22.05 +/- 2.75 0.000% * 0.0744% (0.79 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2697 (4.49, 2.55, 41.22 ppm): 8 chemical-shift based assignments, quality = 0.917, support = 3.57, residual support = 30.5: O T HA ASP- 90 - HB2 ASP- 90 2.83 +/- 0.27 97.347% * 99.5100% (0.92 10.0 10.00 3.57 30.53) = 99.998% kept HA ALA 13 - HB2 ASP- 90 13.16 +/- 4.80 2.410% * 0.0804% (0.74 1.0 1.00 0.02 0.02) = 0.002% HA THR 14 - HB2 ASP- 90 15.80 +/- 5.44 0.105% * 0.0900% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HB2 ASP- 90 9.82 +/- 0.85 0.061% * 0.0609% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB2 ASP- 90 15.61 +/- 4.26 0.045% * 0.0450% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB2 ASP- 90 15.13 +/- 2.73 0.015% * 0.0729% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB2 ASP- 90 17.48 +/- 5.72 0.010% * 0.0995% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 90 15.05 +/- 2.51 0.006% * 0.0413% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2698 (8.25, 2.55, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.54, residual support = 30.5: O HN ASP- 90 - HB2 ASP- 90 3.26 +/- 0.47 99.494% * 99.7567% (0.92 10.0 4.54 30.53) = 100.000% kept HN ASP- 93 - HB2 ASP- 90 8.85 +/- 1.08 0.505% * 0.0135% (0.13 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 90 23.97 +/- 3.74 0.001% * 0.0835% (0.77 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 90 27.33 +/- 3.24 0.001% * 0.0897% (0.83 1.0 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 90 45.82 +/- 8.39 0.000% * 0.0566% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.07 A, kept. Peak 2700 (8.25, 4.49, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.876, support = 3.78, residual support = 30.5: O HN ASP- 90 - HA ASP- 90 2.65 +/- 0.29 99.896% * 99.7567% (0.88 10.0 3.78 30.53) = 100.000% kept HN ASP- 93 - HA ASP- 90 8.56 +/- 0.60 0.104% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 90 23.91 +/- 3.60 0.000% * 0.0835% (0.73 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 90 27.45 +/- 3.21 0.000% * 0.0897% (0.79 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 90 45.58 +/- 8.62 0.000% * 0.0566% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2701 (8.06, 4.49, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 3.51, residual support = 21.3: O HN PHE 91 - HA ASP- 90 3.01 +/- 0.48 98.304% * 99.6245% (0.87 10.0 3.51 21.25) = 99.999% kept HN LYS+ 92 - HA ASP- 90 6.20 +/- 0.36 1.683% * 0.0569% (0.50 1.0 0.02 0.02) = 0.001% HN ASP- 44 - HA ASP- 90 14.98 +/- 2.24 0.009% * 0.0251% (0.22 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 90 19.07 +/- 1.92 0.002% * 0.1005% (0.88 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HA ASP- 90 21.36 +/- 2.90 0.001% * 0.0650% (0.57 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 90 26.10 +/- 3.88 0.001% * 0.0310% (0.27 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 90 52.52 +/- 9.69 0.000% * 0.0970% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.09 A, kept. Peak 2702 (8.03, 2.55, 41.22 ppm): 6 chemical-shift based assignments, quality = 0.227, support = 3.99, residual support = 20.5: HN PHE 91 - HB2 ASP- 90 3.19 +/- 0.60 96.991% * 44.3962% (0.21 4.09 21.25) = 96.403% kept HN LYS+ 92 - HB2 ASP- 90 6.16 +/- 0.83 2.988% * 53.7679% (0.80 1.27 0.02) = 3.597% kept HN ASP- 44 - HB2 ASP- 90 14.90 +/- 1.98 0.017% * 0.9719% (0.92 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 90 18.98 +/- 2.09 0.003% * 0.2708% (0.26 0.02 0.02) = 0.000% HN LYS+ 109 - HB2 ASP- 90 40.57 +/- 7.53 0.000% * 0.1928% (0.18 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 90 52.70 +/- 9.49 0.000% * 0.4004% (0.38 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.07 A, kept. Peak 2703 (8.26, 2.47, 41.22 ppm): 18 chemical-shift based assignments, quality = 0.875, support = 3.28, residual support = 30.5: O HN ASP- 90 - HB3 ASP- 90 2.96 +/- 0.40 99.528% * 99.3635% (0.87 10.0 3.28 30.53) = 100.000% kept HN ASP- 90 - HB3 ASP- 83 8.95 +/- 1.91 0.364% * 0.0246% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 90 - QB ASP- 15 15.17 +/- 5.19 0.080% * 0.0860% (0.76 1.0 0.02 0.02) = 0.000% HN SER 103 - QB ASP- 15 26.83 +/-10.41 0.016% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 52 - QB ASP- 15 19.36 +/- 2.34 0.002% * 0.0552% (0.49 1.0 0.02 0.02) = 0.000% HN ASP- 55 - QB ASP- 15 19.99 +/- 3.24 0.003% * 0.0227% (0.20 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 90 24.05 +/- 3.61 0.001% * 0.0637% (0.56 1.0 0.02 0.02) = 0.000% HN ASP- 70 - QB ASP- 15 25.61 +/- 0.90 0.000% * 0.0907% (0.80 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB3 ASP- 90 27.64 +/- 3.08 0.000% * 0.1048% (0.92 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 90 27.01 +/- 6.11 0.001% * 0.0184% (0.16 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB3 ASP- 90 25.28 +/- 3.87 0.001% * 0.0262% (0.23 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 83 21.25 +/- 0.68 0.001% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB3 ASP- 83 24.29 +/- 1.17 0.000% * 0.0259% (0.23 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 83 26.89 +/- 6.16 0.002% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% HN THR 111 - QB ASP- 15 42.65 +/-13.50 0.000% * 0.0310% (0.27 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB3 ASP- 83 22.90 +/- 1.14 0.001% * 0.0065% (0.06 1.0 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 90 46.05 +/- 8.91 0.000% * 0.0358% (0.32 1.0 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 83 45.94 +/-10.24 0.000% * 0.0089% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2704 (8.08, 2.45, 41.54 ppm): 27 chemical-shift based assignments, quality = 0.168, support = 4.54, residual support = 41.8: O HN ASP- 54 - HB3 ASP- 54 3.35 +/- 0.25 67.245% * 91.4017% (0.17 10.0 4.57 42.48) = 96.777% kept HN PHE 91 - HB3 ASP- 90 3.92 +/- 0.70 32.411% * 6.3137% (0.06 1.0 3.93 21.25) = 3.222% kept HN PHE 91 - HB3 ASP- 83 10.21 +/- 1.98 0.192% * 0.1535% (0.29 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 83 12.22 +/- 1.55 0.059% * 0.1263% (0.24 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 54 46.06 +/-13.45 0.075% * 0.0376% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 83 16.87 +/- 1.42 0.006% * 0.3417% (0.64 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 54 17.94 +/- 1.95 0.004% * 0.0591% (0.11 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 83 23.75 +/- 1.07 0.001% * 0.4091% (0.77 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 83 22.48 +/- 1.05 0.001% * 0.2646% (0.50 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 90 21.51 +/- 2.62 0.001% * 0.0716% (0.13 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 90 19.12 +/- 2.41 0.003% * 0.0265% (0.05 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 83 34.39 +/- 7.95 0.000% * 0.1682% (0.32 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 90 26.22 +/- 3.85 0.000% * 0.0857% (0.16 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 54 25.95 +/- 1.00 0.000% * 0.0763% (0.14 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 90 25.72 +/- 3.10 0.000% * 0.0554% (0.10 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 27.40 +/- 4.11 0.000% * 0.0343% (0.06 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 54 25.57 +/- 1.00 0.000% * 0.0282% (0.05 1.0 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 83 31.59 +/- 2.05 0.000% * 0.0810% (0.15 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 90 34.83 +/- 6.97 0.000% * 0.0352% (0.07 1.0 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 54 27.21 +/- 1.97 0.000% * 0.0181% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 54 64.29 +/-16.89 0.000% * 0.0181% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 83 52.97 +/-11.63 0.000% * 0.0810% (0.15 1.0 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 90 36.38 +/- 3.13 0.000% * 0.0170% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 83 65.05 +/-14.27 0.000% * 0.0554% (0.10 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 90 52.93 +/-10.05 0.000% * 0.0170% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 54 76.74 +/-17.83 0.000% * 0.0124% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 90 64.56 +/-12.59 0.000% * 0.0116% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2705 (8.06, 4.52, 58.05 ppm): 14 chemical-shift based assignments, quality = 0.485, support = 3.39, residual support = 31.8: O HN LYS+ 92 - HA PHE 91 2.30 +/- 0.07 80.318% * 36.2632% (0.40 10.0 2.89 8.45) = 69.986% kept O HN PHE 91 - HA PHE 91 2.91 +/- 0.03 19.675% * 63.4849% (0.69 10.0 4.56 86.09) = 30.014% kept HN ASP- 44 - HA PHE 91 14.79 +/- 2.37 0.002% * 0.0160% (0.17 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA PHE 91 18.58 +/- 2.00 0.000% * 0.0641% (0.70 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HA PHE 91 20.28 +/- 3.64 0.000% * 0.0414% (0.45 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA TYR 100 20.14 +/- 4.79 0.001% * 0.0102% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA TYR 100 18.81 +/- 3.72 0.001% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HA TYR 100 22.80 +/- 6.57 0.001% * 0.0067% (0.07 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA TYR 100 22.23 +/- 4.54 0.000% * 0.0103% (0.11 1.0 0.02 0.02) = 0.000% HN ASP- 44 - HA TYR 100 20.51 +/- 5.24 0.001% * 0.0026% (0.03 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA PHE 91 25.91 +/- 3.59 0.000% * 0.0198% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA TYR 100 33.57 +/- 8.05 0.000% * 0.0032% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA PHE 91 52.25 +/- 8.52 0.000% * 0.0618% (0.68 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA TYR 100 40.20 +/- 2.57 0.000% * 0.0100% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2706 (4.51, 3.07, 39.28 ppm): 12 chemical-shift based assignments, quality = 0.157, support = 4.37, residual support = 85.1: O T HA PHE 91 - HB2 PHE 91 2.77 +/- 0.26 93.681% * 58.0429% (0.15 10.0 10.00 4.38 86.09) = 98.441% kept HA ASP- 90 - HB2 PHE 91 5.61 +/- 0.49 2.128% * 40.1524% (0.53 1.0 1.00 3.99 21.25) = 1.547% kept HA ASP- 93 - HB2 PHE 91 6.07 +/- 0.56 1.179% * 0.2933% (0.77 1.0 1.00 0.02 0.15) = 0.006% HA ALA 13 - HB2 PHE 91 13.80 +/- 4.72 2.070% * 0.0731% (0.19 1.0 1.00 0.02 0.02) = 0.003% HA MET 96 - HB2 PHE 91 12.03 +/- 2.49 0.155% * 0.2875% (0.75 1.0 1.00 0.02 0.59) = 0.001% HA THR 62 - HB2 PHE 91 15.57 +/- 7.37 0.268% * 0.1543% (0.40 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB2 PHE 91 16.07 +/- 5.55 0.162% * 0.2544% (0.66 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HB2 PHE 91 15.86 +/- 3.96 0.085% * 0.1779% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - HB2 PHE 91 11.22 +/- 4.22 0.228% * 0.0653% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB2 PHE 91 15.47 +/- 3.87 0.044% * 0.2831% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 PHE 91 23.80 +/- 3.70 0.000% * 0.0731% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB2 PHE 91 26.77 +/- 2.79 0.000% * 0.1428% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2707 (4.53, 2.98, 39.28 ppm): 22 chemical-shift based assignments, quality = 0.666, support = 4.36, residual support = 85.4: O T HA PHE 91 - HB3 PHE 91 2.62 +/- 0.23 55.982% * 96.0150% (0.68 10.0 10.00 4.36 86.09) = 97.874% kept O T HA TYR 100 - HB2 TYR 100 2.74 +/- 0.19 42.960% * 2.7159% (0.02 10.0 10.00 4.26 51.95) = 2.125% kept HA ASP- 93 - HB3 PHE 91 6.24 +/- 0.86 0.525% * 0.0560% (0.40 1.0 1.00 0.02 0.15) = 0.001% HA MET 96 - HB3 PHE 91 12.15 +/- 2.99 0.298% * 0.0431% (0.31 1.0 1.00 0.02 0.59) = 0.000% HA SER 45 - HB3 PHE 91 10.97 +/- 4.14 0.077% * 0.0997% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HB3 PHE 91 15.62 +/- 3.94 0.035% * 0.1127% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB3 PHE 91 15.21 +/- 4.09 0.049% * 0.0744% (0.53 1.0 1.00 0.02 0.02) = 0.000% T HA TYR 100 - HB3 PHE 91 19.50 +/- 4.61 0.003% * 0.4726% (0.33 1.0 10.00 0.02 0.02) = 0.000% HA THR 14 - HB3 PHE 91 15.87 +/- 5.40 0.043% * 0.0256% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HB3 PHE 91 14.46 +/- 3.86 0.018% * 0.0227% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HA PHE 91 - HB2 TYR 100 20.87 +/- 4.43 0.001% * 0.0552% (0.04 1.0 10.00 0.02 0.02) = 0.000% T HA SER 45 - HB2 TYR 100 22.00 +/- 6.05 0.001% * 0.0573% (0.04 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 PHE 91 23.67 +/- 3.77 0.000% * 0.1031% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB2 TYR 100 13.47 +/- 1.50 0.004% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HB2 TYR 100 21.94 +/- 6.09 0.001% * 0.0065% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB3 PHE 91 26.71 +/- 2.72 0.000% * 0.1150% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 TYR 100 27.11 +/- 7.07 0.001% * 0.0059% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - HB2 TYR 100 25.50 +/- 7.84 0.002% * 0.0015% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HB2 TYR 100 18.33 +/- 2.56 0.001% * 0.0032% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB2 TYR 100 25.00 +/- 6.52 0.001% * 0.0043% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB2 TYR 100 28.81 +/- 6.96 0.000% * 0.0066% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HB2 TYR 100 24.20 +/- 5.34 0.000% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2708 (8.05, 2.98, 39.28 ppm): 14 chemical-shift based assignments, quality = 0.721, support = 4.09, residual support = 79.9: O HN PHE 91 - HB3 PHE 91 3.07 +/- 0.52 64.542% * 86.1040% (0.73 10.0 4.13 86.09) = 92.030% kept HN LYS+ 92 - HB3 PHE 91 3.72 +/- 0.63 35.429% * 13.5844% (0.62 1.0 3.70 8.45) = 7.970% kept HN ASP- 44 - HB3 PHE 91 13.99 +/- 2.65 0.013% * 0.0395% (0.33 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 PHE 91 17.54 +/- 2.18 0.002% * 0.0908% (0.77 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 PHE 91 19.24 +/- 3.72 0.002% * 0.0430% (0.36 1.0 0.02 0.02) = 0.000% HN ASP- 44 - HB2 TYR 100 21.25 +/- 6.15 0.005% * 0.0023% (0.02 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 TYR 100 21.37 +/- 4.77 0.002% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 91 24.87 +/- 4.10 0.000% * 0.0168% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 TYR 100 20.14 +/- 3.69 0.002% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 TYR 100 22.93 +/- 5.02 0.001% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB2 TYR 100 23.51 +/- 7.11 0.001% * 0.0025% (0.02 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 91 52.51 +/- 8.88 0.000% * 0.0958% (0.81 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 TYR 100 34.32 +/- 8.01 0.000% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 TYR 100 39.67 +/- 2.85 0.000% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.06, 3.07, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.755, support = 4.12, residual support = 83.8: O HN PHE 91 - HB2 PHE 91 2.87 +/- 0.61 74.411% * 91.6914% (0.77 10.0 4.13 86.09) = 97.083% kept HN LYS+ 92 - HB2 PHE 91 3.82 +/- 0.50 25.576% * 8.0140% (0.37 1.0 3.59 8.45) = 2.917% kept HN ASP- 44 - HB2 PHE 91 14.17 +/- 2.80 0.009% * 0.0181% (0.15 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 PHE 91 17.69 +/- 2.22 0.002% * 0.0909% (0.76 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB2 PHE 91 19.30 +/- 3.86 0.002% * 0.0666% (0.56 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 PHE 91 24.98 +/- 4.09 0.000% * 0.0344% (0.29 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 PHE 91 52.55 +/- 8.55 0.000% * 0.0846% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2710 (7.17, 3.07, 39.28 ppm): 3 chemical-shift based assignments, quality = 0.496, support = 4.9, residual support = 86.1: O T QD PHE 91 - HB2 PHE 91 2.45 +/- 0.16 100.000% * 99.8222% (0.50 10.0 10.00 4.90 86.09) = 100.000% kept HH2 TRP 117 - HB2 PHE 91 61.25 +/-13.53 0.000% * 0.1540% (0.76 1.0 1.00 0.02 0.02) = 0.000% HD1 TRP 117 - HB2 PHE 91 60.38 +/-10.82 0.000% * 0.0238% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2711 (7.17, 2.98, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 4.89, residual support = 86.1: O T QD PHE 91 - HB3 PHE 91 2.45 +/- 0.14 99.996% * 99.7548% (0.53 10.0 10.00 4.89 86.09) = 100.000% kept T QD PHE 91 - HB2 TYR 100 18.50 +/- 4.21 0.004% * 0.0573% (0.03 1.0 10.00 0.02 0.02) = 0.000% HH2 TRP 117 - HB3 PHE 91 61.22 +/-13.76 0.000% * 0.1539% (0.81 1.0 1.00 0.02 0.02) = 0.000% HD1 TRP 117 - HB3 PHE 91 60.33 +/-11.14 0.000% * 0.0238% (0.13 1.0 1.00 0.02 0.02) = 0.000% HH2 TRP 117 - HB2 TYR 100 49.99 +/- 8.35 0.000% * 0.0088% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD1 TRP 117 - HB2 TYR 100 48.57 +/- 4.85 0.000% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2712 (4.51, 2.70, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.961, support = 2.96, residual support = 27.0: O T HA ASP- 93 - HB2 ASP- 93 2.73 +/- 0.27 95.754% * 99.1492% (0.96 10.0 10.00 2.96 26.98) = 99.998% kept HA MET 96 - HB2 ASP- 93 8.00 +/- 1.79 0.759% * 0.0959% (0.93 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - HB2 ASP- 93 12.67 +/- 6.57 2.411% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB2 ASP- 93 17.79 +/- 5.41 0.421% * 0.0830% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB2 ASP- 93 16.83 +/- 8.95 0.156% * 0.0484% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB2 ASP- 93 16.30 +/- 4.45 0.217% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - HB2 ASP- 93 8.06 +/- 0.81 0.173% * 0.0221% (0.21 1.0 1.00 0.02 0.15) = 0.000% HA THR 41 - HB2 ASP- 93 16.40 +/- 5.07 0.054% * 0.0643% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HB2 ASP- 93 10.41 +/- 1.27 0.042% * 0.0643% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB2 ASP- 93 17.17 +/- 3.61 0.010% * 0.0974% (0.94 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 20 - HB2 ASP- 93 23.58 +/- 4.52 0.002% * 0.2763% (0.27 1.0 10.00 0.02 0.02) = 0.000% HA PRO 23 - HB2 ASP- 93 26.26 +/- 4.91 0.000% * 0.0523% (0.51 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2713 (4.50, 2.59, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.929, support = 2.96, residual support = 27.0: O T HA ASP- 93 - HB3 ASP- 93 2.52 +/- 0.24 98.636% * 99.2737% (0.93 10.0 10.00 2.96 26.98) = 99.999% kept HA MET 96 - HB3 ASP- 93 7.69 +/- 2.21 0.706% * 0.1026% (0.96 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB3 ASP- 93 17.63 +/- 4.92 0.362% * 0.0993% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 93 16.80 +/- 9.06 0.132% * 0.0707% (0.66 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 93 16.26 +/- 3.98 0.074% * 0.0386% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HB3 ASP- 93 10.79 +/- 1.17 0.032% * 0.0859% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HB3 ASP- 93 16.16 +/- 5.11 0.048% * 0.0461% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB3 ASP- 93 16.98 +/- 3.45 0.008% * 0.0892% (0.84 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 20 - HB3 ASP- 93 23.16 +/- 4.58 0.001% * 0.1587% (0.15 1.0 10.00 0.02 0.02) = 0.000% HA PRO 23 - HB3 ASP- 93 25.87 +/- 5.15 0.000% * 0.0351% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2714 (3.85, 4.32, 59.66 ppm): 22 chemical-shift based assignments, quality = 0.508, support = 1.99, residual support = 10.9: O T QB SER 95 - HA SER 95 2.35 +/- 0.16 94.996% * 95.5913% (0.51 10.0 10.00 1.99 10.87) = 99.975% kept T HA1 GLY 64 - HA SER 95 17.13 +/-11.18 2.813% * 0.7453% (0.40 1.0 10.00 0.02 0.14) = 0.023% T HB3 SER 67 - HA LYS+ 69 6.03 +/- 0.84 0.538% * 0.3236% (0.17 1.0 10.00 0.02 31.48) = 0.002% HA LEU 68 - HA LYS+ 69 4.69 +/- 0.04 1.627% * 0.0240% (0.13 1.0 1.00 0.02 46.60) = 0.000% T HA VAL 39 - HA SER 95 19.32 +/- 3.74 0.001% * 0.8516% (0.45 1.0 10.00 0.02 0.02) = 0.000% T HA1 GLY 64 - HA LYS+ 69 13.99 +/- 0.93 0.002% * 0.4882% (0.26 1.0 10.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 95 22.07 +/- 6.47 0.006% * 0.1100% (0.58 1.0 1.00 0.02 0.02) = 0.000% T QB SER 95 - HA LYS+ 69 22.00 +/- 7.32 0.001% * 0.6261% (0.33 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 95 15.90 +/- 5.44 0.009% * 0.0366% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA SER 95 18.76 +/- 4.58 0.002% * 0.0956% (0.51 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA SER 95 19.71 +/- 2.24 0.000% * 0.1006% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 95 23.49 +/- 8.89 0.001% * 0.0494% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA SER 95 21.43 +/- 7.34 0.001% * 0.0366% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA LYS+ 69 22.40 +/- 1.67 0.000% * 0.0720% (0.38 1.0 1.00 0.02 0.02) = 0.000% T QB SER 113 - HA LYS+ 69 52.33 +/-11.28 0.000% * 0.2150% (0.11 1.0 10.00 0.02 0.02) = 0.000% QB SER 103 - HA LYS+ 69 31.14 +/- 7.08 0.000% * 0.0659% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA LYS+ 69 45.76 +/-11.08 0.000% * 0.0387% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA LYS+ 69 23.05 +/- 0.85 0.000% * 0.0558% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA LYS+ 69 25.11 +/- 1.09 0.000% * 0.0626% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA LYS+ 69 23.82 +/- 0.74 0.000% * 0.0240% (0.13 1.0 1.00 0.02 0.02) = 0.000% T QB SER 113 - HA SER 95 43.76 +/- 5.53 0.000% * 0.3283% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 95 36.17 +/- 4.70 0.000% * 0.0590% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.55, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.773, support = 4.2, residual support = 57.1: O T HB3 LYS+ 69 - HA LYS+ 69 2.49 +/- 0.20 79.928% * 55.7295% (0.80 10.0 10.00 4.20 57.07) = 83.870% kept T QD LYS+ 69 - HA LYS+ 69 3.40 +/- 0.58 19.936% * 42.9703% (0.62 1.0 10.00 4.20 57.07) = 16.130% kept T HG2 LYS+ 66 - HA LYS+ 69 8.20 +/- 1.24 0.087% * 0.3637% (0.52 1.0 10.00 0.02 4.65) = 0.001% T HG2 LYS+ 66 - HA SER 95 20.44 +/- 9.47 0.013% * 0.1780% (0.26 1.0 10.00 0.02 0.14) = 0.000% HG LEU 61 - HA LYS+ 69 13.27 +/- 2.27 0.008% * 0.0532% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 69 11.13 +/- 1.22 0.012% * 0.0348% (0.50 1.0 1.00 0.02 0.02) = 0.000% T QD LYS+ 69 - HA SER 95 23.74 +/- 7.69 0.001% * 0.2103% (0.30 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 69 - HA SER 95 25.77 +/- 7.76 0.000% * 0.2727% (0.39 1.0 10.00 0.02 0.02) = 0.000% HG LEU 61 - HA SER 95 19.03 +/- 6.61 0.003% * 0.0260% (0.37 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA LYS+ 69 11.72 +/- 0.96 0.008% * 0.0087% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LYS+ 69 17.37 +/- 0.84 0.001% * 0.0532% (0.77 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA SER 95 23.32 +/- 4.62 0.001% * 0.0260% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LYS+ 69 16.79 +/- 1.00 0.001% * 0.0140% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA SER 95 23.20 +/- 5.55 0.000% * 0.0170% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA SER 95 20.44 +/- 5.47 0.001% * 0.0069% (0.10 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA SER 95 24.17 +/- 4.96 0.001% * 0.0042% (0.06 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - HA LYS+ 69 65.56 +/-11.46 0.000% * 0.0211% (0.30 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - HA SER 95 55.71 +/- 7.65 0.000% * 0.0103% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2719 (1.42, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.495, support = 1.44, residual support = 3.04: T QB ALA 65 - HA SER 95 15.40 +/-10.33 37.928% * 22.5735% (0.33 10.00 1.33 2.30) = 60.461% kept T HG3 LYS+ 66 - HA LYS+ 69 7.29 +/- 1.36 7.001% * 71.3076% (0.81 10.00 1.72 4.65) = 35.255% kept HB2 ARG+ 74 - HA LYS+ 69 5.67 +/- 1.20 52.186% * 1.0445% (0.28 1.00 0.74 0.15) = 3.849% kept T QB ALA 65 - HA LYS+ 69 10.26 +/- 1.32 1.429% * 4.2462% (0.68 10.00 0.12 0.02) = 0.428% HB3 LYS+ 58 - HA LYS+ 69 11.13 +/- 1.22 0.442% * 0.0798% (0.78 1.00 0.02 0.02) = 0.002% HG2 LYS+ 58 - HA LYS+ 69 11.84 +/- 1.00 0.333% * 0.0785% (0.77 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 66 - HA SER 95 21.44 +/- 9.22 0.050% * 0.4052% (0.40 10.00 0.02 0.14) = 0.001% QB ALA 13 - HA SER 95 15.96 +/- 2.83 0.169% * 0.0352% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HA LYS+ 69 16.20 +/- 1.38 0.061% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA LYS+ 69 15.24 +/- 0.76 0.067% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA SER 95 14.99 +/- 2.01 0.114% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 13 - HA LYS+ 69 20.80 +/- 0.67 0.009% * 0.0720% (0.70 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 69 16.52 +/- 1.15 0.050% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA SER 95 23.20 +/- 5.55 0.016% * 0.0391% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA SER 95 22.95 +/- 5.12 0.089% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA SER 95 24.52 +/- 5.61 0.013% * 0.0384% (0.37 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HA SER 95 19.82 +/- 3.46 0.040% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA SER 95 26.81 +/- 5.85 0.003% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 10 structures by 0.71 A, kept. Peak 2720 (1.25, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.563, support = 0.0199, residual support = 0.0199: HG LEU 31 - HA LYS+ 69 9.95 +/- 1.19 18.325% * 14.4701% (0.77 0.02 0.02) = 36.814% kept HG LEU 50 - HA LYS+ 69 9.94 +/- 0.51 15.887% * 12.2487% (0.65 0.02 0.02) = 27.017% kept HG13 ILE 79 - HA LYS+ 69 9.73 +/- 0.59 18.784% * 4.2531% (0.23 0.02 0.02) = 11.092% kept HB3 LEU 61 - HA SER 95 18.02 +/- 7.81 10.773% * 6.4933% (0.34 0.02 0.02) = 9.712% kept HB3 LEU 61 - HA LYS+ 69 14.08 +/- 1.72 2.260% * 13.2689% (0.70 0.02 0.02) = 4.164% kept HB3 LYS+ 58 - HA LYS+ 69 11.13 +/- 1.22 9.384% * 2.6854% (0.14 0.02 0.02) = 3.499% kept QG2 THR 85 - HA SER 95 14.40 +/- 4.81 14.599% * 1.3110% (0.07 0.02 0.02) = 2.657% kept QG LYS+ 99 - HA SER 95 12.39 +/- 1.09 4.944% * 2.0813% (0.11 0.02 0.02) = 1.429% kept HG LEU 31 - HA SER 95 19.34 +/- 5.58 1.285% * 7.0811% (0.37 0.02 0.02) = 1.263% kept QG2 THR 10 - HA SER 95 14.99 +/- 2.01 1.734% * 3.9476% (0.21 0.02 0.02) = 0.951% kept QG2 THR 10 - HA LYS+ 69 16.52 +/- 1.15 0.732% * 8.0668% (0.43 0.02 0.02) = 0.819% kept QG LYS+ 99 - HA LYS+ 69 25.44 +/- 5.91 0.328% * 4.2531% (0.23 0.02 0.02) = 0.194% HG LEU 50 - HA SER 95 22.71 +/- 4.91 0.231% * 5.9941% (0.32 0.02 0.02) = 0.193% HG13 ILE 79 - HA SER 95 21.22 +/- 4.42 0.333% * 2.0813% (0.11 0.02 0.02) = 0.096% QG2 THR 85 - HA LYS+ 69 21.96 +/- 0.86 0.135% * 2.6789% (0.14 0.02 0.02) = 0.050% HB3 LYS+ 58 - HA SER 95 23.20 +/- 5.55 0.260% * 1.3141% (0.07 0.02 0.02) = 0.047% QB ALA 116 - HA LYS+ 69 55.62 +/-10.42 0.004% * 5.2179% (0.28 0.02 0.02) = 0.003% QB ALA 116 - HA SER 95 46.91 +/- 6.16 0.002% * 2.5534% (0.14 0.02 0.02) = 0.001% Distance limit 3.76 A violated in 20 structures by 3.42 A, eliminated. Peak unassigned. Peak 2721 (6.45, 4.34, 59.66 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 3.91, residual support = 30.2: T QE TYR 5 - HA LYS+ 69 2.09 +/- 0.50 100.000% * 99.9511% (0.73 10.00 3.91 30.19) = 100.000% kept QE TYR 5 - HA SER 95 23.09 +/- 6.29 0.000% * 0.0489% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2722 (6.43, 4.32, 59.66 ppm): 2 chemical-shift based assignments, quality = 0.297, support = 3.91, residual support = 30.2: T QE TYR 5 - HA LYS+ 69 2.09 +/- 0.50 100.000% * 99.8476% (0.30 10.00 3.91 30.19) = 100.000% kept QE TYR 5 - HA SER 95 23.09 +/- 6.29 0.000% * 0.1524% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2723 (8.22, 2.59, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.929, support = 3.02, residual support = 27.0: O HN ASP- 93 - HB3 ASP- 93 3.30 +/- 0.35 99.898% * 99.7755% (0.93 10.0 3.02 26.98) = 100.000% kept HN ASP- 90 - HB3 ASP- 93 10.95 +/- 1.49 0.101% * 0.0205% (0.19 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 93 24.26 +/- 4.80 0.001% * 0.0544% (0.51 1.0 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 93 43.89 +/- 6.63 0.000% * 0.0828% (0.77 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 ASP- 93 53.83 +/- 7.34 0.000% * 0.0669% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2724 (8.55, 2.59, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 4.39, residual support = 25.9: HN GLU- 94 - HB3 ASP- 93 3.50 +/- 0.39 99.998% * 99.5468% (0.58 4.39 25.93) = 100.000% kept HN TYR 22 - HB3 ASP- 93 23.76 +/- 4.38 0.002% * 0.4532% (0.58 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2725 (8.22, 2.70, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.929, support = 3.02, residual support = 27.0: O HN ASP- 93 - HB2 ASP- 93 2.83 +/- 0.35 99.926% * 99.7755% (0.93 10.0 3.02 26.98) = 100.000% kept HN ASP- 90 - HB2 ASP- 93 10.58 +/- 2.00 0.073% * 0.0205% (0.19 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 93 24.45 +/- 4.58 0.001% * 0.0544% (0.51 1.0 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 93 44.07 +/- 6.47 0.000% * 0.0828% (0.77 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 93 53.96 +/- 7.20 0.000% * 0.0669% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2726 (8.55, 2.70, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 4.39, residual support = 25.9: HN GLU- 94 - HB2 ASP- 93 3.93 +/- 0.40 99.997% * 99.5466% (0.58 4.39 25.93) = 100.000% kept HN TYR 22 - HB2 ASP- 93 24.16 +/- 4.17 0.003% * 0.4534% (0.58 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2728 (8.55, 4.51, 54.16 ppm): 4 chemical-shift based assignments, quality = 0.483, support = 4.18, residual support = 25.9: O HN GLU- 94 - HA ASP- 93 2.32 +/- 0.04 99.570% * 99.8482% (0.48 10.0 4.18 25.93) = 100.000% kept HN TYR 22 - HA LYS+ 20 5.76 +/- 0.12 0.429% * 0.0260% (0.13 1.0 0.02 43.42) = 0.000% HN GLU- 94 - HA LYS+ 20 22.91 +/- 4.72 0.001% * 0.0260% (0.13 1.0 0.02 0.02) = 0.000% HN TYR 22 - HA ASP- 93 23.66 +/- 3.81 0.000% * 0.0998% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2729 (7.55, 4.51, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.311, support = 10.7, residual support = 120.5: O HN LYS+ 21 - HA LYS+ 20 2.28 +/- 0.06 100.000% * 99.8029% (0.31 10.0 10.68 120.50) = 100.000% kept HN LYS+ 21 - HA ASP- 93 24.18 +/- 4.10 0.000% * 0.1971% (0.61 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.84, 4.00, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 3.31, residual support = 37.5: O HN VAL 97 - HA VAL 97 2.75 +/- 0.23 99.988% * 99.8678% (0.91 10.0 3.31 37.47) = 100.000% kept HN LYS+ 118 - HA VAL 114 12.59 +/- 0.31 0.012% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 97 28.49 +/- 6.33 0.001% * 0.0743% (0.68 1.0 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 114 62.93 +/-15.90 0.000% * 0.0114% (0.10 1.0 0.02 0.02) = 0.000% HN VAL 97 - HA VAL 114 47.70 +/- 4.87 0.000% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 97 56.14 +/- 6.23 0.000% * 0.0270% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2732 (8.40, 4.00, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 2.94, residual support = 17.1: O HN GLU- 98 - HA VAL 97 2.52 +/- 0.25 99.444% * 99.6916% (0.99 10.0 2.94 17.10) = 100.000% kept HN SER 95 - HA VAL 97 6.91 +/- 1.00 0.548% * 0.0411% (0.41 1.0 0.02 1.17) = 0.000% HN ARG+ 110 - HA VAL 114 13.62 +/- 0.72 0.005% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 97 19.76 +/- 4.67 0.002% * 0.0375% (0.37 1.0 0.02 0.02) = 0.000% HN LEU 50 - HA VAL 97 22.53 +/- 4.57 0.000% * 0.0486% (0.48 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA VAL 97 28.59 +/- 5.87 0.000% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA VAL 97 35.77 +/- 3.05 0.000% * 0.0990% (0.98 1.0 0.02 0.02) = 0.000% HN LEU 50 - HA VAL 114 59.00 +/-13.36 0.000% * 0.0075% (0.07 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HA VAL 114 45.59 +/- 3.46 0.000% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 114 54.12 +/-13.42 0.000% * 0.0058% (0.06 1.0 0.02 0.02) = 0.000% HN SER 95 - HA VAL 114 51.13 +/- 6.11 0.000% * 0.0063% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA VAL 114 61.55 +/-12.39 0.000% * 0.0043% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2733 (8.22, 4.00, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.0986, support = 1.0, residual support = 2.0: O HN ARG+ 115 - HA VAL 114 2.46 +/- 0.19 99.907% * 93.3918% (0.10 10.0 1.00 2.00) = 99.999% kept HN ASP- 93 - HA VAL 97 10.44 +/- 2.46 0.067% * 1.8119% (0.96 1.0 0.02 0.02) = 0.001% HN THR 111 - HA VAL 114 10.62 +/- 0.59 0.020% * 0.2312% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA VAL 97 16.40 +/- 3.94 0.006% * 0.3716% (0.20 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 97 27.17 +/- 5.99 0.000% * 0.9878% (0.52 1.0 0.02 0.02) = 0.000% HN THR 111 - HA VAL 97 38.24 +/- 3.81 0.000% * 1.5034% (0.79 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 114 62.06 +/-15.47 0.000% * 0.1519% (0.08 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA VAL 97 48.87 +/- 4.43 0.000% * 1.2146% (0.64 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA VAL 114 52.35 +/- 7.18 0.000% * 0.2786% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA VAL 114 53.70 +/-10.45 0.000% * 0.0571% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2734 (3.99, 2.01, 33.13 ppm): 9 chemical-shift based assignments, quality = 0.308, support = 2.48, residual support = 26.7: O T HA VAL 97 - HB VAL 97 2.55 +/- 0.17 48.270% * 67.1841% (0.37 10.0 10.00 3.00 37.47) = 67.294% kept O T HA VAL 114 - HB VAL 114 2.52 +/- 0.12 51.325% * 30.7047% (0.17 10.0 10.00 1.42 4.49) = 32.702% kept T HA VAL 97 - QB LYS+ 99 5.88 +/- 0.63 0.405% * 0.4774% (0.27 1.0 10.00 0.02 1.10) = 0.004% HA1 GLY 53 - HB VAL 97 29.50 +/- 6.12 0.000% * 0.0626% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 53 - QB LYS+ 99 28.48 +/- 6.27 0.000% * 0.0445% (0.25 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 97 - HB VAL 114 46.74 +/- 4.20 0.000% * 1.1043% (0.62 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 53 - HB VAL 114 63.73 +/-15.82 0.000% * 0.1029% (0.57 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 114 - QB LYS+ 99 39.04 +/- 2.47 0.000% * 0.1327% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 114 - HB VAL 97 47.32 +/- 5.08 0.000% * 0.1868% (0.10 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2735 (7.83, 2.01, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.187, support = 3.31, residual support = 37.5: O HN VAL 97 - HB VAL 97 3.08 +/- 0.46 98.980% * 99.0260% (0.19 10.0 3.31 37.47) = 99.999% kept HN VAL 97 - QB LYS+ 99 7.28 +/- 0.69 1.006% * 0.0704% (0.13 1.0 0.02 1.10) = 0.001% HN GLY 53 - HB VAL 97 28.24 +/- 6.17 0.006% * 0.2209% (0.42 1.0 0.02 0.02) = 0.000% HN GLY 53 - QB LYS+ 99 27.34 +/- 6.50 0.008% * 0.1570% (0.30 1.0 0.02 0.02) = 0.000% HN GLY 53 - HB VAL 114 62.69 +/-15.66 0.000% * 0.3631% (0.69 1.0 0.02 0.02) = 0.000% HN VAL 97 - HB VAL 114 47.47 +/- 4.96 0.000% * 0.1628% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.05 A, kept. Peak 2736 (7.83, 0.89, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.125, support = 3.43, residual support = 37.5: HN VAL 97 - QG1 VAL 97 2.58 +/- 0.43 99.988% * 97.0045% (0.12 3.43 37.47) = 100.000% kept HN VAL 97 - QG2 VAL 38 17.35 +/- 3.67 0.009% * 0.5368% (0.12 0.02 0.02) = 0.000% HN GLY 53 - QG2 VAL 38 18.36 +/- 1.06 0.001% * 1.1973% (0.26 0.02 0.02) = 0.000% HN GLY 53 - QG1 VAL 97 24.27 +/- 5.06 0.001% * 1.2614% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 2737 (8.12, 4.10, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.543, support = 3.27, residual support = 18.4: O HN THR 106 - HA THR 106 2.89 +/- 0.07 99.998% * 99.2584% (0.54 10.0 3.27 18.37) = 100.000% kept HN TYR 100 - HA THR 106 20.30 +/- 1.30 0.001% * 0.0658% (0.36 1.0 0.02 0.02) = 0.000% HN GLU- 8 - HA THR 106 38.46 +/-10.73 0.000% * 0.1738% (0.95 1.0 0.02 0.02) = 0.000% HN LEU 71 - HA THR 106 40.34 +/- 9.05 0.000% * 0.0598% (0.33 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA THR 106 39.31 +/- 9.31 0.000% * 0.1340% (0.73 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 106 37.10 +/- 4.64 0.000% * 0.1618% (0.89 1.0 0.02 0.02) = 0.000% HN THR 2 - HA THR 106 43.58 +/-10.77 0.000% * 0.1464% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2738 (8.13, 4.06, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 2.88, residual support = 18.4: O HN THR 106 - HB THR 106 2.44 +/- 0.29 99.999% * 97.5231% (0.15 10.0 2.88 18.37) = 100.000% kept HN TYR 100 - HB THR 106 20.73 +/- 1.47 0.000% * 0.5483% (0.87 1.0 0.02 0.02) = 0.000% HN SER 113 - HB THR 106 18.54 +/- 1.46 0.001% * 0.1251% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 8 - HB THR 106 38.98 +/-10.79 0.000% * 0.4830% (0.76 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB THR 106 28.25 +/- 2.87 0.000% * 0.1951% (0.31 1.0 0.02 0.02) = 0.000% HN GLY 25 - HB THR 106 39.95 +/- 9.42 0.000% * 0.6265% (0.99 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB THR 106 36.13 +/- 5.21 0.000% * 0.2834% (0.45 1.0 0.02 0.02) = 0.000% HN THR 2 - HB THR 106 44.24 +/-10.82 0.000% * 0.2156% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2739 (8.16, 4.42, 59.02 ppm): 22 chemical-shift based assignments, quality = 0.639, support = 3.23, residual support = 33.5: O HN SER 113 - HA SER 113 2.60 +/- 0.14 40.367% * 31.1555% (0.60 10.0 1.94 7.02) = 41.016% kept O HN TYR 107 - HA TYR 107 2.88 +/- 0.08 21.330% * 48.0547% (0.89 10.0 3.98 77.65) = 33.428% kept O HN GLY 108 - HA TYR 107 2.78 +/- 0.58 38.281% * 20.4710% (0.38 10.0 4.33 18.27) = 25.557% kept HN ALA 116 - HA SER 113 9.41 +/- 0.51 0.020% * 0.0310% (0.57 1.0 0.02 0.02) = 0.000% HN SER 113 - HA TYR 107 17.21 +/- 0.69 0.000% * 0.0498% (0.92 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA SER 113 18.67 +/- 1.00 0.000% * 0.0310% (0.57 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA SER 113 16.51 +/- 1.11 0.001% * 0.0132% (0.24 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA TYR 107 23.02 +/- 1.29 0.000% * 0.0223% (0.41 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA TYR 107 27.04 +/- 1.82 0.000% * 0.0481% (0.89 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA TYR 107 25.43 +/- 1.67 0.000% * 0.0205% (0.38 1.0 0.02 0.02) = 0.000% HN MET 96 - HA TYR 107 32.04 +/- 2.37 0.000% * 0.0170% (0.31 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA TYR 107 38.02 +/- 8.36 0.000% * 0.0077% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA TYR 107 37.61 +/- 8.40 0.000% * 0.0067% (0.12 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA TYR 107 41.20 +/- 9.22 0.000% * 0.0077% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA SER 113 54.29 +/-10.55 0.000% * 0.0043% (0.08 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA SER 113 39.52 +/- 2.11 0.000% * 0.0144% (0.27 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA TYR 107 40.06 +/- 6.44 0.000% * 0.0067% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 113 41.52 +/- 2.82 0.000% * 0.0132% (0.24 1.0 0.02 0.02) = 0.000% HN MET 96 - HA SER 113 46.87 +/- 4.70 0.000% * 0.0110% (0.20 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA SER 113 56.06 +/-11.49 0.000% * 0.0050% (0.09 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA SER 113 51.36 +/-10.97 0.000% * 0.0050% (0.09 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA SER 113 51.22 +/-10.91 0.000% * 0.0043% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2740 (8.35, 4.42, 59.02 ppm): 24 chemical-shift based assignments, quality = 0.481, support = 0.972, residual support = 4.26: HN ASP- 112 - HA SER 113 3.66 +/- 0.02 98.460% * 47.9156% (0.48 0.98 4.30) = 99.078% kept HN ASP- 105 - HA TYR 107 7.68 +/- 0.61 1.378% * 31.7571% (0.92 0.34 0.02) = 0.919% kept HN ASP- 104 - HA TYR 107 11.13 +/- 0.58 0.132% * 0.7124% (0.35 0.02 0.02) = 0.002% HN ASP- 112 - HA TYR 107 15.50 +/- 0.46 0.017% * 1.5200% (0.74 0.02 0.02) = 0.001% HN GLU- 101 - HA TYR 107 20.16 +/- 1.56 0.004% * 1.5200% (0.74 0.02 0.02) = 0.000% HN GLN 56 - HA TYR 107 45.78 +/-13.12 0.004% * 0.5859% (0.28 0.02 0.02) = 0.000% HN ASP- 105 - HA SER 113 24.50 +/- 1.36 0.001% * 1.2212% (0.59 0.02 0.02) = 0.000% HN ASN 88 - HA TYR 107 37.89 +/- 8.55 0.000% * 1.8940% (0.92 0.02 0.02) = 0.000% HN THR 11 - HA TYR 107 38.14 +/- 9.81 0.000% * 1.7024% (0.83 0.02 0.02) = 0.000% HN ASP- 83 - HA TYR 107 37.67 +/- 9.13 0.000% * 1.5200% (0.74 0.02 0.02) = 0.000% HN GLU- 3 - HA TYR 107 43.65 +/-10.47 0.000% * 1.8319% (0.89 0.02 0.02) = 0.000% HN ASP- 104 - HA SER 113 27.94 +/- 1.68 0.001% * 0.4594% (0.22 0.02 0.02) = 0.000% HN GLN 56 - HA SER 113 59.54 +/-15.85 0.000% * 0.3778% (0.18 0.02 0.02) = 0.000% HN VAL 39 - HA TYR 107 36.02 +/- 8.69 0.000% * 0.2929% (0.14 0.02 0.02) = 0.000% HN GLU- 101 - HA SER 113 36.61 +/- 2.41 0.000% * 0.9801% (0.48 0.02 0.02) = 0.000% HN THR 11 - HA SER 113 52.22 +/-12.28 0.000% * 1.0977% (0.53 0.02 0.02) = 0.000% HN ASN 88 - HA SER 113 51.30 +/-11.24 0.000% * 1.2212% (0.59 0.02 0.02) = 0.000% HN ASP- 83 - HA SER 113 51.61 +/-11.74 0.000% * 0.9801% (0.48 0.02 0.02) = 0.000% HN LEU 28 - HA TYR 107 39.23 +/- 6.99 0.000% * 0.3757% (0.18 0.02 0.02) = 0.000% HN VAL 4 - HA TYR 107 43.44 +/-10.80 0.000% * 0.2569% (0.12 0.02 0.02) = 0.000% HN LEU 28 - HA SER 113 53.82 +/-10.39 0.000% * 0.2422% (0.12 0.02 0.02) = 0.000% HN GLU- 3 - HA SER 113 58.43 +/-12.24 0.000% * 1.1812% (0.57 0.02 0.02) = 0.000% HN VAL 39 - HA SER 113 50.49 +/-10.54 0.000% * 0.1889% (0.09 0.02 0.02) = 0.000% HN VAL 4 - HA SER 113 58.28 +/-12.51 0.000% * 0.1656% (0.08 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.04 A, kept. Peak 2741 (7.07, 4.42, 59.02 ppm): 6 chemical-shift based assignments, quality = 0.705, support = 5.0, residual support = 77.7: QD TYR 107 - HA TYR 107 2.65 +/- 0.26 99.996% * 98.3636% (0.71 5.00 77.65) = 100.000% kept QD TYR 107 - HA SER 113 15.63 +/- 1.00 0.003% * 0.2537% (0.45 0.02 0.02) = 0.000% QD TYR 100 - HA TYR 107 19.32 +/- 2.03 0.001% * 0.3536% (0.63 0.02 0.02) = 0.000% HD22 ASN 29 - HA TYR 107 37.92 +/- 7.07 0.000% * 0.4870% (0.87 0.02 0.02) = 0.000% HD22 ASN 29 - HA SER 113 52.22 +/-10.42 0.000% * 0.3140% (0.56 0.02 0.02) = 0.000% QD TYR 100 - HA SER 113 34.18 +/- 2.57 0.000% * 0.2280% (0.41 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2742 (4.42, 3.06, 38.63 ppm): 16 chemical-shift based assignments, quality = 0.966, support = 4.31, residual support = 77.7: O T HA TYR 107 - HB2 TYR 107 2.74 +/- 0.19 99.953% * 98.3377% (0.97 10.0 10.00 4.31 77.65) = 100.000% kept T HA SER 113 - HB2 TYR 107 18.63 +/- 0.90 0.001% * 0.8997% (0.88 1.0 10.00 0.02 0.02) = 0.000% HA SER 103 - HB2 TYR 107 13.59 +/- 1.05 0.008% * 0.0968% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASN 12 12.23 +/- 2.25 0.026% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HA TYR 107 - HB2 ASN 12 37.72 +/-10.91 0.000% * 0.1921% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA MET 102 - HB2 TYR 107 16.56 +/- 1.08 0.002% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASN 12 17.31 +/- 2.32 0.003% * 0.0088% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASN 12 17.43 +/- 2.32 0.003% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB2 TYR 107 43.42 +/-12.95 0.000% * 0.0568% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASN 12 18.46 +/- 1.83 0.001% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HB2 ASN 12 28.55 +/- 8.37 0.001% * 0.0189% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 TYR 107 35.16 +/- 7.56 0.000% * 0.0767% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 TYR 107 45.44 +/-12.17 0.000% * 0.0412% (0.41 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASN 12 51.42 +/-13.42 0.000% * 0.1758% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 TYR 107 42.96 +/- 9.65 0.000% * 0.0450% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA MET 102 - HB2 ASN 12 27.01 +/- 6.86 0.001% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.07, 2.95, 38.63 ppm): 3 chemical-shift based assignments, quality = 0.753, support = 4.46, residual support = 77.7: O QD TYR 107 - HB3 TYR 107 2.39 +/- 0.15 100.000% * 99.7868% (0.75 10.0 4.46 77.65) = 100.000% kept QD TYR 100 - HB3 TYR 107 20.51 +/- 2.11 0.000% * 0.0897% (0.68 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - HB3 TYR 107 38.82 +/- 7.77 0.000% * 0.1235% (0.93 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.16, 2.95, 38.63 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 3.56, residual support = 74.6: O HN TYR 107 - HB3 TYR 107 2.77 +/- 0.41 61.555% * 91.6902% (0.95 10.0 3.54 77.65) = 94.861% kept HN GLY 108 - HB3 TYR 107 3.21 +/- 0.83 38.442% * 7.9540% (0.41 1.0 4.07 18.27) = 5.139% kept HN SER 113 - HB3 TYR 107 15.90 +/- 0.99 0.002% * 0.0950% (0.99 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB3 TYR 107 25.98 +/- 1.75 0.000% * 0.0917% (0.95 1.0 0.02 0.02) = 0.000% HN TYR 100 - HB3 TYR 107 24.31 +/- 1.59 0.000% * 0.0426% (0.44 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 TYR 107 26.64 +/- 2.06 0.000% * 0.0391% (0.41 1.0 0.02 0.02) = 0.000% HN MET 96 - HB3 TYR 107 33.14 +/- 2.75 0.000% * 0.0324% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB3 TYR 107 38.80 +/- 8.67 0.000% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 86 - HB3 TYR 107 38.43 +/- 8.69 0.000% * 0.0129% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 25 - HB3 TYR 107 42.05 +/- 9.87 0.000% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 64 - HB3 TYR 107 40.97 +/- 7.26 0.000% * 0.0129% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2745 (8.16, 3.06, 38.63 ppm): 22 chemical-shift based assignments, quality = 0.948, support = 3.53, residual support = 77.3: O HN TYR 107 - HB2 TYR 107 2.38 +/- 0.35 93.051% * 91.4129% (0.95 10.0 3.53 77.65) = 99.426% kept HN GLY 108 - HB2 TYR 107 3.97 +/- 0.51 6.037% * 8.1376% (0.41 1.0 4.18 18.27) = 0.574% kept HN GLY 86 - HB2 ASN 12 7.87 +/- 1.97 0.687% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB2 ASN 12 8.66 +/- 1.92 0.214% * 0.0029% (0.03 1.0 0.02 0.02) = 0.000% HN SER 113 - HB2 TYR 107 17.32 +/- 0.99 0.001% * 0.0947% (0.99 1.0 0.02 0.02) = 0.000% HN TYR 100 - HB2 ASN 12 22.90 +/- 6.54 0.007% * 0.0083% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 12 21.72 +/- 5.98 0.001% * 0.0076% (0.08 1.0 0.02 0.02) = 0.000% HN TYR 100 - HB2 TYR 107 23.14 +/- 1.75 0.000% * 0.0425% (0.44 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 TYR 107 25.49 +/- 2.17 0.000% * 0.0389% (0.41 1.0 0.02 0.02) = 0.000% HN MET 96 - HB2 ASN 12 18.76 +/- 3.89 0.001% * 0.0063% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB2 TYR 107 27.38 +/- 1.75 0.000% * 0.0914% (0.95 1.0 0.02 0.02) = 0.000% HN GLY 64 - HB2 ASN 12 19.23 +/- 1.20 0.001% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% HN MET 96 - HB2 TYR 107 32.10 +/- 2.72 0.000% * 0.0323% (0.34 1.0 0.02 0.02) = 0.000% HN TYR 107 - HB2 ASN 12 37.18 +/-10.66 0.000% * 0.0179% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB2 TYR 107 37.87 +/- 8.57 0.000% * 0.0146% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 86 - HB2 TYR 107 37.46 +/- 8.61 0.000% * 0.0128% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 108 - HB2 ASN 12 39.06 +/-11.56 0.000% * 0.0076% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 25 - HB2 ASN 12 24.22 +/- 1.35 0.000% * 0.0029% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 25 - HB2 TYR 107 41.00 +/- 9.51 0.000% * 0.0146% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 64 - HB2 TYR 107 39.93 +/- 6.91 0.000% * 0.0128% (0.13 1.0 0.02 0.02) = 0.000% HN SER 113 - HB2 ASN 12 50.27 +/-13.15 0.000% * 0.0185% (0.19 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB2 ASN 12 58.54 +/-14.74 0.000% * 0.0179% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2747 (8.33, 4.28, 62.25 ppm): 10 chemical-shift based assignments, quality = 0.847, support = 1.0, residual support = 1.0: O HN ASP- 112 - HA THR 111 2.47 +/- 0.30 99.999% * 98.6489% (0.85 10.0 1.00 1.00) = 100.000% kept HN ASP- 105 - HA THR 111 19.41 +/- 0.76 0.001% * 0.1404% (0.60 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA THR 111 54.95 +/-15.64 0.000% * 0.1708% (0.73 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 111 31.77 +/- 2.20 0.000% * 0.1973% (0.85 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 111 47.28 +/-10.99 0.000% * 0.1973% (0.85 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA THR 111 49.20 +/- 9.87 0.000% * 0.1404% (0.60 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA THR 111 45.96 +/-10.16 0.000% * 0.1240% (0.53 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA THR 111 47.16 +/-10.36 0.000% * 0.1404% (0.60 1.0 0.02 0.02) = 0.000% HN THR 11 - HA THR 111 47.77 +/-11.72 0.000% * 0.0767% (0.33 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 111 53.62 +/-12.25 0.000% * 0.1637% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2748 (8.16, 3.83, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 1.6, residual support = 7.02: O HN SER 113 - QB SER 113 2.53 +/- 0.49 99.811% * 99.4877% (1.00 10.0 1.60 7.02) = 100.000% kept HN ALA 116 - QB SER 113 7.91 +/- 0.41 0.184% * 0.1200% (0.96 1.0 0.02 0.02) = 0.000% HN TYR 107 - QB SER 113 17.36 +/- 1.16 0.002% * 0.1200% (0.96 1.0 0.02 0.02) = 0.000% HN GLY 108 - QB SER 113 15.64 +/- 1.18 0.003% * 0.0511% (0.41 1.0 0.02 0.02) = 0.000% HN GLY 64 - QB SER 113 49.11 +/- 9.86 0.000% * 0.0168% (0.14 1.0 0.02 0.02) = 0.000% HN TYR 100 - QB SER 113 35.89 +/- 2.18 0.000% * 0.0557% (0.45 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QB SER 113 37.64 +/- 2.81 0.000% * 0.0511% (0.41 1.0 0.02 0.02) = 0.000% HN GLY 25 - QB SER 113 50.59 +/-10.53 0.000% * 0.0192% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 87 - QB SER 113 46.39 +/-10.08 0.000% * 0.0192% (0.15 1.0 0.02 0.02) = 0.000% HN MET 96 - QB SER 113 42.41 +/- 4.54 0.000% * 0.0424% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 86 - QB SER 113 46.28 +/-10.00 0.000% * 0.0168% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2749 (7.22, 4.41, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.132, support = 0.0198, residual support = 0.0198: HD1 TRP 117 - HA SER 113 14.17 +/- 1.79 93.337% * 29.5231% (0.13 0.02 0.02) = 96.811% kept HN MET 46 - HA SER 103 26.78 +/- 4.97 4.453% * 15.0454% (0.07 0.02 0.02) = 2.354% kept HN MET 46 - HA SER 113 51.07 +/- 9.64 0.374% * 23.2237% (0.11 0.02 0.02) = 0.305% HD1 TRP 117 - HA TYR 107 30.95 +/- 3.18 0.986% * 7.3217% (0.03 0.02 0.02) = 0.254% HD1 TRP 117 - HA SER 103 41.04 +/- 4.75 0.221% * 19.1265% (0.09 0.02 0.02) = 0.149% HN MET 46 - HA TYR 107 36.81 +/- 6.59 0.628% * 5.7595% (0.03 0.02 0.02) = 0.127% Distance limit 5.50 A violated in 20 structures by 8.55 A, eliminated. Peak unassigned. Peak 2751 (8.14, 4.41, 58.69 ppm): 18 chemical-shift based assignments, quality = 0.383, support = 2.14, residual support = 13.8: O HN SER 113 - HA SER 113 2.60 +/- 0.14 64.795% * 82.9672% (0.42 10.0 1.94 7.02) = 90.400% kept O HN TYR 107 - HA TYR 107 2.88 +/- 0.08 35.153% * 16.2409% (0.08 10.0 3.98 77.65) = 9.600% kept HN ALA 116 - HA SER 113 9.41 +/- 0.51 0.032% * 0.1040% (0.51 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA SER 103 10.87 +/- 0.63 0.013% * 0.0744% (0.36 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA SER 103 12.61 +/- 0.61 0.005% * 0.0424% (0.21 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA SER 113 18.67 +/- 1.00 0.001% * 0.0655% (0.32 1.0 0.02 0.02) = 0.000% HN SER 113 - HA TYR 107 17.21 +/- 0.69 0.001% * 0.0212% (0.10 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA TYR 107 23.02 +/- 1.29 0.000% * 0.0285% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 8 - HA SER 103 31.37 +/- 9.15 0.000% * 0.0201% (0.10 1.0 0.02 0.02) = 0.000% HN SER 113 - HA SER 103 28.64 +/- 1.70 0.000% * 0.0554% (0.27 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA SER 103 32.54 +/- 7.71 0.000% * 0.0457% (0.22 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA TYR 107 27.04 +/- 1.82 0.000% * 0.0258% (0.13 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA SER 113 39.52 +/- 2.11 0.000% * 0.1149% (0.56 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA SER 103 37.90 +/- 3.09 0.000% * 0.0674% (0.33 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA SER 113 56.06 +/-11.49 0.000% * 0.0705% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA TYR 107 41.20 +/- 9.22 0.000% * 0.0175% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 8 - HA TYR 107 40.60 +/-11.17 0.000% * 0.0077% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 8 - HA SER 113 55.24 +/-13.06 0.000% * 0.0310% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2752 (4.32, 3.86, 63.87 ppm): 18 chemical-shift based assignments, quality = 0.307, support = 1.99, residual support = 10.9: O T HA SER 95 - QB SER 95 2.35 +/- 0.16 99.106% * 96.3215% (0.31 10.0 10.00 1.99 10.87) = 99.999% kept T HA ASN 29 - QB SER 95 14.22 +/- 8.49 0.486% * 0.2539% (0.08 1.0 10.00 0.02 0.02) = 0.001% HB2 SER 27 - QB SER 95 16.60 +/- 9.91 0.358% * 0.0419% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB SER 95 18.19 +/- 9.45 0.035% * 0.0314% (0.10 1.0 1.00 0.02 0.14) = 0.000% T HA ASP- 55 - QB SER 95 22.99 +/- 5.02 0.001% * 0.9827% (0.31 1.0 10.00 0.02 0.02) = 0.000% T HA LYS+ 69 - QB SER 95 22.00 +/- 7.32 0.001% * 0.3822% (0.12 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 75 - QB SER 95 22.63 +/- 5.48 0.000% * 0.8153% (0.26 1.0 10.00 0.02 0.02) = 0.000% HA VAL 82 - QB SER 95 15.51 +/- 1.63 0.002% * 0.0913% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QB SER 113 11.65 +/- 0.88 0.011% * 0.0123% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 69 - QB SER 113 52.33 +/-11.28 0.000% * 0.2334% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HA SER 95 - QB SER 113 43.76 +/- 5.53 0.000% * 0.5882% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 55 - QB SER 113 53.48 +/-14.56 0.000% * 0.0600% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB SER 113 50.06 +/-10.46 0.000% * 0.0192% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - QB SER 113 47.05 +/-11.00 0.000% * 0.0558% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QB SER 113 48.03 +/- 9.64 0.000% * 0.0256% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - QB SER 113 52.25 +/-12.30 0.000% * 0.0498% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - QB SER 113 47.07 +/- 9.05 0.000% * 0.0155% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QB SER 95 34.75 +/- 3.75 0.000% * 0.0202% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2753 (8.41, 3.86, 63.87 ppm): 8 chemical-shift based assignments, quality = 0.291, support = 3.02, residual support = 10.9: O HN SER 95 - QB SER 95 2.86 +/- 0.34 99.567% * 99.5319% (0.29 10.0 3.02 10.87) = 100.000% kept HN GLU- 98 - QB SER 95 8.12 +/- 1.10 0.344% * 0.0718% (0.21 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - QB SER 113 10.06 +/- 0.72 0.084% * 0.0518% (0.15 1.0 0.02 0.02) = 0.000% HN ALA 13 - QB SER 95 16.44 +/- 2.16 0.005% * 0.0963% (0.28 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - QB SER 95 36.19 +/- 4.03 0.000% * 0.0848% (0.25 1.0 0.02 0.02) = 0.000% HN ALA 13 - QB SER 113 46.29 +/-11.81 0.000% * 0.0588% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 98 - QB SER 113 38.81 +/- 3.04 0.000% * 0.0438% (0.13 1.0 0.02 0.02) = 0.000% HN SER 95 - QB SER 113 43.90 +/- 5.35 0.000% * 0.0608% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2754 (7.84, 4.01, 62.90 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 3.31, residual support = 37.5: O HN VAL 97 - HA VAL 97 2.75 +/- 0.23 99.988% * 99.2665% (0.22 10.0 3.31 37.47) = 100.000% kept HN LYS+ 118 - HA VAL 114 12.59 +/- 0.31 0.012% * 0.0849% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 97 28.49 +/- 6.33 0.001% * 0.0739% (0.17 1.0 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 114 62.93 +/-15.90 0.000% * 0.2338% (0.52 1.0 0.02 0.02) = 0.000% HN VAL 97 - HA VAL 114 47.70 +/- 4.87 0.000% * 0.3142% (0.71 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 97 56.14 +/- 6.23 0.000% * 0.0268% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2755 (8.21, 4.01, 62.90 ppm): 16 chemical-shift based assignments, quality = 0.763, support = 1.0, residual support = 2.0: O HN ARG+ 115 - HA VAL 114 2.46 +/- 0.19 99.726% * 99.3402% (0.76 10.0 1.00 2.00) = 100.000% kept HN ASP- 93 - HA VAL 97 10.44 +/- 2.46 0.067% * 0.0525% (0.20 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA VAL 97 18.06 +/- 5.27 0.107% * 0.0157% (0.06 1.0 0.02 0.02) = 0.000% HN THR 111 - HA VAL 114 10.62 +/- 0.59 0.019% * 0.0615% (0.24 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA VAL 97 18.24 +/- 5.14 0.066% * 0.0140% (0.05 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA VAL 97 20.13 +/- 8.45 0.009% * 0.0157% (0.06 1.0 0.02 0.02) = 0.000% HN LEU 31 - HA VAL 97 19.45 +/- 6.23 0.006% * 0.0175% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 97 27.17 +/- 5.99 0.000% * 0.0085% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA VAL 114 57.38 +/-10.74 0.000% * 0.0497% (0.19 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 114 62.06 +/-15.47 0.000% * 0.0269% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA VAL 114 52.35 +/- 7.18 0.000% * 0.1663% (0.64 1.0 0.02 0.02) = 0.000% HN LEU 31 - HA VAL 114 55.87 +/-10.04 0.000% * 0.0554% (0.21 1.0 0.02 0.02) = 0.000% HN THR 111 - HA VAL 97 38.24 +/- 3.81 0.000% * 0.0194% (0.07 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA VAL 114 54.02 +/-11.24 0.000% * 0.0497% (0.19 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA VAL 97 48.87 +/- 4.43 0.000% * 0.0628% (0.24 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA VAL 114 54.10 +/-11.27 0.000% * 0.0443% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2756 (8.41, 4.01, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.156, support = 2.94, residual support = 17.1: O HN GLU- 98 - HA VAL 97 2.52 +/- 0.25 99.445% * 98.0926% (0.16 10.0 2.94 17.10) = 99.999% kept HN SER 95 - HA VAL 97 6.91 +/- 1.00 0.548% * 0.1360% (0.22 1.0 0.02 1.17) = 0.001% HN ARG+ 110 - HA VAL 114 13.62 +/- 0.72 0.005% * 0.3668% (0.58 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 97 19.76 +/- 4.67 0.002% * 0.1315% (0.21 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 114 54.12 +/-13.42 0.000% * 0.4163% (0.66 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA VAL 97 35.77 +/- 3.05 0.000% * 0.1159% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HA VAL 114 45.59 +/- 3.46 0.000% * 0.3105% (0.49 1.0 0.02 0.02) = 0.000% HN SER 95 - HA VAL 114 51.13 +/- 6.11 0.000% * 0.4304% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2757 (8.16, 1.27, 60.63 ppm): 11 chemical-shift based assignments, quality = 0.891, support = 1.0, residual support = 4.54: O HN ALA 116 - QB ALA 116 2.57 +/- 0.22 99.973% * 99.1461% (0.89 10.0 1.00 4.54) = 100.000% kept HN SER 113 - QB ALA 116 10.29 +/- 0.63 0.026% * 0.2055% (0.92 1.0 0.02 0.02) = 0.000% HN TYR 107 - QB ALA 116 23.59 +/- 2.24 0.000% * 0.1983% (0.89 1.0 0.02 0.02) = 0.000% HN GLY 108 - QB ALA 116 21.78 +/- 2.09 0.000% * 0.0845% (0.38 1.0 0.02 0.02) = 0.000% HN GLY 64 - QB ALA 116 52.20 +/- 9.55 0.000% * 0.0278% (0.12 1.0 0.02 0.02) = 0.000% HN TYR 100 - QB ALA 116 40.11 +/- 3.35 0.000% * 0.0921% (0.41 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 116 41.70 +/- 3.83 0.000% * 0.0845% (0.38 1.0 0.02 0.02) = 0.000% HN MET 96 - QB ALA 116 45.72 +/- 5.33 0.000% * 0.0701% (0.31 1.0 0.02 0.02) = 0.000% HN GLY 87 - QB ALA 116 49.32 +/-10.44 0.000% * 0.0317% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 86 - QB ALA 116 49.30 +/-10.39 0.000% * 0.0278% (0.12 1.0 0.02 0.02) = 0.000% HN GLY 25 - QB ALA 116 54.10 +/- 9.94 0.000% * 0.0317% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2572 with diagonal assignment : 374 without assignment possibility : 9 with one assignment possibility : 163 with multiple assignment possibilities : 2026 with given assignment possibilities : 0 with unique volume contribution : 1478 with multiple volume contributions : 711 eliminated by violation filter : 112 Peaks: selected : 2572 without assignment : 134 with assignment : 2438 with unique assignment : 1719 with multiple assignment : 719 with reference assignment : 373 with identical reference assignment : 265 with compatible reference assignment : 108 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 2065 Atoms with eliminated volume contribution > 2.5: HB2 TYR 5 3.1 QG2 THR 10 6.7 QB ALA 24 3.0 HG2 LYS+ 32 2.9 HB2 LEU 35 2.7 HG LEU 35 4.3 HA VAL 39 2.7 HB THR 41 4.6 HG2 ARG+ 47 5.1 HA GLN 49 6.0 HA GLU- 60 11.0 HG2 GLU- 60 3.8 HA VAL 73 5.7 QG1 VAL 73 4.0 HA ARG+ 78 3.0 HG3 ARG+ 78 3.0 HB2 ASP- 83 3.3 Peak 2 (7.29, 7.29, 137.88 ppm): 1 diagonal assignment: * HE1 HIS 80 - HE1 HIS 80 (0.80) kept Peak 4 (7.06, 7.06, 133.29 ppm): 2 diagonal assignments: * QD TYR 100 - QD TYR 100 (1.00) kept QD TYR 107 - QD TYR 107 (0.07) kept Peak 6 (7.27, 7.27, 132.58 ppm): 1 diagonal assignment: * QD PHE 16 - QD PHE 16 (0.96) kept Peak 7 (6.93, 6.93, 132.64 ppm): 1 diagonal assignment: * QD TYR 22 - QD TYR 22 (1.00) kept Peak 9 (7.18, 7.18, 131.93 ppm): 1 diagonal assignment: * QD PHE 91 - QD PHE 91 (1.00) kept Peak 10 (7.35, 7.35, 131.43 ppm): 1 diagonal assignment: * QE PHE 16 - QE PHE 16 (1.00) kept Peak 11 (7.28, 7.28, 131.79 ppm): 1 diagonal assignment: * QE PHE 91 - QE PHE 91 (1.00) kept Peak 13 (6.94, 6.94, 131.08 ppm): 1 diagonal assignment: * QD TYR 77 - QD TYR 77 (1.00) kept Peak 14 (6.72, 6.72, 130.50 ppm): 1 diagonal assignment: * QD TYR 5 - QD TYR 5 (0.96) kept Peak 15 (7.30, 7.30, 129.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (7.21, 7.21, 129.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (7.27, 7.27, 127.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (7.19, 7.19, 127.34 ppm): 1 diagonal assignment: * HD1 TRP 117 - HD1 TRP 117 (1.00) kept Peak 19 (7.23, 7.23, 124.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (7.17, 7.17, 124.64 ppm): 1 diagonal assignment: * HH2 TRP 117 - HH2 TRP 117 (1.00) kept Peak 21 (7.60, 7.60, 121.11 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.22) kept Peak 22 (7.53, 7.53, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (6.84, 6.84, 118.79 ppm): 1 diagonal assignment: * QE TYR 77 - QE TYR 77 (1.00) kept Peak 25 (6.44, 6.44, 118.50 ppm): 1 diagonal assignment: * QE TYR 5 - QE TYR 5 (1.00) kept Peak 28 (6.99, 6.99, 117.72 ppm): 1 diagonal assignment: * HD2 HIS 80 - HD2 HIS 80 (0.89) kept Peak 29 (6.50, 6.50, 117.69 ppm): 1 diagonal assignment: * QE TYR 22 - QE TYR 22 (1.00) kept Peak 31 (7.43, 7.43, 114.58 ppm): 1 diagonal assignment: * HZ2 TRP 117 - HZ2 TRP 117 (1.00) kept Peak 32 (7.09, 7.09, 122.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (7.69, 7.69, 121.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (6.76, 6.76, 118.33 ppm): 2 diagonal assignments: * QE TYR 100 - QE TYR 100 (1.00) kept QE TYR 107 - QE TYR 107 (0.17) kept Peak 37 (7.15, 7.15, 133.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (6.72, 6.72, 131.53 ppm): 1 diagonal assignment: * QD PHE 51 - QD PHE 51 (0.96) kept Peak 39 (7.00, 7.00, 131.27 ppm): 1 diagonal assignment: * QE PHE 51 - QE PHE 51 (0.70) kept Peak 40 (4.57, 7.06, 133.29 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 4.89, residual support = 52.0: HA TYR 100 - QD TYR 100 2.76 +/- 0.35 99.248% * 97.4937% (0.31 4.89 51.95) = 99.999% kept HA ASP- 105 - QD TYR 107 7.67 +/- 1.00 0.730% * 0.1556% (0.12 0.02 0.02) = 0.001% HA ASP- 105 - QD TYR 100 14.25 +/- 1.83 0.012% * 0.5797% (0.45 0.02 0.02) = 0.000% HB THR 10 - QD TYR 100 21.23 +/- 4.66 0.002% * 0.7320% (0.57 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 107 14.32 +/- 1.36 0.006% * 0.1556% (0.12 0.02 0.02) = 0.000% HA TYR 100 - QD TYR 107 20.45 +/- 2.07 0.001% * 0.1071% (0.08 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 100 32.24 +/- 2.98 0.000% * 0.5797% (0.45 0.02 0.02) = 0.000% HB THR 10 - QD TYR 107 34.78 +/- 8.68 0.000% * 0.1965% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 41 (7.08, 7.08, 133.34 ppm): 2 diagonal assignments: * QD TYR 107 - QD TYR 107 (1.00) kept QD TYR 100 - QD TYR 100 (0.07) kept Peak 42 (4.43, 7.08, 133.34 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 5.0, residual support = 77.7: T HA TYR 107 - QD TYR 107 2.65 +/- 0.26 98.425% * 98.3004% (0.73 10.00 5.00 77.65) = 100.000% kept HA MET 102 - QD TYR 100 6.36 +/- 1.11 1.259% * 0.0136% (0.10 1.00 0.02 0.02) = 0.000% HA SER 103 - QD TYR 100 8.75 +/- 1.65 0.280% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% T HA SER 113 - QD TYR 107 15.63 +/- 1.00 0.003% * 0.7664% (0.57 10.00 0.02 0.02) = 0.000% HA SER 103 - QD TYR 107 12.95 +/- 1.18 0.011% * 0.0930% (0.69 1.00 0.02 0.02) = 0.000% T HA TYR 107 - QD TYR 100 19.32 +/- 2.03 0.001% * 0.2639% (0.19 10.00 0.02 0.02) = 0.000% HA MET 102 - QD TYR 107 15.63 +/- 1.44 0.004% * 0.0508% (0.38 1.00 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 100 27.07 +/- 7.13 0.006% * 0.0326% (0.24 1.00 0.02 0.02) = 0.000% HB THR 42 - QD TYR 100 18.44 +/- 5.91 0.011% * 0.0149% (0.11 1.00 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 107 39.53 +/-11.82 0.000% * 0.1214% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 113 - QD TYR 100 34.18 +/- 2.57 0.000% * 0.2057% (0.15 10.00 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 107 41.32 +/-11.19 0.000% * 0.0209% (0.15 1.00 0.02 0.02) = 0.000% HB THR 42 - QD TYR 107 32.13 +/- 6.58 0.000% * 0.0557% (0.41 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 107 39.08 +/- 8.83 0.000% * 0.0237% (0.18 1.00 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 100 28.55 +/- 6.20 0.001% * 0.0056% (0.04 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 100 25.55 +/- 4.61 0.000% * 0.0064% (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 43 (4.57, 6.76, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 2.4, residual support = 51.9: HA TYR 100 - QE TYR 100 4.62 +/- 0.28 95.062% * 92.9382% (0.25 2.40 51.95) = 99.959% kept HA ASP- 105 - QE TYR 107 9.34 +/- 1.48 4.493% * 0.6716% (0.22 0.02 0.02) = 0.034% HA ASP- 105 - QE TYR 100 15.01 +/- 2.80 0.281% * 1.6337% (0.53 0.02 0.02) = 0.005% HA ASP- 112 - QE TYR 107 14.99 +/- 1.97 0.115% * 0.6716% (0.22 0.02 0.02) = 0.001% HB THR 10 - QE TYR 100 21.64 +/- 4.79 0.031% * 1.5115% (0.49 0.02 0.02) = 0.001% HA TYR 100 - QE TYR 107 21.43 +/- 2.74 0.015% * 0.3183% (0.10 0.02 0.02) = 0.000% HA ASP- 112 - QE TYR 100 32.72 +/- 3.72 0.001% * 1.6337% (0.53 0.02 0.02) = 0.000% HB THR 10 - QE TYR 107 35.57 +/- 9.00 0.002% * 0.6213% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 44 (6.78, 6.78, 118.33 ppm): 2 diagonal assignments: * QE TYR 107 - QE TYR 107 (1.00) kept QE TYR 100 - QE TYR 100 (0.17) kept Peak 45 (5.42, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.54, residual support = 126.4: T HA TYR 5 - QE TYR 5 4.49 +/- 0.10 98.218% * 99.9674% (0.76 10.00 3.54 126.45) = 99.999% kept HA LYS+ 21 - QE TYR 5 8.83 +/- 0.33 1.782% * 0.0326% (0.25 1.00 0.02 4.50) = 0.001% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 46 (4.81, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.883, support = 0.02, residual support = 0.02: HA GLN 49 - QE TYR 5 13.39 +/- 0.68 93.979% * 68.5680% (0.90 0.02 0.02) = 97.147% kept HA ASN 12 - QE TYR 5 21.31 +/- 0.64 6.021% * 31.4320% (0.41 0.02 0.02) = 2.853% kept Distance limit 5.44 A violated in 20 structures by 7.81 A, eliminated. Peak unassigned. Peak 47 (4.35, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.564, support = 3.89, residual support = 30.1: T HA LYS+ 69 - QE TYR 5 2.09 +/- 0.50 96.863% * 76.6827% (0.57 10.00 3.91 30.19) = 99.624% kept HA VAL 4 - QE TYR 5 4.98 +/- 0.21 1.267% * 15.7266% (0.57 1.00 4.10 71.87) = 0.267% HA ASP- 75 - QE TYR 5 5.28 +/- 0.41 1.125% * 7.0877% (0.20 1.00 5.29 59.13) = 0.107% HB2 SER 67 - QE TYR 5 5.75 +/- 0.50 0.706% * 0.1281% (0.95 1.00 0.02 0.02) = 0.001% HA LYS+ 66 - QE TYR 5 9.60 +/- 0.53 0.022% * 0.0876% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 65 - QE TYR 5 11.60 +/- 1.20 0.008% * 0.1342% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - QE TYR 5 12.12 +/- 1.64 0.007% * 0.0338% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 29 - QE TYR 5 14.03 +/- 0.91 0.002% * 0.0984% (0.73 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QE TYR 5 45.14 +/-10.92 0.000% * 0.0209% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 48 (4.35, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.314, support = 5.77, residual support = 57.4: T HA ASP- 75 - QD TYR 5 3.47 +/- 0.40 55.821% * 36.7387% (0.19 10.00 6.33 59.13) = 65.904% kept HA VAL 4 - QD TYR 5 4.08 +/- 0.15 21.920% * 28.2963% (0.55 1.00 5.38 71.87) = 19.932% kept HA LYS+ 69 - QD TYR 5 4.19 +/- 0.41 20.951% * 20.2931% (0.55 1.00 3.86 30.19) = 13.663% kept HB2 SER 67 - QD TYR 5 6.75 +/- 0.40 1.098% * 14.1581% (0.93 1.00 1.61 0.02) = 0.500% HA LYS+ 66 - QD TYR 5 10.35 +/- 0.45 0.084% * 0.1201% (0.63 1.00 0.02 0.02) = 0.000% HA ALA 65 - QD TYR 5 11.82 +/- 1.26 0.053% * 0.1840% (0.97 1.00 0.02 0.02) = 0.000% HA ASN 29 - QD TYR 5 13.17 +/- 0.93 0.019% * 0.1348% (0.71 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - QD TYR 5 11.74 +/- 1.54 0.054% * 0.0463% (0.24 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QD TYR 5 44.35 +/-10.83 0.000% * 0.0286% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 49 (5.42, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 5.94, residual support = 126.4: T HA TYR 5 - QD TYR 5 2.08 +/- 0.15 99.905% * 99.9674% (0.75 10.00 5.94 126.45) = 100.000% kept HA LYS+ 21 - QD TYR 5 6.80 +/- 0.29 0.095% * 0.0326% (0.24 1.00 0.02 4.50) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 50 (3.62, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 4.0, residual support = 60.5: T HA ALA 24 - QD TYR 5 3.42 +/- 0.32 99.901% * 99.5716% (0.24 10.00 4.00 60.53) = 100.000% kept HA LYS+ 32 - QD TYR 5 11.58 +/- 1.03 0.090% * 0.3052% (0.75 1.00 0.02 0.02) = 0.000% HD3 PRO 17 - QD TYR 5 16.85 +/- 1.21 0.009% * 0.1232% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 51 (3.35, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.782, support = 5.97, residual support = 27.4: T HA ARG+ 74 - QD TYR 5 2.73 +/- 0.46 90.702% * 95.2950% (0.78 10.00 5.99 27.51) = 99.643% kept HD2 ARG+ 74 - QD TYR 5 4.69 +/- 0.76 6.602% * 4.6785% (0.17 1.00 4.49 27.51) = 0.356% QB TYR 77 - QD TYR 5 5.26 +/- 0.31 2.695% * 0.0265% (0.22 1.00 0.02 0.14) = 0.001% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.76, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.516, support = 5.37, residual support = 126.4: O T HB2 TYR 5 - QD TYR 5 2.58 +/- 0.16 99.395% * 98.8784% (0.52 10.0 10.00 5.37 126.45) = 99.995% kept T HB2 ASP- 6 - QD TYR 5 6.13 +/- 0.40 0.603% * 0.8426% (0.44 1.0 10.00 0.02 46.38) = 0.005% HG2 GLU- 36 - QD TYR 5 16.92 +/- 0.80 0.001% * 0.1875% (0.98 1.0 1.00 0.02 0.02) = 0.000% QB ASN 88 - QD TYR 5 19.62 +/- 1.08 0.001% * 0.0915% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 53 (2.61, 6.72, 130.50 ppm): 10 chemical-shift based assignments, quality = 0.576, support = 6.62, residual support = 75.5: T HB3 ASP- 75 - QD TYR 5 2.51 +/- 0.45 55.709% * 69.8992% (0.67 1.0 10.00 7.16 59.13) = 75.739% kept O T HB3 TYR 5 - QD TYR 5 2.60 +/- 0.18 44.081% * 28.2929% (0.27 10.0 10.00 4.96 126.45) = 24.258% kept T HB3 ASP- 6 - QD TYR 5 6.62 +/- 0.34 0.165% * 0.9394% (0.90 1.0 10.00 0.02 46.38) = 0.003% HB3 ASP- 70 - QD TYR 5 8.80 +/- 0.50 0.031% * 0.0495% (0.48 1.0 1.00 0.02 1.50) = 0.000% T HB3 HIS 80 - QD TYR 5 13.27 +/- 0.48 0.002% * 0.4953% (0.48 1.0 10.00 0.02 0.02) = 0.000% QE LYS+ 99 - QD TYR 5 22.48 +/- 5.96 0.007% * 0.0963% (0.93 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - QD TYR 5 12.93 +/- 0.80 0.003% * 0.0982% (0.95 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD TYR 5 14.71 +/- 0.84 0.001% * 0.0418% (0.40 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - QD TYR 5 25.19 +/- 6.44 0.001% * 0.0456% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - QD TYR 5 22.52 +/- 4.59 0.000% * 0.0418% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 54 (2.21, 6.72, 130.50 ppm): 13 chemical-shift based assignments, quality = 0.245, support = 4.98, residual support = 57.9: T HB2 LEU 68 - QD TYR 5 2.09 +/- 0.36 96.647% * 77.7151% (0.24 10.00 4.99 57.86) = 99.221% kept HG LEU 68 - QD TYR 5 3.95 +/- 0.42 2.836% * 20.7626% (0.33 1.00 3.91 57.86) = 0.778% kept HG2 GLU- 3 - QD TYR 5 5.94 +/- 0.67 0.348% * 0.1281% (0.40 1.00 0.02 3.86) = 0.001% HG2 PRO 23 - QD TYR 5 8.26 +/- 0.22 0.045% * 0.2948% (0.93 1.00 0.02 6.62) = 0.000% HB2 MET 26 - QD TYR 5 7.09 +/- 0.53 0.114% * 0.1063% (0.33 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QD TYR 5 11.46 +/- 0.90 0.007% * 0.0777% (0.24 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - QD TYR 5 14.04 +/- 1.03 0.002% * 0.2382% (0.75 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QD TYR 5 17.89 +/- 0.81 0.000% * 0.2877% (0.90 1.00 0.02 0.02) = 0.000% HG2 MET 46 - QD TYR 5 15.18 +/- 1.30 0.001% * 0.0694% (0.22 1.00 0.02 0.02) = 0.000% QG GLU- 94 - QD TYR 5 20.30 +/- 4.30 0.000% * 0.1170% (0.37 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD TYR 5 20.81 +/- 2.57 0.000% * 0.1063% (0.33 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD TYR 5 24.16 +/- 6.40 0.000% * 0.0546% (0.17 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD TYR 5 21.56 +/- 4.94 0.000% * 0.0422% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 55 (1.88, 6.72, 130.50 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 2.27, residual support = 11.1: HG3 GLU- 3 - QD TYR 5 4.85 +/- 0.53 70.016% * 47.8861% (0.75 2.28 3.86) = 72.543% kept HB2 LYS+ 69 - QD TYR 5 5.82 +/- 0.54 25.941% * 48.8783% (0.78 2.22 30.19) = 27.433% kept HB2 LYS+ 58 - QD TYR 5 9.68 +/- 1.47 1.938% * 0.2673% (0.48 0.02 0.02) = 0.011% QB GLU- 60 - QD TYR 5 10.93 +/- 1.68 0.980% * 0.4197% (0.75 0.02 0.02) = 0.009% QB LYS+ 32 - QD TYR 5 11.10 +/- 1.21 0.748% * 0.0962% (0.17 0.02 0.02) = 0.002% QB GLU- 101 - QD TYR 5 24.04 +/- 6.59 0.050% * 0.4764% (0.85 0.02 0.02) = 0.001% HB VAL 39 - QD TYR 5 17.18 +/- 1.02 0.041% * 0.5443% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 33 - QD TYR 5 14.22 +/- 0.89 0.132% * 0.1527% (0.27 0.02 0.02) = 0.000% QB GLU- 98 - QD TYR 5 21.35 +/- 5.06 0.026% * 0.5443% (0.97 0.02 0.02) = 0.000% HG3 PRO 17 - QD TYR 5 15.36 +/- 1.48 0.078% * 0.1087% (0.19 0.02 0.02) = 0.000% QB GLU- 89 - QD TYR 5 21.31 +/- 2.59 0.013% * 0.5300% (0.95 0.02 0.02) = 0.000% HB VAL 82 - QD TYR 5 17.59 +/- 0.95 0.036% * 0.0962% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 56 (1.64, 6.72, 130.50 ppm): 13 chemical-shift based assignments, quality = 0.682, support = 3.87, residual support = 39.4: HB VAL 73 - QD TYR 5 3.09 +/- 0.83 86.514% * 41.5393% (0.71 3.77 37.29) = 89.889% kept HG LEU 7 - QD TYR 5 4.76 +/- 0.19 11.727% * 31.1903% (0.40 5.00 58.28) = 9.149% kept HB2 LEU 7 - QD TYR 5 6.58 +/- 0.28 1.532% * 25.0942% (0.59 2.73 58.28) = 0.962% kept HG2 LYS+ 34 - QD TYR 5 11.91 +/- 0.77 0.046% * 0.2871% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD TYR 5 10.11 +/- 1.18 0.139% * 0.0592% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD TYR 5 13.25 +/- 0.49 0.023% * 0.2722% (0.88 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD TYR 5 16.07 +/- 1.51 0.008% * 0.2319% (0.75 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD TYR 5 16.70 +/- 0.97 0.005% * 0.3035% (0.98 0.02 0.02) = 0.000% QD LYS+ 92 - QD TYR 5 22.20 +/- 2.81 0.001% * 0.2929% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - QD TYR 5 21.85 +/- 5.78 0.004% * 0.0757% (0.24 0.02 0.02) = 0.000% QD LYS+ 119 - QD TYR 5 59.92 +/-10.68 0.000% * 0.2632% (0.85 0.02 0.02) = 0.000% QD LYS+ 120 - QD TYR 5 63.02 +/-10.75 0.000% * 0.2871% (0.93 0.02 0.02) = 0.000% QB LYS+ 118 - QD TYR 5 56.69 +/-10.30 0.000% * 0.1035% (0.33 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 57 (1.15, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.517, support = 5.03, residual support = 57.5: T HB3 LEU 68 - QD TYR 5 2.48 +/- 0.60 94.763% * 76.7115% (0.52 10.00 5.03 57.86) = 98.832% kept HG2 ARG+ 74 - QD TYR 5 5.19 +/- 0.74 3.764% * 22.7924% (0.63 1.00 4.83 27.51) = 1.167% kept QG2 THR 2 - QD TYR 5 6.13 +/- 0.90 1.374% * 0.0547% (0.37 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - QD TYR 5 10.36 +/- 0.66 0.039% * 0.0767% (0.52 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QD TYR 5 10.10 +/- 0.43 0.044% * 0.0364% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 13.19 +/- 0.85 0.008% * 0.1199% (0.81 1.00 0.02 0.02) = 0.000% HB3 LEU 57 - QD TYR 5 15.11 +/- 1.08 0.004% * 0.0599% (0.40 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QD TYR 5 15.50 +/- 0.79 0.004% * 0.0599% (0.40 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QD TYR 5 38.70 +/- 9.64 0.000% * 0.0884% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 58 (0.87, 6.72, 130.50 ppm): 11 chemical-shift based assignments, quality = 0.753, support = 5.58, residual support = 58.1: T QD1 LEU 7 - QD TYR 5 3.40 +/- 0.32 37.680% * 66.8706% (0.97 10.00 5.09 58.28) = 55.874% kept T QD1 LEU 68 - QD TYR 5 3.03 +/- 0.53 60.591% * 32.8400% (0.48 10.00 6.20 57.86) = 44.124% kept QD1 LEU 50 - QD TYR 5 5.89 +/- 0.60 1.479% * 0.0585% (0.85 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - QD TYR 5 8.52 +/- 0.72 0.154% * 0.0168% (0.24 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - QD TYR 5 10.72 +/- 1.53 0.060% * 0.0118% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 13.19 +/- 0.85 0.010% * 0.0534% (0.78 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - QD TYR 5 12.40 +/- 0.80 0.014% * 0.0328% (0.48 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 5 14.14 +/- 1.03 0.007% * 0.0382% (0.55 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD TYR 5 15.28 +/- 0.61 0.004% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 5 17.29 +/- 1.03 0.002% * 0.0134% (0.19 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 5 44.66 +/- 9.28 0.000% * 0.0540% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 59 (0.73, 6.72, 130.50 ppm): 8 chemical-shift based assignments, quality = 0.274, support = 4.79, residual support = 38.6: T QG2 VAL 73 - QD TYR 5 2.85 +/- 0.80 86.895% * 75.2990% (0.27 10.00 4.75 37.29) = 96.285% kept QG2 VAL 4 - QD TYR 5 4.72 +/- 0.42 10.555% * 23.8911% (0.30 1.00 5.72 71.87) = 3.711% kept QD1 ILE 79 - QD TYR 5 5.99 +/- 0.60 1.900% * 0.0836% (0.30 1.00 0.02 0.02) = 0.002% QG2 ILE 48 - QD TYR 5 8.10 +/- 0.68 0.314% * 0.2169% (0.78 1.00 0.02 0.02) = 0.001% QD2 LEU 35 - QD TYR 5 9.22 +/- 0.93 0.156% * 0.2349% (0.85 1.00 0.02 0.02) = 0.001% QD1 LEU 61 - QD TYR 5 10.75 +/- 1.99 0.139% * 0.0836% (0.30 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 13.19 +/- 0.85 0.021% * 0.1074% (0.39 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - QD TYR 5 12.32 +/- 1.43 0.020% * 0.0836% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 60 (6.45, 6.72, 130.50 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 3.77, residual support = 126.4: O T QE TYR 5 - QD TYR 5 2.26 +/- 0.00 100.000% *100.0000% (0.82 10.0 10.00 3.77 126.45) = 100.000% kept Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 61 (6.72, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.77, residual support = 126.4: O T QD TYR 5 - QE TYR 5 2.26 +/- 0.00 99.997% * 99.8719% (0.76 10.0 10.00 3.77 126.45) = 100.000% kept QD PHE 51 - QE TYR 5 12.98 +/- 0.59 0.003% * 0.1281% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 62 (7.64, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 2.73, residual support = 8.18: HN GLY 72 - QD TYR 5 5.77 +/- 0.69 98.860% * 98.6506% (0.59 2.73 8.18) = 99.997% kept HN LYS+ 33 - QD TYR 5 12.85 +/- 0.88 1.001% * 0.2090% (0.17 0.02 0.02) = 0.002% HN PHE 16 - QD TYR 5 19.26 +/- 0.68 0.084% * 0.7720% (0.63 0.02 0.02) = 0.001% HD21 ASN 88 - QD TYR 5 21.84 +/- 2.12 0.054% * 0.3683% (0.30 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 3 structures by 0.62 A, kept. Peak 63 (8.87, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 7.56, residual support = 126.4: HN TYR 5 - QD TYR 5 3.38 +/- 0.12 99.975% * 99.6671% (0.75 7.56 126.45) = 100.000% kept HN MET 18 - QD TYR 5 13.57 +/- 0.55 0.025% * 0.3329% (0.95 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 67 (9.24, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 6.83, residual support = 41.9: HN ASP- 6 - QD TYR 5 4.09 +/- 0.09 84.025% * 56.9355% (0.98 7.04 46.38) = 87.617% kept HN GLY 76 - QD TYR 5 5.46 +/- 0.37 15.754% * 42.9152% (0.97 5.35 10.26) = 12.383% kept HN HIS 80 - QD TYR 5 11.06 +/- 0.41 0.221% * 0.1493% (0.90 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 68 (7.64, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 8.18: HN GLY 72 - QE TYR 5 4.81 +/- 0.82 99.732% * 98.3110% (0.53 2.74 8.18) = 99.999% kept HN LYS+ 33 - QE TYR 5 14.12 +/- 0.85 0.234% * 0.1848% (0.14 0.02 0.02) = 0.000% HN PHE 16 - QE TYR 5 21.42 +/- 0.70 0.019% * 0.9917% (0.73 0.02 0.02) = 0.000% HD21 ASN 88 - QE TYR 5 23.29 +/- 2.01 0.015% * 0.5125% (0.38 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 3 structures by 0.18 A, kept. Peak 69 (8.46, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.89, residual support = 30.2: HN LYS+ 69 - QE TYR 5 3.18 +/- 0.42 99.998% * 99.2980% (0.80 5.89 30.19) = 100.000% kept HN GLU- 89 - QE TYR 5 24.99 +/- 2.04 0.001% * 0.4127% (0.98 0.02 0.02) = 0.000% HN ASP- 15 - QE TYR 5 22.98 +/- 0.60 0.001% * 0.2892% (0.69 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 70 (7.36, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 4.58, residual support = 140.3: O QE PHE 16 - QD PHE 16 2.23 +/- 0.00 99.969% * 99.8081% (0.93 10.0 4.58 140.33) = 100.000% kept HD22 ASN 12 - QD PHE 16 11.06 +/- 1.59 0.014% * 0.0974% (0.90 1.0 0.02 0.02) = 0.000% HN VAL 38 - QD PHE 16 10.83 +/- 1.44 0.011% * 0.0473% (0.44 1.0 0.02 0.02) = 0.000% HN THR 41 - QD PHE 16 12.00 +/- 1.51 0.006% * 0.0209% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - QD PHE 16 22.92 +/- 0.91 0.000% * 0.0263% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.67, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 0.02, residual support = 0.02: HN LYS+ 33 - QD PHE 16 16.17 +/- 0.80 65.366% * 49.4406% (0.97 0.02 0.02) = 81.421% kept HN GLY 72 - QD PHE 16 21.59 +/- 1.17 11.940% * 38.1212% (0.75 0.02 0.02) = 11.467% kept HN VAL 73 - QD PHE 16 19.42 +/- 1.11 22.694% * 12.4382% (0.24 0.02 0.02) = 7.112% kept Distance limit 5.15 A violated in 20 structures by 9.85 A, eliminated. Peak unassigned. Peak 72 (8.43, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.277, support = 5.5, residual support = 52.1: HN ASP- 15 - QD PHE 16 4.37 +/- 0.67 97.849% * 75.0765% (0.27 5.53 52.40) = 99.375% kept HN ALA 13 - QD PHE 16 8.55 +/- 0.73 1.981% * 23.2874% (0.95 0.49 0.02) = 0.624% kept HN SER 95 - QD PHE 16 19.62 +/- 5.66 0.084% * 0.9239% (0.93 0.02 0.02) = 0.001% HN GLU- 98 - QD PHE 16 21.61 +/- 7.31 0.075% * 0.2174% (0.22 0.02 0.02) = 0.000% HN LYS+ 69 - QD PHE 16 21.64 +/- 0.86 0.009% * 0.1933% (0.19 0.02 0.02) = 0.000% HN ARG+ 110 - QD PHE 16 40.70 +/-13.17 0.002% * 0.3015% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 73 (7.27, 7.35, 131.43 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.58, residual support = 140.3: O QD PHE 16 - QE PHE 16 2.23 +/- 0.00 99.983% * 99.7296% (1.00 10.0 4.58 140.33) = 100.000% kept QE PHE 91 - QE PHE 16 16.72 +/- 4.78 0.009% * 0.0894% (0.90 1.0 0.02 0.02) = 0.000% HE1 HIS 80 - QE PHE 16 11.95 +/- 1.56 0.007% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% HN MET 46 - QE PHE 16 15.23 +/- 1.26 0.001% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% HN ASP- 63 - QE PHE 16 22.33 +/- 1.32 0.000% * 0.0988% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 74 (6.50, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.75, residual support = 178.3: O T QE TYR 22 - QD TYR 22 2.26 +/- 0.00 100.000% *100.0000% (0.98 10.0 10.00 5.75 178.29) = 100.000% kept Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 75 (6.93, 6.50, 117.69 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.75, residual support = 178.3: O QD TYR 22 - QE TYR 22 2.26 +/- 0.00 99.993% * 99.8472% (0.99 10.0 5.75 178.29) = 100.000% kept QD TYR 77 - QE TYR 22 11.50 +/- 0.51 0.006% * 0.0998% (0.99 1.0 0.02 0.02) = 0.000% HD22 ASN 88 - QE TYR 22 16.80 +/- 3.03 0.001% * 0.0530% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 76 (8.56, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 8.21, residual support = 178.3: HN TYR 22 - QD TYR 22 3.38 +/- 0.15 99.994% * 99.2972% (0.31 8.21 178.29) = 100.000% kept HN GLU- 94 - QD TYR 22 18.60 +/- 3.72 0.006% * 0.7028% (0.90 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 77 (7.01, 6.72, 131.53 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 3.98, residual support = 160.4: O T QE PHE 51 - QD PHE 51 2.23 +/- 0.00 99.711% * 99.9775% (0.97 10.0 10.00 3.98 160.38) = 100.000% kept HD2 HIS 80 - QD PHE 51 6.13 +/- 0.65 0.289% * 0.0225% (0.22 1.0 1.00 0.02 23.68) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.72, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 3.98, residual support = 160.4: O T QD PHE 51 - QE PHE 51 2.23 +/- 0.00 99.997% * 99.9164% (0.83 10.0 10.00 3.98 160.38) = 100.000% kept QD TYR 5 - QE PHE 51 13.06 +/- 0.67 0.003% * 0.0836% (0.70 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 79 (9.81, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.172, support = 7.48, residual support = 160.4: HN PHE 51 - QD PHE 51 3.03 +/- 0.41 100.000% *100.0000% (0.17 7.48 160.38) = 100.000% kept Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 80 (8.31, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.549, support = 5.91, residual support = 25.1: HN GLN 56 - QD PHE 51 3.54 +/- 0.48 85.830% * 88.3415% (0.55 5.99 25.39) = 98.183% kept HN ASP- 55 - QD PHE 51 4.93 +/- 0.53 14.043% * 9.9931% (0.22 1.72 8.96) = 1.817% kept HN LEU 28 - QD PHE 51 15.58 +/- 0.94 0.017% * 0.3785% (0.71 0.02 0.02) = 0.000% HN MET 102 - QD PHE 51 28.15 +/- 7.20 0.012% * 0.4674% (0.88 0.02 0.02) = 0.000% HN VAL 39 - QD PHE 51 16.69 +/- 0.95 0.010% * 0.4174% (0.78 0.02 0.02) = 0.000% HN ASP- 83 - QD PHE 51 12.77 +/- 0.62 0.052% * 0.0804% (0.15 0.02 0.02) = 0.000% HN GLU- 101 - QD PHE 51 26.44 +/- 7.01 0.024% * 0.0804% (0.15 0.02 0.02) = 0.000% HN SER 103 - QD PHE 51 29.92 +/- 7.56 0.011% * 0.1609% (0.30 0.02 0.02) = 0.000% HN ASP- 112 - QD PHE 51 48.37 +/-13.24 0.001% * 0.0804% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 81 (6.84, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.74, residual support = 81.9: O QE TYR 77 - QD TYR 77 2.26 +/- 0.00 99.984% * 99.9566% (0.95 10.0 3.74 81.90) = 100.000% kept HE22 GLN 56 - QD TYR 77 10.51 +/- 1.47 0.016% * 0.0434% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 82 (6.94, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 3.74, residual support = 81.9: O QD TYR 77 - QE TYR 77 2.26 +/- 0.00 99.995% * 99.8739% (0.98 10.0 3.74 81.90) = 100.000% kept QD TYR 22 - QE TYR 77 11.75 +/- 0.41 0.005% * 0.0914% (0.89 1.0 0.02 0.02) = 0.000% HD22 ASN 88 - QE TYR 77 21.55 +/- 2.22 0.000% * 0.0348% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 83 (7.62, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.402, support = 4.48, residual support = 62.2: HN TYR 77 - QE TYR 77 4.91 +/- 0.16 56.884% * 65.4054% (0.45 4.70 81.90) = 73.469% kept HN ASP- 75 - QE TYR 77 5.23 +/- 0.45 40.321% * 33.3136% (0.28 3.86 7.77) = 26.525% kept HE21 GLN 56 - QE TYR 77 8.81 +/- 1.47 2.767% * 0.1087% (0.17 0.02 0.02) = 0.006% HN PHE 16 - QE TYR 77 19.66 +/- 1.46 0.017% * 0.5569% (0.89 0.02 0.02) = 0.000% HD21 ASN 88 - QE TYR 77 21.40 +/- 2.34 0.011% * 0.6154% (0.99 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 84 (7.84, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 3.69, residual support = 13.7: HN GLY 53 - QE TYR 77 4.68 +/- 0.98 99.974% * 99.5244% (0.87 3.69 13.69) = 100.000% kept HN VAL 97 - QE TYR 77 24.82 +/- 4.71 0.026% * 0.4756% (0.76 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 3 structures by 0.29 A, kept. Peak 85 (7.62, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.445, support = 5.81, residual support = 80.3: HN TYR 77 - QD TYR 77 2.73 +/- 0.29 92.643% * 77.0180% (0.45 5.88 81.90) = 97.829% kept HN ASP- 75 - QD TYR 77 4.27 +/- 0.48 7.272% * 21.7756% (0.28 2.68 7.77) = 2.171% kept HE21 GLN 56 - QD TYR 77 9.74 +/- 1.24 0.083% * 0.1024% (0.18 0.02 0.02) = 0.000% HN PHE 16 - QD TYR 77 17.60 +/- 1.36 0.002% * 0.5244% (0.90 0.02 0.02) = 0.000% HD21 ASN 88 - QD TYR 77 19.97 +/- 2.34 0.001% * 0.5795% (0.99 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 86 (8.82, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.91, residual support = 37.7: HN ARG+ 78 - QD TYR 77 3.55 +/- 0.39 99.928% * 99.4205% (0.61 4.91 37.73) = 100.000% kept HN THR 62 - QD TYR 77 12.95 +/- 1.61 0.072% * 0.5795% (0.87 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 88 (7.30, 6.99, 117.72 ppm): 3 chemical-shift based assignments, quality = 0.612, support = 3.28, residual support = 99.8: O HE1 HIS 80 - HD2 HIS 80 4.26 +/- 0.00 88.299% * 99.8720% (0.61 10.0 3.28 99.78) = 99.994% kept QE PHE 91 - HD2 HIS 80 11.56 +/- 4.67 9.330% * 0.0344% (0.21 1.0 0.02 0.02) = 0.004% HN THR 14 - HD2 HIS 80 9.19 +/- 1.52 2.371% * 0.0936% (0.57 1.0 0.02 0.02) = 0.003% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 89 (8.39, 7.29, 137.88 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 1.91, residual support = 3.42: HN ALA 13 - HE1 HIS 80 6.44 +/- 2.12 78.529% * 40.7657% (0.14 2.34 1.78) = 75.290% kept HN LEU 50 - HE1 HIS 80 9.55 +/- 1.40 19.735% * 53.1600% (0.72 0.59 8.43) = 24.674% kept HN GLU- 98 - HE1 HIS 80 21.40 +/- 5.19 0.492% * 2.0265% (0.80 0.02 0.02) = 0.023% HN SER 95 - HE1 HIS 80 17.88 +/- 3.48 1.154% * 0.3957% (0.16 0.02 0.02) = 0.011% HN VAL 4 - HE1 HIS 80 23.13 +/- 0.93 0.051% * 1.2793% (0.51 0.02 0.02) = 0.002% HN ASP- 104 - HE1 HIS 80 31.67 +/- 8.93 0.035% * 0.5634% (0.22 0.02 0.02) = 0.000% HN ARG+ 110 - HE1 HIS 80 45.64 +/-12.52 0.003% * 1.8094% (0.72 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 8 structures by 0.99 A, kept. Peak 90 (7.43, 7.17, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 7.53: O HZ2 TRP 117 - HH2 TRP 117 2.52 +/- 0.00 100.000% * 99.6457% (0.99 10.0 1.00 7.53) = 100.000% kept HE21 GLN 49 - HH2 TRP 117 66.57 +/-17.00 0.000% * 0.2006% (1.00 1.0 0.02 0.02) = 0.000% HN MET 26 - HH2 TRP 117 68.04 +/-13.72 0.000% * 0.1537% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 91 (7.17, 7.43, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 1.0, residual support = 7.53: O T HH2 TRP 117 - HZ2 TRP 117 2.52 +/- 0.00 98.469% * 99.8848% (0.97 10.0 10.00 1.00 7.53) = 100.000% kept HD1 TRP 117 - HZ2 TRP 117 5.05 +/- 0.00 1.531% * 0.0288% (0.28 1.0 1.00 0.02 7.53) = 0.000% QD PHE 91 - HZ2 TRP 117 54.61 +/-11.17 0.000% * 0.0865% (0.84 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 92 (6.77, 7.06, 133.29 ppm): 4 chemical-shift based assignments, quality = 0.831, support = 1.68, residual support = 55.7: O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 50.000% * 84.6584% (0.95 10.0 10.00 1.60 51.95) = 85.315% kept O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 50.000% * 14.5715% (0.16 10.0 10.00 2.14 77.65) = 14.685% kept T QE TYR 107 - QD TYR 100 18.94 +/- 2.80 0.000% * 0.5428% (0.61 1.0 10.00 0.02 0.02) = 0.000% T QE TYR 100 - QD TYR 107 18.54 +/- 2.99 0.000% * 0.2273% (0.25 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 93 (7.06, 6.76, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 1.67, residual support = 55.5: O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.999% * 86.0682% (1.00 10.0 1.60 51.95) = 86.253% kept O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.999% * 13.7173% (0.13 10.0 2.14 77.65) = 13.747% kept HD22 ASN 29 - QE TYR 100 21.40 +/- 7.60 0.001% * 0.0970% (0.90 1.0 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 18.54 +/- 2.99 0.000% * 0.0334% (0.31 1.0 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 18.94 +/- 2.80 0.000% * 0.0443% (0.41 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 35.04 +/- 6.47 0.000% * 0.0399% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.79, 7.08, 133.34 ppm): 4 chemical-shift based assignments, quality = 0.901, support = 2.1, residual support = 75.8: O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 50.000% * 92.3443% (0.97 10.0 10.00 2.14 77.65) = 92.821% kept O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 50.000% * 7.1418% (0.07 10.0 10.00 1.60 51.95) = 7.179% kept T QE TYR 100 - QD TYR 107 18.54 +/- 2.99 0.000% * 0.2660% (0.28 1.0 10.00 0.02 0.02) = 0.000% T QE TYR 107 - QD TYR 100 18.94 +/- 2.80 0.000% * 0.2479% (0.26 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 95 (7.08, 6.78, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.926, support = 2.09, residual support = 75.5: O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.999% * 91.5186% (1.00 10.0 2.14 77.65) = 91.643% kept O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.999% * 8.3452% (0.11 10.0 1.60 51.95) = 8.357% kept HD22 ASN 29 - QE TYR 100 21.40 +/- 7.60 0.001% * 0.0213% (0.23 1.0 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 18.54 +/- 2.99 0.000% * 0.0376% (0.41 1.0 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 18.94 +/- 2.80 0.000% * 0.0254% (0.28 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 35.04 +/- 6.47 0.000% * 0.0518% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 96 (3.62, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.223, support = 3.3, residual support = 60.5: T HA ALA 24 - QE TYR 5 3.46 +/- 0.38 99.952% * 99.5510% (0.22 10.00 3.30 60.53) = 100.000% kept HA LYS+ 32 - QE TYR 5 13.21 +/- 1.00 0.043% * 0.3247% (0.73 1.00 0.02 0.02) = 0.000% HD3 PRO 17 - QE TYR 5 19.01 +/- 1.28 0.005% * 0.1243% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 97 (3.35, 6.44, 118.50 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 5.48, residual support = 27.5: T HA ARG+ 74 - QE TYR 5 2.86 +/- 0.36 100.000% *100.0000% (0.45 10.00 5.48 27.51) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 98 (2.76, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.01, residual support = 124.4: HB2 TYR 5 - QE TYR 5 4.54 +/- 0.04 97.297% * 50.1537% (0.49 3.01 126.45) = 97.399% kept HB2 ASP- 6 - QE TYR 5 8.31 +/- 0.40 2.670% * 48.8025% (0.49 2.93 46.38) = 2.601% kept HG2 GLU- 36 - QE TYR 5 18.48 +/- 0.77 0.022% * 0.6840% (1.00 0.02 0.02) = 0.000% QB ASN 88 - QE TYR 5 20.93 +/- 1.04 0.011% * 0.3599% (0.53 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 99 (2.62, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.396, support = 4.3, residual support = 56.7: HB3 ASP- 75 - QE TYR 5 4.07 +/- 0.60 94.289% * 32.3318% (0.38 4.42 59.13) = 94.715% kept HB3 ASP- 70 - QE TYR 5 7.25 +/- 0.64 4.180% * 29.8043% (0.80 1.91 1.50) = 3.870% kept HB3 ASP- 6 - QE TYR 5 8.77 +/- 0.36 1.245% * 36.5165% (0.65 2.90 46.38) = 1.413% kept QB ASN 29 - QE TYR 5 13.45 +/- 0.79 0.089% * 0.2831% (0.73 0.02 0.02) = 0.001% QE LYS+ 99 - QE TYR 5 23.36 +/- 6.08 0.093% * 0.2678% (0.69 0.02 0.02) = 0.001% HE3 LYS+ 32 - QE TYR 5 16.00 +/- 0.81 0.033% * 0.2831% (0.73 0.02 0.02) = 0.000% QB MET 102 - QE TYR 5 26.04 +/- 6.46 0.016% * 0.2980% (0.76 0.02 0.02) = 0.000% HB3 HIS 80 - QE TYR 5 15.04 +/- 0.53 0.046% * 0.0868% (0.22 0.02 0.02) = 0.000% HB3 ASP- 93 - QE TYR 5 23.74 +/- 4.94 0.007% * 0.0683% (0.18 0.02 0.02) = 0.000% QB ASP- 105 - QE TYR 5 30.65 +/- 7.47 0.003% * 0.0602% (0.15 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 100 (2.21, 6.44, 118.50 ppm): 12 chemical-shift based assignments, quality = 0.23, support = 5.06, residual support = 56.1: T HB2 LEU 68 - QE TYR 5 3.44 +/- 0.44 68.868% * 71.0351% (0.22 10.00 5.23 57.86) = 93.621% kept HG2 GLU- 3 - QE TYR 5 4.63 +/- 0.98 22.111% * 7.7685% (0.38 1.00 1.30 3.86) = 3.287% kept HG LEU 68 - QE TYR 5 5.25 +/- 0.62 8.144% * 19.8189% (0.31 1.00 4.03 57.86) = 3.089% kept HG2 PRO 23 - QE TYR 5 8.89 +/- 0.33 0.265% * 0.3079% (0.97 1.00 0.02 6.62) = 0.002% HB2 MET 26 - QE TYR 5 7.80 +/- 0.37 0.567% * 0.0985% (0.31 1.00 0.02 0.02) = 0.001% HG2 GLN 49 - QE TYR 5 15.36 +/- 1.11 0.010% * 0.2555% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QE TYR 5 13.65 +/- 0.90 0.021% * 0.0710% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QE TYR 5 19.50 +/- 0.76 0.002% * 0.2861% (0.90 1.00 0.02 0.02) = 0.000% HG2 MET 46 - QE TYR 5 16.85 +/- 1.33 0.006% * 0.0796% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 94 - QE TYR 5 21.21 +/- 4.62 0.003% * 0.1312% (0.41 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QE TYR 5 22.09 +/- 2.51 0.001% * 0.0985% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QE TYR 5 25.01 +/- 6.31 0.002% * 0.0492% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.90, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 1.62, residual support = 3.86: HG3 GLU- 3 - QE TYR 5 3.54 +/- 0.97 99.455% * 91.6023% (0.69 1.62 3.86) = 99.992% kept HB2 LYS+ 66 - QE TYR 5 10.18 +/- 0.49 0.367% * 1.5189% (0.92 0.02 0.02) = 0.006% HB3 LYS+ 33 - QE TYR 5 15.32 +/- 0.85 0.038% * 1.6454% (1.00 0.02 0.02) = 0.001% HB3 GLN 56 - QE TYR 5 16.00 +/- 1.10 0.024% * 0.9980% (0.61 0.02 0.02) = 0.000% HB3 GLU- 19 - QE TYR 5 13.99 +/- 0.62 0.063% * 0.3256% (0.20 0.02 0.02) = 0.000% QB GLU- 94 - QE TYR 5 20.62 +/- 4.46 0.010% * 1.3743% (0.84 0.02 0.02) = 0.000% QB GLU- 101 - QE TYR 5 24.89 +/- 6.58 0.015% * 0.9315% (0.57 0.02 0.02) = 0.000% HB VAL 39 - QE TYR 5 19.09 +/- 0.96 0.010% * 0.5612% (0.34 0.02 0.02) = 0.000% QB GLU- 98 - QE TYR 5 22.25 +/- 5.26 0.014% * 0.3663% (0.22 0.02 0.02) = 0.000% QB GLU- 89 - QE TYR 5 22.53 +/- 2.61 0.003% * 0.6764% (0.41 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.61, 6.44, 118.50 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.11, residual support = 37.3: HB VAL 73 - QE TYR 5 4.38 +/- 0.80 96.655% * 97.1777% (0.84 4.11 37.29) = 99.991% kept QD LYS+ 66 - QE TYR 5 8.57 +/- 0.85 2.245% * 0.2753% (0.49 0.02 0.02) = 0.007% HB3 LYS+ 58 - QE TYR 5 10.87 +/- 1.16 0.615% * 0.1558% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 34 - QE TYR 5 13.24 +/- 0.68 0.194% * 0.3202% (0.57 0.02 0.02) = 0.001% HD3 LYS+ 34 - QE TYR 5 14.50 +/- 0.58 0.112% * 0.3659% (0.65 0.02 0.02) = 0.000% HB3 GLN 49 - QE TYR 5 14.98 +/- 0.59 0.084% * 0.2536% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 33 - QE TYR 5 17.15 +/- 1.46 0.043% * 0.4529% (0.80 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 5 19.91 +/- 0.81 0.018% * 0.4322% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 47 - QE TYR 5 18.01 +/- 1.04 0.027% * 0.2123% (0.38 0.02 0.02) = 0.000% QD LYS+ 92 - QE TYR 5 23.27 +/- 3.02 0.006% * 0.1410% (0.25 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 5 60.64 +/-10.51 0.000% * 0.0873% (0.15 0.02 0.02) = 0.000% QD LYS+ 120 - QE TYR 5 63.76 +/-10.54 0.000% * 0.1259% (0.22 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 2 structures by 0.25 A, kept. Peak 103 (1.15, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.391, support = 4.94, residual support = 53.4: T HB3 LEU 68 - QE TYR 5 3.46 +/- 0.57 66.429% * 67.8863% (0.31 10.00 5.23 57.86) = 85.299% kept HG2 ARG+ 74 - QE TYR 5 4.43 +/- 0.81 24.758% * 31.3773% (0.87 1.00 3.29 27.51) = 14.694% kept QG2 THR 2 - QE TYR 5 5.50 +/- 0.97 8.750% * 0.0435% (0.20 1.00 0.02 0.02) = 0.007% HG3 ARG+ 78 - QE TYR 5 12.25 +/- 0.70 0.036% * 0.0679% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 5 14.75 +/- 0.94 0.012% * 0.1776% (0.81 1.00 0.02 0.02) = 0.000% HB3 LEU 57 - QE TYR 5 15.93 +/- 1.29 0.008% * 0.1423% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QE TYR 5 17.28 +/- 0.80 0.005% * 0.0490% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 42 - QE TYR 5 18.94 +/- 0.78 0.003% * 0.0339% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QE TYR 5 39.37 +/- 9.71 0.000% * 0.1837% (0.84 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QE TYR 5 58.38 +/-10.01 0.000% * 0.0385% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 104 (0.88, 6.44, 118.50 ppm): 7 chemical-shift based assignments, quality = 0.557, support = 3.61, residual support = 58.1: T QD1 LEU 7 - QE TYR 5 5.37 +/- 0.29 24.328% * 75.3470% (0.84 10.00 1.85 58.28) = 52.552% kept T QD1 LEU 68 - QE TYR 5 4.44 +/- 0.41 68.048% * 24.3147% (0.25 10.00 5.55 57.86) = 47.435% kept QD1 LEU 50 - QE TYR 5 6.62 +/- 0.54 7.453% * 0.0591% (0.61 1.00 0.02 0.02) = 0.013% QG2 VAL 38 - QE TYR 5 14.14 +/- 0.78 0.069% * 0.0745% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 5 14.75 +/- 0.94 0.059% * 0.0790% (0.81 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - QE TYR 5 15.59 +/- 1.03 0.042% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 5 45.32 +/- 9.27 0.000% * 0.0956% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 105 (0.67, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.772, support = 0.0199, residual support = 0.0199: QD1 LEU 31 - QE TYR 5 8.09 +/- 0.76 79.876% * 43.2452% (0.80 0.02 0.02) = 84.927% kept QD1 ILE 48 - QE TYR 5 10.84 +/- 0.77 16.242% * 34.9372% (0.65 0.02 0.02) = 13.951% kept QG2 THR 10 - QE TYR 5 14.75 +/- 0.94 2.578% * 13.4846% (0.25 0.02 0.02) = 0.855% kept QG1 VAL 82 - QE TYR 5 16.20 +/- 0.52 1.304% * 8.3330% (0.15 0.02 0.02) = 0.267% Distance limit 4.06 A violated in 20 structures by 3.72 A, eliminated. Peak unassigned. Peak 106 (5.02, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 8.5, residual support = 140.3: HA PHE 16 - QD PHE 16 3.73 +/- 0.02 98.860% * 99.9051% (0.75 8.50 140.33) = 99.999% kept HA GLU- 8 - QD PHE 16 8.10 +/- 0.75 1.140% * 0.0949% (0.30 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.65, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.649, support = 5.44, residual support = 128.7: HA PRO 17 - QD PHE 16 4.04 +/- 0.24 47.480% * 56.3668% (0.71 5.91 155.38) = 78.095% kept HA ASP- 15 - QD PHE 16 5.13 +/- 0.17 12.532% * 35.0860% (0.55 4.72 52.40) = 12.831% kept HA MET 18 - QD PHE 16 4.20 +/- 0.49 39.967% * 7.7802% (0.24 2.38 6.87) = 9.074% kept HA ARG+ 47 - QD PHE 16 15.91 +/- 1.03 0.015% * 0.2602% (0.97 0.02 0.02) = 0.000% HA LEU 61 - QD PHE 16 19.61 +/- 1.18 0.004% * 0.2534% (0.95 0.02 0.02) = 0.000% HA SER 67 - QD PHE 16 21.45 +/- 1.03 0.002% * 0.2534% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 108 (4.21, 7.27, 132.58 ppm): 10 chemical-shift based assignments, quality = 0.769, support = 0.02, residual support = 0.02: HA1 GLY 76 - QD PHE 16 15.79 +/- 1.50 30.897% * 10.6507% (0.71 0.02 0.02) = 32.227% kept HA LYS+ 92 - QD PHE 16 18.90 +/- 5.65 17.925% * 14.3770% (0.96 0.02 0.02) = 25.237% kept HB THR 85 - QD PHE 16 17.65 +/- 1.42 13.431% * 10.6507% (0.71 0.02 0.02) = 14.009% kept HA LYS+ 99 - QD PHE 16 22.62 +/- 7.74 8.625% * 14.3770% (0.96 0.02 0.02) = 12.144% kept HA THR 85 - QD PHE 16 18.10 +/- 1.59 10.300% * 6.5759% (0.44 0.02 0.02) = 6.633% kept HA GLU- 101 - QD PHE 16 24.62 +/- 9.80 12.288% * 2.9027% (0.19 0.02 0.02) = 3.493% kept HA THR 2 - QD PHE 16 23.69 +/- 0.65 2.189% * 11.2092% (0.75 0.02 0.02) = 2.403% kept HB THR 2 - QD PHE 16 25.44 +/- 1.07 1.369% * 14.3770% (0.96 0.02 0.02) = 1.928% kept HA GLU- 3 - QD PHE 16 22.48 +/- 0.59 2.924% * 6.5759% (0.44 0.02 0.02) = 1.883% kept HA ALA 116 - QD PHE 16 54.84 +/-14.83 0.053% * 8.3040% (0.55 0.02 0.02) = 0.043% Distance limit 5.43 A violated in 20 structures by 6.44 A, eliminated. Peak unassigned. Peak 110 (3.60, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 7.73, residual support = 155.4: T HD3 PRO 17 - QD PHE 16 4.10 +/- 0.40 99.895% * 99.8018% (0.88 10.00 7.73 155.38) = 100.000% kept HA LYS+ 32 - QD PHE 16 13.54 +/- 0.84 0.096% * 0.1053% (0.93 1.00 0.02 0.02) = 0.000% HA ALA 24 - QD PHE 16 19.79 +/- 0.65 0.009% * 0.0930% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.86, 7.27, 132.58 ppm): 11 chemical-shift based assignments, quality = 0.637, support = 7.64, residual support = 152.9: T HD2 PRO 17 - QD PHE 16 4.63 +/- 0.28 88.433% * 87.4437% (0.63 10.00 7.73 155.38) = 98.396% kept HA VAL 39 - QD PHE 16 7.88 +/- 1.89 10.600% * 11.8831% (0.82 1.00 2.10 0.02) = 1.603% kept HB THR 41 - QD PHE 16 11.64 +/- 1.43 0.526% * 0.1212% (0.88 1.00 0.02 0.02) = 0.001% QB SER 95 - QD PHE 16 17.89 +/- 4.72 0.195% * 0.1212% (0.88 1.00 0.02 0.02) = 0.000% QB SER 103 - QD PHE 16 24.60 +/- 9.37 0.172% * 0.0765% (0.55 1.00 0.02 0.02) = 0.000% HB3 SER 45 - QD PHE 16 17.25 +/- 1.12 0.036% * 0.0606% (0.44 1.00 0.02 0.02) = 0.000% HA LEU 68 - QD PHE 16 19.21 +/- 1.02 0.018% * 0.0606% (0.44 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QD PHE 16 23.34 +/- 0.84 0.006% * 0.0765% (0.55 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - QD PHE 16 22.12 +/- 1.19 0.008% * 0.0507% (0.37 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QD PHE 16 37.51 +/-12.91 0.004% * 0.0874% (0.63 1.00 0.02 0.02) = 0.000% QB SER 113 - QD PHE 16 42.95 +/-12.25 0.001% * 0.0183% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.16, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.55, residual support = 140.3: O T HB2 PHE 16 - QD PHE 16 2.52 +/- 0.11 99.998% * 99.9001% (0.44 10.0 10.00 6.55 140.33) = 100.000% kept HB2 TYR 22 - QD PHE 16 15.72 +/- 0.43 0.002% * 0.0999% (0.44 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 113 (2.94, 7.27, 132.58 ppm): 10 chemical-shift based assignments, quality = 0.334, support = 7.13, residual support = 140.3: O T HB3 PHE 16 - QD PHE 16 2.33 +/- 0.09 99.994% * 98.2349% (0.33 10.0 10.00 7.13 140.33) = 100.000% kept HB2 PHE 51 - QD PHE 16 15.21 +/- 2.49 0.003% * 0.2779% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - QD PHE 16 19.43 +/- 3.77 0.001% * 0.1978% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - QD PHE 16 17.87 +/- 0.71 0.001% * 0.2306% (0.78 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - QD PHE 16 18.76 +/- 1.22 0.000% * 0.2854% (0.97 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - QD PHE 16 21.47 +/- 1.78 0.000% * 0.2854% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - QD PHE 16 36.01 +/-12.60 0.000% * 0.2724% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - QD PHE 16 19.40 +/- 0.71 0.000% * 0.0718% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - QD PHE 16 23.02 +/- 1.25 0.000% * 0.0718% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - QD PHE 16 24.41 +/- 1.13 0.000% * 0.0718% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 114 (2.59, 7.27, 132.58 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 3.11, residual support = 6.87: QG MET 18 - QD PHE 16 3.34 +/- 0.69 99.386% * 96.4438% (0.78 3.11 6.87) = 99.996% kept HB3 HIS 80 - QD PHE 16 11.01 +/- 1.53 0.465% * 0.6712% (0.85 0.02 0.02) = 0.003% HB3 ASP- 93 - QD PHE 16 18.66 +/- 5.42 0.057% * 0.7143% (0.90 0.02 0.02) = 0.000% HB3 ASP- 6 - QD PHE 16 13.67 +/- 0.67 0.047% * 0.3181% (0.40 0.02 0.02) = 0.000% HB3 TYR 5 - QD PHE 16 16.69 +/- 0.74 0.015% * 0.7669% (0.97 0.02 0.02) = 0.000% QE LYS+ 99 - QD PHE 16 21.19 +/- 7.06 0.016% * 0.2904% (0.37 0.02 0.02) = 0.000% HB3 ASP- 75 - QD PHE 16 18.57 +/- 1.02 0.008% * 0.5315% (0.67 0.02 0.02) = 0.000% QB ASN 29 - QD PHE 16 18.39 +/- 0.80 0.006% * 0.2639% (0.33 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 115 (2.48, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 4.36, residual support = 52.4: T QB ASP- 15 - QD PHE 16 2.84 +/- 0.49 99.968% * 99.2584% (0.88 10.00 4.36 52.40) = 100.000% kept T HB3 ASP- 90 - QD PHE 16 18.38 +/- 5.22 0.027% * 0.5823% (0.52 10.00 0.02 0.02) = 0.000% HB3 ASP- 54 - QD PHE 16 21.95 +/- 3.70 0.002% * 0.0760% (0.67 1.00 0.02 0.02) = 0.000% HB3 ASP- 30 - QD PHE 16 19.66 +/- 1.05 0.002% * 0.0378% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 63 - QD PHE 16 23.16 +/- 1.46 0.001% * 0.0455% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.03, 7.27, 132.58 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 1.63, residual support = 6.87: QB MET 18 - QD PHE 16 4.49 +/- 0.29 88.589% * 88.3182% (0.96 1.00 1.63 6.87) = 99.948% kept HB ILE 9 - QD PHE 16 6.94 +/- 1.36 10.066% * 0.2192% (0.19 1.00 0.02 0.02) = 0.028% T HG3 MET 46 - QD PHE 16 13.02 +/- 0.83 0.180% * 4.1573% (0.37 10.00 0.02 0.02) = 0.010% QG MET 96 - QD PHE 16 18.62 +/- 6.50 0.408% * 1.0857% (0.96 1.00 0.02 0.02) = 0.006% HB ILE 79 - QD PHE 16 12.03 +/- 1.09 0.345% * 0.9934% (0.88 1.00 0.02 0.02) = 0.004% QB LYS+ 99 - QD PHE 16 20.26 +/- 6.95 0.130% * 0.9934% (0.88 1.00 0.02 0.02) = 0.002% HG3 GLN 49 - QD PHE 16 14.84 +/- 1.50 0.107% * 0.9608% (0.85 1.00 0.02 0.02) = 0.001% HB VAL 97 - QD PHE 16 21.25 +/- 6.72 0.052% * 1.1052% (0.98 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - QD PHE 16 14.73 +/- 0.91 0.074% * 0.3419% (0.30 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QD PHE 16 19.22 +/- 2.71 0.026% * 0.6271% (0.55 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD PHE 16 20.52 +/- 3.29 0.024% * 0.1499% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 114 - QD PHE 16 50.08 +/-13.91 0.000% * 1.0478% (0.93 1.00 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.91, 7.27, 132.58 ppm): 7 chemical-shift based assignments, quality = 0.632, support = 0.157, residual support = 0.0199: QG2 VAL 38 - QD PHE 16 6.18 +/- 1.14 49.025% * 55.3723% (0.59 0.18 0.02) = 85.451% kept QG1 VAL 39 - QD PHE 16 7.00 +/- 1.56 26.999% * 9.3680% (0.90 0.02 0.02) = 7.962% kept QG2 THR 10 - QD PHE 16 7.56 +/- 1.44 21.661% * 8.8415% (0.85 0.02 0.02) = 6.029% kept QG1 VAL 97 - QD PHE 16 17.85 +/- 5.79 0.973% * 9.3680% (0.90 0.02 0.02) = 0.287% QG1 VAL 73 - QD PHE 16 14.32 +/- 0.99 0.524% * 9.3680% (0.90 0.02 0.02) = 0.154% QD1 LEU 37 - QD PHE 16 12.14 +/- 1.54 0.815% * 4.5498% (0.44 0.02 0.02) = 0.117% QG1 VAL 114 - QD PHE 16 41.64 +/-11.89 0.003% * 3.1322% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.28 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 118 (1.15, 7.27, 132.58 ppm): 9 chemical-shift based assignments, quality = 0.477, support = 3.48, residual support = 21.3: QG2 THR 14 - QD PHE 16 3.54 +/- 0.53 97.060% * 95.2448% (0.48 3.48 21.31) = 99.972% kept QG2 THR 10 - QD PHE 16 7.56 +/- 1.44 2.479% * 0.9299% (0.81 0.02 0.02) = 0.025% HG3 ARG+ 78 - QD PHE 16 10.94 +/- 1.59 0.269% * 0.6817% (0.59 0.02 0.02) = 0.002% HB3 LYS+ 20 - QD PHE 16 10.89 +/- 0.28 0.165% * 0.3469% (0.30 0.02 0.02) = 0.001% HB3 LEU 68 - QD PHE 16 18.66 +/- 0.88 0.007% * 0.6817% (0.59 0.02 0.02) = 0.000% HB3 LEU 57 - QD PHE 16 18.49 +/- 2.51 0.012% * 0.3834% (0.33 0.02 0.02) = 0.000% QG2 THR 2 - QD PHE 16 19.84 +/- 1.04 0.005% * 0.5039% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD PHE 16 21.40 +/- 1.11 0.003% * 0.6363% (0.55 0.02 0.02) = 0.000% QG2 THR 111 - QD PHE 16 36.13 +/-11.43 0.001% * 0.5913% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 119 (3.88, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.58, support = 0.178, residual support = 0.0199: T HA VAL 38 - QE PHE 16 8.20 +/- 1.86 30.126% * 64.6315% (0.49 10.00 0.23 0.02) = 74.387% kept T HA VAL 39 - QE PHE 16 7.14 +/- 1.95 61.309% * 9.9193% (0.87 10.00 0.02 0.02) = 23.234% kept T HB THR 41 - QE PHE 16 10.89 +/- 1.68 5.964% * 9.1567% (0.80 10.00 0.02 0.02) = 2.086% kept T HB3 SER 45 - QE PHE 16 17.30 +/- 1.54 0.516% * 11.3341% (0.99 10.00 0.02 0.02) = 0.223% QB SER 95 - QE PHE 16 18.32 +/- 4.66 0.618% * 0.9157% (0.80 1.00 0.02 0.02) = 0.022% HA LYS+ 33 - QE PHE 16 15.28 +/- 1.17 0.873% * 0.6474% (0.57 1.00 0.02 0.02) = 0.022% HA LEU 68 - QE PHE 16 20.02 +/- 0.87 0.326% * 1.1334% (0.99 1.00 0.02 0.02) = 0.014% HA1 GLY 108 - QE PHE 16 36.99 +/-12.82 0.171% * 1.1209% (0.98 1.00 0.02 0.02) = 0.007% HB3 SER 67 - QE PHE 16 23.85 +/- 0.75 0.097% * 1.1410% (1.00 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 9 structures by 1.25 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 120 (2.58, 7.35, 131.43 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 6.87: QG MET 18 - QE PHE 16 3.08 +/- 0.64 99.822% * 93.2675% (1.00 0.75 6.87) = 99.997% kept HB3 ASP- 93 - QE PHE 16 19.16 +/- 5.46 0.093% * 1.5119% (0.61 0.02 0.02) = 0.002% HB3 HIS 80 - QE PHE 16 12.65 +/- 1.41 0.056% * 1.3114% (0.53 0.02 0.02) = 0.001% HB3 TYR 5 - QE PHE 16 17.56 +/- 0.62 0.005% * 1.9050% (0.76 0.02 0.02) = 0.000% HB3 ASP- 6 - QE PHE 16 14.66 +/- 0.76 0.014% * 0.3846% (0.15 0.02 0.02) = 0.000% HB3 ASP- 44 - QE PHE 16 17.71 +/- 1.49 0.007% * 0.7694% (0.31 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 16 19.52 +/- 0.98 0.003% * 0.8503% (0.34 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 121 (5.27, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 7.08, residual support = 178.3: T HA TYR 22 - QD TYR 22 2.71 +/- 0.22 100.000% *100.0000% (0.28 10.00 7.08 178.29) = 100.000% kept Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 122 (4.06, 6.93, 132.64 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 6.34, residual support = 110.3: T HD2 PRO 23 - QD TYR 22 3.31 +/- 0.37 99.635% * 99.0508% (0.34 10.00 6.34 110.27) = 99.999% kept HA1 GLY 25 - QD TYR 22 8.90 +/- 0.35 0.327% * 0.1644% (0.57 1.00 0.02 0.02) = 0.001% HA1 GLY 40 - QD TYR 22 13.66 +/- 0.73 0.026% * 0.2425% (0.84 1.00 0.02 0.02) = 0.000% HB2 SER 45 - QD TYR 22 15.36 +/- 0.57 0.012% * 0.2519% (0.87 1.00 0.02 0.02) = 0.000% HB THR 106 - QD TYR 22 33.26 +/- 7.38 0.000% * 0.2904% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 123 (3.95, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 0.0198, residual support = 0.0198: HA LEU 28 - QD TYR 22 7.52 +/- 0.57 82.626% * 28.8647% (0.90 0.02 0.02) = 82.642% kept HA GLU- 36 - QD TYR 22 10.13 +/- 0.54 16.092% * 29.7107% (0.92 0.02 0.02) = 16.567% kept QA GLY 87 - QD TYR 22 18.20 +/- 1.28 0.450% * 30.4459% (0.95 0.02 0.02) = 0.475% QA GLY 86 - QD TYR 22 16.76 +/- 1.63 0.832% * 10.9786% (0.34 0.02 0.02) = 0.316% Distance limit 4.49 A violated in 20 structures by 2.78 A, eliminated. Peak unassigned. Peak 124 (3.19, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 178.3: O T HB2 TYR 22 - QD TYR 22 2.54 +/- 0.08 100.000% * 99.9781% (0.80 10.0 10.00 6.31 178.29) = 100.000% kept QB TRP 117 - QD TYR 22 51.67 +/- 9.43 0.000% * 0.0219% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 125 (5.27, 6.50, 117.69 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 5.94, residual support = 178.3: HA TYR 22 - QE TYR 22 4.54 +/- 0.06 100.000% *100.0000% (0.28 5.94 178.29) = 100.000% kept Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.81, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.846, support = 0.02, residual support = 0.02: HA GLN 49 - QE TYR 22 12.49 +/- 0.65 64.647% * 73.4973% (0.95 0.02 0.02) = 83.528% kept HA ASN 12 - QE TYR 22 13.95 +/- 1.36 35.353% * 26.5027% (0.34 0.02 0.02) = 16.472% kept Distance limit 5.42 A violated in 20 structures by 6.16 A, eliminated. Peak unassigned. Peak 127 (4.52, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.874, support = 4.3, residual support = 47.0: HA LYS+ 20 - QE TYR 22 4.97 +/- 0.25 86.967% * 51.3214% (0.87 4.35 43.42) = 94.639% kept HA PRO 23 - QE TYR 22 7.96 +/- 0.10 5.330% * 47.3034% (1.00 3.48 110.27) = 5.346% kept HB THR 10 - QE TYR 22 8.32 +/- 0.98 5.485% * 0.0477% (0.18 0.02 0.02) = 0.006% HB THR 11 - QE TYR 22 11.22 +/- 1.19 0.905% * 0.1870% (0.69 0.02 0.02) = 0.004% HA THR 41 - QE TYR 22 12.65 +/- 1.66 0.608% * 0.2698% (0.99 0.02 0.02) = 0.003% HA SER 45 - QE TYR 22 13.38 +/- 0.92 0.260% * 0.2274% (0.84 0.02 0.02) = 0.001% HA THR 14 - QE TYR 22 13.47 +/- 0.70 0.240% * 0.0679% (0.25 0.02 0.02) = 0.000% HA ASP- 93 - QE TYR 22 17.98 +/- 3.26 0.074% * 0.1432% (0.53 0.02 0.02) = 0.000% HA PHE 91 - QE TYR 22 19.49 +/- 2.23 0.036% * 0.2180% (0.80 0.02 0.02) = 0.000% HA MET 96 - QE TYR 22 18.98 +/- 3.80 0.056% * 0.1119% (0.41 0.02 0.02) = 0.000% HA TYR 100 - QE TYR 22 21.31 +/- 4.71 0.039% * 0.1022% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.10, 6.50, 117.69 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 5.88, residual support = 62.2: HA LYS+ 34 - QE TYR 22 4.53 +/- 0.36 99.198% * 97.8051% (0.45 5.88 62.22) = 99.997% kept HA1 GLY 25 - QE TYR 22 10.76 +/- 0.39 0.668% * 0.3907% (0.53 0.02 0.02) = 0.003% HB2 SER 45 - QE TYR 22 13.83 +/- 0.65 0.131% * 0.1852% (0.25 0.02 0.02) = 0.000% HA THR 106 - QE TYR 22 31.86 +/- 6.95 0.003% * 0.7360% (0.99 0.02 0.02) = 0.000% HA LYS+ 120 - QE TYR 22 63.37 +/-11.53 0.000% * 0.7360% (0.99 0.02 0.02) = 0.000% HA LYS+ 119 - QE TYR 22 61.18 +/-11.31 0.000% * 0.1470% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 129 (3.19, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.2, residual support = 178.3: HB2 TYR 22 - QE TYR 22 4.53 +/- 0.02 100.000% * 99.9160% (0.80 5.20 178.29) = 100.000% kept QB TRP 117 - QE TYR 22 50.81 +/- 9.32 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 130 (2.27, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 178.3: O T HB3 TYR 22 - QD TYR 22 2.34 +/- 0.04 99.960% * 99.7106% (0.80 10.0 10.00 6.31 178.29) = 100.000% kept HG2 GLU- 19 - QD TYR 22 8.83 +/- 0.28 0.035% * 0.1234% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - QD TYR 22 12.56 +/- 0.88 0.004% * 0.0755% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - QD TYR 22 16.98 +/- 1.16 0.001% * 0.0904% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 131 (2.02, 6.93, 132.64 ppm): 14 chemical-shift based assignments, quality = 0.752, support = 1.19, residual support = 48.5: HB3 LYS+ 34 - QD TYR 22 4.29 +/- 0.39 39.707% * 39.0228% (0.84 1.36 62.22) = 77.440% kept HB3 MET 26 - QD TYR 22 4.21 +/- 0.64 46.039% * 6.0407% (0.31 0.57 0.02) = 13.899% kept HB ILE 79 - QD TYR 22 5.88 +/- 0.61 6.637% * 10.8514% (0.90 0.35 0.02) = 3.599% kept HB ILE 9 - QD TYR 22 6.73 +/- 0.80 4.002% * 17.6928% (0.69 0.75 7.90) = 3.539% kept HB2 GLU- 19 - QD TYR 22 7.54 +/- 0.44 1.332% * 21.9798% (0.41 1.56 0.02) = 1.463% kept QB MET 18 - QD TYR 22 7.01 +/- 0.25 1.980% * 0.5249% (0.76 0.02 0.02) = 0.052% HG3 MET 46 - QD TYR 22 11.18 +/- 1.54 0.161% * 0.6160% (0.90 0.02 0.02) = 0.005% HG3 GLU- 60 - QD TYR 22 13.46 +/- 1.22 0.048% * 0.6808% (0.99 0.02 0.02) = 0.002% QB LYS+ 99 - QD TYR 22 18.37 +/- 4.31 0.026% * 0.6160% (0.90 0.02 0.02) = 0.001% HG3 GLN 49 - QD TYR 22 13.40 +/- 0.86 0.042% * 0.2343% (0.34 0.02 0.02) = 0.000% HB VAL 97 - QD TYR 22 19.63 +/- 4.23 0.011% * 0.4166% (0.61 0.02 0.02) = 0.000% QG MET 96 - QD TYR 22 17.68 +/- 3.41 0.012% * 0.3614% (0.53 0.02 0.02) = 0.000% QG MET 102 - QD TYR 22 22.46 +/- 4.95 0.004% * 0.3889% (0.57 0.02 0.02) = 0.000% HB VAL 114 - QD TYR 22 50.44 +/- 9.54 0.000% * 0.5737% (0.84 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 132 (1.84, 6.93, 132.64 ppm): 11 chemical-shift based assignments, quality = 0.448, support = 1.19, residual support = 11.1: HG LEU 35 - QD TYR 22 5.08 +/- 0.73 69.032% * 24.9954% (0.41 1.00 1.22 12.33) = 73.651% kept HB2 LEU 35 - QD TYR 22 6.81 +/- 0.62 12.123% * 32.0828% (0.41 1.00 1.56 12.33) = 16.602% kept QB LYS+ 32 - QD TYR 22 7.43 +/- 0.54 9.055% * 13.9928% (0.84 1.00 0.34 0.02) = 5.409% kept HG2 LYS+ 32 - QD TYR 22 8.07 +/- 0.55 5.247% * 16.9561% (0.84 1.00 0.41 0.02) = 3.797% kept T HB2 LEU 50 - QD TYR 22 10.71 +/- 0.91 1.243% * 9.2215% (0.92 10.00 0.02 0.02) = 0.489% HG3 PRO 17 - QD TYR 22 12.23 +/- 1.18 0.495% * 0.7999% (0.80 1.00 0.02 0.02) = 0.017% HB2 LYS+ 69 - QD TYR 22 10.73 +/- 0.57 0.974% * 0.1977% (0.20 1.00 0.02 0.02) = 0.008% HB3 MET 46 - QD TYR 22 11.11 +/- 0.67 0.740% * 0.2491% (0.25 1.00 0.02 0.02) = 0.008% HB VAL 82 - QD TYR 22 14.18 +/- 0.99 0.199% * 0.8344% (0.84 1.00 0.02 0.02) = 0.007% HB2 LYS+ 58 - QD TYR 22 13.25 +/- 1.30 0.302% * 0.4479% (0.45 1.00 0.02 0.02) = 0.006% QB GLU- 60 - QD TYR 22 11.65 +/- 1.00 0.589% * 0.2224% (0.22 1.00 0.02 0.02) = 0.006% Distance limit 4.38 A violated in 5 structures by 0.50 A, kept. Peak 133 (1.67, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.32, support = 3.8, residual support = 51.6: T HB2 LEU 7 - QD TYR 22 3.87 +/- 0.54 82.038% * 75.6720% (0.31 10.00 3.79 51.58) = 93.514% kept HG LEU 7 - QD TYR 22 5.09 +/- 0.77 17.925% * 24.0208% (0.49 1.00 4.03 51.58) = 6.486% kept QD LYS+ 99 - QD TYR 22 18.67 +/- 4.87 0.037% * 0.1684% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 118 - QD TYR 22 53.54 +/- 9.72 0.000% * 0.1388% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.04 A, kept. Peak 134 (1.35, 6.93, 132.64 ppm): 12 chemical-shift based assignments, quality = 0.97, support = 2.98, residual support = 43.8: HB2 LYS+ 20 - QD TYR 22 3.26 +/- 0.58 85.112% * 51.7932% (1.00 3.00 43.42) = 93.746% kept HB3 LEU 7 - QD TYR 22 5.52 +/- 0.53 6.189% * 33.9896% (0.65 3.04 51.58) = 4.473% kept HG2 LYS+ 20 - QD TYR 22 5.08 +/- 0.34 6.823% * 12.2072% (0.34 2.07 43.42) = 1.771% kept HB3 LEU 35 - QD TYR 22 6.88 +/- 0.57 1.272% * 0.2645% (0.76 0.02 12.33) = 0.007% HB3 LEU 28 - QD TYR 22 9.51 +/- 0.61 0.187% * 0.3453% (1.00 0.02 0.02) = 0.001% QG2 THR 10 - QD TYR 22 9.27 +/- 0.52 0.182% * 0.1001% (0.29 0.02 0.02) = 0.000% HG LEU 28 - QD TYR 22 9.64 +/- 0.85 0.174% * 0.0770% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD TYR 22 13.12 +/- 1.09 0.028% * 0.2159% (0.62 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD TYR 22 14.35 +/- 0.65 0.015% * 0.3002% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD TYR 22 13.94 +/- 0.76 0.017% * 0.1423% (0.41 0.02 0.02) = 0.000% QG LYS+ 109 - QD TYR 22 34.41 +/- 8.27 0.001% * 0.3002% (0.87 0.02 0.02) = 0.000% QG LYS+ 120 - QD TYR 22 58.91 +/-10.50 0.000% * 0.2645% (0.76 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.13, 6.93, 132.64 ppm): 8 chemical-shift based assignments, quality = 0.854, support = 3.93, residual support = 43.3: HB3 LYS+ 20 - QD TYR 22 3.46 +/- 0.59 88.679% * 74.0911% (0.87 3.97 43.42) = 97.918% kept HG3 LYS+ 20 - QD TYR 22 5.48 +/- 0.41 7.179% * 16.5629% (0.28 2.77 43.42) = 1.772% kept HB3 LEU 68 - QD TYR 22 6.70 +/- 0.48 2.673% * 7.6216% (1.00 0.35 5.84) = 0.304% HG3 ARG+ 78 - QD TYR 22 9.58 +/- 0.81 0.360% * 0.4305% (1.00 0.02 0.02) = 0.002% QG2 THR 10 - QD TYR 22 9.27 +/- 0.52 0.322% * 0.3712% (0.86 0.02 0.02) = 0.002% QG2 THR 2 - QD TYR 22 9.85 +/- 1.18 0.236% * 0.4155% (0.97 0.02 0.02) = 0.001% QG2 THR 14 - QD TYR 22 10.90 +/- 0.78 0.126% * 0.4220% (0.98 0.02 0.02) = 0.001% QG2 THR 11 - QD TYR 22 8.99 +/- 0.72 0.425% * 0.0852% (0.20 0.02 0.02) = 0.001% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.87, 6.93, 132.64 ppm): 11 chemical-shift based assignments, quality = 0.832, support = 5.91, residual support = 39.7: T QD1 LEU 7 - QD TYR 22 3.30 +/- 0.69 40.345% * 60.5362% (0.99 10.00 7.29 51.58) = 73.540% kept T QD1 LEU 68 - QD TYR 22 3.59 +/- 0.41 17.708% * 29.7292% (0.49 10.00 2.67 5.84) = 15.852% kept T QD1 ILE 9 - QD TYR 22 3.33 +/- 0.62 37.125% * 9.4878% (0.25 10.00 1.25 7.90) = 10.606% kept QG2 ILE 9 - QD TYR 22 5.76 +/- 1.13 3.780% * 0.0107% (0.18 1.00 0.02 7.90) = 0.001% QG2 VAL 38 - QD TYR 22 6.72 +/- 0.81 0.672% * 0.0297% (0.49 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - QD TYR 22 8.06 +/- 1.10 0.198% * 0.0346% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QD TYR 22 8.94 +/- 0.72 0.072% * 0.0530% (0.87 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 22 9.27 +/- 0.52 0.057% * 0.0484% (0.79 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD TYR 22 10.20 +/- 0.61 0.037% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 22 14.18 +/- 0.74 0.005% * 0.0121% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 22 41.85 +/- 8.17 0.000% * 0.0489% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 137 (0.36, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.27, residual support = 4.37: T QD2 LEU 31 - QD TYR 22 2.87 +/- 0.54 99.954% * 95.1870% (0.25 10.00 1.27 4.37) = 99.998% kept T HB3 ARG+ 74 - QD TYR 22 11.25 +/- 0.49 0.046% * 4.8130% (0.80 10.00 0.02 0.02) = 0.002% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 138 (2.27, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.93, residual support = 177.2: HB3 TYR 22 - QE TYR 22 4.47 +/- 0.01 97.862% * 74.5783% (0.97 4.95 178.29) = 99.367% kept HG2 GLU- 19 - QE TYR 22 8.73 +/- 0.45 1.866% * 24.8723% (0.97 1.65 0.02) = 0.632% kept HB2 GLN 49 - QE TYR 22 12.70 +/- 1.07 0.217% * 0.2610% (0.84 0.02 0.02) = 0.001% HB VAL 84 - QE TYR 22 15.97 +/- 1.21 0.055% * 0.2885% (0.92 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.02, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.832, support = 7.89, residual support = 62.0: T HB3 LYS+ 34 - QE TYR 22 2.28 +/- 0.57 93.972% * 90.2682% (0.84 10.00 7.91 62.22) = 99.626% kept HB ILE 9 - QE TYR 22 5.25 +/- 0.75 3.793% * 8.3511% (0.69 1.00 2.25 7.90) = 0.372% QB MET 18 - QE TYR 22 5.70 +/- 0.31 0.699% * 0.0826% (0.76 1.00 0.02 0.02) = 0.001% HB3 MET 26 - QE TYR 22 5.64 +/- 0.63 1.093% * 0.0334% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 79 - QE TYR 22 6.68 +/- 0.72 0.301% * 0.0969% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - QE TYR 22 8.08 +/- 0.48 0.099% * 0.0444% (0.41 1.00 0.02 0.02) = 0.000% HG3 MET 46 - QE TYR 22 9.97 +/- 1.49 0.032% * 0.0969% (0.90 1.00 0.02 0.02) = 0.000% T QG MET 96 - QE TYR 22 16.87 +/- 3.19 0.001% * 0.5686% (0.53 10.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QE TYR 22 13.78 +/- 1.27 0.004% * 0.1071% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QE TYR 22 17.66 +/- 4.00 0.002% * 0.0969% (0.90 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QE TYR 22 13.47 +/- 1.01 0.004% * 0.0369% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 97 - QE TYR 22 18.83 +/- 4.01 0.001% * 0.0655% (0.61 1.00 0.02 0.02) = 0.000% QG MET 102 - QE TYR 22 21.68 +/- 4.65 0.001% * 0.0612% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 114 - QE TYR 22 49.56 +/- 9.31 0.000% * 0.0903% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.80, 6.50, 117.69 ppm): 7 chemical-shift based assignments, quality = 0.372, support = 4.58, residual support = 15.4: HG LEU 35 - QE TYR 22 3.57 +/- 0.64 77.623% * 33.8466% (0.38 4.57 12.33) = 78.577% kept HB2 LEU 35 - QE TYR 22 5.07 +/- 0.47 10.907% * 35.1430% (0.38 4.74 12.33) = 11.464% kept HD2 LYS+ 20 - QE TYR 22 5.23 +/- 0.57 10.985% * 30.3051% (0.34 4.50 43.42) = 9.956% kept HB3 MET 46 - QE TYR 22 9.76 +/- 0.76 0.246% * 0.2236% (0.57 0.02 0.02) = 0.002% QB GLU- 3 - QE TYR 22 11.06 +/- 0.31 0.110% * 0.2554% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 66 - QE TYR 22 12.91 +/- 1.36 0.049% * 0.1482% (0.38 0.02 0.02) = 0.000% HB2 LEU 61 - QE TYR 22 12.52 +/- 1.52 0.080% * 0.0781% (0.20 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.63, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.989, support = 5.87, residual support = 62.2: HG2 LYS+ 34 - QE TYR 22 2.72 +/- 0.67 86.682% * 50.0749% (0.99 5.88 62.22) = 90.579% kept HD3 LYS+ 34 - QE TYR 22 4.23 +/- 0.23 9.252% * 48.7572% (0.97 5.88 62.22) = 9.414% kept HB2 LEU 7 - QE TYR 22 5.38 +/- 0.66 3.161% * 0.0837% (0.49 0.02 51.58) = 0.006% HG LEU 7 - QE TYR 22 7.07 +/- 0.73 0.555% * 0.0531% (0.31 0.02 51.58) = 0.001% HD3 LYS+ 33 - QE TYR 22 9.09 +/- 0.83 0.109% * 0.1492% (0.87 0.02 0.02) = 0.000% HB VAL 73 - QE TYR 22 9.43 +/- 0.72 0.081% * 0.1437% (0.84 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 22 8.69 +/- 0.86 0.139% * 0.0265% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 47 - QE TYR 22 13.68 +/- 0.97 0.008% * 0.1686% (0.98 0.02 0.02) = 0.000% QD LYS+ 92 - QE TYR 22 18.16 +/- 2.63 0.002% * 0.1542% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 22 14.33 +/- 1.06 0.007% * 0.0353% (0.21 0.02 0.02) = 0.000% QD LYS+ 99 - QE TYR 22 17.96 +/- 4.64 0.004% * 0.0301% (0.18 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 22 55.92 +/-10.30 0.000% * 0.1314% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - QE TYR 22 58.92 +/-10.57 0.000% * 0.1492% (0.87 0.02 0.02) = 0.000% QB LYS+ 118 - QE TYR 22 52.70 +/- 9.63 0.000% * 0.0429% (0.25 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 142 (1.36, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.683, support = 4.89, residual support = 43.1: HB2 LYS+ 20 - QE TYR 22 2.46 +/- 0.53 96.622% * 69.2058% (0.69 4.90 43.42) = 99.089% kept HB3 LEU 35 - QE TYR 22 5.23 +/- 0.51 2.454% * 24.6860% (0.31 3.89 12.33) = 0.898% kept QG2 THR 10 - QE TYR 22 8.18 +/- 0.46 0.144% * 3.8630% (0.26 0.71 0.02) = 0.008% HB3 LEU 7 - QE TYR 22 6.91 +/- 0.64 0.658% * 0.4079% (0.99 0.02 51.58) = 0.004% HG LEU 28 - QE TYR 22 10.05 +/- 0.93 0.060% * 0.2663% (0.65 0.02 0.02) = 0.000% HB3 LEU 28 - QE TYR 22 10.14 +/- 0.72 0.049% * 0.2827% (0.69 0.02 0.02) = 0.000% HG3 ARG+ 47 - QE TYR 22 13.97 +/- 0.81 0.006% * 0.3972% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 22 14.33 +/- 1.06 0.005% * 0.2854% (0.69 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 22 33.69 +/- 7.87 0.000% * 0.3972% (0.97 0.02 0.02) = 0.000% QG LYS+ 120 - QE TYR 22 58.02 +/-10.51 0.000% * 0.1270% (0.31 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 22 55.44 +/-10.70 0.000% * 0.0815% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.14, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.643, support = 5.91, residual support = 43.2: T HB3 LYS+ 20 - QE TYR 22 2.81 +/- 0.49 90.903% * 65.7938% (0.65 10.00 5.95 43.42) = 99.434% kept HG3 LYS+ 20 - QE TYR 22 4.37 +/- 0.42 8.455% * 3.0970% (0.14 1.00 4.50 43.42) = 0.435% T QG2 THR 10 - QE TYR 22 8.18 +/- 0.46 0.254% * 30.7071% (0.85 10.00 0.71 0.02) = 0.130% HB3 LEU 68 - QE TYR 22 8.66 +/- 0.54 0.172% * 0.0939% (0.92 1.00 0.02 5.84) = 0.000% QG2 THR 14 - QE TYR 22 9.56 +/- 0.89 0.097% * 0.0850% (0.84 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QE TYR 22 10.32 +/- 1.03 0.083% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QE TYR 22 11.53 +/- 1.22 0.027% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE TYR 22 14.14 +/- 0.93 0.009% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QE TYR 22 35.24 +/- 8.02 0.000% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 144 (0.89, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.667, support = 4.18, residual support = 45.8: QD1 LEU 7 - QE TYR 22 5.08 +/- 0.67 35.668% * 33.5673% (0.65 1.00 4.62 51.58) = 88.776% kept T QG2 THR 10 - QE TYR 22 8.18 +/- 0.46 2.161% * 65.7374% (0.82 10.00 0.71 0.02) = 10.535% kept QG2 VAL 38 - QE TYR 22 4.96 +/- 0.83 40.276% * 0.2074% (0.92 1.00 0.02 0.02) = 0.619% kept QD2 LEU 37 - QE TYR 22 6.29 +/- 1.12 12.473% * 0.0393% (0.18 1.00 0.02 0.02) = 0.036% QG1 VAL 39 - QE TYR 22 6.74 +/- 0.44 5.883% * 0.0445% (0.20 1.00 0.02 0.02) = 0.019% QG1 VAL 73 - QE TYR 22 7.90 +/- 0.72 2.889% * 0.0445% (0.20 1.00 0.02 0.02) = 0.010% QD1 LEU 50 - QE TYR 22 10.16 +/- 0.73 0.579% * 0.0924% (0.41 1.00 0.02 0.02) = 0.004% QG1 VAL 97 - QE TYR 22 15.98 +/- 3.66 0.071% * 0.0445% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 22 41.12 +/- 7.95 0.000% * 0.2227% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 5 structures by 0.49 A, kept. Peak 145 (0.76, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 3.53, residual support = 12.3: T QD2 LEU 35 - QE TYR 22 2.20 +/- 0.59 99.455% * 64.2377% (0.31 10.00 3.53 12.33) = 99.925% kept T QG2 THR 10 - QE TYR 22 8.18 +/- 0.46 0.134% * 35.5036% (0.48 10.00 0.71 0.02) = 0.074% QG2 ILE 48 - QE TYR 22 7.71 +/- 0.63 0.339% * 0.0781% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 61 - QE TYR 22 10.67 +/- 1.80 0.073% * 0.1805% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 146 (0.36, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 0.914, residual support = 4.37: T QD2 LEU 31 - QE TYR 22 3.05 +/- 0.48 99.981% * 99.3026% (0.25 10.00 0.91 4.37) = 100.000% kept HB3 ARG+ 74 - QE TYR 22 13.30 +/- 0.55 0.019% * 0.6974% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 147 (0.15, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 7.79, residual support = 153.5: T QD2 LEU 57 - QE PHE 51 3.14 +/- 0.55 100.000% *100.0000% (0.34 10.00 7.79 153.48) = 100.000% kept Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 148 (0.15, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.403, support = 9.77, residual support = 153.5: QD2 LEU 57 - QD PHE 51 3.73 +/- 0.73 100.000% *100.0000% (0.40 9.77 153.48) = 100.000% kept Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 149 (5.16, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.232, support = 3.96, residual support = 160.3: HA PHE 51 - QE PHE 51 4.64 +/- 0.17 98.927% * 98.5067% (0.23 3.96 160.38) = 99.984% kept HA LEU 7 - QE PHE 51 10.48 +/- 1.14 1.073% * 1.4933% (0.70 0.02 0.02) = 0.016% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 150 (5.17, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.555, support = 0.02, residual support = 0.02: HA LEU 7 - QD PHE 51 9.11 +/- 0.97 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 5.01 A violated in 20 structures by 4.10 A, eliminated. Peak unassigned. Peak 151 (4.38, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.349, support = 3.19, residual support = 37.5: HA GLN 56 - QD PHE 51 3.33 +/- 0.69 94.027% * 14.3652% (0.17 3.18 25.39) = 78.024% kept HA LYS+ 58 - QD PHE 51 6.10 +/- 0.37 4.551% * 83.5644% (0.98 3.25 80.67) = 21.968% kept HA1 GLY 59 - QD PHE 51 7.89 +/- 0.72 1.362% * 0.0796% (0.15 0.02 3.96) = 0.006% HA ASP- 70 - QD PHE 51 15.07 +/- 0.67 0.020% * 0.3338% (0.63 0.02 0.02) = 0.000% HA VAL 4 - QD PHE 51 16.44 +/- 0.75 0.009% * 0.4477% (0.85 0.02 0.02) = 0.000% HB2 SER 67 - QD PHE 51 16.74 +/- 0.89 0.009% * 0.2314% (0.44 0.02 0.02) = 0.000% HA ASP- 30 - QD PHE 51 18.14 +/- 0.78 0.005% * 0.3747% (0.71 0.02 0.02) = 0.000% HA ALA 65 - QD PHE 51 17.36 +/- 1.86 0.014% * 0.1149% (0.22 0.02 0.02) = 0.000% HA ARG+ 110 - QD PHE 51 44.30 +/-12.55 0.002% * 0.4882% (0.93 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.32, 7.00, 131.27 ppm): 4 chemical-shift based assignments, quality = 0.406, support = 2.85, residual support = 23.7: T HB2 HIS 80 - QE PHE 51 3.36 +/- 0.96 98.902% * 93.6053% (0.41 10.00 2.85 23.68) = 99.933% kept QB TYR 77 - QE PHE 51 8.14 +/- 0.53 1.012% * 6.0807% (0.82 1.00 0.65 17.75) = 0.066% HA ARG+ 74 - QE PHE 51 13.94 +/- 0.56 0.052% * 0.1321% (0.57 1.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - QE PHE 51 15.33 +/- 0.91 0.035% * 0.1819% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 1 structures by 0.09 A, kept. Peak 153 (2.97, 7.00, 131.27 ppm): 10 chemical-shift based assignments, quality = 0.257, support = 3.82, residual support = 159.9: T HB2 PHE 51 - QE PHE 51 4.47 +/- 0.04 86.309% * 88.6340% (0.26 10.00 3.83 160.38) = 99.679% kept HB2 ASP- 52 - QE PHE 51 8.24 +/- 0.22 2.230% * 10.3283% (0.28 1.00 2.11 42.94) = 0.300% HB2 ASP- 55 - QE PHE 51 7.37 +/- 1.06 6.726% * 0.1858% (0.54 1.00 0.02 8.96) = 0.016% HD3 ARG+ 47 - QE PHE 51 8.54 +/- 1.54 3.158% * 0.0568% (0.17 1.00 0.02 0.02) = 0.002% HB3 PHE 91 - QE PHE 51 15.22 +/- 3.96 0.287% * 0.2717% (0.79 1.00 0.02 0.02) = 0.001% HE3 LYS+ 58 - QE PHE 51 9.41 +/- 0.72 1.133% * 0.0443% (0.13 1.00 0.02 80.67) = 0.001% HE2 LYS+ 32 - QE PHE 51 14.05 +/- 1.09 0.100% * 0.1858% (0.54 1.00 0.02 0.02) = 0.000% HG2 MET 26 - QE PHE 51 17.01 +/- 1.08 0.031% * 0.1511% (0.44 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - QE PHE 51 17.97 +/- 1.21 0.022% * 0.0443% (0.13 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - QE PHE 51 38.76 +/-10.43 0.003% * 0.0980% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.74, 7.00, 131.27 ppm): 3 chemical-shift based assignments, quality = 0.208, support = 3.96, residual support = 160.4: HB3 PHE 51 - QE PHE 51 4.47 +/- 0.04 99.844% * 97.2378% (0.21 3.96 160.38) = 99.997% kept HB2 TYR 5 - QE PHE 51 13.66 +/- 0.88 0.134% * 1.9524% (0.83 0.02 0.02) = 0.003% HG2 GLU- 36 - QE PHE 51 18.40 +/- 1.08 0.022% * 0.8098% (0.34 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 155 (2.60, 7.00, 131.27 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 2.69, residual support = 23.7: T HB3 HIS 80 - QE PHE 51 3.80 +/- 1.24 99.517% * 99.3703% (0.75 10.00 2.69 23.68) = 100.000% kept HB3 ASP- 6 - QE PHE 51 14.04 +/- 0.95 0.083% * 0.1048% (0.79 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - QE PHE 51 13.63 +/- 0.86 0.101% * 0.0761% (0.57 1.00 0.02 0.02) = 0.000% QB ASN 29 - QE PHE 51 15.35 +/- 1.10 0.068% * 0.0994% (0.75 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 51 15.75 +/- 0.67 0.047% * 0.1098% (0.83 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - QE PHE 51 22.01 +/- 5.66 0.027% * 0.1023% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - QE PHE 51 17.47 +/- 4.49 0.027% * 0.0925% (0.70 1.00 0.02 0.02) = 0.000% QG MET 18 - QE PHE 51 13.34 +/- 1.94 0.081% * 0.0276% (0.21 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - QE PHE 51 16.81 +/- 0.98 0.048% * 0.0171% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 1 structures by 0.14 A, kept. Peak 156 (2.28, 7.00, 131.27 ppm): 5 chemical-shift based assignments, quality = 0.232, support = 2.15, residual support = 6.04: T HB2 GLN 49 - QE PHE 51 3.14 +/- 0.86 94.284% * 88.4114% (0.23 10.00 2.15 5.90) = 99.256% kept HG2 GLN 56 - QE PHE 51 6.44 +/- 0.99 5.634% * 11.0837% (0.26 1.00 2.26 25.39) = 0.744% kept HG2 GLU- 19 - QE PHE 51 13.80 +/- 2.48 0.025% * 0.2430% (0.64 1.00 0.02 0.02) = 0.000% HB VAL 84 - QE PHE 51 12.51 +/- 0.80 0.037% * 0.1193% (0.31 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - QE PHE 51 14.24 +/- 1.07 0.020% * 0.1426% (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 157 (1.60, 7.00, 131.27 ppm): 12 chemical-shift based assignments, quality = 0.584, support = 2.16, residual support = 52.5: T HB3 GLN 49 - QE PHE 51 3.60 +/- 0.94 58.177% * 51.9587% (0.70 10.00 1.39 5.90) = 68.138% kept T HB2 LEU 57 - QE PHE 51 4.15 +/- 1.01 37.698% * 36.8641% (0.34 10.00 3.75 153.48) = 31.326% kept HB3 LYS+ 58 - QE PHE 51 6.54 +/- 0.37 2.196% * 10.8101% (0.27 1.00 7.53 80.67) = 0.535% kept QD LYS+ 58 - QE PHE 51 7.36 +/- 1.05 1.021% * 0.0224% (0.21 1.00 0.02 80.67) = 0.001% HG2 ARG+ 47 - QE PHE 51 8.30 +/- 1.44 0.781% * 0.0249% (0.23 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QE PHE 51 13.67 +/- 1.60 0.059% * 0.0778% (0.72 1.00 0.02 0.02) = 0.000% HB VAL 73 - QE PHE 51 11.66 +/- 0.82 0.056% * 0.0402% (0.37 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - QE PHE 51 20.69 +/- 1.10 0.002% * 0.0895% (0.83 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - QE PHE 51 18.19 +/- 2.10 0.004% * 0.0369% (0.34 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - QE PHE 51 18.97 +/- 0.99 0.003% * 0.0249% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - QE PHE 51 18.52 +/- 1.17 0.003% * 0.0200% (0.19 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - QE PHE 51 49.21 +/-12.19 0.000% * 0.0306% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 158 (1.19, 7.00, 131.27 ppm): 7 chemical-shift based assignments, quality = 0.285, support = 5.62, residual support = 153.5: T HB3 LEU 57 - QE PHE 51 3.39 +/- 0.70 96.386% * 98.8869% (0.28 10.00 5.62 153.48) = 99.992% kept QG2 THR 10 - QE PHE 51 8.31 +/- 1.98 3.302% * 0.2061% (0.59 1.00 0.02 0.02) = 0.007% HG13 ILE 48 - QE PHE 51 9.94 +/- 0.86 0.271% * 0.2873% (0.83 1.00 0.02 0.02) = 0.001% QG2 THR 42 - QE PHE 51 16.72 +/- 0.82 0.012% * 0.2600% (0.75 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE PHE 51 14.39 +/- 0.85 0.028% * 0.0508% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QE PHE 51 38.27 +/-10.77 0.001% * 0.0574% (0.17 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QE PHE 51 55.91 +/-12.92 0.000% * 0.2515% (0.72 1.00 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.73, 7.00, 131.27 ppm): 8 chemical-shift based assignments, quality = 0.376, support = 6.04, residual support = 150.3: T QD1 LEU 57 - QE PHE 51 4.14 +/- 0.97 75.241% * 80.4100% (0.37 10.00 6.13 153.48) = 97.761% kept QD1 ILE 79 - QE PHE 51 6.64 +/- 0.81 7.426% * 12.5071% (0.37 1.00 3.11 20.26) = 1.501% kept QG2 ILE 48 - QE PHE 51 6.85 +/- 0.69 6.735% * 6.6937% (0.54 1.00 1.15 0.02) = 0.728% kept QG2 THR 10 - QE PHE 51 8.31 +/- 1.98 4.404% * 0.0693% (0.32 1.00 0.02 0.02) = 0.005% QD1 LEU 61 - QE PHE 51 7.99 +/- 1.52 4.730% * 0.0355% (0.17 1.00 0.02 0.02) = 0.003% QG2 VAL 73 - QE PHE 51 8.99 +/- 1.13 1.149% * 0.0737% (0.34 1.00 0.02 0.02) = 0.001% QD2 LEU 35 - QE PHE 51 11.11 +/- 0.90 0.292% * 0.1302% (0.61 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - QE PHE 51 16.70 +/- 0.90 0.024% * 0.0804% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 160 (3.42, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 10.5, residual support = 153.5: T HA LEU 57 - QD PHE 51 2.89 +/- 0.40 100.000% *100.0000% (0.82 10.00 10.51 153.48) = 100.000% kept Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.32, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.753, support = 3.93, residual support = 23.6: T HB2 HIS 80 - QD PHE 51 4.24 +/- 0.68 89.639% * 85.2923% (0.75 10.00 3.96 23.68) = 98.177% kept QB TYR 77 - QD PHE 51 6.53 +/- 0.51 10.034% * 14.1383% (0.95 1.00 2.63 17.75) = 1.822% kept T HA ARG+ 74 - QD PHE 51 12.37 +/- 0.46 0.202% * 0.4588% (0.40 10.00 0.02 0.02) = 0.001% HD2 ARG+ 74 - QD PHE 51 13.65 +/- 0.86 0.125% * 0.1106% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.01 A, kept. Peak 162 (3.43, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.68, residual support = 153.5: HA LEU 57 - QE PHE 51 3.23 +/- 0.41 100.000% *100.0000% (0.83 7.68 153.48) = 100.000% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.98, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.133, support = 5.13, residual support = 160.4: O T HB2 PHE 51 - QD PHE 51 2.45 +/- 0.16 98.953% * 97.2216% (0.13 10.0 10.00 5.13 160.38) = 99.996% kept HB2 ASP- 52 - QD PHE 51 6.26 +/- 0.25 0.405% * 0.4357% (0.59 1.0 1.00 0.02 42.94) = 0.002% HB2 ASP- 55 - QD PHE 51 6.21 +/- 0.72 0.592% * 0.2696% (0.37 1.0 1.00 0.02 8.96) = 0.002% HD3 ARG+ 47 - QD PHE 51 10.13 +/- 1.49 0.041% * 0.2953% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - QD PHE 51 16.80 +/- 3.65 0.004% * 0.7120% (0.97 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD PHE 51 14.73 +/- 1.07 0.003% * 0.6443% (0.88 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - QD PHE 51 16.52 +/- 1.11 0.001% * 0.1997% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - QD PHE 51 26.45 +/- 6.36 0.001% * 0.1108% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - QD PHE 51 39.19 +/-10.97 0.000% * 0.1108% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.74, 6.72, 131.53 ppm): 3 chemical-shift based assignments, quality = 0.194, support = 5.15, residual support = 160.4: O T HB3 PHE 51 - QD PHE 51 2.46 +/- 0.15 99.992% * 94.9676% (0.19 10.0 10.00 5.15 160.38) = 100.000% kept T HB2 TYR 5 - QD PHE 51 12.22 +/- 0.84 0.007% * 4.7988% (0.98 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD PHE 51 18.87 +/- 0.84 0.001% * 0.2336% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 165 (2.61, 6.72, 131.53 ppm): 10 chemical-shift based assignments, quality = 0.634, support = 3.09, residual support = 23.7: HB3 HIS 80 - QD PHE 51 4.39 +/- 0.67 98.993% * 79.4300% (0.63 1.00 3.09 23.68) = 99.950% kept T HB3 ASP- 6 - QD PHE 51 12.46 +/- 0.80 0.253% * 7.8818% (0.97 10.00 0.02 0.02) = 0.025% T HB3 TYR 5 - QD PHE 51 12.20 +/- 0.82 0.284% * 3.2693% (0.40 10.00 0.02 0.02) = 0.012% T HB3 ASP- 75 - QD PHE 51 14.01 +/- 0.61 0.124% * 6.6422% (0.82 10.00 0.02 0.02) = 0.010% QB ASN 29 - QD PHE 51 15.73 +/- 0.96 0.061% * 0.7952% (0.98 1.00 0.02 0.02) = 0.001% QE LYS+ 99 - QD PHE 51 22.51 +/- 5.82 0.058% * 0.7935% (0.98 1.00 0.02 0.02) = 0.001% HE3 LYS+ 32 - QD PHE 51 14.29 +/- 1.06 0.117% * 0.2211% (0.27 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - QD PHE 51 16.05 +/- 0.73 0.058% * 0.2713% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - QD PHE 51 18.72 +/- 4.23 0.034% * 0.4502% (0.55 1.00 0.02 0.02) = 0.000% QB MET 102 - QD PHE 51 25.60 +/- 6.07 0.018% * 0.2454% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.10 A, kept. Peak 166 (2.27, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 1.18, residual support = 5.89: HB2 GLN 49 - QD PHE 51 4.22 +/- 0.61 99.535% * 94.5206% (0.82 1.18 5.90) = 99.991% kept HG2 GLU- 19 - QD PHE 51 12.92 +/- 2.23 0.240% * 1.8533% (0.95 0.02 0.02) = 0.005% HB3 TYR 22 - QD PHE 51 13.34 +/- 0.91 0.143% * 1.8533% (0.95 0.02 0.02) = 0.003% HB VAL 84 - QD PHE 51 14.22 +/- 0.57 0.081% * 1.7727% (0.90 0.02 0.02) = 0.002% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.73, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.441, support = 7.15, residual support = 118.4: QD1 LEU 57 - QD PHE 51 5.23 +/- 0.74 51.073% * 40.9494% (0.44 1.00 8.57 153.48) = 74.959% kept QD1 ILE 79 - QD PHE 51 6.04 +/- 0.94 24.040% * 19.1504% (0.44 1.00 4.01 20.26) = 16.500% kept T QG2 VAL 73 - QD PHE 51 7.96 +/- 1.07 5.313% * 34.1354% (0.40 10.00 0.78 0.02) = 6.500% kept QG2 ILE 48 - QD PHE 51 6.93 +/- 0.42 10.445% * 5.3898% (0.63 1.00 0.78 0.02) = 2.018% kept QG2 THR 10 - QD PHE 51 9.15 +/- 1.72 4.304% * 0.0823% (0.38 1.00 0.02 0.02) = 0.013% QD1 LEU 61 - QD PHE 51 8.51 +/- 1.56 4.105% * 0.0422% (0.19 1.00 0.02 0.02) = 0.006% QD2 LEU 35 - QD PHE 51 11.03 +/- 0.72 0.643% * 0.1548% (0.71 1.00 0.02 0.02) = 0.004% QG2 VAL 4 - QD PHE 51 15.56 +/- 0.82 0.077% * 0.0956% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 168 (1.18, 6.72, 131.53 ppm): 7 chemical-shift based assignments, quality = 0.594, support = 7.05, residual support = 153.4: HB3 LEU 57 - QD PHE 51 4.41 +/- 0.41 95.185% * 97.9573% (0.59 7.05 153.48) = 99.982% kept QG2 THR 10 - QD PHE 51 9.15 +/- 1.72 3.873% * 0.3346% (0.72 0.02 0.02) = 0.014% HG13 ILE 48 - QD PHE 51 10.35 +/- 0.84 0.694% * 0.4332% (0.93 0.02 0.02) = 0.003% HG2 ARG+ 74 - QD PHE 51 12.70 +/- 0.66 0.203% * 0.1719% (0.37 0.02 0.02) = 0.000% QG2 THR 42 - QD PHE 51 17.54 +/- 0.70 0.028% * 0.4579% (0.98 0.02 0.02) = 0.000% QG2 THR 111 - QD PHE 51 38.69 +/-11.05 0.017% * 0.1883% (0.40 0.02 0.02) = 0.000% QG LYS+ 118 - QD PHE 51 56.62 +/-12.85 0.000% * 0.4569% (0.98 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 169 (1.29, 6.72, 131.53 ppm): 11 chemical-shift based assignments, quality = 0.305, support = 7.88, residual support = 82.6: HB3 LYS+ 58 - QD PHE 51 5.15 +/- 0.48 49.405% * 53.6421% (0.32 8.83 80.67) = 74.203% kept HG LEU 50 - QD PHE 51 5.39 +/- 0.41 37.044% * 19.6559% (0.17 6.00 106.10) = 20.387% kept HG13 ILE 79 - QD PHE 51 7.27 +/- 0.87 7.835% * 24.5196% (0.63 2.03 20.26) = 5.379% kept QG2 THR 10 - QD PHE 51 9.15 +/- 1.72 4.593% * 0.1582% (0.41 0.02 0.02) = 0.020% HG12 ILE 48 - QD PHE 51 10.68 +/- 0.49 0.674% * 0.3247% (0.85 0.02 0.02) = 0.006% HB3 LEU 31 - QD PHE 51 13.99 +/- 1.07 0.133% * 0.3541% (0.93 0.02 0.02) = 0.001% QG LYS+ 21 - QD PHE 51 14.59 +/- 0.93 0.100% * 0.3735% (0.98 0.02 0.02) = 0.001% QG LYS+ 92 - QD PHE 51 17.61 +/- 3.38 0.080% * 0.3357% (0.88 0.02 0.02) = 0.001% QG LYS+ 99 - QD PHE 51 22.03 +/- 5.71 0.096% * 0.2422% (0.63 0.02 0.02) = 0.001% HB3 LYS+ 21 - QD PHE 51 17.11 +/- 1.03 0.038% * 0.1822% (0.48 0.02 0.02) = 0.000% QB ALA 116 - QD PHE 51 48.54 +/-11.64 0.001% * 0.2119% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 170 (4.92, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.258, support = 0.02, residual support = 0.02: HA GLU- 60 - QD TYR 77 9.11 +/- 1.17 72.579% * 61.3541% (0.28 0.02 0.02) = 80.777% kept HA GLU- 19 - QD TYR 77 10.91 +/- 0.80 27.421% * 38.6459% (0.18 0.02 0.02) = 19.223% kept Distance limit 4.83 A violated in 20 structures by 3.76 A, eliminated. Peak unassigned. Peak 171 (4.47, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 4.31, residual support = 81.9: T HA TYR 77 - QD TYR 77 2.79 +/- 0.44 99.977% * 98.0718% (0.15 10.00 4.31 81.90) = 100.000% kept HA MET 102 - QD TYR 77 29.76 +/- 7.80 0.008% * 0.3855% (0.61 1.00 0.02 0.02) = 0.000% HA THR 62 - QD TYR 77 14.32 +/- 1.81 0.010% * 0.2386% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QD TYR 77 18.02 +/- 0.56 0.002% * 0.6230% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 13 - QD TYR 77 19.17 +/- 1.98 0.002% * 0.4366% (0.69 1.00 0.02 0.02) = 0.000% HA THR 14 - QD TYR 77 19.01 +/- 1.13 0.001% * 0.0860% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QD TYR 77 22.74 +/- 2.63 0.001% * 0.1585% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.92, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.266, support = 0.02, residual support = 0.02: HA GLU- 60 - QE TYR 77 9.84 +/- 1.11 83.119% * 61.3541% (0.28 0.02 0.02) = 88.658% kept HA GLU- 19 - QE TYR 77 13.11 +/- 0.80 16.881% * 38.6459% (0.17 0.02 0.02) = 11.342% kept Distance limit 5.39 A violated in 20 structures by 4.13 A, eliminated. Peak unassigned. Peak 173 (4.46, 6.84, 118.79 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.44, residual support = 81.9: HA TYR 77 - QE TYR 77 4.58 +/- 0.14 99.905% * 98.2049% (0.56 3.44 81.90) = 99.999% kept HA MET 102 - QE TYR 77 31.13 +/- 7.84 0.064% * 0.9996% (0.99 0.02 0.02) = 0.001% HA ASP- 44 - QE TYR 77 19.61 +/- 0.60 0.017% * 0.5710% (0.56 0.02 0.02) = 0.000% HA ALA 13 - QE TYR 77 21.06 +/- 2.12 0.015% * 0.2245% (0.22 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 174 (3.34, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.283, support = 4.95, residual support = 81.6: O T QB TYR 77 - QD TYR 77 2.18 +/- 0.06 97.877% * 67.5799% (0.28 10.0 10.00 4.97 81.90) = 99.214% kept HA ARG+ 74 - QD TYR 77 4.52 +/- 0.54 1.618% * 32.3660% (0.87 1.0 1.00 3.07 38.64) = 0.785% kept HD2 ARG+ 74 - QD TYR 77 5.50 +/- 0.71 0.505% * 0.0541% (0.22 1.0 1.00 0.02 38.64) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 175 (3.15, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 2.56, residual support = 11.2: T HA VAL 73 - QD TYR 77 3.43 +/- 0.82 99.983% * 99.3907% (0.15 10.00 2.56 11.15) = 100.000% kept HB2 PHE 16 - QD TYR 77 16.58 +/- 1.84 0.017% * 0.6093% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 1 structures by 0.09 A, kept. Peak 176 (3.01, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.388, support = 4.51, residual support = 9.8: HB2 ASP- 52 - QD TYR 77 2.63 +/- 0.89 92.611% * 72.4511% (0.38 4.62 9.45) = 97.203% kept HE2 LYS+ 58 - QD TYR 77 5.46 +/- 1.52 7.369% * 26.1964% (0.84 0.75 21.91) = 2.797% kept HD3 ARG+ 47 - QD TYR 77 14.38 +/- 1.21 0.009% * 0.4735% (0.57 0.02 0.02) = 0.000% HB2 TYR 100 - QD TYR 77 27.43 +/- 6.68 0.002% * 0.7501% (0.90 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD TYR 77 15.72 +/- 1.12 0.008% * 0.1290% (0.15 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 177 (1.93, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.77, support = 0.0199, residual support = 0.0199: HB2 LEU 71 - QD TYR 77 7.55 +/- 0.76 62.090% * 16.6569% (0.69 0.02 0.02) = 56.371% kept HB3 GLN 56 - QD TYR 77 8.65 +/- 0.69 30.455% * 21.7473% (0.90 0.02 0.02) = 36.100% kept HB3 GLU- 19 - QD TYR 77 12.08 +/- 1.04 4.055% * 22.9387% (0.95 0.02 0.02) = 5.070% kept HB2 LYS+ 66 - QD TYR 77 13.00 +/- 1.16 2.529% * 13.7287% (0.57 0.02 0.02) = 1.893% kept QB GLU- 94 - QD TYR 77 19.45 +/- 3.77 0.379% * 16.6569% (0.69 0.02 0.02) = 0.344% HB3 LYS+ 33 - QD TYR 77 17.14 +/- 0.73 0.491% * 8.2716% (0.34 0.02 0.02) = 0.222% Distance limit 5.19 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 178 (1.29, 6.94, 131.08 ppm): 11 chemical-shift based assignments, quality = 0.202, support = 6.65, residual support = 31.3: T HG LEU 50 - QD TYR 77 2.56 +/- 0.53 83.310% * 65.1714% (0.20 10.00 6.74 31.58) = 98.323% kept HB3 LYS+ 58 - QD TYR 77 3.95 +/- 0.73 15.375% * 3.7110% (0.32 1.00 0.70 21.91) = 1.033% kept HG13 ILE 79 - QD TYR 77 5.56 +/- 0.57 1.217% * 29.1962% (0.69 1.00 2.58 2.36) = 0.643% kept QG LYS+ 21 - QD TYR 77 10.12 +/- 0.61 0.035% * 0.3293% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD TYR 77 11.59 +/- 0.46 0.014% * 0.3178% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - QD TYR 77 11.42 +/- 0.67 0.015% * 0.2751% (0.84 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD TYR 77 22.94 +/- 5.85 0.013% * 0.2262% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 77 12.13 +/- 1.19 0.011% * 0.1400% (0.43 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD TYR 77 12.64 +/- 0.50 0.009% * 0.1476% (0.45 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - QD TYR 77 21.04 +/- 2.98 0.001% * 0.2857% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD TYR 77 49.87 +/-10.64 0.000% * 0.1997% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 179 (0.38, 6.94, 131.08 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 2.69, residual support = 38.6: T HB3 ARG+ 74 - QD TYR 77 3.07 +/- 0.74 100.000% *100.0000% (0.69 10.00 2.69 38.64) = 100.000% kept Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 180 (0.75, 6.94, 131.08 ppm): 4 chemical-shift based assignments, quality = 0.916, support = 0.02, residual support = 0.02: QG2 ILE 48 - QD TYR 77 7.44 +/- 0.70 64.860% * 30.0681% (0.95 0.02 0.02) = 67.759% kept QD1 LEU 61 - QD TYR 77 9.61 +/- 2.03 23.743% * 27.5719% (0.87 0.02 0.02) = 22.745% kept QD2 LEU 35 - QD TYR 77 10.75 +/- 0.75 7.877% * 28.5065% (0.90 0.02 0.02) = 7.802% kept QG2 THR 10 - QD TYR 77 12.13 +/- 1.19 3.520% * 13.8535% (0.44 0.02 0.02) = 1.695% kept Distance limit 4.48 A violated in 20 structures by 2.30 A, eliminated. Peak unassigned. Peak 181 (0.88, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.646, support = 3.66, residual support = 31.6: QD1 LEU 50 - QD TYR 77 2.23 +/- 0.44 98.901% * 89.2362% (0.65 1.00 3.66 31.58) = 99.927% kept T QD1 LEU 7 - QD TYR 77 5.74 +/- 0.48 0.937% * 6.5317% (0.87 10.00 0.02 32.93) = 0.069% T QD1 LEU 68 - QD TYR 77 7.25 +/- 0.59 0.145% * 2.0936% (0.28 10.00 0.02 0.02) = 0.003% QG2 THR 10 - QD TYR 77 12.13 +/- 1.19 0.012% * 0.6080% (0.81 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - QD TYR 77 13.50 +/- 0.74 0.004% * 0.5468% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 77 16.43 +/- 0.96 0.001% * 0.2569% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 77 45.32 +/-10.68 0.000% * 0.7267% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.01, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 1.69, residual support = 13.7: HA1 GLY 53 - QE TYR 77 5.74 +/- 1.48 99.847% * 98.0678% (0.98 1.69 13.69) = 99.998% kept HA VAL 97 - QE TYR 77 24.89 +/- 4.95 0.152% * 1.1194% (0.94 0.02 0.02) = 0.002% HA VAL 114 - QE TYR 77 55.92 +/-12.80 0.001% * 0.8128% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.79 A, kept. Peak 183 (3.79, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.69, residual support = 13.7: HA2 GLY 53 - QE TYR 77 5.25 +/- 1.42 99.696% * 96.3409% (0.25 1.69 13.69) = 99.988% kept HA2 GLY 108 - QE TYR 77 42.55 +/-12.39 0.304% * 3.6591% (0.80 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 6 structures by 0.54 A, kept. Peak 184 (3.34, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.432, support = 3.47, residual support = 64.3: QB TYR 77 - QE TYR 77 4.02 +/- 0.02 65.741% * 23.5472% (0.28 3.73 81.90) = 59.317% kept HA ARG+ 74 - QE TYR 77 5.38 +/- 0.52 11.746% * 61.2491% (0.87 3.11 38.64) = 27.567% kept HD2 ARG+ 74 - QE TYR 77 5.17 +/- 1.06 22.513% * 15.2037% (0.22 3.01 38.64) = 13.116% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 185 (3.12, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 2.58, residual support = 11.2: HA VAL 73 - QE TYR 77 4.78 +/- 0.78 99.956% * 99.7339% (0.99 2.58 11.15) = 100.000% kept HB2 PHE 16 - QE TYR 77 18.63 +/- 1.92 0.044% * 0.2661% (0.34 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 2 structures by 0.26 A, kept. Peak 186 (3.01, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.588, support = 3.17, residual support = 15.2: T HB2 ASP- 52 - QE TYR 77 2.42 +/- 0.51 71.954% * 30.9612% (0.37 10.00 3.13 9.45) = 53.550% kept T HE2 LYS+ 58 - QE TYR 77 3.96 +/- 1.70 28.044% * 68.9054% (0.83 10.00 3.22 21.91) = 46.450% kept HD3 ARG+ 47 - QE TYR 77 15.47 +/- 1.25 0.001% * 0.0467% (0.56 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - QE TYR 77 28.79 +/- 6.70 0.000% * 0.0740% (0.89 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - QE TYR 77 17.34 +/- 1.10 0.001% * 0.0127% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.71, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.961, support = 0.02, residual support = 17.7: HB3 PHE 51 - QE TYR 77 7.02 +/- 0.62 99.738% * 40.6356% (0.96 0.02 17.75) = 99.802% kept HB2 ASP- 93 - QE TYR 77 23.44 +/- 3.87 0.145% * 38.8691% (0.92 0.02 0.02) = 0.138% HB2 ASP- 44 - QE TYR 77 21.90 +/- 0.64 0.118% * 20.4954% (0.49 0.02 0.02) = 0.059% Distance limit 4.74 A violated in 19 structures by 2.28 A, eliminated. Peak unassigned. Peak 188 (1.93, 6.84, 118.79 ppm): 7 chemical-shift based assignments, quality = 0.793, support = 0.0199, residual support = 0.0199: HB2 LEU 71 - QE TYR 77 8.18 +/- 0.83 44.261% * 23.6291% (0.89 0.02 0.02) = 51.407% kept HB3 GLN 56 - QE TYR 77 7.95 +/- 0.94 50.809% * 18.0982% (0.69 0.02 0.02) = 45.199% kept HB3 GLU- 19 - QE TYR 77 14.21 +/- 1.05 1.525% * 26.2889% (1.00 0.02 0.02) = 1.971% kept HB2 LYS+ 66 - QE TYR 77 13.27 +/- 1.12 2.340% * 8.9873% (0.34 0.02 0.02) = 1.034% kept QB GLU- 94 - QE TYR 77 20.57 +/- 4.01 0.287% * 11.8124% (0.45 0.02 0.02) = 0.167% HB2 MET 46 - QE TYR 77 17.03 +/- 0.62 0.493% * 6.5698% (0.25 0.02 0.02) = 0.159% HB3 LYS+ 33 - QE TYR 77 18.76 +/- 0.71 0.284% * 4.6142% (0.17 0.02 0.02) = 0.064% Distance limit 4.96 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 189 (1.59, 6.84, 118.79 ppm): 10 chemical-shift based assignments, quality = 0.818, support = 3.47, residual support = 21.9: T QD LYS+ 58 - QE TYR 77 3.69 +/- 0.68 64.108% * 92.1587% (0.83 10.00 3.50 21.91) = 96.438% kept HB3 LYS+ 58 - QE TYR 77 4.22 +/- 0.58 34.494% * 6.3236% (0.40 1.00 2.87 21.91) = 3.560% kept HB2 LEU 57 - QE TYR 77 9.51 +/- 0.78 0.290% * 0.1065% (0.96 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - QE TYR 77 10.60 +/- 1.14 0.198% * 0.0957% (0.87 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 47 - QE TYR 77 14.64 +/- 1.24 0.019% * 0.9571% (0.87 10.00 0.02 0.02) = 0.000% HB3 GLN 49 - QE TYR 77 10.92 +/- 0.94 0.160% * 0.0990% (0.89 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - QE TYR 77 8.71 +/- 1.26 0.725% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - QE TYR 77 18.77 +/- 0.86 0.005% * 0.0714% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 77 23.06 +/- 0.80 0.001% * 0.0669% (0.61 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - QE TYR 77 52.21 +/-11.22 0.000% * 0.1019% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.38, 6.84, 118.79 ppm): 9 chemical-shift based assignments, quality = 0.653, support = 5.14, residual support = 37.9: T HB2 ARG+ 74 - QE TYR 77 3.21 +/- 0.56 79.201% * 84.2345% (0.65 10.00 5.25 38.64) = 95.509% kept HB3 LYS+ 58 - QE TYR 77 4.22 +/- 0.58 20.385% * 15.3895% (0.82 1.00 2.87 21.91) = 4.491% kept HB3 LEU 7 - QE TYR 77 8.55 +/- 0.57 0.296% * 0.0444% (0.34 1.00 0.02 32.93) = 0.000% HG LEU 28 - QE TYR 77 12.81 +/- 1.48 0.028% * 0.1043% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 65 - QE TYR 77 13.40 +/- 1.99 0.034% * 0.0258% (0.20 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 77 39.28 +/-11.40 0.026% * 0.0228% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 77 13.74 +/- 1.31 0.020% * 0.0283% (0.22 1.00 0.02 0.02) = 0.000% HG3 ARG+ 47 - QE TYR 77 14.56 +/- 1.06 0.011% * 0.0228% (0.17 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 77 60.94 +/-12.32 0.000% * 0.1276% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 191 (0.89, 6.84, 118.79 ppm): 9 chemical-shift based assignments, quality = 0.37, support = 1.13, residual support = 31.0: QD1 LEU 50 - QE TYR 77 3.05 +/- 0.56 96.197% * 45.8308% (0.37 1.11 31.58) = 96.938% kept QG1 VAL 73 - QE TYR 77 5.78 +/- 0.75 3.042% * 45.4438% (0.22 1.85 11.15) = 3.040% kept QD1 LEU 7 - QE TYR 77 7.40 +/- 0.47 0.721% * 1.3374% (0.61 0.02 32.93) = 0.021% QG2 THR 10 - QE TYR 77 13.74 +/- 1.31 0.016% * 1.8188% (0.82 0.02 0.02) = 0.001% QG2 VAL 38 - QE TYR 77 15.33 +/- 0.74 0.009% * 2.0858% (0.94 0.02 0.02) = 0.000% QG1 VAL 39 - QE TYR 77 15.52 +/- 0.71 0.008% * 0.4909% (0.22 0.02 0.02) = 0.000% QD2 LEU 37 - QE TYR 77 18.17 +/- 0.96 0.003% * 0.3402% (0.15 0.02 0.02) = 0.000% QG1 VAL 97 - QE TYR 77 21.21 +/- 4.02 0.002% * 0.4909% (0.22 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 77 46.23 +/-10.91 0.000% * 2.1613% (0.98 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 192 (0.75, 6.84, 118.79 ppm): 4 chemical-shift based assignments, quality = 0.816, support = 0.02, residual support = 0.02: QG2 ILE 48 - QE TYR 77 8.66 +/- 0.79 59.562% * 25.6989% (0.72 0.02 0.02) = 54.646% kept QD1 LEU 61 - QE TYR 77 10.32 +/- 2.21 29.776% * 35.3122% (1.00 0.02 0.02) = 37.537% kept QD2 LEU 35 - QE TYR 77 12.51 +/- 0.75 6.966% * 22.8944% (0.65 0.02 0.02) = 5.694% kept QG2 THR 10 - QE TYR 77 13.74 +/- 1.31 3.696% * 16.0944% (0.45 0.02 0.02) = 2.124% kept Distance limit 5.06 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 193 (0.38, 6.84, 118.79 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 6.03, residual support = 38.6: T HB3 ARG+ 74 - QE TYR 77 3.11 +/- 0.85 100.000% *100.0000% (0.69 10.00 6.03 38.64) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.71, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 4.55, residual support = 17.8: HB3 PHE 51 - QD TYR 77 6.04 +/- 0.67 99.807% * 99.3212% (0.95 4.55 17.75) = 99.999% kept HB2 ASP- 93 - QD TYR 77 22.13 +/- 3.69 0.109% * 0.4362% (0.95 0.02 0.02) = 0.000% HB2 ASP- 44 - QD TYR 77 20.26 +/- 0.60 0.084% * 0.2426% (0.53 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 7 structures by 0.72 A, kept. Peak 196 (3.33, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.292, support = 4.78, residual support = 99.8: O T HB2 HIS 80 - HD2 HIS 80 3.01 +/- 0.39 99.930% * 99.1852% (0.29 10.0 10.00 4.78 99.78) = 100.000% kept QB TYR 77 - HD2 HIS 80 10.93 +/- 0.43 0.064% * 0.2788% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 74 - HD2 HIS 80 17.24 +/- 0.59 0.004% * 0.2788% (0.82 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HD2 HIS 80 19.38 +/- 0.85 0.002% * 0.2573% (0.76 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.84, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.337, support = 2.98, residual support = 9.08: HB3 ASN 12 - HE1 HIS 80 5.31 +/- 2.78 100.000% *100.0000% (0.34 2.98 9.08) = 100.000% kept Distance limit 5.48 A violated in 5 structures by 1.11 A, kept. Peak 198 (2.62, 6.99, 117.72 ppm): 10 chemical-shift based assignments, quality = 0.389, support = 4.54, residual support = 99.8: O T HB3 HIS 80 - HD2 HIS 80 3.58 +/- 0.45 99.675% * 98.6948% (0.39 10.0 10.00 4.54 99.78) = 100.000% kept HE3 LYS+ 32 - HD2 HIS 80 11.40 +/- 1.57 0.187% * 0.1169% (0.46 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HD2 HIS 80 14.77 +/- 1.34 0.032% * 0.2216% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HD2 HIS 80 16.30 +/- 3.54 0.054% * 0.0819% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HD2 HIS 80 16.41 +/- 0.51 0.013% * 0.2082% (0.82 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HD2 HIS 80 22.24 +/- 5.66 0.011% * 0.2153% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HD2 HIS 80 15.96 +/- 0.50 0.016% * 0.0534% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HD2 HIS 80 19.11 +/- 0.44 0.005% * 0.1456% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HD2 HIS 80 19.88 +/- 0.95 0.004% * 0.1359% (0.54 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HD2 HIS 80 25.68 +/- 5.50 0.002% * 0.1263% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.27, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 6.46, residual support = 112.0: T HB2 GLN 49 - HD2 HIS 80 3.54 +/- 0.91 99.391% * 99.6800% (0.85 10.00 6.46 112.03) = 99.999% kept HB VAL 84 - HD2 HIS 80 9.80 +/- 0.44 0.520% * 0.1073% (0.91 1.00 0.02 0.02) = 0.001% HG2 GLU- 19 - HD2 HIS 80 14.50 +/- 1.60 0.051% * 0.1026% (0.87 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HD2 HIS 80 15.08 +/- 0.53 0.037% * 0.1102% (0.94 1.00 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.02 A, kept. Peak 200 (1.63, 6.99, 117.72 ppm): 13 chemical-shift based assignments, quality = 0.851, support = 0.0198, residual support = 0.0198: HB2 ARG+ 47 - HD2 HIS 80 6.01 +/- 0.94 89.527% * 11.2416% (0.87 0.02 0.02) = 94.697% kept QD LYS+ 92 - HD2 HIS 80 14.98 +/- 3.14 1.744% * 9.7513% (0.76 0.02 0.02) = 1.600% kept HB3 LYS+ 58 - HD2 HIS 80 10.66 +/- 0.64 3.927% * 2.6337% (0.20 0.02 0.02) = 0.973% kept HB2 LEU 7 - HD2 HIS 80 11.61 +/- 0.54 2.200% * 4.5705% (0.36 0.02 0.02) = 0.946% kept HB VAL 73 - HD2 HIS 80 13.89 +/- 0.80 0.766% * 11.2416% (0.87 0.02 0.02) = 0.811% kept HD3 LYS+ 33 - HD2 HIS 80 16.71 +/- 2.42 0.276% * 11.5198% (0.89 0.02 0.02) = 0.299% HG LEU 7 - HD2 HIS 80 13.14 +/- 0.78 1.129% * 2.7112% (0.21 0.02 0.02) = 0.288% HD3 LYS+ 34 - HD2 HIS 80 18.23 +/- 1.19 0.156% * 12.1509% (0.94 0.02 0.02) = 0.178% HG2 LYS+ 34 - HD2 HIS 80 18.05 +/- 1.03 0.154% * 12.1509% (0.94 0.02 0.02) = 0.176% HB3 LEU 37 - HD2 HIS 80 19.08 +/- 1.11 0.118% * 2.7112% (0.21 0.02 0.02) = 0.030% QD LYS+ 119 - HD2 HIS 80 62.66 +/-14.36 0.001% * 7.8779% (0.61 0.02 0.02) = 0.000% QD LYS+ 120 - HD2 HIS 80 65.87 +/-15.05 0.000% * 9.3067% (0.72 0.02 0.02) = 0.000% QB LYS+ 118 - HD2 HIS 80 59.52 +/-13.68 0.001% * 2.1327% (0.17 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 8 structures by 0.78 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 201 (0.70, 6.99, 117.72 ppm): 6 chemical-shift based assignments, quality = 0.831, support = 1.58, residual support = 3.85: T QG1 VAL 82 - HD2 HIS 80 3.66 +/- 0.36 71.927% * 69.1282% (0.85 10.00 1.54 3.81) = 97.018% kept QG2 THR 10 - HD2 HIS 80 5.66 +/- 1.82 23.521% * 5.3421% (0.31 1.00 3.26 6.04) = 2.452% kept QD1 ILE 79 - HD2 HIS 80 7.51 +/- 0.60 0.980% * 24.3932% (0.89 1.00 5.16 56.76) = 0.466% T QD1 LEU 57 - HD2 HIS 80 6.79 +/- 1.88 3.447% * 0.9456% (0.89 10.00 0.02 0.02) = 0.064% QG2 VAL 73 - HD2 HIS 80 10.58 +/- 0.67 0.122% * 0.0965% (0.91 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HD2 HIS 80 18.80 +/- 0.49 0.003% * 0.0946% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Peak 202 (4.82, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.419, support = 2.38, residual support = 79.0: HA GLN 49 - HD2 HIS 80 5.60 +/- 0.84 54.888% * 31.0449% (0.42 2.17 112.03) = 62.603% kept HA THR 10 - HD2 HIS 80 6.89 +/- 0.99 21.193% * 20.6835% (0.39 1.58 6.04) = 16.104% kept HA ILE 79 - HD2 HIS 80 7.04 +/- 0.45 12.294% * 27.5280% (0.15 5.60 56.76) = 12.434% kept HA ASN 12 - HD2 HIS 80 7.31 +/- 0.75 11.625% * 20.7435% (0.82 0.75 9.08) = 8.859% kept Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 203 (5.64, 6.99, 117.72 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 5.11, residual support = 99.8: HA HIS 80 - HD2 HIS 80 4.52 +/- 0.24 100.000% *100.0000% (0.93 5.11 99.78) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 204 (3.10, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.188, support = 2.91, residual support = 8.87: HB2 ASN 12 - HE1 HIS 80 5.65 +/- 3.10 94.643% * 70.5134% (0.18 2.98 9.08) = 97.688% kept HA VAL 73 - HE1 HIS 80 14.66 +/- 1.05 5.357% * 29.4866% (0.65 0.34 0.02) = 2.312% kept Distance limit 5.50 A violated in 7 structures by 1.26 A, kept. Peak 205 (0.70, 7.29, 137.88 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 2.29, residual support = 6.12: QG1 VAL 82 - HE1 HIS 80 4.72 +/- 0.91 57.670% * 25.7399% (0.80 1.74 3.81) = 65.879% kept QG2 THR 10 - HE1 HIS 80 5.16 +/- 0.97 38.343% * 18.2315% (0.29 3.37 6.04) = 31.024% kept QD1 ILE 79 - HE1 HIS 80 9.04 +/- 1.13 1.251% * 55.0836% (0.85 3.52 56.76) = 3.059% kept QD1 LEU 57 - HE1 HIS 80 9.20 +/- 2.51 2.483% * 0.3129% (0.85 0.02 0.02) = 0.034% QG2 VAL 73 - HE1 HIS 80 11.91 +/- 1.27 0.239% * 0.3192% (0.87 0.02 0.02) = 0.003% QG2 VAL 4 - HE1 HIS 80 19.35 +/- 0.79 0.013% * 0.3129% (0.85 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.03 A, kept. Peak 206 (1.07, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 3.3, residual support = 19.1: QG2 THR 10 - HE1 HIS 80 5.16 +/- 0.97 69.188% * 51.0892% (0.87 1.00 3.37 6.04) = 72.090% kept QB ALA 81 - HE1 HIS 80 6.12 +/- 0.49 29.705% * 46.0405% (0.85 1.00 3.12 52.81) = 27.892% kept T QD2 LEU 71 - HE1 HIS 80 13.83 +/- 2.06 0.268% * 2.6094% (0.75 10.00 0.02 0.02) = 0.014% HB3 LEU 50 - HE1 HIS 80 11.24 +/- 1.16 0.839% * 0.2609% (0.75 1.00 0.02 8.43) = 0.004% Distance limit 5.20 A violated in 0 structures by 0.06 A, kept. Peak 207 (4.58, 7.29, 137.88 ppm): 3 chemical-shift based assignments, quality = 0.183, support = 0.02, residual support = 5.98: HB THR 10 - HE1 HIS 80 7.58 +/- 1.53 99.768% * 10.2392% (0.18 0.02 6.04) = 98.991% kept HA ASP- 105 - HE1 HIS 80 34.94 +/- 9.71 0.215% * 44.8804% (0.78 0.02 0.02) = 0.937% kept HA ASP- 112 - HE1 HIS 80 51.33 +/-13.79 0.017% * 44.8804% (0.78 0.02 0.02) = 0.072% Distance limit 4.38 A violated in 19 structures by 3.26 A, eliminated. Peak unassigned. Peak 208 (4.83, 7.29, 137.88 ppm): 5 chemical-shift based assignments, quality = 0.839, support = 3.0, residual support = 11.5: HA ASN 12 - HE1 HIS 80 4.92 +/- 2.14 70.504% * 50.1422% (0.89 2.94 9.08) = 84.086% kept HA THR 10 - HE1 HIS 80 6.77 +/- 1.50 13.182% * 42.0504% (0.62 3.59 6.04) = 13.184% kept HA GLN 49 - HE1 HIS 80 8.27 +/- 1.83 15.036% * 7.6234% (0.20 2.01 112.03) = 2.726% kept HA ILE 79 - HE1 HIS 80 8.74 +/- 0.65 1.257% * 0.1165% (0.31 0.02 56.76) = 0.003% HA ASP- 54 - HE1 HIS 80 17.23 +/- 1.62 0.020% * 0.0676% (0.18 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.06 A, kept. Peak 209 (5.13, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.579, support = 2.04, residual support = 10.0: HA THR 11 - HE1 HIS 80 5.77 +/- 1.95 75.593% * 97.4985% (0.58 2.05 10.06) = 99.804% kept HA MET 46 - HE1 HIS 80 8.53 +/- 1.33 21.096% * 0.5025% (0.31 0.02 0.02) = 0.144% HA PHE 51 - HE1 HIS 80 11.64 +/- 0.95 2.355% * 1.3935% (0.85 0.02 23.68) = 0.044% HA LEU 7 - HE1 HIS 80 12.78 +/- 0.75 0.956% * 0.6056% (0.37 0.02 0.02) = 0.008% Distance limit 4.45 A violated in 8 structures by 1.42 A, kept. Peak 210 (5.65, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 3.45, residual support = 99.8: HA HIS 80 - HE1 HIS 80 5.32 +/- 0.46 100.000% *100.0000% (0.69 3.45 99.78) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 211 (7.00, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.804, support = 3.28, residual support = 99.8: O T HD2 HIS 80 - HE1 HIS 80 4.26 +/- 0.00 92.287% * 99.9414% (0.80 10.0 10.00 3.28 99.78) = 99.995% kept QE PHE 51 - HE1 HIS 80 6.79 +/- 0.94 7.713% * 0.0586% (0.47 1.0 1.00 0.02 23.68) = 0.005% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.45, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.369, support = 0.116, residual support = 112.0: HE21 GLN 49 - HE1 HIS 80 6.37 +/- 2.96 99.997% * 88.5114% (0.37 0.12 112.03) = 100.000% kept HZ2 TRP 117 - HE1 HIS 80 64.46 +/-17.46 0.003% * 11.4886% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 9 structures by 2.54 A, kept. Peak 213 (8.07, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 5.07, residual support = 86.1: HN PHE 91 - QD PHE 91 2.73 +/- 0.60 99.984% * 97.6620% (0.57 5.07 86.09) = 100.000% kept HN ASP- 30 - QD PHE 91 16.72 +/- 3.57 0.005% * 0.6566% (0.97 0.02 0.02) = 0.000% HN LEU 35 - QD PHE 91 15.35 +/- 1.99 0.007% * 0.3312% (0.49 0.02 0.02) = 0.000% HN ASP- 54 - QD PHE 91 22.01 +/- 3.90 0.001% * 0.6436% (0.95 0.02 0.02) = 0.000% HN LEU 71 - QD PHE 91 20.28 +/- 3.94 0.002% * 0.3050% (0.45 0.02 0.02) = 0.000% HN THR 106 - QD PHE 91 30.06 +/- 5.02 0.000% * 0.1696% (0.25 0.02 0.02) = 0.000% HN VAL 114 - QD PHE 91 46.99 +/- 7.35 0.000% * 0.2321% (0.34 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 214 (4.54, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 4.14, residual support = 83.9: HA PHE 91 - QE PHE 91 5.05 +/- 0.53 62.845% * 85.8228% (0.95 1.00 4.25 86.09) = 97.491% kept T HA SER 45 - QE PHE 91 9.27 +/- 4.25 25.481% * 3.9429% (0.92 10.00 0.02 0.02) = 1.816% kept HB THR 10 - QE PHE 91 12.53 +/- 3.82 6.837% * 5.3325% (0.69 1.00 0.36 0.02) = 0.659% kept T HA TYR 100 - QE PHE 91 17.66 +/- 4.95 0.365% * 3.9429% (0.92 10.00 0.02 0.02) = 0.026% HB THR 11 - QE PHE 91 13.42 +/- 4.13 3.921% * 0.0748% (0.18 1.00 0.02 0.02) = 0.005% HA THR 41 - QE PHE 91 13.75 +/- 3.47 0.525% * 0.2247% (0.53 1.00 0.02 0.02) = 0.002% HA LYS+ 20 - QE PHE 91 20.75 +/- 3.73 0.018% * 0.3831% (0.90 1.00 0.02 0.02) = 0.000% HA PRO 23 - QE PHE 91 23.19 +/- 3.58 0.008% * 0.2763% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.04 A, kept. Peak 215 (4.54, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 5.32, residual support = 86.1: HA PHE 91 - QD PHE 91 3.08 +/- 0.58 96.107% * 98.1374% (0.95 5.32 86.09) = 99.989% kept HA SER 45 - QD PHE 91 9.45 +/- 3.73 1.902% * 0.3598% (0.92 0.02 0.02) = 0.007% HB THR 10 - QD PHE 91 12.59 +/- 3.49 1.130% * 0.2678% (0.69 0.02 0.02) = 0.003% HB THR 11 - QD PHE 91 13.26 +/- 3.88 0.763% * 0.0683% (0.18 0.02 0.02) = 0.001% HA THR 41 - QD PHE 91 13.72 +/- 3.23 0.083% * 0.2051% (0.53 0.02 0.02) = 0.000% HA TYR 100 - QD PHE 91 17.35 +/- 4.31 0.011% * 0.3598% (0.92 0.02 0.02) = 0.000% HA LYS+ 20 - QD PHE 91 20.94 +/- 3.25 0.003% * 0.3496% (0.90 0.02 0.02) = 0.000% HA PRO 23 - QD PHE 91 23.53 +/- 2.70 0.001% * 0.2522% (0.65 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.08, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.9, residual support = 86.1: O T HB2 PHE 91 - QD PHE 91 2.45 +/- 0.16 93.866% * 99.7098% (0.73 10.0 10.00 4.90 86.09) = 99.994% kept HD2 ARG+ 47 - QD PHE 91 9.22 +/- 4.77 5.968% * 0.0943% (0.69 1.0 1.00 0.02 0.02) = 0.006% HB2 ASN 12 - QD PHE 91 11.38 +/- 3.20 0.165% * 0.1231% (0.90 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - QD PHE 91 19.82 +/- 2.40 0.000% * 0.0515% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - QD PHE 91 32.91 +/- 5.52 0.000% * 0.0212% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.99, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 4.89, residual support = 86.1: O T HB3 PHE 91 - QD PHE 91 2.45 +/- 0.14 95.544% * 98.6223% (0.61 10.0 10.00 4.89 86.09) = 99.993% kept HD3 ARG+ 47 - QD PHE 91 9.54 +/- 5.04 4.437% * 0.1458% (0.90 1.0 1.00 0.02 0.02) = 0.007% T HB2 TYR 100 - QD PHE 91 18.50 +/- 4.21 0.004% * 0.9206% (0.57 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD PHE 91 12.43 +/- 2.81 0.015% * 0.1501% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - QD PHE 91 20.83 +/- 3.67 0.000% * 0.1612% (0.99 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 219 (3.08, 7.28, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 3.79, residual support = 84.5: HB2 PHE 91 - QE PHE 91 4.47 +/- 0.04 79.453% * 92.1518% (0.73 3.86 86.09) = 98.177% kept HD2 ARG+ 47 - QE PHE 91 9.34 +/- 5.12 19.594% * 6.9101% (0.69 0.31 0.02) = 1.816% kept HB2 ASN 12 - QE PHE 91 11.73 +/- 3.46 0.934% * 0.5898% (0.90 0.02 0.02) = 0.007% HE2 LYS+ 34 - QE PHE 91 19.51 +/- 3.16 0.017% * 0.2468% (0.38 0.02 0.02) = 0.000% HB2 TYR 107 - QE PHE 91 33.25 +/- 5.62 0.002% * 0.1015% (0.15 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.00, 7.28, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.397, support = 3.85, residual support = 83.1: HB3 PHE 91 - QE PHE 91 4.47 +/- 0.04 83.512% * 80.5754% (0.38 3.97 86.09) = 96.556% kept HD3 ARG+ 47 - QE PHE 91 9.73 +/- 5.33 14.457% * 16.4913% (1.00 0.31 0.02) = 3.421% kept HE2 LYS+ 32 - QE PHE 91 12.03 +/- 3.71 1.588% * 0.7846% (0.73 0.02 0.02) = 0.018% HB2 TYR 100 - QE PHE 91 18.80 +/- 4.85 0.403% * 0.8652% (0.80 0.02 0.02) = 0.005% HB2 ASP- 52 - QE PHE 91 20.65 +/- 4.46 0.019% * 1.0428% (0.97 0.02 0.02) = 0.000% HE2 LYS+ 58 - QE PHE 91 20.52 +/- 5.07 0.021% * 0.2406% (0.22 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.57, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 2.69, residual support = 17.5: HB2 ASP- 90 - QE PHE 91 5.90 +/- 1.40 53.906% * 71.3927% (0.22 3.15 21.25) = 82.030% kept HB3 ASP- 93 - QE PHE 91 7.97 +/- 2.98 35.367% * 23.5485% (0.38 0.62 0.15) = 17.752% kept HB3 ASP- 44 - QE PHE 91 12.06 +/- 4.17 6.392% * 1.0723% (0.53 0.02 0.02) = 0.146% HB3 HIS 80 - QE PHE 91 13.89 +/- 4.48 3.800% * 0.6291% (0.31 0.02 0.02) = 0.051% QG MET 18 - QE PHE 91 16.31 +/- 4.18 0.513% * 1.9280% (0.95 0.02 0.02) = 0.021% HB3 TYR 5 - QE PHE 91 21.33 +/- 3.64 0.017% * 1.0723% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 91 24.68 +/- 3.57 0.006% * 0.3569% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.10 A, kept. Peak 222 (2.04, 7.28, 131.79 ppm): 11 chemical-shift based assignments, quality = 0.862, support = 0.544, residual support = 0.439: QG MET 96 - QE PHE 91 10.35 +/- 3.44 29.965% * 33.0609% (0.87 0.54 0.59) = 56.982% kept HB VAL 97 - QE PHE 91 12.24 +/- 4.08 9.405% * 44.1301% (0.80 0.79 0.43) = 23.872% kept HG3 GLN 49 - QE PHE 91 12.49 +/- 4.75 17.665% * 17.6893% (0.98 0.26 0.02) = 17.973% kept HG3 GLU- 60 - QE PHE 91 13.17 +/- 6.54 23.307% * 0.2772% (0.20 0.02 0.02) = 0.372% QB LYS+ 99 - QE PHE 91 14.40 +/- 4.58 6.662% * 0.6818% (0.49 0.02 0.02) = 0.261% QB MET 18 - QE PHE 91 15.45 +/- 3.81 4.978% * 0.9061% (0.65 0.02 0.02) = 0.259% HB2 LEU 31 - QE PHE 91 16.27 +/- 3.76 2.563% * 0.5759% (0.41 0.02 0.02) = 0.085% HB VAL 38 - QE PHE 91 16.19 +/- 3.09 2.412% * 0.5759% (0.41 0.02 0.02) = 0.080% HB ILE 79 - QE PHE 91 16.03 +/- 3.76 2.007% * 0.6818% (0.49 0.02 0.02) = 0.079% HB2 GLN 56 - QE PHE 91 19.19 +/- 5.26 1.032% * 0.6280% (0.45 0.02 0.02) = 0.037% HB VAL 114 - QE PHE 91 48.09 +/- 6.91 0.004% * 0.7930% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 2.90 A, eliminated. Peak unassigned. Peak 223 (1.66, 7.28, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.524, support = 1.33, residual support = 8.39: QD LYS+ 92 - QE PHE 91 5.85 +/- 0.93 63.776% * 85.6436% (0.53 1.34 8.45) = 99.270% kept HB2 ARG+ 47 - QE PHE 91 8.90 +/- 4.61 31.119% * 0.9117% (0.38 0.02 0.02) = 0.516% kept QD LYS+ 99 - QE PHE 91 15.15 +/- 4.66 4.872% * 2.3444% (0.97 0.02 0.02) = 0.208% HB2 LEU 7 - QE PHE 91 17.84 +/- 3.53 0.085% * 2.2425% (0.92 0.02 0.02) = 0.003% HG LEU 7 - QE PHE 91 19.23 +/- 3.62 0.054% * 2.4238% (1.00 0.02 0.02) = 0.002% HD3 LYS+ 34 - QE PHE 91 18.14 +/- 3.04 0.053% * 0.4254% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 34 - QE PHE 91 19.02 +/- 3.22 0.040% * 0.5408% (0.22 0.02 0.02) = 0.000% QB LYS+ 118 - QE PHE 91 50.75 +/- 7.87 0.000% * 2.4238% (1.00 0.02 0.02) = 0.000% QD LYS+ 119 - QE PHE 91 53.05 +/- 8.73 0.000% * 1.6686% (0.69 0.02 0.02) = 0.000% QD LYS+ 120 - QE PHE 91 55.79 +/- 9.62 0.000% * 1.3753% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.07 A, kept. Peak 224 (0.88, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.809, support = 0.413, residual support = 0.0198: QG2 THR 10 - QE PHE 91 9.38 +/- 3.04 69.888% * 82.6988% (0.82 0.42 0.02) = 98.684% kept QG2 VAL 38 - QE PHE 91 14.23 +/- 2.97 7.470% * 4.0472% (0.84 0.02 0.02) = 0.516% kept QD1 LEU 7 - QE PHE 91 15.69 +/- 3.11 4.773% * 3.7030% (0.76 0.02 0.02) = 0.302% QD1 LEU 50 - QE PHE 91 15.28 +/- 3.57 6.360% * 2.5493% (0.53 0.02 0.02) = 0.277% QD2 LEU 37 - QE PHE 91 15.12 +/- 2.80 7.169% * 1.2082% (0.25 0.02 0.02) = 0.148% QD1 LEU 68 - QE PHE 91 16.18 +/- 3.23 4.312% * 0.9589% (0.20 0.02 0.02) = 0.071% QG1 VAL 114 - QE PHE 91 39.95 +/- 5.97 0.028% * 4.8346% (1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 18 structures by 3.92 A, eliminated. Peak unassigned. Peak 225 (0.71, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.438, support = 1.64, residual support = 3.19: QG1 VAL 82 - QE PHE 91 7.74 +/- 3.66 53.939% * 74.5485% (0.45 1.77 3.50) = 91.234% kept QG2 THR 10 - QE PHE 91 9.38 +/- 3.04 23.407% * 14.0419% (0.36 0.42 0.02) = 7.457% kept QG2 ILE 48 - QE PHE 91 11.37 +/- 3.75 9.145% * 4.1895% (0.22 0.20 0.02) = 0.869% kept QD1 LEU 57 - QE PHE 91 11.51 +/- 4.40 7.191% * 1.6880% (0.90 0.02 0.02) = 0.275% QD1 ILE 79 - QE PHE 91 13.00 +/- 3.32 2.294% * 1.6880% (0.90 0.02 0.02) = 0.088% QD2 LEU 35 - QE PHE 91 13.21 +/- 2.62 2.929% * 0.5233% (0.28 0.02 0.02) = 0.035% QG2 VAL 73 - QE PHE 91 15.39 +/- 3.07 0.917% * 1.6327% (0.87 0.02 0.02) = 0.034% QG2 VAL 4 - QE PHE 91 21.73 +/- 2.80 0.178% * 1.6880% (0.90 0.02 0.02) = 0.007% Distance limit 5.28 A violated in 12 structures by 2.04 A, kept. Peak 226 (2.57, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.236, support = 4.43, residual support = 19.3: HB2 ASP- 90 - QD PHE 91 4.67 +/- 0.93 70.109% * 75.4464% (0.22 4.80 21.25) = 90.855% kept HB3 ASP- 93 - QD PHE 91 7.00 +/- 1.73 25.144% * 21.0463% (0.38 0.79 0.15) = 9.090% kept HB3 ASP- 44 - QD PHE 91 12.34 +/- 3.49 2.740% * 0.7435% (0.53 0.02 0.02) = 0.035% HB3 HIS 80 - QD PHE 91 13.95 +/- 3.72 1.642% * 0.4362% (0.31 0.02 0.02) = 0.012% QG MET 18 - QD PHE 91 16.30 +/- 4.09 0.347% * 1.3368% (0.95 0.02 0.02) = 0.008% HB3 TYR 5 - QD PHE 91 21.62 +/- 2.81 0.013% * 0.7435% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - QD PHE 91 24.92 +/- 2.77 0.005% * 0.2475% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.87, 7.18, 131.93 ppm): 11 chemical-shift based assignments, quality = 0.38, support = 0.642, residual support = 1.02: QG1 VAL 84 - QD PHE 91 6.40 +/- 3.34 66.943% * 38.3252% (0.28 0.75 1.30) = 78.556% kept QG2 THR 10 - QD PHE 91 9.44 +/- 2.62 18.117% * 37.0560% (0.78 0.26 0.02) = 20.556% kept QG2 ILE 9 - QD PHE 91 12.38 +/- 2.81 2.134% * 6.7429% (0.25 0.15 0.02) = 0.440% QG2 VAL 39 - QD PHE 91 10.69 +/- 2.23 9.418% * 0.8184% (0.22 0.02 0.02) = 0.236% QD2 LEU 37 - QD PHE 91 15.28 +/- 2.50 1.017% * 2.5249% (0.69 0.02 0.02) = 0.079% QG2 VAL 38 - QD PHE 91 14.28 +/- 2.67 1.106% * 1.3796% (0.38 0.02 0.02) = 0.047% QD1 LEU 50 - QD PHE 91 15.48 +/- 2.91 0.256% * 3.4771% (0.95 0.02 0.02) = 0.027% QD1 ILE 9 - QD PHE 91 14.16 +/- 2.69 0.653% * 1.2538% (0.34 0.02 0.02) = 0.025% QD1 LEU 7 - QD PHE 91 15.91 +/- 2.34 0.203% * 3.6676% (1.00 0.02 0.02) = 0.023% QD1 LEU 68 - QD PHE 91 16.46 +/- 2.47 0.150% * 2.2295% (0.61 0.02 0.02) = 0.010% QG1 VAL 114 - QD PHE 91 39.57 +/- 6.22 0.003% * 2.5249% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.82 A, kept. Peak 228 (0.71, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.44, support = 1.41, residual support = 3.27: QG1 VAL 82 - QD PHE 91 7.75 +/- 2.90 54.902% * 79.4375% (0.45 1.49 3.50) = 93.499% kept QG2 THR 10 - QD PHE 91 9.44 +/- 2.62 25.408% * 10.9001% (0.36 0.26 0.02) = 5.937% kept QD1 LEU 57 - QD PHE 91 11.55 +/- 3.89 6.705% * 2.1351% (0.90 0.02 0.02) = 0.307% QD1 ILE 79 - QD PHE 91 13.27 +/- 2.55 2.061% * 2.1351% (0.90 0.02 0.02) = 0.094% QG2 ILE 48 - QD PHE 91 11.65 +/- 3.06 7.488% * 0.5300% (0.22 0.02 0.02) = 0.085% QG2 VAL 73 - QD PHE 91 15.62 +/- 2.34 0.814% * 2.0651% (0.87 0.02 0.02) = 0.036% QD2 LEU 35 - QD PHE 91 13.41 +/- 2.02 2.476% * 0.6619% (0.28 0.02 0.02) = 0.035% QG2 VAL 4 - QD PHE 91 21.98 +/- 2.12 0.144% * 2.1351% (0.90 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 12 structures by 1.82 A, kept. Peak 229 (2.04, 7.18, 131.93 ppm): 13 chemical-shift based assignments, quality = 0.967, support = 0.575, residual support = 0.473: QG MET 96 - QD PHE 91 9.88 +/- 2.85 28.394% * 33.2743% (0.99 0.55 0.59) = 56.694% kept HB VAL 97 - QD PHE 91 11.56 +/- 3.70 13.022% * 41.7051% (0.97 0.71 0.43) = 32.590% kept HG3 GLN 49 - QD PHE 91 12.55 +/- 3.94 7.887% * 19.4437% (0.98 0.33 0.02) = 9.202% kept HG3 GLU- 60 - QD PHE 91 13.35 +/- 6.17 18.151% * 0.4562% (0.38 0.02 0.02) = 0.497% QB MET 18 - QD PHE 91 15.49 +/- 3.58 5.361% * 1.0544% (0.87 0.02 0.02) = 0.339% QB LYS+ 99 - QD PHE 91 13.96 +/- 4.24 5.259% * 0.8826% (0.73 0.02 0.02) = 0.279% HG3 MET 46 - QD PHE 91 10.99 +/- 2.47 16.131% * 0.2706% (0.22 0.02 0.02) = 0.262% HB ILE 79 - QD PHE 91 16.28 +/- 2.79 1.207% * 0.8826% (0.73 0.02 0.02) = 0.064% HB VAL 38 - QD PHE 91 16.32 +/- 2.57 1.847% * 0.2706% (0.22 0.02 0.02) = 0.030% HB2 LEU 31 - QD PHE 91 16.66 +/- 2.84 1.226% * 0.2706% (0.22 0.02 0.02) = 0.020% HB2 GLN 56 - QD PHE 91 19.23 +/- 4.65 0.775% * 0.3031% (0.25 0.02 0.02) = 0.014% HB3 LYS+ 34 - QD PHE 91 17.67 +/- 2.14 0.738% * 0.2129% (0.18 0.02 0.02) = 0.009% HB VAL 114 - QD PHE 91 47.63 +/- 7.21 0.003% * 0.9733% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 14 structures by 2.82 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 230 (1.86, 7.18, 131.93 ppm): 12 chemical-shift based assignments, quality = 0.474, support = 1.37, residual support = 2.12: QB GLU- 89 - QD PHE 91 4.85 +/- 1.53 70.333% * 29.1719% (0.41 1.35 1.85) = 78.820% kept HB VAL 82 - QD PHE 91 10.02 +/- 3.21 8.171% * 60.4237% (0.73 1.58 3.50) = 18.967% kept QB GLU- 98 - QD PHE 91 11.99 +/- 3.88 10.774% * 4.6155% (0.65 0.14 0.02) = 1.910% kept HG3 PRO 17 - QD PHE 91 16.68 +/- 5.00 4.402% * 0.8027% (0.76 0.02 0.02) = 0.136% QB GLU- 60 - QD PHE 91 12.74 +/- 5.30 3.088% * 0.9936% (0.95 0.02 0.02) = 0.118% QB GLU- 101 - QD PHE 91 17.03 +/- 4.60 2.302% * 0.2920% (0.28 0.02 0.02) = 0.026% QB LYS+ 32 - QD PHE 91 11.50 +/- 2.26 0.513% * 0.7627% (0.73 0.02 0.02) = 0.015% HB VAL 39 - QD PHE 91 13.42 +/- 2.50 0.320% * 0.5113% (0.49 0.02 0.02) = 0.006% HB2 LYS+ 58 - QD PHE 91 18.85 +/- 4.07 0.029% * 1.0411% (0.99 0.02 0.02) = 0.001% HB2 LEU 50 - QD PHE 91 16.45 +/- 3.29 0.058% * 0.2079% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 69 - QD PHE 91 23.68 +/- 3.58 0.005% * 0.9696% (0.92 0.02 0.02) = 0.000% HG3 GLU- 3 - QD PHE 91 25.74 +/- 2.88 0.003% * 0.2079% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 231 (1.86, 7.28, 131.79 ppm): 12 chemical-shift based assignments, quality = 0.527, support = 1.17, residual support = 2.39: QB GLU- 89 - QE PHE 91 5.66 +/- 1.83 56.104% * 27.3406% (0.41 1.10 1.85) = 61.315% kept HB VAL 82 - QE PHE 91 10.04 +/- 4.07 14.634% * 61.3680% (0.73 1.39 3.50) = 35.899% kept QB GLU- 98 - QE PHE 91 12.26 +/- 4.64 11.877% * 4.6015% (0.65 0.12 0.02) = 2.185% kept QB GLU- 60 - QE PHE 91 12.52 +/- 5.81 5.133% * 1.1483% (0.95 0.02 0.02) = 0.236% HG3 PRO 17 - QE PHE 91 16.70 +/- 5.38 5.024% * 0.9277% (0.76 0.02 0.02) = 0.186% QB LYS+ 32 - QE PHE 91 11.15 +/- 3.14 3.591% * 0.8815% (0.73 0.02 0.02) = 0.127% QB GLU- 101 - QE PHE 91 17.29 +/- 5.23 3.187% * 0.3375% (0.28 0.02 0.02) = 0.043% HB VAL 39 - QE PHE 91 13.43 +/- 2.92 0.281% * 0.5909% (0.49 0.02 0.02) = 0.007% HB2 LYS+ 58 - QE PHE 91 18.64 +/- 4.82 0.046% * 1.2031% (0.99 0.02 0.02) = 0.002% HB2 LEU 50 - QE PHE 91 16.23 +/- 4.06 0.107% * 0.2402% (0.20 0.02 0.02) = 0.001% HB2 LYS+ 69 - QE PHE 91 23.34 +/- 4.20 0.011% * 1.1206% (0.92 0.02 0.02) = 0.000% HG3 GLU- 3 - QE PHE 91 25.41 +/- 3.65 0.005% * 0.2402% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.16 A, kept. Peak 232 (1.47, 7.18, 131.93 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 0.02, residual support = 0.02: HG12 ILE 79 - QD PHE 91 16.74 +/- 3.05 12.444% * 27.6715% (1.00 0.02 0.02) = 28.757% kept HB3 LYS+ 58 - QD PHE 91 18.23 +/- 3.94 10.459% * 27.3208% (0.99 0.02 0.02) = 23.863% kept QG LYS+ 33 - QD PHE 91 13.89 +/- 2.97 45.688% * 4.2791% (0.15 0.02 0.02) = 16.327% kept HG13 ILE 9 - QD PHE 91 16.14 +/- 3.10 18.398% * 10.4085% (0.38 0.02 0.02) = 15.992% kept HG2 ARG+ 78 - QD PHE 91 18.02 +/- 3.42 11.590% * 13.4991% (0.49 0.02 0.02) = 13.066% kept HB2 LYS+ 21 - QD PHE 91 23.78 +/- 2.87 1.420% * 16.8210% (0.61 0.02 0.02) = 1.995% kept Distance limit 5.50 A violated in 20 structures by 5.84 A, eliminated. Peak unassigned. Peak 233 (2.26, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 0.731, residual support = 1.25: HB VAL 84 - QD PHE 91 7.52 +/- 3.82 74.857% * 71.9516% (1.00 0.75 1.30) = 96.281% kept HB2 GLN 49 - QD PHE 91 13.18 +/- 3.55 8.075% * 24.2306% (0.98 0.26 0.02) = 3.498% kept HG2 GLU- 19 - QD PHE 91 20.33 +/- 4.20 4.363% * 1.5364% (0.80 0.02 0.02) = 0.120% HG2 MET 46 - QD PHE 91 11.01 +/- 2.49 12.156% * 0.3797% (0.20 0.02 0.02) = 0.083% HB3 TYR 22 - QD PHE 91 19.84 +/- 2.60 0.549% * 1.9017% (0.99 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 10 structures by 2.32 A, kept. Peak 234 (4.20, 7.18, 131.93 ppm): 9 chemical-shift based assignments, quality = 0.827, support = 1.88, residual support = 8.12: HA LYS+ 92 - QD PHE 91 5.10 +/- 0.71 80.184% * 67.7290% (0.84 1.93 8.45) = 96.101% kept HA THR 85 - QD PHE 91 8.46 +/- 2.84 11.690% * 12.6911% (0.69 0.44 0.02) = 2.625% kept HB THR 85 - QD PHE 91 9.55 +/- 3.06 4.302% * 16.1115% (0.49 0.79 0.02) = 1.226% kept HA LYS+ 99 - QD PHE 91 15.35 +/- 4.69 3.803% * 0.7014% (0.84 0.02 0.02) = 0.047% HA1 GLY 76 - QD PHE 91 23.72 +/- 3.11 0.012% * 0.7752% (0.92 0.02 0.02) = 0.000% HA THR 2 - QD PHE 91 28.63 +/- 3.00 0.003% * 0.7944% (0.95 0.02 0.02) = 0.000% HB THR 2 - QD PHE 91 30.22 +/- 3.02 0.002% * 0.7014% (0.84 0.02 0.02) = 0.000% HA GLU- 3 - QD PHE 91 26.89 +/- 2.86 0.004% * 0.2094% (0.25 0.02 0.02) = 0.000% HA ALA 116 - QD PHE 91 52.10 +/- 8.44 0.000% * 0.2865% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 235 (4.42, 6.78, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.965, support = 2.49, residual support = 77.6: HA TYR 107 - QE TYR 107 4.57 +/- 0.10 92.139% * 94.1310% (0.97 2.49 77.65) = 99.971% kept HA SER 103 - QE TYR 100 9.85 +/- 2.62 7.074% * 0.3162% (0.40 0.02 0.02) = 0.026% HA SER 103 - QE TYR 107 14.20 +/- 1.97 0.174% * 0.7692% (0.98 0.02 0.02) = 0.002% HB THR 42 - QE TYR 100 18.81 +/- 5.83 0.196% * 0.3113% (0.40 0.02 0.02) = 0.001% HA SER 113 - QE TYR 107 15.97 +/- 1.76 0.065% * 0.7847% (1.00 0.02 0.02) = 0.001% HA ASP- 30 - QE TYR 100 20.52 +/- 6.85 0.240% * 0.0498% (0.06 0.02 0.02) = 0.000% HA TYR 107 - QE TYR 100 19.85 +/- 3.02 0.023% * 0.3113% (0.40 0.02 0.02) = 0.000% HA TYR 77 - QE TYR 100 27.64 +/- 6.89 0.042% * 0.0996% (0.13 0.02 0.02) = 0.000% HA GLN 56 - QE TYR 107 42.07 +/-11.38 0.004% * 0.5390% (0.69 0.02 0.02) = 0.000% HA ASP- 70 - QE TYR 107 40.27 +/- 9.17 0.013% * 0.1553% (0.20 0.02 0.02) = 0.000% HA GLN 56 - QE TYR 100 28.95 +/- 6.16 0.008% * 0.2216% (0.28 0.02 0.02) = 0.000% HB THR 42 - QE TYR 107 32.90 +/- 6.53 0.002% * 0.7573% (0.97 0.02 0.02) = 0.000% HA1 GLY 59 - QE TYR 107 39.82 +/- 8.96 0.002% * 0.5698% (0.73 0.02 0.02) = 0.000% HA1 GLY 59 - QE TYR 100 26.09 +/- 4.71 0.005% * 0.2342% (0.30 0.02 0.02) = 0.000% HA TYR 77 - QE TYR 107 40.25 +/-12.07 0.005% * 0.2422% (0.31 0.02 0.02) = 0.000% HA ASP- 70 - QE TYR 100 27.76 +/- 6.59 0.005% * 0.0638% (0.08 0.02 0.02) = 0.000% HA SER 113 - QE TYR 100 34.60 +/- 3.35 0.001% * 0.3226% (0.41 0.02 0.02) = 0.000% HA ASP- 30 - QE TYR 107 34.02 +/- 6.43 0.001% * 0.1211% (0.15 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.61, 7.19, 127.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 0.987, residual support = 7.53: HA TRP 117 - HD1 TRP 117 3.45 +/- 0.93 99.979% * 96.8483% (1.00 0.99 7.53) = 100.000% kept HA ASP- 112 - HD1 TRP 117 16.67 +/- 2.17 0.020% * 0.6693% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HD1 TRP 117 35.31 +/- 4.38 0.000% * 0.6693% (0.34 0.02 0.02) = 0.000% HA THR 42 - HD1 TRP 117 59.97 +/-11.65 0.000% * 1.4248% (0.73 0.02 0.02) = 0.000% HA ASP- 15 - HD1 TRP 117 63.24 +/-17.03 0.000% * 0.3883% (0.20 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 237 (3.21, 7.19, 127.34 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.55, residual support = 7.53: O QB TRP 117 - HD1 TRP 117 2.90 +/- 0.19 100.000% *100.0000% (0.90 10.0 1.55 7.53) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.14, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.551, support = 1.71, residual support = 19.6: QG2 THR 14 - QE PHE 16 3.61 +/- 0.77 97.914% * 15.7529% (0.53 1.00 1.81 21.31) = 91.789% kept T QG2 THR 10 - QE PHE 16 8.09 +/- 1.51 1.696% * 81.1743% (0.83 10.00 0.59 0.02) = 8.193% kept T HG3 ARG+ 78 - QE PHE 16 12.62 +/- 1.48 0.127% * 2.1455% (0.65 10.00 0.02 0.02) = 0.016% HB3 LYS+ 20 - QE PHE 16 10.81 +/- 0.46 0.236% * 0.1131% (0.34 1.00 0.02 0.02) = 0.002% HB3 LEU 68 - QE PHE 16 19.37 +/- 0.73 0.007% * 0.2145% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QE PHE 16 20.13 +/- 1.05 0.007% * 0.1614% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 57 - QE PHE 16 20.12 +/- 2.34 0.007% * 0.1024% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE PHE 16 22.58 +/- 0.97 0.003% * 0.1745% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QE PHE 16 35.65 +/-11.37 0.002% * 0.1614% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 98 with multiple volume contributions : 92 eliminated by violation filter : 18 Peaks: selected : 220 without assignment : 30 with assignment : 190 with unique assignment : 114 with multiple assignment : 76 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 169 Atoms with eliminated volume contribution > 2.5: QD PHE 16 3.0 QD TYR 77 3.0 QE TYR 77 4.0