- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 violation=1.5 Peak 2 (9.32, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (9.05, 1.10, 22.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (8.81, -0.03, 22.36 ppm): 4 chemical-shift based assignments, quality = 0.0835, support = 0.957, residual support = 2.41: HN SER 69 - QD1 LEU 74 6.64 +/- 2.00 53.637% * 74.9845% (0.06 1.05 2.65) = 91.055% kept HN LYS+ 32 - QD1 LEU 74 8.79 +/- 2.05 29.027% * 8.7600% (0.35 0.02 0.02) = 5.757% kept HN ASN 57 - QD1 LEU 74 15.46 +/- 3.74 8.624% * 9.1785% (0.37 0.02 0.02) = 1.792% kept HN LYS+ 60 - QD1 LEU 74 13.92 +/- 3.13 8.712% * 7.0771% (0.29 0.02 0.02) = 1.396% kept Distance limit 5.50 A violated in 5 structures by 0.95 A, kept. Not enough quality. Peak unassigned. Peak 5 (8.60, 1.38, 22.40 ppm): 4 chemical-shift based assignments, quality = 0.562, support = 2.28, residual support = 7.67: HN THR 39 - QG2 THR 39 2.56 +/- 0.72 95.099% * 97.1341% (0.56 2.28 7.67) = 99.936% kept HN LYS+ 20 - QG2 THR 39 10.98 +/- 2.22 3.221% * 1.5072% (0.99 0.02 0.02) = 0.053% HN VAL 73 - QG2 THR 39 13.32 +/- 3.51 1.386% * 0.5657% (0.37 0.02 0.02) = 0.008% HN VAL 80 - QG2 THR 39 20.89 +/- 4.30 0.295% * 0.7930% (0.52 0.02 0.02) = 0.003% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 6 (8.47, -0.03, 22.34 ppm): 5 chemical-shift based assignments, quality = 0.215, support = 5.28, residual support = 97.4: HN LEU 74 - QD1 LEU 74 2.50 +/- 0.88 60.990% * 79.8096% (0.21 5.65 104.55) = 92.632% kept HN GLU- 18 - QD1 LEU 74 5.84 +/- 2.30 24.249% * 13.4650% (0.24 0.83 9.11) = 6.214% kept HN GLY 92 - QD1 LEU 74 7.38 +/- 3.26 10.202% * 5.7169% (0.39 0.22 0.02) = 1.110% kept HN GLU- 107 - QD1 LEU 74 10.49 +/- 2.81 3.008% * 0.5266% (0.39 0.02 0.02) = 0.030% HN LYS+ 113 - QD1 LEU 74 10.96 +/- 2.24 1.550% * 0.4818% (0.36 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (7.21, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (7.07, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.292, support = 3.61, residual support = 21.1: T QD TYR 83 - QD1 LEU 74 6.77 +/- 2.59 52.795% * 98.8457% (0.29 10.00 3.64 21.35) = 98.967% kept QE PHE 21 - QD1 LEU 74 7.20 +/- 2.54 47.205% * 1.1543% (0.09 1.00 0.75 1.93) = 1.033% kept Distance limit 5.50 A violated in 3 structures by 0.58 A, kept. Peak 11 (7.02, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (6.90, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (6.73, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.84, 4.05, 63.83 ppm): 8 chemical-shift based assignments, quality = 0.21, support = 0.0573, residual support = 0.02: HA ASN 89 - HB2 SER 49 17.73 +/- 3.97 10.427% * 41.8311% (0.16 0.11 0.02) = 40.600% kept HA MET 97 - HB2 SER 49 17.48 +/- 2.78 9.135% * 21.9238% (0.46 0.02 0.02) = 18.642% kept HA MET 97 - HB3 SER 77 13.30 +/- 3.46 17.197% * 10.2406% (0.22 0.02 0.02) = 16.393% kept HA ASN 89 - HB3 SER 77 13.11 +/- 2.39 18.833% * 3.4940% (0.07 0.02 0.02) = 6.125% kept HA GLU- 107 - HB3 SER 77 16.84 +/- 4.94 14.731% * 4.2101% (0.09 0.02 0.02) = 5.773% kept HA THR 95 - HB3 SER 77 13.22 +/- 4.09 19.758% * 2.9569% (0.06 0.02 0.02) = 5.438% kept HA GLU- 107 - HB2 SER 49 23.45 +/- 5.22 4.741% * 9.0132% (0.19 0.02 0.02) = 3.978% kept HA THR 95 - HB2 SER 49 20.50 +/- 2.90 5.179% * 6.3303% (0.13 0.02 0.02) = 3.052% kept Distance limit 5.50 A violated in 17 structures by 3.75 A, eliminated. Peak unassigned. Peak 15 (4.83, 3.86, 63.83 ppm): 9 chemical-shift based assignments, quality = 0.0564, support = 3.63, residual support = 21.1: HA ASN 89 - HB3 SER 88 4.33 +/- 0.47 61.836% * 83.4719% (0.05 3.70 21.54) = 98.155% kept HA GLU- 107 - HB3 SER 88 11.13 +/- 3.72 13.504% * 4.2311% (0.11 0.09 0.02) = 1.087% kept HA MET 97 - HA VAL 125 24.45 +/- 9.13 2.830% * 5.0985% (0.60 0.02 0.02) = 0.274% kept HA GLU- 107 - HA VAL 125 20.92 +/- 7.62 3.253% * 2.7366% (0.32 0.02 0.02) = 0.169% kept HA MET 97 - HB3 SER 88 15.11 +/- 3.40 4.902% * 1.7799% (0.21 0.02 0.02) = 0.166% kept HA MET 97 - HB3 SER 77 13.30 +/- 3.46 5.215% * 0.7751% (0.09 0.02 0.02) = 0.077% HA GLU- 107 - HB3 SER 77 16.84 +/- 4.94 3.959% * 0.4160% (0.05 0.02 0.02) = 0.031% HA ASN 89 - HA VAL 125 19.85 +/- 5.06 1.144% * 1.2940% (0.15 0.02 0.02) = 0.028% HA ASN 89 - HB3 SER 77 13.11 +/- 2.39 3.357% * 0.1967% (0.02 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 16 (4.79, 1.38, 22.41 ppm): 5 chemical-shift based assignments, quality = 0.804, support = 0.02, residual support = 0.02: HA LYS+ 113 - QG2 THR 39 18.22 +/- 3.65 19.884% * 30.6617% (0.98 0.02 0.02) = 31.632% kept HA PRO 116 - QG2 THR 39 18.88 +/- 4.38 18.109% * 29.0693% (0.93 0.02 0.02) = 27.311% kept HA ASP- 115 - QG2 THR 39 18.09 +/- 3.40 18.070% * 25.6678% (0.82 0.02 0.02) = 24.064% kept HA ASN 89 - QG2 THR 39 15.38 +/- 2.87 29.327% * 7.7597% (0.25 0.02 0.02) = 11.807% kept HA GLU- 107 - QG2 THR 39 20.38 +/- 3.87 14.609% * 6.8416% (0.22 0.02 0.02) = 5.186% kept Distance limit 4.68 A violated in 19 structures by 7.98 A, eliminated. Peak unassigned. Peak 17 (4.80, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.52, 1.38, 22.37 ppm): 18 chemical-shift based assignments, quality = 0.156, support = 2.88, residual support = 36.0: O HA LYS+ 78 - HG2 LYS+ 78 2.94 +/- 0.50 51.304% * 90.7332% (0.16 10.0 2.86 36.15) = 97.400% kept HA THR 79 - HG2 LYS+ 78 4.13 +/- 0.50 23.164% * 4.7106% (0.05 1.0 3.60 32.23) = 2.283% kept HA SER 77 - HG2 LYS+ 78 6.74 +/- 0.48 5.080% * 2.1715% (0.03 1.0 2.33 13.07) = 0.231% kept HB THR 46 - QG2 THR 39 8.23 +/- 2.60 9.363% * 0.2989% (0.52 1.0 0.02 0.02) = 0.059% HA VAL 73 - QG2 THR 39 13.31 +/- 3.55 2.220% * 0.1703% (0.30 1.0 0.02 0.02) = 0.008% HA LEU 17 - QG2 THR 39 12.29 +/- 2.78 1.252% * 0.1753% (0.31 1.0 0.02 0.02) = 0.005% HA ASN 89 - QG2 THR 39 15.38 +/- 2.87 0.572% * 0.3234% (0.57 1.0 0.02 0.02) = 0.004% HA LYS+ 78 - QG2 THR 39 19.97 +/- 3.96 0.278% * 0.5482% (0.96 1.0 0.02 0.02) = 0.003% HA LYS+ 55 - QG2 THR 39 15.43 +/- 2.72 0.466% * 0.2989% (0.52 1.0 0.02 0.02) = 0.003% HA SER 77 - QG2 THR 39 18.58 +/- 4.41 0.375% * 0.1124% (0.20 1.0 0.02 0.02) = 0.001% HA THR 79 - QG2 THR 39 20.68 +/- 4.22 0.244% * 0.1579% (0.28 1.0 0.02 0.02) = 0.001% HA CYS 123 - HG2 LYS+ 78 20.26 +/- 9.21 2.185% * 0.0127% (0.02 1.0 0.02 0.02) = 0.001% HA LEU 17 - HG2 LYS+ 78 16.80 +/- 4.47 0.947% * 0.0290% (0.05 1.0 0.02 0.02) = 0.001% HA ASN 89 - HG2 LYS+ 78 14.70 +/- 2.18 0.512% * 0.0535% (0.09 1.0 0.02 0.02) = 0.001% HA CYS 123 - QG2 THR 39 21.12 +/- 5.77 0.335% * 0.0769% (0.13 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HG2 LYS+ 78 25.86 +/- 5.67 0.521% * 0.0495% (0.09 1.0 0.02 0.02) = 0.001% HA VAL 73 - HG2 LYS+ 78 12.92 +/- 2.04 0.843% * 0.0282% (0.05 1.0 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 78 22.93 +/- 4.99 0.339% * 0.0495% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 20 (4.44, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.38, 3.90, 63.86 ppm): 44 chemical-shift based assignments, quality = 0.0334, support = 2.81, residual support = 19.4: O T HA SER 88 - HB3 SER 88 2.77 +/- 0.24 51.302% * 51.3689% (0.03 10.0 10.00 2.76 19.42) = 91.978% kept HA ASN 89 - HB3 SER 88 4.33 +/- 0.47 16.196% * 12.8693% (0.04 1.0 1.00 3.70 21.54) = 7.274% kept HA2 GLY 26 - HB3 SER 88 15.13 +/- 4.64 1.087% * 3.3767% (0.04 1.0 1.00 1.08 0.02) = 0.128% kept T HA SER 88 - HB3 SER 77 16.04 +/- 3.42 1.055% * 2.7578% (0.18 1.0 10.00 0.02 0.02) = 0.102% kept HA VAL 73 - HB2 SER 77 10.51 +/- 2.28 2.213% * 1.0858% (0.69 1.0 1.00 0.02 0.02) = 0.084% T HA SER 88 - HA VAL 125 19.85 +/- 5.21 0.277% * 6.3280% (0.40 1.0 10.00 0.02 0.02) = 0.061% HA VAL 73 - HB3 SER 77 9.82 +/- 2.15 2.819% * 0.4852% (0.31 1.0 1.00 0.02 0.02) = 0.048% HA LYS+ 117 - HB2 SER 77 17.62 +/- 5.80 1.604% * 0.6172% (0.39 1.0 1.00 0.02 0.02) = 0.035% HA LYS+ 117 - HB3 SER 77 17.23 +/- 5.72 3.538% * 0.2758% (0.18 1.0 1.00 0.02 0.02) = 0.034% HA SER 88 - HB2 SER 77 16.61 +/- 3.62 1.007% * 0.6172% (0.39 1.0 1.00 0.02 0.02) = 0.022% HA VAL 73 - HA VAL 125 21.70 +/- 6.98 0.481% * 1.1132% (0.71 1.0 1.00 0.02 0.02) = 0.019% HA ASN 57 - HA VAL 125 27.31 +/- 9.78 0.470% * 1.1152% (0.71 1.0 1.00 0.02 0.02) = 0.018% HA ASN 89 - HB2 SER 77 13.74 +/- 2.47 0.615% * 0.8369% (0.53 1.0 1.00 0.02 0.02) = 0.018% HA ALA 37 - HB2 SER 77 21.99 +/- 5.68 0.467% * 1.0902% (0.69 1.0 1.00 0.02 0.02) = 0.018% HA LYS+ 117 - HA VAL 125 17.32 +/- 4.66 0.647% * 0.6328% (0.40 1.0 1.00 0.02 0.02) = 0.014% HA ALA 37 - HB3 SER 77 21.32 +/- 5.65 0.648% * 0.4871% (0.31 1.0 1.00 0.02 0.02) = 0.011% HA TRP 51 - HA VAL 125 24.54 +/- 8.47 0.314% * 1.0024% (0.64 1.0 1.00 0.02 0.02) = 0.011% HA THR 38 - HB2 SER 77 20.82 +/- 4.86 0.256% * 1.0313% (0.65 1.0 1.00 0.02 0.02) = 0.009% HA ASN 89 - HB3 SER 77 13.11 +/- 2.39 0.706% * 0.3739% (0.24 1.0 1.00 0.02 0.02) = 0.009% HA ASN 89 - HA VAL 125 19.85 +/- 5.06 0.294% * 0.8580% (0.54 1.0 1.00 0.02 0.02) = 0.009% HA LYS+ 117 - HB3 SER 88 10.88 +/- 3.04 4.667% * 0.0514% (0.03 1.0 1.00 0.02 0.02) = 0.008% HA VAL 73 - HB3 SER 88 10.51 +/- 2.81 2.575% * 0.0904% (0.06 1.0 1.00 0.02 0.02) = 0.008% HA ALA 37 - HA VAL 125 28.66 +/- 8.38 0.208% * 1.1177% (0.71 1.0 1.00 0.02 0.02) = 0.008% HA ASN 57 - HB2 SER 77 26.19 +/- 5.56 0.184% * 1.0878% (0.69 1.0 1.00 0.02 0.02) = 0.007% HA THR 38 - HA VAL 125 27.41 +/- 8.22 0.186% * 1.0573% (0.67 1.0 1.00 0.02 0.02) = 0.007% HA2 GLY 26 - HA VAL 125 23.85 +/- 7.23 0.237% * 0.7678% (0.49 1.0 1.00 0.02 0.02) = 0.006% HA LYS+ 60 - HA VAL 125 28.22 +/- 8.19 0.143% * 1.1078% (0.70 1.0 1.00 0.02 0.02) = 0.006% HA2 GLY 26 - HB2 SER 77 20.02 +/- 3.68 0.204% * 0.7489% (0.48 1.0 1.00 0.02 0.02) = 0.005% HA LYS+ 60 - HB2 SER 77 23.90 +/- 4.51 0.137% * 1.0805% (0.69 1.0 1.00 0.02 0.02) = 0.005% HA TRP 51 - HB2 SER 77 23.51 +/- 4.33 0.151% * 0.9777% (0.62 1.0 1.00 0.02 0.02) = 0.005% HA THR 38 - HB3 SER 77 20.10 +/- 4.97 0.311% * 0.4608% (0.29 1.0 1.00 0.02 0.02) = 0.005% HA ASN 57 - HB3 SER 77 25.64 +/- 5.64 0.233% * 0.4860% (0.31 1.0 1.00 0.02 0.02) = 0.004% HA1 GLY 26 - HA VAL 125 24.09 +/- 7.57 0.234% * 0.3813% (0.24 1.0 1.00 0.02 0.02) = 0.003% HA ASN 57 - HB3 SER 88 18.11 +/- 6.52 0.924% * 0.0905% (0.06 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 26 - HB2 SER 77 20.27 +/- 4.13 0.211% * 0.3719% (0.24 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 60 - HB3 SER 77 23.29 +/- 4.78 0.161% * 0.4828% (0.31 1.0 1.00 0.02 0.02) = 0.003% HA TRP 51 - HB3 SER 77 22.83 +/- 4.12 0.177% * 0.4369% (0.28 1.0 1.00 0.02 0.02) = 0.003% HA2 GLY 26 - HB3 SER 77 19.48 +/- 3.22 0.199% * 0.3346% (0.21 1.0 1.00 0.02 0.02) = 0.002% HA TRP 51 - HB3 SER 88 15.60 +/- 4.91 0.727% * 0.0814% (0.05 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 26 - HB3 SER 77 19.74 +/- 3.67 0.204% * 0.1662% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 60 - HB3 SER 88 18.45 +/- 4.92 0.366% * 0.0899% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - HB3 SER 88 15.95 +/- 4.74 0.936% * 0.0309% (0.02 1.0 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB3 SER 88 19.18 +/- 4.99 0.309% * 0.0907% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA THR 38 - HB3 SER 88 18.06 +/- 4.69 0.319% * 0.0858% (0.05 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.10, 1.54, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.05, 4.06, 63.78 ppm): 2 diagonal assignments: HB2 SER 49 - HB2 SER 49 (0.65) kept HB3 SER 77 - HB3 SER 77 (0.10) kept Peak 29 (4.02, 1.38, 22.37 ppm): 12 chemical-shift based assignments, quality = 0.435, support = 1.04, residual support = 7.82: O HB THR 39 - QG2 THR 39 2.17 +/- 0.01 75.513% * 59.5357% (0.41 10.0 1.00 1.00 7.67) = 95.495% kept HB THR 38 - QG2 THR 39 5.63 +/- 0.62 4.928% * 34.1070% (0.99 1.0 1.00 2.38 13.48) = 3.570% kept T HA LYS+ 44 - QG2 THR 39 7.75 +/- 1.73 13.365% * 2.8024% (0.96 1.0 10.00 0.02 0.02) = 0.796% kept HB3 SER 77 - HG2 LYS+ 78 7.00 +/- 0.80 2.630% * 2.3804% (0.13 1.0 1.00 1.26 13.07) = 0.133% kept HA ASN 89 - QG2 THR 39 15.38 +/- 2.87 0.328% * 0.2886% (0.99 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 77 - QG2 THR 39 17.76 +/- 4.57 0.335% * 0.2246% (0.77 1.0 1.00 0.02 0.02) = 0.002% T HA LYS+ 44 - HG2 LYS+ 78 21.85 +/- 3.52 0.102% * 0.4696% (0.16 1.0 10.00 0.02 0.02) = 0.001% HB3 SER 85 - HG2 LYS+ 78 13.22 +/- 2.57 1.944% * 0.0108% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 39 17.46 +/- 3.73 0.295% * 0.0645% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG2 LYS+ 78 14.70 +/- 2.18 0.319% * 0.0484% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 38 - HG2 LYS+ 78 21.91 +/- 4.67 0.156% * 0.0481% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 39 - HG2 LYS+ 78 24.10 +/- 4.77 0.084% * 0.0200% (0.07 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 30 (3.95, -0.03, 22.35 ppm): 10 chemical-shift based assignments, quality = 0.236, support = 3.24, residual support = 76.4: HA LEU 74 - QD1 LEU 74 2.83 +/- 0.63 52.123% * 33.8976% (0.18 3.87 104.55) = 71.804% kept HA ASN 89 - QD1 LEU 74 5.93 +/- 2.84 16.142% * 33.6851% (0.39 1.78 5.77) = 22.097% kept HA LYS+ 44 - QD1 LEU 74 10.05 +/- 2.78 4.708% * 26.0894% (0.38 1.40 1.29) = 4.992% kept HA ALA 93 - QD1 LEU 74 8.40 +/- 3.18 4.715% * 2.8133% (0.24 0.24 0.02) = 0.539% kept HB THR 96 - QD1 LEU 74 8.10 +/- 2.89 8.150% * 0.9869% (0.15 0.13 0.32) = 0.327% kept HA ILE 48 - QD1 LEU 74 11.89 +/- 2.46 1.708% * 1.3122% (0.07 0.39 0.02) = 0.091% HB3 SER 77 - QD1 LEU 74 8.36 +/- 1.28 3.754% * 0.3350% (0.34 0.02 0.02) = 0.051% HB3 CYS 121 - QD1 LEU 74 13.38 +/- 5.73 4.093% * 0.2214% (0.23 0.02 1.33) = 0.037% HA1 GLY 114 - QD1 LEU 74 10.14 +/- 2.45 2.316% * 0.3903% (0.40 0.02 0.02) = 0.037% HA VAL 122 - QD1 LEU 74 14.08 +/- 5.30 2.290% * 0.2687% (0.28 0.02 1.81) = 0.025% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.88, 4.05, 63.82 ppm): 1 diagonal assignment: HB3 SER 77 - HB3 SER 77 (0.08) kept Peak 34 (3.86, 3.85, 63.84 ppm): 2 diagonal assignments: HA VAL 125 - HA VAL 125 (0.24) kept HB3 SER 88 - HB3 SER 88 (0.24) kept Peak 35 (3.87, 3.49, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (3.75, 3.72, 63.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (3.59, 3.87, 63.87 ppm): 20 chemical-shift based assignments, quality = 0.127, support = 3.1, residual support = 16.0: HA ASN 89 - HB3 SER 88 4.33 +/- 0.47 33.263% * 59.8113% (0.12 3.70 21.54) = 73.824% kept HD2 PRO 104 - HB3 SER 88 5.34 +/- 1.31 23.147% * 29.9034% (0.15 1.47 0.49) = 25.684% kept HA ILE 48 - HA VAL 125 25.34 +/- 7.99 0.873% * 1.9471% (0.72 0.02 0.02) = 0.063% HD2 PRO 104 - HA VAL 125 19.79 +/- 5.12 0.854% * 1.7892% (0.66 0.02 0.02) = 0.057% HD2 PRO 31 - HB3 SER 88 12.58 +/- 3.47 4.810% * 0.2955% (0.11 0.02 0.02) = 0.053% HD2 PRO 104 - HB3 SER 77 12.37 +/- 2.39 3.252% * 0.3253% (0.12 0.02 0.02) = 0.039% HD2 PRO 31 - HA VAL 125 23.78 +/- 7.34 0.802% * 1.2963% (0.48 0.02 0.02) = 0.039% HD2 PRO 104 - HB2 SER 77 13.05 +/- 2.62 2.910% * 0.3410% (0.13 0.02 0.02) = 0.037% HA ASN 89 - HA VAL 125 19.85 +/- 5.06 0.671% * 1.4198% (0.52 0.02 0.02) = 0.035% HD2 PRO 112 - HB3 SER 88 11.03 +/- 3.12 8.814% * 0.0984% (0.04 0.02 0.02) = 0.032% HA ASN 89 - HB3 SER 77 13.11 +/- 2.39 2.451% * 0.2581% (0.10 0.02 0.02) = 0.023% HA ASN 89 - HB2 SER 77 13.74 +/- 2.47 2.083% * 0.2706% (0.10 0.02 0.02) = 0.021% HD2 PRO 112 - HB3 SER 77 17.78 +/- 4.40 7.122% * 0.0784% (0.03 0.02 0.02) = 0.021% HA ILE 48 - HB3 SER 88 16.21 +/- 3.23 1.061% * 0.4439% (0.16 0.02 0.02) = 0.017% HD2 PRO 112 - HB2 SER 77 18.30 +/- 4.40 4.295% * 0.0822% (0.03 0.02 0.02) = 0.013% HD2 PRO 112 - HA VAL 125 21.60 +/- 6.05 0.779% * 0.4315% (0.16 0.02 0.02) = 0.012% HD2 PRO 31 - HB3 SER 77 16.56 +/- 3.39 1.024% * 0.2357% (0.09 0.02 0.02) = 0.009% HD2 PRO 31 - HB2 SER 77 17.17 +/- 3.48 0.922% * 0.2471% (0.09 0.02 0.02) = 0.008% HA ILE 48 - HB2 SER 77 21.79 +/- 4.07 0.429% * 0.3711% (0.14 0.02 0.02) = 0.006% HA ILE 48 - HB3 SER 77 21.11 +/- 3.90 0.437% * 0.3540% (0.13 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 39 (3.52, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (3.53, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 1.67, residual support = 5.32: HA ASN 89 - QD1 LEU 74 5.93 +/- 2.84 73.160% * 81.0189% (0.20 1.78 5.77) = 92.085% kept HA ILE 48 - QD1 LEU 74 11.89 +/- 2.46 26.840% * 18.9811% (0.21 0.39 0.02) = 7.915% kept Distance limit 5.50 A violated in 3 structures by 0.61 A, kept. Peak 41 (3.08, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.26, 0.95, 22.31 ppm): 12 chemical-shift based assignments, quality = 0.358, support = 1.91, residual support = 4.69: HA1 GLY 58 - QG2 VAL 62 8.32 +/- 1.77 12.104% * 60.5329% (0.36 2.33 6.58) = 67.817% kept HG2 GLU- 56 - QG2 VAL 62 10.10 +/- 3.27 8.509% * 33.4480% (0.41 1.15 0.71) = 26.345% kept HG3 GLU- 75 - QG2 VAL 73 6.68 +/- 2.07 19.429% * 1.6602% (0.04 0.65 1.55) = 2.986% kept HB VAL 80 - QG2 VAL 73 9.93 +/- 3.36 12.805% * 1.7941% (0.14 0.18 0.02) = 2.126% kept HA1 GLY 58 - QG2 VAL 99 15.32 +/- 3.59 6.402% * 0.3986% (0.05 0.11 0.02) = 0.236% kept HA1 GLY 58 - QG2 VAL 73 16.15 +/- 3.77 3.424% * 0.4847% (0.07 0.10 0.02) = 0.154% kept HB VAL 80 - QG2 VAL 99 11.44 +/- 3.80 9.165% * 0.1448% (0.10 0.02 0.02) = 0.123% kept HG3 GLU- 75 - QG2 VAL 99 6.92 +/- 3.39 22.190% * 0.0372% (0.03 0.02 0.35) = 0.076% HB VAL 80 - QG2 VAL 62 21.32 +/- 4.08 0.696% * 1.0397% (0.73 0.02 0.02) = 0.067% HG3 GLU- 75 - QG2 VAL 62 17.04 +/- 3.79 1.469% * 0.2669% (0.19 0.02 0.02) = 0.036% HG2 GLU- 56 - QG2 VAL 73 18.64 +/- 4.29 1.999% * 0.1118% (0.08 0.02 0.02) = 0.021% HG2 GLU- 56 - QG2 VAL 99 18.10 +/- 3.45 1.808% * 0.0812% (0.06 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 1 structures by 0.29 A, kept. Peak 44 (2.19, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.15, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (1.92, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (1.86, -0.03, 22.32 ppm): 8 chemical-shift based assignments, quality = 0.334, support = 2.05, residual support = 5.25: HB2 PRO 104 - QD1 LEU 74 6.01 +/- 3.14 29.323% * 51.9489% (0.35 2.64 7.06) = 58.688% kept HB3 LYS+ 72 - QD1 LEU 74 4.24 +/- 1.53 35.607% * 22.9417% (0.34 1.20 3.19) = 31.472% kept HB2 LYS+ 66 - QD1 LEU 74 10.82 +/- 3.85 11.061% * 14.8267% (0.21 1.26 0.34) = 6.318% kept HB3 ARG+ 84 - QD1 LEU 74 9.13 +/- 2.24 9.197% * 9.6958% (0.14 1.24 2.43) = 3.435% kept HG3 LYS+ 120 - QD1 LEU 74 13.84 +/- 5.18 5.916% * 0.1417% (0.13 0.02 0.02) = 0.032% HG3 PRO 112 - QD1 LEU 74 11.09 +/- 3.11 4.497% * 0.1708% (0.15 0.02 0.02) = 0.030% HB3 PRO 59 - QD1 LEU 74 14.73 +/- 4.08 2.643% * 0.1708% (0.15 0.02 0.02) = 0.017% HB2 PRO 59 - QD1 LEU 74 14.49 +/- 3.48 1.756% * 0.1036% (0.09 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 50 (1.74, 0.95, 22.34 ppm): 12 chemical-shift based assignments, quality = 0.348, support = 2.8, residual support = 21.7: HB ILE 48 - QG2 VAL 62 4.97 +/- 2.03 26.011% * 81.7631% (0.33 3.02 23.53) = 92.149% kept HB3 GLU- 50 - QG2 VAL 62 8.45 +/- 3.13 11.799% * 11.3062% (0.73 0.19 0.02) = 5.780% kept HB2 ARG+ 84 - QG2 VAL 73 9.64 +/- 2.99 9.024% * 4.1846% (0.09 0.55 0.02) = 1.636% kept HB VAL 94 - QG2 VAL 73 5.52 +/- 2.34 24.247% * 0.1854% (0.11 0.02 28.36) = 0.195% kept HB VAL 94 - QG2 VAL 62 15.70 +/- 3.08 1.869% * 0.9347% (0.57 0.02 0.02) = 0.076% HB2 ARG+ 84 - QG2 VAL 99 12.17 +/- 3.61 9.849% * 0.1145% (0.07 0.02 0.02) = 0.049% HB ILE 48 - QG2 VAL 99 12.68 +/- 3.58 8.102% * 0.0817% (0.05 0.02 0.02) = 0.029% HB2 ARG+ 84 - QG2 VAL 62 19.37 +/- 4.04 0.845% * 0.7602% (0.46 0.02 0.02) = 0.028% HB VAL 94 - QG2 VAL 99 10.34 +/- 1.83 3.547% * 0.1408% (0.09 0.02 0.02) = 0.022% HB3 GLU- 50 - QG2 VAL 73 15.31 +/- 3.04 1.812% * 0.2394% (0.15 0.02 0.02) = 0.019% HB3 GLU- 50 - QG2 VAL 99 14.35 +/- 2.67 1.473% * 0.1818% (0.11 0.02 0.02) = 0.012% HB ILE 48 - QG2 VAL 73 14.42 +/- 2.56 1.422% * 0.1076% (0.07 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 5 chemical-shift based assignments, quality = 0.213, support = 1.65, residual support = 4.47: HG3 ARG+ 84 - QD1 LEU 74 8.70 +/- 2.07 20.347% * 49.1722% (0.14 2.58 2.43) = 42.650% kept HB VAL 99 - QD1 LEU 74 7.67 +/- 2.10 24.888% * 33.3763% (0.39 0.62 6.44) = 35.409% kept HB3 MET 97 - QD1 LEU 74 6.37 +/- 1.82 31.815% * 15.4788% (0.07 1.58 5.49) = 20.992% kept HB3 MET 126 - QD1 LEU 74 17.44 +/- 7.23 13.530% * 0.8945% (0.32 0.02 0.02) = 0.516% kept HD3 LYS+ 55 - QD1 LEU 74 15.57 +/- 3.14 9.421% * 1.0781% (0.39 0.02 0.02) = 0.433% kept Distance limit 5.50 A violated in 1 structures by 0.29 A, kept. Peak 52 (1.63, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (1.59, 1.02, 22.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (1.55, 1.54, 22.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (1.48, -0.03, 22.35 ppm): 6 chemical-shift based assignments, quality = 0.0958, support = 5.26, residual support = 99.6: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 72.399% * 64.7671% (0.09 10.0 5.40 104.55) = 94.664% kept HB3 LEU 67 - QD1 LEU 74 8.81 +/- 2.86 7.054% * 26.7170% (0.23 1.0 3.28 16.29) = 3.805% kept HB2 LYS+ 72 - QD1 LEU 74 4.99 +/- 1.40 11.980% * 4.6766% (0.12 1.0 1.13 3.19) = 1.131% kept HG3 LYS+ 72 - QD1 LEU 74 5.97 +/- 1.37 5.513% * 3.4605% (0.08 1.0 1.16 3.19) = 0.385% kept QB ALA 70 - QD1 LEU 74 7.35 +/- 1.52 2.653% * 0.2685% (0.37 1.0 0.02 0.02) = 0.014% HD3 LYS+ 108 - QD1 LEU 74 14.77 +/- 3.21 0.402% * 0.1104% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.38, 1.38, 22.39 ppm): 2 diagonal assignments: QG2 THR 39 - QG2 THR 39 (0.99) kept HG2 LYS+ 78 - HG2 LYS+ 78 (0.14) kept Peak 60 (1.39, 1.10, 22.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (1.38, 1.01, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (1.10, 1.38, 22.37 ppm): 10 chemical-shift based assignments, quality = 0.158, support = 2.3, residual support = 32.0: QG2 THR 79 - HG2 LYS+ 78 2.32 +/- 0.65 82.845% * 81.1159% (0.15 2.31 32.23) = 99.259% kept QG2 THR 61 - QG2 THR 39 10.54 +/- 2.66 7.472% * 4.1761% (0.92 0.02 0.02) = 0.461% kept QG2 THR 96 - QG2 THR 39 10.62 +/- 3.39 3.187% * 1.8598% (0.41 0.02 0.02) = 0.088% HG LEU 74 - QG2 THR 39 12.73 +/- 2.72 1.122% * 4.4840% (0.99 0.02 0.02) = 0.074% QG2 THR 95 - QG2 THR 39 11.27 +/- 3.25 2.364% * 2.0282% (0.45 0.02 0.02) = 0.071% QG2 THR 79 - QG2 THR 39 17.64 +/- 3.81 0.445% * 4.2794% (0.94 0.02 0.02) = 0.028% HG LEU 74 - HG2 LYS+ 78 13.13 +/- 1.97 0.865% * 0.7349% (0.16 0.02 0.02) = 0.009% QG2 THR 95 - HG2 LYS+ 78 14.07 +/- 4.30 0.862% * 0.3324% (0.07 0.02 0.02) = 0.004% QG2 THR 61 - HG2 LYS+ 78 21.47 +/- 4.45 0.263% * 0.6845% (0.15 0.02 0.02) = 0.003% QG2 THR 96 - HG2 LYS+ 78 14.78 +/- 3.26 0.575% * 0.3048% (0.07 0.02 0.02) = 0.003% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 66 (0.95, 0.59, 22.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (0.92, 3.87, 63.78 ppm): 60 chemical-shift based assignments, quality = 0.158, support = 4.46, residual support = 19.1: QG2 VAL 87 - HB3 SER 88 5.03 +/- 0.77 8.301% * 42.3818% (0.18 5.56 33.65) = 45.470% kept QG2 VAL 105 - HB3 SER 88 5.61 +/- 3.16 12.045% * 26.2023% (0.14 4.41 8.16) = 40.788% kept QG1 VAL 105 - HB3 SER 88 6.65 +/- 2.72 5.315% * 8.0353% (0.11 1.71 8.16) = 5.520% kept QD1 LEU 17 - HB3 SER 88 6.18 +/- 2.79 9.258% * 3.8344% (0.12 0.75 0.12) = 4.588% kept HG13 ILE 68 - HB3 SER 88 11.48 +/- 3.54 2.465% * 3.2386% (0.19 0.40 0.02) = 1.032% kept QG2 VAL 73 - HB3 SER 88 8.99 +/- 2.63 1.811% * 3.7078% (0.24 0.37 0.02) = 0.868% kept HG LEU 74 - HB3 SER 88 10.57 +/- 3.37 1.340% * 3.2001% (0.15 0.50 0.02) = 0.554% kept QG1 VAL 105 - HA VAL 125 16.79 +/- 6.61 3.986% * 0.3392% (0.40 0.02 0.02) = 0.175% kept HG LEU 74 - HA VAL 125 21.21 +/- 7.12 0.665% * 1.9916% (0.54 0.09 0.02) = 0.171% kept QG2 VAL 105 - HA VAL 125 16.45 +/- 6.03 2.381% * 0.4284% (0.50 0.02 0.02) = 0.132% kept QG2 VAL 99 - HA VAL 125 19.53 +/- 7.50 1.393% * 0.7157% (0.84 0.02 0.02) = 0.129% kept QG1 VAL 47 - HB3 SER 88 13.64 +/- 3.23 3.142% * 0.1274% (0.15 0.02 0.02) = 0.052% QG2 VAL 99 - HB2 SER 77 9.10 +/- 3.78 4.237% * 0.0839% (0.10 0.02 0.02) = 0.046% QG2 VAL 73 - HA VAL 125 18.64 +/- 6.06 0.477% * 0.7302% (0.86 0.02 0.02) = 0.045% QG2 VAL 99 - HB3 SER 77 8.75 +/- 3.55 3.814% * 0.0903% (0.11 0.02 0.02) = 0.045% QG2 VAL 73 - HB3 SER 77 7.97 +/- 2.42 3.662% * 0.0921% (0.11 0.02 0.02) = 0.044% QG1 VAL 80 - HA VAL 125 17.82 +/- 8.01 1.997% * 0.1685% (0.20 0.02 0.02) = 0.043% QD1 LEU 67 - HB3 SER 77 15.76 +/- 4.74 4.800% * 0.0656% (0.08 0.02 0.02) = 0.041% QG2 VAL 73 - HB2 SER 77 8.41 +/- 2.64 2.878% * 0.0856% (0.10 0.02 0.02) = 0.032% QG2 VAL 99 - HB3 SER 88 13.35 +/- 2.74 1.149% * 0.1987% (0.23 0.02 0.02) = 0.030% QG2 VAL 87 - HA VAL 125 16.21 +/- 3.91 0.285% * 0.5494% (0.65 0.02 0.02) = 0.020% QD1 LEU 67 - HB3 SER 88 12.88 +/- 3.50 0.698% * 0.1443% (0.17 0.02 0.02) = 0.013% QG2 ILE 29 - HB3 SER 88 10.38 +/- 2.97 3.340% * 0.0284% (0.03 0.02 0.02) = 0.012% HG13 ILE 68 - HA VAL 125 23.10 +/- 6.64 0.164% * 0.5782% (0.68 0.02 0.02) = 0.012% QG2 VAL 105 - HB3 SER 77 11.60 +/- 3.11 1.582% * 0.0541% (0.06 0.02 0.02) = 0.011% QG1 VAL 47 - HA VAL 125 21.36 +/- 6.05 0.172% * 0.4589% (0.54 0.02 0.02) = 0.010% QD1 LEU 17 - HA VAL 125 17.89 +/- 4.27 0.211% * 0.3683% (0.43 0.02 0.02) = 0.010% QD1 LEU 67 - HB2 SER 77 16.38 +/- 4.77 0.992% * 0.0609% (0.07 0.02 0.02) = 0.008% QG2 VAL 105 - HB2 SER 77 12.22 +/- 3.08 1.204% * 0.0502% (0.06 0.02 0.02) = 0.008% QD1 LEU 67 - HA VAL 125 21.62 +/- 4.30 0.112% * 0.5197% (0.61 0.02 0.02) = 0.008% QD1 LEU 17 - HB3 SER 77 12.32 +/- 3.80 1.112% * 0.0465% (0.05 0.02 0.02) = 0.007% HG LEU 74 - HB3 SER 77 10.00 +/- 1.73 0.833% * 0.0578% (0.07 0.02 0.02) = 0.006% QG1 VAL 105 - HB3 SER 77 12.12 +/- 3.36 1.122% * 0.0428% (0.05 0.02 0.02) = 0.006% QG1 VAL 80 - HB3 SER 77 7.63 +/- 1.70 2.200% * 0.0213% (0.02 0.02 0.48) = 0.006% HG12 ILE 29 - HB3 SER 88 12.38 +/- 3.78 1.080% * 0.0416% (0.05 0.02 0.02) = 0.006% QG1 VAL 105 - HB2 SER 77 12.70 +/- 3.41 1.065% * 0.0398% (0.05 0.02 0.02) = 0.005% QD1 LEU 17 - HB2 SER 77 12.85 +/- 3.99 0.925% * 0.0432% (0.05 0.02 0.02) = 0.005% HG LEU 74 - HB2 SER 77 10.74 +/- 1.82 0.622% * 0.0537% (0.06 0.02 0.02) = 0.004% HG12 ILE 68 - HB3 SER 88 11.39 +/- 3.93 1.118% * 0.0284% (0.03 0.02 0.02) = 0.004% QG1 VAL 80 - HB2 SER 77 7.88 +/- 1.45 1.571% * 0.0197% (0.02 0.02 0.48) = 0.004% QG2 ILE 29 - HA VAL 125 19.58 +/- 5.72 0.286% * 0.1024% (0.12 0.02 0.02) = 0.004% HG13 ILE 68 - HB3 SER 77 14.05 +/- 3.50 0.303% * 0.0730% (0.09 0.02 0.02) = 0.003% HG12 ILE 68 - HA VAL 125 22.89 +/- 6.62 0.207% * 0.1024% (0.12 0.02 0.02) = 0.003% QG2 VAL 87 - HB2 SER 77 14.96 +/- 3.64 0.324% * 0.0644% (0.08 0.02 0.02) = 0.003% QG2 VAL 62 - HA VAL 125 23.17 +/- 6.04 0.156% * 0.1325% (0.16 0.02 0.02) = 0.003% QG2 VAL 87 - HB3 SER 77 14.59 +/- 3.30 0.291% * 0.0693% (0.08 0.02 0.02) = 0.003% HG12 ILE 29 - HA VAL 125 23.27 +/- 6.26 0.128% * 0.1497% (0.18 0.02 0.02) = 0.002% HG13 ILE 68 - HB2 SER 77 14.85 +/- 3.50 0.237% * 0.0678% (0.08 0.02 0.02) = 0.002% QG1 VAL 80 - HB3 SER 88 13.34 +/- 2.28 0.314% * 0.0468% (0.05 0.02 0.02) = 0.002% QG1 VAL 47 - HB3 SER 77 17.13 +/- 3.69 0.172% * 0.0579% (0.07 0.02 0.02) = 0.001% QG2 VAL 62 - HB3 SER 88 15.82 +/- 2.54 0.250% * 0.0368% (0.04 0.02 0.02) = 0.001% QG1 VAL 47 - HB2 SER 77 17.71 +/- 3.95 0.154% * 0.0538% (0.06 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 SER 77 14.34 +/- 3.77 0.349% * 0.0129% (0.02 0.02 0.02) = 0.001% HG12 ILE 68 - HB2 SER 77 15.15 +/- 3.76 0.261% * 0.0120% (0.01 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 SER 77 17.62 +/- 2.71 0.165% * 0.0189% (0.02 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 77 15.65 +/- 2.21 0.239% * 0.0129% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 77 19.33 +/- 3.98 0.156% * 0.0167% (0.02 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 SER 77 16.21 +/- 2.32 0.209% * 0.0120% (0.01 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 SER 77 18.28 +/- 2.83 0.138% * 0.0176% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 SER 77 19.82 +/- 4.38 0.138% * 0.0155% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.91, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (0.75, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.73, -0.03, 22.35 ppm): 8 chemical-shift based assignments, quality = 0.143, support = 4.46, residual support = 74.3: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 49.879% * 44.5299% (0.06 10.0 5.40 104.55) = 64.944% kept QD1 ILE 68 - QD1 LEU 74 4.14 +/- 1.79 23.534% * 38.7566% (0.35 1.0 2.91 15.13) = 26.670% kept QG2 ILE 101 - QD1 LEU 74 4.40 +/- 1.43 22.151% * 12.8184% (0.16 1.0 2.13 28.18) = 8.302% kept QG2 ILE 48 - QD1 LEU 74 9.72 +/- 1.73 0.687% * 3.3307% (0.20 1.0 0.44 0.02) = 0.067% QG2 VAL 40 - QD1 LEU 74 10.13 +/- 2.22 1.226% * 0.2591% (0.34 1.0 0.02 0.02) = 0.009% HG3 LYS+ 66 - QD1 LEU 74 10.88 +/- 3.45 0.807% * 0.2051% (0.27 1.0 0.02 0.34) = 0.005% HG LEU 67 - QD1 LEU 74 9.55 +/- 2.84 1.081% * 0.0470% (0.06 1.0 0.02 16.29) = 0.001% HG2 PRO 59 - QD1 LEU 74 14.48 +/- 3.95 0.634% * 0.0531% (0.07 1.0 0.02 0.02) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.59, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (0.58, 0.99, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (0.46, -0.03, 22.34 ppm): 3 chemical-shift based assignments, quality = 0.24, support = 4.2, residual support = 102.8: O T QD2 LEU 74 - QD1 LEU 74 2.04 +/- 0.08 68.843% * 91.5504% (0.24 10.0 10.00 4.26 104.55) = 98.004% kept QG2 ILE 68 - QD1 LEU 74 5.10 +/- 1.88 15.145% * 7.9713% (0.25 1.0 1.00 1.65 15.13) = 1.877% kept QD2 LEU 43 - QD1 LEU 74 7.02 +/- 2.41 16.012% * 0.4783% (0.30 1.0 1.00 0.08 2.48) = 0.119% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.43, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.29, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (0.12, 0.99, 22.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (0.11, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 88 (-0.03, -0.03, 22.35 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.07) kept Peak 90 (-0.30, -0.02, 22.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 91 (-0.43, -0.02, 22.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 92 (8.77, 0.96, 22.09 ppm): 4 chemical-shift based assignments, quality = 0.158, support = 4.85, residual support = 46.5: HN VAL 62 - QG2 VAL 62 1.81 +/- 0.21 98.415% * 98.8806% (0.16 4.85 46.53) = 99.995% kept HN SER 69 - QG2 VAL 62 10.43 +/- 2.40 0.918% * 0.2599% (0.10 0.02 0.02) = 0.002% HN PHE 34 - QG2 VAL 62 13.91 +/- 2.22 0.345% * 0.4928% (0.19 0.02 0.02) = 0.002% HN THR 95 - QG2 VAL 62 15.84 +/- 3.56 0.322% * 0.3667% (0.14 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 93 (8.60, 1.10, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.0661, support = 2.84, residual support = 6.26: HN VAL 80 - QG2 THR 79 4.02 +/- 0.22 85.544% * 96.8848% (0.07 2.85 6.27) = 99.894% kept HN LYS+ 20 - QG2 THR 79 14.78 +/- 2.10 2.482% * 1.6227% (0.16 0.02 0.02) = 0.049% HN VAL 73 - QG2 THR 79 12.25 +/- 2.14 4.240% * 0.4603% (0.04 0.02 0.02) = 0.024% HN SER 85 - QG2 THR 79 10.22 +/- 1.01 6.502% * 0.2899% (0.03 0.02 0.02) = 0.023% HN THR 39 - QG2 THR 79 20.18 +/- 4.37 1.232% * 0.7422% (0.07 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 94 (8.59, 0.95, 22.22 ppm): 12 chemical-shift based assignments, quality = 0.0787, support = 3.92, residual support = 22.6: HN VAL 73 - QG2 VAL 73 2.76 +/- 0.62 62.791% * 52.1559% (0.07 4.01 23.15) = 97.668% kept HN THR 39 - QG2 VAL 62 12.97 +/- 2.07 0.941% * 37.9889% (0.55 0.39 0.02) = 1.067% kept HN LYS+ 20 - QG2 VAL 73 8.68 +/- 1.84 12.300% * 2.4834% (0.09 0.15 0.02) = 0.911% kept HN LYS+ 20 - QG2 VAL 62 11.37 +/- 2.22 1.689% * 1.9266% (0.55 0.02 0.02) = 0.097% HN LYS+ 20 - QG2 VAL 99 8.28 +/- 1.76 3.605% * 0.8464% (0.06 0.08 3.08) = 0.091% HN VAL 80 - QG2 VAL 99 11.18 +/- 3.72 9.913% * 0.2003% (0.06 0.02 0.02) = 0.059% HN VAL 80 - QG2 VAL 73 10.04 +/- 2.68 3.440% * 0.3163% (0.09 0.02 0.02) = 0.032% HN VAL 73 - QG2 VAL 62 15.26 +/- 3.05 0.605% * 1.5257% (0.43 0.02 0.02) = 0.028% HN VAL 80 - QG2 VAL 62 21.42 +/- 3.99 0.335% * 1.8552% (0.53 0.02 0.02) = 0.019% HN THR 39 - QG2 VAL 73 13.46 +/- 3.55 1.110% * 0.3285% (0.09 0.02 0.02) = 0.011% HN VAL 73 - QG2 VAL 99 10.32 +/- 2.03 2.171% * 0.1648% (0.05 0.02 0.02) = 0.011% HN THR 39 - QG2 VAL 99 14.37 +/- 3.77 1.100% * 0.2081% (0.06 0.02 0.02) = 0.007% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 95 (8.45, 4.27, 63.48 ppm): 8 chemical-shift based assignments, quality = 0.248, support = 1.34, residual support = 4.32: HN LEU 74 - HA PRO 104 7.40 +/- 2.69 17.914% * 56.3424% (0.33 1.39 7.06) = 57.236% kept HN GLU- 75 - HA PRO 104 8.42 +/- 2.75 15.525% * 28.3161% (0.13 1.84 0.96) = 24.928% kept HN GLY 92 - HA PRO 104 6.50 +/- 2.40 24.323% * 9.6755% (0.16 0.49 0.13) = 13.345% kept HN GLU- 18 - HA PRO 104 7.91 +/- 2.88 17.370% * 3.7191% (0.05 0.67 0.75) = 3.663% kept HN LYS+ 113 - HA PRO 104 11.09 +/- 3.16 9.619% * 0.7096% (0.29 0.02 0.02) = 0.387% kept HN GLU- 107 - HA PRO 104 8.00 +/- 0.91 10.646% * 0.5940% (0.24 0.02 0.02) = 0.359% kept HN CYS 123 - HA PRO 104 16.11 +/- 5.23 3.424% * 0.3070% (0.13 0.02 0.02) = 0.060% HN ARG+ 53 - HA PRO 104 19.83 +/- 4.29 1.179% * 0.3363% (0.14 0.02 0.02) = 0.022% Distance limit 5.22 A violated in 0 structures by 0.14 A, kept. Peak 96 (8.48, 0.93, 22.17 ppm): 15 chemical-shift based assignments, quality = 0.146, support = 2.05, residual support = 11.6: HN LEU 74 - QG2 VAL 73 3.62 +/- 0.43 40.203% * 21.7659% (0.02 3.56 21.97) = 52.639% kept HN GLU- 18 - QG1 VAL 47 10.79 +/- 3.10 10.633% * 32.2540% (0.46 0.28 0.02) = 20.631% kept HN GLY 92 - QG2 VAL 73 7.14 +/- 3.63 20.822% * 11.1162% (0.13 0.34 0.22) = 13.923% kept HN GLU- 18 - QG2 VAL 73 8.03 +/- 2.50 8.040% * 24.7416% (0.16 0.64 0.17) = 11.966% kept HN GLU- 107 - QG2 VAL 73 10.40 +/- 3.13 7.164% * 0.4814% (0.10 0.02 0.02) = 0.207% kept HN GLU- 18 - QG2 VAL 62 13.20 +/- 2.79 2.333% * 1.4675% (0.29 0.02 0.02) = 0.206% kept HN GLY 92 - QG1 VAL 47 15.82 +/- 3.04 0.684% * 1.9435% (0.39 0.02 0.02) = 0.080% HN LYS+ 113 - QG1 VAL 47 14.61 +/- 3.64 1.245% * 1.0432% (0.21 0.02 0.02) = 0.078% HN LYS+ 113 - QG2 VAL 73 12.42 +/- 3.23 2.721% * 0.3558% (0.07 0.02 0.02) = 0.058% HN LEU 74 - QG1 VAL 47 12.71 +/- 3.05 2.035% * 0.3590% (0.07 0.02 0.02) = 0.044% HN GLU- 107 - QG1 VAL 47 18.27 +/- 3.12 0.488% * 1.4113% (0.28 0.02 0.02) = 0.041% HN GLY 92 - QG2 VAL 62 17.60 +/- 2.67 0.461% * 1.2505% (0.25 0.02 0.02) = 0.035% HN GLU- 107 - QG2 VAL 62 19.80 +/- 3.49 0.628% * 0.9080% (0.18 0.02 0.02) = 0.034% HN LYS+ 113 - QG2 VAL 62 16.58 +/- 2.96 0.826% * 0.6712% (0.13 0.02 0.02) = 0.033% HN LEU 74 - QG2 VAL 62 14.71 +/- 3.43 1.714% * 0.2310% (0.05 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 8 chemical-shift based assignments, quality = 0.0519, support = 5.17, residual support = 20.5: O HN SER 49 - HB2 SER 49 3.25 +/- 0.40 74.595% * 92.3299% (0.05 10.0 5.20 20.63) = 99.275% kept HN GLY 58 - HB2 SER 49 9.74 +/- 3.96 13.582% * 3.0441% (0.08 1.0 0.45 0.02) = 0.596% kept HN LEU 67 - HB2 SER 49 11.98 +/- 1.82 1.821% * 3.5038% (0.10 1.0 0.40 0.02) = 0.092% HN ASP- 115 - HB2 SER 49 16.31 +/- 5.68 5.539% * 0.3321% (0.19 1.0 0.02 0.02) = 0.027% HN MET 118 - HB2 SER 49 18.21 +/- 6.12 2.422% * 0.1616% (0.09 1.0 0.02 0.02) = 0.006% HN ASN 89 - HB2 SER 49 17.71 +/- 4.53 1.369% * 0.1246% (0.07 1.0 0.02 0.02) = 0.002% HN THR 106 - HB2 SER 49 22.12 +/- 4.12 0.442% * 0.3291% (0.18 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB2 SER 49 24.95 +/- 4.03 0.231% * 0.1747% (0.10 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 98 (8.25, 3.99, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 99 (8.23, 0.95, 22.08 ppm): 11 chemical-shift based assignments, quality = 0.209, support = 1.56, residual support = 2.31: HN SER 49 - QG2 VAL 62 5.76 +/- 2.09 31.727% * 42.2909% (0.25 1.70 1.06) = 55.783% kept HN GLU- 45 - QG2 VAL 62 7.04 +/- 3.10 24.882% * 22.0021% (0.11 1.96 4.19) = 22.760% kept HN GLY 58 - QG2 VAL 62 8.80 +/- 1.77 11.563% * 23.7364% (0.23 1.03 6.58) = 11.411% kept HN LEU 67 - QG2 VAL 62 6.95 +/- 2.27 23.744% * 10.0916% (0.21 0.48 0.14) = 9.962% kept HN MET 118 - QG2 VAL 62 17.74 +/- 3.15 1.156% * 0.4344% (0.21 0.02 0.02) = 0.021% HN VAL 94 - QG2 VAL 62 17.27 +/- 2.96 1.248% * 0.3637% (0.18 0.02 0.02) = 0.019% HN VAL 105 - QG2 VAL 62 17.13 +/- 2.46 1.129% * 0.3440% (0.17 0.02 0.02) = 0.016% HN LYS+ 81 - QG2 VAL 62 21.43 +/- 4.06 0.644% * 0.4183% (0.21 0.02 0.02) = 0.011% HN ASP- 115 - QG2 VAL 62 15.73 +/- 3.05 2.024% * 0.1115% (0.06 0.02 0.02) = 0.009% HN THR 106 - QG2 VAL 62 19.40 +/- 3.12 0.712% * 0.1393% (0.07 0.02 0.02) = 0.004% HN LYS+ 117 - QG2 VAL 62 17.03 +/- 3.16 1.171% * 0.0678% (0.03 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 100 (7.85, 0.96, 22.06 ppm): 2 chemical-shift based assignments, quality = 0.0577, support = 5.26, residual support = 33.4: HN LYS+ 63 - QG2 VAL 62 3.35 +/- 0.59 98.545% * 99.3282% (0.06 5.26 33.38) = 99.990% kept HN THR 38 - QG2 VAL 62 15.22 +/- 1.96 1.455% * 0.6718% (0.10 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 101 (7.51, 0.89, 22.14 ppm): 4 chemical-shift based assignments, quality = 0.574, support = 1.94, residual support = 4.68: HE3 TRP 51 - QG1 VAL 47 6.72 +/- 2.75 51.038% * 78.6411% (0.65 1.98 4.69) = 83.048% kept HE3 TRP 51 - QG2 VAL 47 7.48 +/- 2.57 39.450% * 20.6850% (0.20 1.72 4.69) = 16.885% kept HN ASP- 82 - QG1 VAL 47 18.58 +/- 3.07 4.960% * 0.5172% (0.42 0.02 0.02) = 0.053% HN ASP- 82 - QG2 VAL 47 19.43 +/- 3.27 4.552% * 0.1566% (0.13 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 8 structures by 1.33 A, kept. Peak 102 (7.33, 0.90, 22.16 ppm): 18 chemical-shift based assignments, quality = 0.599, support = 4.96, residual support = 48.1: HN VAL 47 - QG1 VAL 47 2.49 +/- 0.79 34.673% * 58.9910% (0.68 5.10 48.96) = 79.240% kept HN VAL 47 - QG2 VAL 47 2.92 +/- 0.65 24.814% * 19.5935% (0.24 4.86 48.96) = 18.836% kept HZ2 TRP 51 - QG1 VAL 47 8.97 +/- 2.27 1.480% * 13.8622% (0.93 0.88 4.69) = 0.795% kept HZ PHE 34 - QG1 VAL 47 8.69 +/- 3.46 6.459% * 1.5251% (0.93 0.10 0.02) = 0.382% kept HZ2 TRP 51 - QG2 VAL 47 9.67 +/- 2.33 2.518% * 3.1505% (0.32 0.57 4.69) = 0.307% kept QE PHE 34 - QG1 VAL 47 8.07 +/- 3.00 4.739% * 1.2235% (0.93 0.08 0.02) = 0.225% kept HN ARG+ 84 - QG2 VAL 73 9.15 +/- 3.01 9.791% * 0.2583% (0.05 0.30 0.02) = 0.098% HZ PHE 34 - QG2 VAL 47 9.45 +/- 3.80 3.908% * 0.5317% (0.32 0.10 0.02) = 0.081% QD PHE 34 - QG1 VAL 47 9.13 +/- 2.78 1.361% * 0.2553% (0.75 0.02 0.02) = 0.013% QE PHE 34 - QG2 VAL 47 8.73 +/- 3.34 2.921% * 0.1102% (0.32 0.02 0.02) = 0.012% QD PHE 34 - QG2 VAL 47 9.71 +/- 3.29 1.299% * 0.0890% (0.26 0.02 0.02) = 0.004% QE PHE 34 - QG2 VAL 73 8.75 +/- 2.26 2.362% * 0.0252% (0.07 0.02 0.02) = 0.002% HN ARG+ 84 - QG1 VAL 47 17.08 +/- 2.39 0.167% * 0.2190% (0.65 0.02 0.02) = 0.001% QD PHE 34 - QG2 VAL 73 8.97 +/- 2.38 1.570% * 0.0203% (0.06 0.02 0.02) = 0.001% HZ PHE 34 - QG2 VAL 73 10.18 +/- 2.53 1.252% * 0.0252% (0.07 0.02 0.02) = 0.001% HZ2 TRP 51 - QG2 VAL 73 14.71 +/- 2.93 0.364% * 0.0252% (0.07 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 VAL 47 17.95 +/- 2.47 0.115% * 0.0763% (0.22 0.02 0.02) = 0.000% HN VAL 47 - QG2 VAL 73 14.73 +/- 2.89 0.206% * 0.0184% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.74, 0.89, 22.15 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 1.08, residual support = 4.25: HZ3 TRP 51 - QG1 VAL 47 7.15 +/- 2.95 31.765% * 51.6459% (0.85 0.75 4.69) = 60.100% kept HZ3 TRP 51 - QG2 VAL 47 7.94 +/- 2.82 20.774% * 38.1652% (0.31 1.54 4.69) = 29.046% kept QE TYR 83 - QG2 VAL 73 7.18 +/- 3.65 35.488% * 8.1393% (0.06 1.70 0.68) = 10.582% kept QE TYR 83 - QG1 VAL 47 15.06 +/- 2.33 3.772% * 1.4398% (0.89 0.02 0.02) = 0.199% kept QE TYR 83 - QG2 VAL 47 15.84 +/- 2.45 2.980% * 0.5184% (0.32 0.02 0.02) = 0.057% HZ3 TRP 51 - QG2 VAL 73 13.78 +/- 2.28 5.221% * 0.0915% (0.06 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 2 structures by 0.35 A, kept. Peak 104 (5.37, 1.10, 22.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (4.58, 0.95, 22.15 ppm): 6 chemical-shift based assignments, quality = 0.0415, support = 2.06, residual support = 15.2: HA LYS+ 72 - QG2 VAL 73 4.42 +/- 0.72 58.092% * 60.4470% (0.04 2.24 18.64) = 81.096% kept HA ASN 89 - QG2 VAL 73 7.26 +/- 2.18 28.805% * 26.4370% (0.03 1.38 0.67) = 17.587% kept HA ASP- 25 - QG2 VAL 62 12.85 +/- 3.99 7.470% * 5.5152% (0.40 0.02 0.02) = 0.951% kept HA LYS+ 72 - QG2 VAL 62 15.00 +/- 2.75 2.480% * 4.0049% (0.29 0.02 0.02) = 0.229% kept HA ASN 89 - QG2 VAL 62 15.65 +/- 2.12 1.683% * 2.8534% (0.21 0.02 0.02) = 0.111% kept HA ASP- 25 - QG2 VAL 73 17.22 +/- 2.37 1.470% * 0.7425% (0.05 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): 16 chemical-shift based assignments, quality = 0.0251, support = 1.0, residual support = 5.31: O HA SER 77 - HB3 SER 77 2.80 +/- 0.28 52.122% * 78.3117% (0.02 10.0 1.00 5.27) = 96.132% kept HA LYS+ 78 - HB3 SER 77 5.24 +/- 0.74 11.418% * 7.0193% (0.02 1.0 1.26 13.07) = 1.888% kept HA ASN 76 - HB3 SER 77 5.03 +/- 0.61 10.961% * 5.5906% (0.01 1.0 1.31 0.17) = 1.443% kept HA LYS+ 55 - HB2 SER 49 9.63 +/- 3.82 16.114% * 1.0497% (0.17 1.0 0.02 0.02) = 0.398% kept HB THR 46 - HB2 SER 49 7.99 +/- 1.25 3.106% * 1.0497% (0.17 1.0 0.02 0.02) = 0.077% HA ASN 89 - HB2 SER 49 17.73 +/- 3.97 0.445% * 3.5250% (0.10 1.0 0.11 0.02) = 0.037% HA VAL 73 - HB3 SER 77 9.82 +/- 2.15 3.069% * 0.0840% (0.01 1.0 0.02 0.02) = 0.006% HA CYS 123 - HB2 SER 49 23.26 +/- 7.97 0.410% * 0.6063% (0.10 1.0 0.02 0.02) = 0.006% HA ASN 89 - HB3 SER 77 13.11 +/- 2.39 0.716% * 0.1342% (0.02 1.0 0.02 0.02) = 0.002% HA SER 77 - HB2 SER 49 23.90 +/- 3.97 0.127% * 0.7356% (0.12 1.0 0.02 0.02) = 0.002% HA VAL 73 - HB2 SER 49 18.72 +/- 2.48 0.218% * 0.3947% (0.06 1.0 0.02 0.02) = 0.002% HA CYS 123 - HB3 SER 77 19.97 +/- 8.66 0.552% * 0.1291% (0.02 1.0 0.02 0.02) = 0.002% HB THR 46 - HB3 SER 77 20.79 +/- 4.82 0.272% * 0.2235% (0.04 1.0 0.02 0.02) = 0.001% HA ASN 76 - HB2 SER 49 22.22 +/- 3.47 0.142% * 0.4019% (0.06 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HB3 SER 77 24.72 +/- 5.06 0.234% * 0.2235% (0.04 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HB2 SER 49 25.40 +/- 3.68 0.096% * 0.5212% (0.08 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 108 (4.51, 1.10, 22.26 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 2.06, residual support = 24.2: HA LYS+ 78 - QG2 THR 79 3.45 +/- 0.34 53.724% * 43.5671% (0.11 2.30 32.23) = 75.040% kept HA SER 77 - QG2 THR 79 6.11 +/- 0.96 15.846% * 36.7218% (0.14 1.58 0.25) = 18.655% kept HA ASN 76 - QG2 THR 79 6.77 +/- 1.60 12.073% * 9.4475% (0.07 0.77 0.02) = 3.657% kept HA CYS 123 - QG2 THR 79 17.03 +/- 7.90 9.558% * 8.1880% (0.11 0.43 0.02) = 2.509% kept HA LYS+ 55 - QG2 THR 79 22.36 +/- 5.03 3.580% * 0.6953% (0.21 0.02 0.02) = 0.080% HA VAL 73 - QG2 THR 79 11.54 +/- 2.13 3.197% * 0.2618% (0.08 0.02 0.02) = 0.027% HA ASN 89 - QG2 THR 79 12.95 +/- 2.19 1.429% * 0.4231% (0.13 0.02 0.02) = 0.019% HB THR 46 - QG2 THR 79 19.89 +/- 4.68 0.593% * 0.6953% (0.21 0.02 0.02) = 0.013% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 109 (4.28, 4.28, 63.45 ppm): 1 diagonal assignment: HA PRO 104 - HA PRO 104 (0.21) kept Peak 110 (4.26, 0.73, 22.10 ppm): 17 chemical-shift based assignments, quality = 0.0185, support = 5.33, residual support = 23.3: HA VAL 73 - QG2 VAL 94 3.81 +/- 2.71 31.457% * 44.8104% (0.02 6.48 28.36) = 74.399% kept HA ASN 89 - QG2 VAL 94 6.15 +/- 1.64 9.737% * 29.9909% (0.03 2.61 12.25) = 15.413% kept HA GLU- 18 - QG2 VAL 94 6.01 +/- 2.50 18.910% * 4.4475% (0.01 1.57 4.62) = 4.439% kept HA ALA 91 - QG2 VAL 94 7.20 +/- 1.22 6.761% * 5.0546% (0.02 0.82 3.60) = 1.804% kept HA GLU- 75 - QG2 VAL 94 7.39 +/- 2.32 4.246% * 7.1820% (0.03 0.61 0.02) = 1.609% kept HA ARG+ 84 - QG2 VAL 94 9.73 +/- 2.08 4.728% * 4.2774% (0.02 0.52 0.02) = 1.067% kept HA SER 85 - QG2 VAL 94 8.64 +/- 2.21 8.152% * 2.4488% (0.02 0.37 0.02) = 1.054% kept HA THR 106 - QG2 VAL 94 9.53 +/- 2.23 7.574% * 0.3219% (0.00 0.19 0.02) = 0.129% kept HA2 GLY 114 - QG2 VAL 94 12.63 +/- 3.06 3.278% * 0.2495% (0.03 0.02 0.02) = 0.043% HA LYS+ 108 - QG2 VAL 94 13.01 +/- 3.47 0.943% * 0.2038% (0.03 0.02 0.02) = 0.010% HA PRO 59 - QG2 VAL 94 15.81 +/- 4.34 0.750% * 0.1945% (0.02 0.02 0.02) = 0.008% HD3 PRO 59 - QG2 VAL 94 15.42 +/- 3.94 1.051% * 0.1339% (0.02 0.02 0.02) = 0.007% HA VAL 65 - QG2 VAL 94 13.78 +/- 2.34 0.703% * 0.1544% (0.02 0.02 0.02) = 0.006% HA GLU- 56 - QG2 VAL 94 17.85 +/- 3.74 0.414% * 0.2545% (0.03 0.02 0.02) = 0.006% HA PRO 52 - QG2 VAL 94 17.43 +/- 3.40 0.376% * 0.1339% (0.02 0.02 0.02) = 0.003% HA SER 49 - QG2 VAL 94 15.01 +/- 2.34 0.565% * 0.0635% (0.01 0.02 0.02) = 0.002% HA GLU- 54 - QG2 VAL 94 17.98 +/- 4.17 0.355% * 0.0786% (0.01 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.18, 0.93, 22.12 ppm): 14 chemical-shift based assignments, quality = 0.0904, support = 1.24, residual support = 1.73: T HA LYS+ 44 - QG2 VAL 62 7.62 +/- 2.73 18.779% * 60.2926% (0.09 10.00 1.54 1.86) = 49.683% kept T HA LYS+ 44 - QG1 VAL 47 5.15 +/- 1.81 32.003% * 33.6096% (0.08 10.00 0.99 1.33) = 47.199% kept HA GLU- 64 - QG2 VAL 62 6.32 +/- 0.78 19.801% * 2.4437% (0.19 1.00 0.30 8.60) = 2.123% kept T HA GLU- 64 - QG1 VAL 47 10.01 +/- 2.96 13.608% * 1.3843% (0.17 10.00 0.02 0.02) = 0.827% kept T HA VAL 73 - QG2 VAL 62 15.25 +/- 3.32 2.346% * 0.4399% (0.05 10.00 0.02 0.02) = 0.045% T HA VAL 73 - QG1 VAL 47 13.41 +/- 2.94 2.493% * 0.3790% (0.05 10.00 0.02 0.02) = 0.041% HA ASN 89 - QG1 VAL 47 13.57 +/- 2.37 1.872% * 0.2057% (0.25 1.00 0.02 0.02) = 0.017% T HA GLU- 109 - QG1 VAL 47 19.54 +/- 3.92 0.964% * 0.3748% (0.04 10.00 0.02 0.02) = 0.016% HA ASN 89 - QG2 VAL 62 15.65 +/- 2.12 1.416% * 0.2387% (0.29 1.00 0.02 0.02) = 0.015% HA ASP- 82 - QG2 VAL 62 20.46 +/- 4.89 2.649% * 0.0932% (0.11 1.00 0.02 0.02) = 0.011% HA MET 126 - QG1 VAL 47 21.27 +/- 6.81 1.080% * 0.1919% (0.23 1.00 0.02 0.02) = 0.009% HA MET 126 - QG2 VAL 62 22.99 +/- 6.98 0.808% * 0.2228% (0.27 1.00 0.02 0.02) = 0.008% HA ASP- 82 - QG1 VAL 47 18.29 +/- 3.53 1.299% * 0.0803% (0.10 1.00 0.02 0.02) = 0.005% HA GLU- 109 - QG2 VAL 62 20.99 +/- 4.28 0.884% * 0.0435% (0.05 1.00 0.02 0.02) = 0.002% Distance limit 5.01 A violated in 0 structures by 0.08 A, kept. Not enough quality. Peak unassigned. Peak 116 (3.84, 0.95, 22.05 ppm): 8 chemical-shift based assignments, quality = 0.0985, support = 1.63, residual support = 5.75: T HA LYS+ 44 - QG2 VAL 62 7.62 +/- 2.73 29.684% * 86.6292% (0.10 10.00 1.54 1.86) = 81.844% kept HA ILE 48 - QG2 VAL 62 5.09 +/- 2.04 47.663% * 11.8569% (0.10 1.00 2.09 23.53) = 17.987% kept T HB3 SER 88 - QG2 VAL 62 15.82 +/- 2.54 3.262% * 0.8692% (0.08 10.00 0.02 0.02) = 0.090% HA ASN 89 - QG2 VAL 62 15.65 +/- 2.12 5.444% * 0.1876% (0.16 1.00 0.02 0.02) = 0.033% HD3 PRO 86 - QG2 VAL 62 16.72 +/- 2.46 2.458% * 0.1766% (0.15 1.00 0.02 0.02) = 0.014% HA2 GLY 92 - QG2 VAL 62 19.16 +/- 3.06 3.189% * 0.1282% (0.11 1.00 0.02 0.02) = 0.013% HD3 PRO 116 - QG2 VAL 62 16.05 +/- 3.01 3.871% * 0.0869% (0.08 1.00 0.02 0.02) = 0.011% HA VAL 87 - QG2 VAL 62 16.84 +/- 3.12 4.430% * 0.0653% (0.06 1.00 0.02 0.02) = 0.009% Distance limit 5.48 A violated in 2 structures by 0.39 A, kept. Peak 119 (3.72, -0.04, 22.26 ppm): 4 chemical-shift based assignments, quality = 0.233, support = 1.66, residual support = 5.33: HA ASN 89 - QD1 LEU 74 5.93 +/- 2.84 20.935% * 50.7377% (0.34 1.78 5.77) = 45.103% kept HD3 PRO 104 - QD1 LEU 74 4.49 +/- 3.04 50.188% * 14.4727% (0.09 1.91 7.06) = 30.843% kept HA LEU 43 - QD1 LEU 74 8.76 +/- 2.91 25.664% * 20.2522% (0.20 1.18 2.48) = 22.070% kept HA ILE 48 - QD1 LEU 74 11.89 +/- 2.46 3.214% * 14.5374% (0.44 0.39 0.02) = 1.984% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 126 (3.59, 3.58, 63.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (3.45, 0.95, 22.08 ppm): 9 chemical-shift based assignments, quality = 0.211, support = 3.39, residual support = 46.3: O T HA VAL 62 - QG2 VAL 62 2.79 +/- 0.32 63.415% * 97.3567% (0.21 10.0 10.00 3.40 46.53) = 99.039% kept HA ILE 48 - QG2 VAL 62 5.09 +/- 2.04 26.269% * 2.2624% (0.05 1.0 1.00 2.09 23.53) = 0.953% kept HD3 PRO 31 - QG2 VAL 62 9.52 +/- 2.49 5.038% * 0.0386% (0.08 1.0 1.00 0.02 0.02) = 0.003% HB2 SER 69 - QG2 VAL 62 10.66 +/- 2.67 2.737% * 0.0624% (0.14 1.0 1.00 0.02 0.02) = 0.003% HA VAL 80 - QG2 VAL 62 20.31 +/- 4.13 0.441% * 0.0893% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA THR 39 - QG2 VAL 62 12.89 +/- 2.13 0.817% * 0.0423% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - QG2 VAL 62 14.61 +/- 2.61 0.608% * 0.0423% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 VAL 62 15.65 +/- 2.12 0.464% * 0.0394% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB THR 79 - QG2 VAL 62 21.87 +/- 4.21 0.211% * 0.0666% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 133 (3.45, 0.73, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 138 (3.08, 0.89, 22.12 ppm): 6 chemical-shift based assignments, quality = 0.595, support = 3.88, residual support = 49.0: O T HA VAL 47 - QG1 VAL 47 2.84 +/- 0.34 34.145% * 77.3165% (0.77 10.0 10.00 3.88 48.96) = 67.882% kept O T HA VAL 47 - QG2 VAL 47 2.32 +/- 0.34 55.425% * 22.5302% (0.22 10.0 10.00 3.90 48.96) = 32.109% kept HB3 ASP- 25 - QG1 VAL 47 11.00 +/- 3.39 2.131% * 0.0876% (0.87 1.0 1.00 0.02 0.02) = 0.005% HA1 GLY 58 - QG1 VAL 47 8.20 +/- 2.81 3.480% * 0.0312% (0.31 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 25 - QG2 VAL 47 11.46 +/- 3.59 1.350% * 0.0255% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - QG2 VAL 47 8.85 +/- 2.93 3.469% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.84, 0.93, 22.15 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 2.3, residual support = 6.49: HA1 GLY 58 - QG2 VAL 62 8.32 +/- 1.77 40.698% * 97.8192% (0.25 2.33 6.58) = 98.692% kept HA1 GLY 58 - QG1 VAL 47 8.20 +/- 2.81 44.250% * 0.9858% (0.30 0.02 0.02) = 1.081% kept HB3 ASN 119 - QG1 VAL 47 17.05 +/- 4.01 8.861% * 0.6458% (0.19 0.02 0.02) = 0.142% kept HB3 ASN 119 - QG2 VAL 62 19.80 +/- 3.78 6.191% * 0.5492% (0.17 0.02 0.02) = 0.084% Distance limit 5.50 A violated in 8 structures by 1.58 A, kept. Peak 140 (2.48, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 142 (2.46, 0.96, 22.04 ppm): 4 chemical-shift based assignments, quality = 0.0821, support = 2.17, residual support = 5.8: HA1 GLY 58 - QG2 VAL 62 8.32 +/- 1.77 34.671% * 73.2932% (0.10 2.33 6.58) = 67.799% kept HG3 GLU- 45 - QG2 VAL 62 6.81 +/- 3.63 45.950% * 26.0974% (0.05 1.83 4.19) = 31.995% kept HB VAL 40 - QG2 VAL 62 12.07 +/- 2.25 14.521% * 0.4920% (0.08 0.02 0.02) = 0.191% kept HG3 PRO 35 - QG2 VAL 62 16.90 +/- 2.32 4.858% * 0.1174% (0.02 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 7 structures by 0.89 A, kept. Peak 143 (2.23, 4.28, 63.44 ppm): 26 chemical-shift based assignments, quality = 0.431, support = 1.16, residual support = 1.65: HG3 GLU- 18 - HA PRO 104 8.00 +/- 3.33 12.436% * 42.6276% (0.47 1.38 0.75) = 63.261% kept HG3 GLU- 75 - HA PRO 104 10.54 +/- 3.25 6.918% * 26.9342% (0.48 0.85 0.96) = 22.235% kept HB2 LYS+ 113 - HA PRO 112 4.18 +/- 0.35 28.163% * 1.9835% (0.03 1.00 14.22) = 6.666% kept HG3 MET 118 - HA PRO 104 14.11 +/- 4.61 7.118% * 3.4562% (0.51 0.10 0.02) = 2.936% kept HA1 GLY 58 - HA PRO 104 18.30 +/- 5.74 2.030% * 11.1967% (0.20 0.87 0.57) = 2.712% kept HG3 MET 126 - HA PRO 104 20.79 +/- 7.36 1.186% * 7.5697% (0.34 0.34 0.02) = 1.072% kept HA1 GLY 58 - HA PRO 112 17.90 +/- 4.91 1.378% * 1.2554% (0.06 0.33 0.02) = 0.206% kept HG3 GLU- 107 - HA PRO 104 10.89 +/- 1.71 1.949% * 0.5981% (0.45 0.02 0.02) = 0.139% kept HG3 GLU- 109 - HA PRO 104 12.60 +/- 2.39 1.507% * 0.5007% (0.38 0.02 0.02) = 0.090% HG3 GLU- 109 - HA PRO 112 10.18 +/- 2.20 4.934% * 0.1456% (0.11 0.02 0.02) = 0.086% HB2 LYS+ 113 - HA PRO 104 12.10 +/- 2.89 4.636% * 0.1364% (0.10 0.02 0.02) = 0.075% HG3 MET 118 - HA PRO 112 12.38 +/- 4.02 2.915% * 0.1965% (0.15 0.02 0.02) = 0.068% HB VAL 80 - HA PRO 104 12.32 +/- 3.85 2.865% * 0.1917% (0.15 0.02 0.02) = 0.066% HG3 GLU- 54 - HA PRO 112 17.56 +/- 6.96 7.424% * 0.0619% (0.05 0.02 0.02) = 0.055% HB2 GLU- 50 - HA PRO 104 17.71 +/- 4.07 0.661% * 0.5759% (0.44 0.02 0.02) = 0.045% HG3 GLU- 107 - HA PRO 112 13.56 +/- 3.25 2.056% * 0.1739% (0.13 0.02 0.02) = 0.043% HG3 GLU- 18 - HA PRO 112 13.97 +/- 4.76 1.961% * 0.1798% (0.14 0.02 0.02) = 0.042% HB3 PRO 52 - HA PRO 104 21.41 +/- 4.71 0.472% * 0.6895% (0.52 0.02 0.02) = 0.039% HG2 GLU- 56 - HA PRO 104 21.01 +/- 6.12 0.595% * 0.4460% (0.34 0.02 0.02) = 0.032% HG3 MET 126 - HA PRO 112 22.31 +/- 7.03 1.799% * 0.1297% (0.10 0.02 0.02) = 0.028% HG3 GLU- 75 - HA PRO 112 16.71 +/- 4.35 1.020% * 0.1850% (0.14 0.02 0.02) = 0.023% HB VAL 80 - HA PRO 112 16.30 +/- 5.10 2.819% * 0.0557% (0.04 0.02 0.02) = 0.019% HG3 GLU- 54 - HA PRO 104 20.56 +/- 6.31 0.694% * 0.2128% (0.16 0.02 0.02) = 0.018% HG2 GLU- 56 - HA PRO 112 19.57 +/- 5.99 1.108% * 0.1297% (0.10 0.02 0.02) = 0.017% HB3 PRO 52 - HA PRO 112 19.22 +/- 5.16 0.680% * 0.2005% (0.15 0.02 0.02) = 0.016% HB2 GLU- 50 - HA PRO 112 18.03 +/- 4.74 0.674% * 0.1674% (0.13 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.04, 0.95, 22.08 ppm): 14 chemical-shift based assignments, quality = 0.217, support = 3.48, residual support = 42.6: O T HB VAL 62 - QG2 VAL 62 2.13 +/- 0.01 51.871% * 61.2606% (0.22 10.0 10.00 3.59 46.53) = 90.865% kept T HB2 LYS+ 44 - QG2 VAL 62 7.99 +/- 3.02 4.746% * 22.8283% (0.11 1.0 10.00 1.52 1.86) = 3.098% kept HB3 GLU- 45 - QG2 VAL 62 6.54 +/- 3.79 19.132% * 5.4521% (0.16 1.0 1.00 2.43 4.19) = 2.983% kept HB2 GLU- 45 - QG2 VAL 62 6.89 +/- 3.65 11.846% * 8.7032% (0.19 1.0 1.00 3.37 4.19) = 2.948% kept HG2 GLU- 64 - QG2 VAL 62 5.52 +/- 1.51 9.878% * 0.3522% (0.04 1.0 1.00 0.65 8.60) = 0.099% T HG3 PRO 86 - QG2 VAL 62 16.36 +/- 2.59 0.148% * 0.6126% (0.22 1.0 10.00 0.02 0.02) = 0.003% T HB3 LYS+ 110 - QG2 VAL 62 19.67 +/- 3.87 0.146% * 0.5965% (0.22 1.0 10.00 0.02 0.02) = 0.002% HB3 PRO 31 - QG2 VAL 62 10.40 +/- 2.26 0.705% * 0.0301% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 62 11.29 +/- 3.20 0.742% * 0.0122% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 62 15.77 +/- 3.50 0.208% * 0.0391% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 62 20.51 +/- 4.09 0.102% * 0.0536% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 62 17.28 +/- 2.91 0.158% * 0.0232% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 62 17.18 +/- 3.11 0.176% * 0.0191% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 62 16.70 +/- 3.01 0.142% * 0.0172% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.66, 4.28, 63.54 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 0.02, residual support = 0.0504: T HG3 ARG+ 84 - HA PRO 104 9.61 +/- 2.60 18.833% * 39.3154% (0.43 10.00 0.02 0.02) = 59.162% kept T HB3 MET 126 - HA PRO 104 20.42 +/- 7.72 6.877% * 37.2735% (0.41 10.00 0.02 0.02) = 20.483% kept T HG3 ARG+ 84 - HA PRO 112 12.52 +/- 4.39 14.005% * 10.7417% (0.12 10.00 0.02 0.27) = 12.020% kept HB3 MET 97 - HA PRO 104 11.67 +/- 2.94 13.142% * 3.1762% (0.35 1.00 0.02 0.02) = 3.335% kept HB3 ARG+ 22 - HA PRO 104 13.91 +/- 3.06 7.946% * 2.8549% (0.31 1.00 0.02 0.02) = 1.813% kept HB VAL 99 - HA PRO 104 12.98 +/- 1.59 8.218% * 1.5598% (0.17 1.00 0.02 0.02) = 1.024% kept HD3 LYS+ 55 - HA PRO 104 20.09 +/- 4.72 5.687% * 1.5598% (0.17 1.00 0.02 0.02) = 0.709% kept HB3 MET 126 - HA PRO 112 21.91 +/- 6.81 6.083% * 1.0184% (0.11 1.00 0.02 0.02) = 0.495% kept HB3 ARG+ 22 - HA PRO 112 14.68 +/- 4.22 6.316% * 0.7800% (0.09 1.00 0.02 0.02) = 0.394% kept HB3 MET 97 - HA PRO 112 18.03 +/- 4.08 3.579% * 0.8678% (0.10 1.00 0.02 0.02) = 0.248% kept HD3 LYS+ 55 - HA PRO 112 19.12 +/- 4.47 5.064% * 0.4262% (0.05 1.00 0.02 0.02) = 0.172% kept HB VAL 99 - HA PRO 112 17.35 +/- 4.16 4.250% * 0.4262% (0.05 1.00 0.02 0.02) = 0.145% kept Distance limit 5.50 A violated in 9 structures by 1.61 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 147 (1.19, -0.03, 22.24 ppm): 6 chemical-shift based assignments, quality = 0.319, support = 4.54, residual support = 90.9: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 49.397% * 36.8410% (0.35 10.0 1.00 5.40 104.55) = 58.954% kept O HB2 LEU 74 - QD1 LEU 74 2.54 +/- 0.36 32.075% * 24.8207% (0.23 10.0 1.00 3.73 104.55) = 25.790% kept T HB ILE 68 - QD1 LEU 74 6.31 +/- 2.33 12.298% * 38.2832% (0.36 1.0 10.00 2.61 15.13) = 15.252% kept QG2 THR 106 - QD1 LEU 74 8.78 +/- 2.73 4.611% * 0.0202% (0.19 1.0 1.00 0.02 1.92) = 0.003% HB3 LYS+ 66 - QD1 LEU 74 10.71 +/- 3.50 1.216% * 0.0264% (0.25 1.0 1.00 0.02 0.34) = 0.001% HG3 PRO 59 - QD1 LEU 74 14.37 +/- 3.74 0.403% * 0.0085% (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 150 (0.90, -0.03, 22.25 ppm): 14 chemical-shift based assignments, quality = 0.201, support = 5.14, residual support = 96.0: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 49.067% * 65.3646% (0.19 10.0 5.40 104.55) = 90.452% kept HG13 ILE 68 - QD1 LEU 74 5.01 +/- 2.01 12.514% * 16.6762% (0.32 1.0 3.02 15.13) = 5.885% kept QG2 VAL 73 - QD1 LEU 74 4.51 +/- 0.84 7.450% * 8.7881% (0.14 1.0 3.66 21.97) = 1.847% kept QG2 VAL 105 - QD1 LEU 74 6.47 +/- 2.84 13.846% * 2.9621% (0.34 1.0 0.51 3.47) = 1.157% kept QD1 LEU 67 - QD1 LEU 74 8.25 +/- 2.72 4.025% * 5.5860% (0.34 1.0 0.97 16.29) = 0.634% kept QG1 VAL 122 - QD1 LEU 74 11.78 +/- 4.98 2.985% * 0.0756% (0.22 1.0 0.02 1.81) = 0.006% QG2 VAL 87 - QD1 LEU 74 8.67 +/- 1.97 1.540% * 0.1128% (0.33 1.0 0.02 0.02) = 0.005% QG1 VAL 80 - QD1 LEU 74 8.35 +/- 2.23 1.383% * 0.0936% (0.27 1.0 0.02 0.15) = 0.004% QG2 VAL 99 - QD1 LEU 74 7.05 +/- 1.71 2.655% * 0.0439% (0.13 1.0 0.02 6.44) = 0.003% QG1 VAL 47 - QD1 LEU 74 9.54 +/- 2.40 0.949% * 0.1167% (0.34 1.0 0.02 0.02) = 0.003% QG1 VAL 40 - QD1 LEU 74 9.53 +/- 1.98 1.108% * 0.0481% (0.14 1.0 0.02 0.02) = 0.002% QG2 VAL 47 - QD1 LEU 74 10.47 +/- 2.72 0.688% * 0.0569% (0.17 1.0 0.02 0.02) = 0.001% QG2 VAL 122 - QD1 LEU 74 11.73 +/- 4.71 1.383% * 0.0231% (0.07 1.0 0.02 1.81) = 0.001% QG2 VAL 125 - QD1 LEU 74 15.48 +/- 4.94 0.406% * 0.0524% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 154 (0.12, 0.90, 22.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (-0.03, 0.72, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.00626, support = 1.7, residual support = 4.09: QD1 LEU 74 - QG2 VAL 94 3.81 +/- 2.67 100.000% *100.0000% (0.01 1.70 4.09) = 100.000% kept Distance limit 5.50 A violated in 3 structures by 0.60 A, kept. Peak 157 (8.96, 0.70, 21.70 ppm): 5 chemical-shift based assignments, quality = 0.534, support = 2.47, residual support = 4.76: HN THR 96 - QG2 VAL 94 4.19 +/- 0.87 38.102% * 39.1594% (0.42 3.49 8.02) = 54.269% kept HN LEU 17 - QG2 VAL 94 7.24 +/- 3.22 24.260% * 26.9904% (0.66 1.52 1.01) = 23.815% kept HN MET 97 - QG2 VAL 94 4.97 +/- 1.11 27.186% * 19.3980% (0.73 0.99 0.87) = 19.181% kept HN PHE 21 - QG2 VAL 94 9.54 +/- 2.40 5.118% * 8.8801% (0.33 1.00 0.02) = 1.653% kept HN ARG+ 22 - QG2 VAL 94 10.88 +/- 2.26 5.333% * 5.5721% (0.48 0.43 0.02) = 1.081% kept Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 158 (8.78, 1.11, 21.74 ppm): 16 chemical-shift based assignments, quality = 0.389, support = 4.25, residual support = 25.1: HN VAL 62 - QG2 THR 61 2.86 +/- 0.86 32.383% * 36.2720% (0.34 4.96 31.02) = 61.540% kept HN THR 95 - QG2 THR 95 3.61 +/- 0.32 19.017% * 27.5370% (0.35 3.72 16.83) = 27.437% kept HN THR 95 - QG2 THR 96 5.57 +/- 0.74 5.547% * 31.8899% (0.80 1.87 15.26) = 9.268% kept HN PHE 34 - QG2 THR 96 8.27 +/- 4.21 16.266% * 1.3410% (0.46 0.14 0.02) = 1.143% kept HN SER 69 - QG2 THR 95 8.52 +/- 2.96 9.218% * 0.7874% (0.31 0.12 0.02) = 0.380% kept HN SER 69 - QG2 THR 96 7.88 +/- 3.59 10.925% * 0.3026% (0.71 0.02 0.02) = 0.173% kept HN SER 69 - QG2 THR 61 11.13 +/- 1.83 0.781% * 0.3381% (0.79 0.02 0.02) = 0.014% HN PHE 34 - QG2 THR 95 8.96 +/- 3.68 2.043% * 0.0856% (0.20 0.02 0.02) = 0.009% HN SER 69 - QG2 THR 79 16.20 +/- 2.88 0.853% * 0.2040% (0.48 0.02 0.02) = 0.009% HN PHE 34 - QG2 THR 79 17.77 +/- 4.46 1.078% * 0.1332% (0.31 0.02 0.02) = 0.008% HN THR 95 - QG2 THR 79 13.55 +/- 3.19 0.525% * 0.2306% (0.54 0.02 0.02) = 0.006% HN THR 95 - QG2 THR 61 16.08 +/- 2.72 0.236% * 0.3820% (0.90 0.02 0.02) = 0.005% HN PHE 34 - QG2 THR 61 14.33 +/- 2.78 0.361% * 0.2207% (0.52 0.02 0.02) = 0.004% HN VAL 62 - QG2 THR 96 15.58 +/- 3.77 0.388% * 0.1309% (0.31 0.02 0.02) = 0.003% HN VAL 62 - QG2 THR 79 22.12 +/- 4.13 0.176% * 0.0883% (0.21 0.02 0.02) = 0.001% HN VAL 62 - QG2 THR 95 16.65 +/- 3.67 0.202% * 0.0567% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 159 (8.79, 0.69, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.811, support = 4.11, residual support = 12.5: HN THR 95 - QG2 VAL 94 2.56 +/- 0.56 75.233% * 99.2279% (0.81 4.12 12.55) = 99.833% kept HN SER 69 - QG2 VAL 94 6.91 +/- 2.69 21.942% * 0.5569% (0.94 0.02 0.02) = 0.163% kept HN PHE 34 - QG2 VAL 94 9.10 +/- 1.56 2.197% * 0.1011% (0.17 0.02 0.02) = 0.003% HN ASN 57 - QG2 VAL 94 16.96 +/- 3.79 0.627% * 0.1142% (0.19 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 160 (8.61, 0.68, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.729, support = 1.1, residual support = 1.38: HN LYS+ 20 - QG2 VAL 94 6.78 +/- 2.64 47.195% * 84.8655% (0.76 1.16 1.49) = 92.520% kept HN SER 85 - QG2 VAL 94 9.16 +/- 1.80 24.036% * 10.6214% (0.36 0.31 0.02) = 5.897% kept HN THR 39 - QG2 VAL 94 12.37 +/- 3.28 15.339% * 4.1518% (0.21 0.20 0.02) = 1.471% kept HN VAL 80 - QG2 VAL 94 11.81 +/- 2.52 13.429% * 0.3613% (0.19 0.02 0.02) = 0.112% kept Distance limit 5.50 A violated in 5 structures by 0.91 A, kept. Peak 161 (8.27, 1.17, 21.82 ppm): 5 chemical-shift based assignments, quality = 0.177, support = 3.34, residual support = 17.3: HN THR 106 - QG2 THR 106 2.57 +/- 0.74 85.575% * 69.3472% (0.17 3.42 17.67) = 96.789% kept HN ASN 89 - QG2 THR 106 7.93 +/- 2.26 6.601% * 29.5125% (0.33 0.75 6.41) = 3.177% kept HN ASP- 115 - QG2 THR 106 12.62 +/- 3.48 1.956% * 0.4710% (0.20 0.02 0.02) = 0.015% HN ALA 91 - QG2 THR 106 8.40 +/- 2.19 5.317% * 0.1646% (0.07 0.02 0.02) = 0.014% HN ASP- 28 - QG2 THR 106 16.37 +/- 3.25 0.551% * 0.5046% (0.21 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 162 (7.99, -0.11, 21.90 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 5.14, residual support = 50.1: HN LEU 43 - QD1 LEU 43 3.52 +/- 0.52 91.850% * 99.5681% (0.95 5.14 50.11) = 99.987% kept HN MET 126 - QD1 LEU 43 20.21 +/- 6.17 2.899% * 0.2558% (0.63 0.02 0.02) = 0.008% HN SER 27 - QD1 LEU 43 11.21 +/- 2.32 4.096% * 0.0880% (0.22 0.02 0.02) = 0.004% HN LYS+ 111 - QD1 LEU 43 17.09 +/- 2.21 1.154% * 0.0880% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 163 (7.80, 1.32, 21.76 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 0.087, residual support = 0.02: HN ALA 93 - QB ALA 103 7.96 +/- 1.49 27.562% * 70.1396% (0.88 0.11 0.02) = 75.468% kept HN VAL 87 - QB ALA 103 5.81 +/- 1.70 48.610% * 8.8806% (0.61 0.02 0.02) = 16.852% kept HN LYS+ 55 - QB ALA 103 13.75 +/- 4.78 12.686% * 10.3522% (0.71 0.02 0.02) = 5.127% kept HN THR 46 - QB ALA 103 12.30 +/- 2.07 6.583% * 8.3634% (0.57 0.02 0.02) = 2.149% kept HN LYS+ 63 - QB ALA 103 15.44 +/- 2.36 4.559% * 2.2642% (0.15 0.02 0.02) = 0.403% kept Distance limit 5.50 A violated in 2 structures by 0.44 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 164 (7.44, 1.12, 21.77 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 4.28, residual support = 27.8: HN THR 61 - QG2 THR 61 2.56 +/- 0.56 98.229% * 99.1126% (0.69 4.28 27.84) = 99.995% kept HN THR 61 - QG2 THR 96 15.69 +/- 3.20 0.679% * 0.5546% (0.82 0.02 0.02) = 0.004% HN THR 61 - QG2 THR 95 16.67 +/- 3.07 0.799% * 0.1033% (0.15 0.02 0.02) = 0.001% HN THR 61 - QG2 THR 79 21.73 +/- 4.15 0.293% * 0.2295% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 165 (7.34, 1.32, 21.79 ppm): 7 chemical-shift based assignments, quality = 0.555, support = 1.05, residual support = 6.54: HE22 GLN 102 - QB ALA 103 3.62 +/- 1.43 47.175% * 11.3856% (0.22 1.18 17.31) = 33.243% kept QE PHE 34 - QB ALA 103 8.64 +/- 2.83 13.655% * 33.9404% (0.79 0.98 1.19) = 28.684% kept HZ PHE 34 - QB ALA 103 9.67 +/- 3.18 12.798% * 32.3414% (0.79 0.93 1.19) = 25.617% kept QD PHE 34 - QB ALA 103 9.40 +/- 3.04 9.106% * 21.0823% (0.40 1.21 1.19) = 11.881% kept HZ2 TRP 51 - QB ALA 103 9.87 +/- 4.28 10.916% * 0.6950% (0.79 0.02 0.02) = 0.470% kept HN ARG+ 84 - QB ALA 103 8.87 +/- 2.19 5.055% * 0.2643% (0.30 0.02 0.02) = 0.083% HN VAL 47 - QB ALA 103 12.38 +/- 2.15 1.295% * 0.2909% (0.33 0.02 0.02) = 0.023% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 166 (7.34, -0.11, 21.86 ppm): 7 chemical-shift based assignments, quality = 0.861, support = 2.0, residual support = 7.58: QE PHE 34 - QD1 LEU 43 3.27 +/- 0.98 32.289% * 40.5458% (0.96 2.10 7.59) = 45.136% kept HZ PHE 34 - QD1 LEU 43 4.23 +/- 1.69 24.332% * 33.2289% (0.96 1.72 7.59) = 27.875% kept QD PHE 34 - QD1 LEU 43 3.72 +/- 0.91 30.740% * 25.3785% (0.59 2.12 7.59) = 26.896% kept HN VAL 47 - QD1 LEU 43 7.24 +/- 1.94 9.119% * 0.2075% (0.52 0.02 0.02) = 0.065% HZ2 TRP 51 - QD1 LEU 43 11.94 +/- 2.44 1.520% * 0.3865% (0.96 0.02 0.02) = 0.020% HN ARG+ 84 - QD1 LEU 43 14.89 +/- 2.68 0.764% * 0.1920% (0.48 0.02 0.02) = 0.005% HE22 GLN 102 - QD1 LEU 43 11.19 +/- 2.52 1.236% * 0.0608% (0.15 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (7.05, 1.32, 21.79 ppm): 2 chemical-shift based assignments, quality = 0.765, support = 1.12, residual support = 2.39: T QE PHE 21 - QB ALA 103 7.63 +/- 2.68 52.551% * 99.8162% (0.77 10.00 1.12 2.39) = 99.834% kept QD TYR 83 - QB ALA 103 7.98 +/- 2.28 47.449% * 0.1838% (0.79 1.00 0.02 0.02) = 0.166% kept Distance limit 5.50 A violated in 6 structures by 1.22 A, kept. Peak 168 (7.04, -0.10, 21.91 ppm): 2 chemical-shift based assignments, quality = 0.97, support = 2.89, residual support = 9.4: QE PHE 21 - QD1 LEU 43 6.29 +/- 2.57 76.748% * 99.5821% (0.97 2.89 9.41) = 99.873% kept QD TYR 83 - QD1 LEU 43 12.57 +/- 3.04 23.252% * 0.4179% (0.59 0.02 0.02) = 0.127% kept Distance limit 5.50 A violated in 7 structures by 1.29 A, kept. Peak 169 (6.87, -0.11, 21.86 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 1.99, residual support = 9.4: QD PHE 21 - QD1 LEU 43 6.38 +/- 1.85 50.859% * 57.3201% (0.55 2.34 9.41) = 61.833% kept HZ PHE 21 - QD1 LEU 43 7.38 +/- 3.30 42.724% * 42.0199% (0.67 1.42 9.41) = 38.077% kept HD21 ASN 119 - QD1 LEU 43 16.02 +/- 3.85 6.417% * 0.6600% (0.74 0.02 0.02) = 0.090% Distance limit 5.50 A violated in 4 structures by 0.87 A, kept. Peak 170 (4.84, 0.70, 21.72 ppm): 4 chemical-shift based assignments, quality = 0.246, support = 2.71, residual support = 10.7: HA THR 95 - QG2 VAL 94 3.88 +/- 0.54 53.481% * 40.6289% (0.25 2.92 12.55) = 66.381% kept HA ASN 89 - QG2 VAL 94 6.15 +/- 1.64 24.695% * 23.8662% (0.16 2.61 12.25) = 18.006% kept HA MET 97 - QG2 VAL 94 6.39 +/- 1.02 14.418% * 35.3830% (0.33 1.91 0.87) = 15.585% kept HA GLU- 107 - QG2 VAL 94 11.40 +/- 2.83 7.405% * 0.1219% (0.11 0.02 0.02) = 0.028% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.79, 1.17, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.149, support = 1.58, residual support = 5.32: HA GLU- 107 - QG2 THR 106 4.74 +/- 0.82 52.213% * 57.8213% (0.17 1.49 5.07) = 77.747% kept HA ASN 89 - QG2 THR 106 7.86 +/- 1.80 21.713% * 38.5248% (0.08 1.97 6.41) = 21.542% kept HA LYS+ 113 - QG2 THR 106 11.23 +/- 2.99 12.399% * 1.4341% (0.31 0.02 0.02) = 0.458% kept HA PRO 116 - QG2 THR 106 11.83 +/- 2.94 4.847% * 1.0984% (0.23 0.02 0.02) = 0.137% kept HA ASP- 115 - QG2 THR 106 13.45 +/- 3.25 3.582% * 0.8413% (0.18 0.02 0.02) = 0.078% HA MET 97 - QG2 THR 106 15.66 +/- 2.63 5.245% * 0.2801% (0.06 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 172 (4.72, 1.11, 21.83 ppm): 16 chemical-shift based assignments, quality = 0.754, support = 0.455, residual support = 0.137: HA PRO 31 - QG2 THR 96 8.85 +/- 3.43 13.281% * 27.3632% (0.87 0.37 0.02) = 41.741% kept HA PRO 31 - QG2 THR 61 10.46 +/- 2.77 8.501% * 33.0762% (0.97 0.40 0.02) = 32.299% kept HA ASN 89 - QG2 THR 95 10.69 +/- 1.86 7.748% * 12.0604% (0.10 1.36 1.11) = 10.733% kept HA ASN 89 - QG2 THR 96 11.31 +/- 2.00 6.587% * 5.8546% (0.28 0.24 0.02) = 4.430% kept HA2 GLY 30 - QG2 THR 95 10.93 +/- 3.92 8.527% * 2.8791% (0.29 0.12 0.02) = 2.820% kept HA ASN 89 - QG2 THR 61 16.15 +/- 2.58 1.879% * 12.1200% (0.31 0.46 0.02) = 2.616% kept HA2 GLY 30 - QG2 THR 61 10.14 +/- 3.27 12.903% * 1.4865% (0.87 0.02 0.02) = 2.203% kept HA2 GLY 30 - QG2 THR 96 9.99 +/- 3.92 10.042% * 1.3445% (0.79 0.02 0.02) = 1.551% kept HA PRO 31 - QG2 THR 95 9.82 +/- 3.56 7.880% * 0.5537% (0.32 0.02 0.02) = 0.501% kept HA PRO 31 - QG2 THR 79 17.23 +/- 3.23 3.302% * 1.1330% (0.66 0.02 0.02) = 0.430% kept HA2 GLY 30 - QG2 THR 79 17.28 +/- 2.83 2.096% * 1.0184% (0.59 0.02 0.02) = 0.245% kept HA ASN 89 - QG2 THR 79 12.95 +/- 2.19 4.472% * 0.3624% (0.21 0.02 0.02) = 0.186% kept HA MET 118 - QG2 THR 79 16.13 +/- 4.22 5.516% * 0.1752% (0.10 0.02 0.02) = 0.111% kept HA MET 118 - QG2 THR 96 17.82 +/- 3.51 1.926% * 0.2313% (0.14 0.02 0.02) = 0.051% HA MET 118 - QG2 THR 61 18.81 +/- 3.40 1.555% * 0.2558% (0.15 0.02 0.02) = 0.046% HA MET 118 - QG2 THR 95 17.68 +/- 4.16 3.784% * 0.0856% (0.05 0.02 0.02) = 0.037% Distance limit 5.15 A violated in 5 structures by 0.97 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 173 (4.52, 1.32, 21.79 ppm): 10 chemical-shift based assignments, quality = 0.507, support = 5.93, residual support = 49.6: HA ASN 89 - QB ALA 103 3.53 +/- 0.41 46.391% * 86.0797% (0.51 6.07 50.84) = 97.539% kept HA VAL 73 - QB ALA 103 7.41 +/- 1.73 9.009% * 4.8114% (0.29 0.60 0.02) = 1.059% kept HA LYS+ 55 - QB ALA 103 13.91 +/- 5.02 4.675% * 7.1245% (0.64 0.40 0.02) = 0.813% kept HA LEU 17 - QB ALA 103 6.05 +/- 2.73 28.078% * 0.7826% (0.16 0.18 0.02) = 0.537% kept HB THR 46 - QB ALA 103 12.46 +/- 2.68 1.913% * 0.3574% (0.64 0.02 0.02) = 0.017% HA LYS+ 78 - QB ALA 103 13.17 +/- 2.35 1.220% * 0.4111% (0.74 0.02 0.02) = 0.012% HA SER 77 - QB ALA 103 11.82 +/- 2.66 2.799% * 0.1679% (0.30 0.02 0.02) = 0.011% HA ASN 76 - QB ALA 103 9.92 +/- 1.95 3.109% * 0.0666% (0.12 0.02 0.02) = 0.005% HA CYS 123 - QB ALA 103 13.26 +/- 3.49 1.440% * 0.1227% (0.22 0.02 0.02) = 0.004% HA THR 79 - QB ALA 103 12.62 +/- 2.35 1.368% * 0.0759% (0.14 0.02 0.02) = 0.003% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.37, 1.11, 21.80 ppm): 52 chemical-shift based assignments, quality = 0.269, support = 3.76, residual support = 25.0: O T HB THR 61 - QG2 THR 61 2.16 +/- 0.02 41.668% * 37.6761% (0.18 10.0 10.00 4.11 27.84) = 85.287% kept HA LYS+ 60 - QG2 THR 61 4.36 +/- 0.71 6.136% * 21.9905% (0.83 1.0 1.00 2.58 16.07) = 7.330% kept HA ASN 57 - QG2 THR 61 9.03 +/- 2.42 8.639% * 5.3126% (0.74 1.0 1.00 0.70 0.02) = 2.493% kept HA VAL 73 - QG2 THR 96 7.62 +/- 2.77 4.428% * 9.6608% (0.94 1.0 1.00 1.01 0.32) = 2.324% kept HA1 GLY 26 - QG2 THR 61 10.00 +/- 5.49 10.354% * 2.3298% (0.64 1.0 1.00 0.36 0.02) = 1.311% kept HA VAL 73 - QG2 THR 95 7.38 +/- 2.06 2.310% * 5.5406% (0.27 1.0 1.00 2.00 8.27) = 0.695% kept HA VAL 94 - QG2 THR 95 5.22 +/- 0.33 3.172% * 0.7767% (0.04 1.0 1.00 1.82 12.55) = 0.134% kept T HA ALA 37 - QG2 THR 96 12.37 +/- 4.67 1.087% * 1.6053% (0.78 1.0 10.00 0.02 0.02) = 0.095% HA ASN 89 - QG2 THR 95 10.69 +/- 1.86 0.586% * 2.9331% (0.21 1.0 1.00 1.36 1.11) = 0.093% HA2 GLY 26 - QG2 THR 61 9.77 +/- 4.93 8.175% * 0.1837% (0.90 1.0 1.00 0.02 0.02) = 0.082% HA ASN 89 - QG2 THR 96 11.31 +/- 2.00 0.427% * 1.8319% (0.73 1.0 1.00 0.24 0.02) = 0.043% HA ASN 89 - QG2 THR 61 16.15 +/- 2.58 0.137% * 3.3977% (0.72 1.0 1.00 0.46 0.02) = 0.025% T HA ALA 37 - QG2 THR 95 12.92 +/- 4.01 0.664% * 0.4619% (0.23 1.0 10.00 0.02 0.02) = 0.017% HA TRP 51 - QG2 THR 61 9.46 +/- 3.06 2.065% * 0.1078% (0.53 1.0 1.00 0.02 0.02) = 0.012% T HA ALA 37 - QG2 THR 61 17.41 +/- 2.42 0.100% * 1.5902% (0.78 1.0 10.00 0.02 0.02) = 0.009% HA THR 38 - QG2 THR 96 11.46 +/- 4.31 0.828% * 0.1855% (0.91 1.0 1.00 0.02 0.02) = 0.008% T HA ALA 37 - QG2 THR 79 20.87 +/- 4.90 0.090% * 0.9439% (0.46 1.0 10.00 0.02 0.02) = 0.005% HA VAL 73 - QG2 THR 79 11.54 +/- 2.13 0.618% * 0.1130% (0.55 1.0 1.00 0.02 0.02) = 0.004% T HB THR 61 - QG2 THR 96 15.57 +/- 3.16 0.176% * 0.3803% (0.19 1.0 10.00 0.02 0.02) = 0.004% HA LYS+ 60 - QG2 THR 96 15.75 +/- 3.53 0.319% * 0.1724% (0.84 1.0 1.00 0.02 0.02) = 0.003% HA VAL 94 - QG2 THR 96 6.89 +/- 1.01 1.576% * 0.0297% (0.14 1.0 1.00 0.02 8.02) = 0.003% HA THR 38 - QG2 THR 95 12.25 +/- 3.93 0.860% * 0.0534% (0.26 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 117 - QG2 THR 79 15.54 +/- 3.55 0.358% * 0.1013% (0.50 1.0 1.00 0.02 0.02) = 0.002% HA THR 38 - QG2 THR 61 14.94 +/- 2.60 0.175% * 0.1837% (0.90 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 26 - QG2 THR 96 15.65 +/- 2.90 0.153% * 0.1855% (0.91 1.0 1.00 0.02 0.02) = 0.002% HA ASN 89 - QG2 THR 79 12.95 +/- 2.19 0.322% * 0.0880% (0.43 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 60 - QG2 THR 95 16.73 +/- 3.72 0.557% * 0.0496% (0.24 1.0 1.00 0.02 0.02) = 0.002% HA VAL 73 - QG2 THR 61 15.74 +/- 2.29 0.144% * 0.1904% (0.93 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - QG2 THR 96 16.87 +/- 3.24 0.143% * 0.1724% (0.84 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - QG2 THR 61 17.75 +/- 3.76 0.138% * 0.1707% (0.83 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - QG2 THR 96 16.23 +/- 3.10 0.147% * 0.1320% (0.64 1.0 1.00 0.02 0.02) = 0.001% T HB THR 61 - QG2 THR 79 22.09 +/- 4.31 0.079% * 0.2236% (0.11 1.0 10.00 0.02 0.02) = 0.001% HA TRP 51 - QG2 THR 96 17.50 +/- 3.56 0.136% * 0.1088% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 96 18.98 +/- 3.70 0.084% * 0.1539% (0.75 1.0 1.00 0.02 0.02) = 0.001% HA THR 38 - QG2 THR 79 20.05 +/- 4.44 0.108% * 0.1091% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA SER 88 - QG2 THR 96 13.95 +/- 2.34 0.233% * 0.0479% (0.23 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - QG2 THR 79 18.03 +/- 2.92 0.098% * 0.1091% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - QG2 THR 79 18.17 +/- 3.55 0.114% * 0.0776% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 79 13.54 +/- 3.11 0.484% * 0.0174% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 79 15.06 +/- 2.94 0.294% * 0.0282% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 79 23.63 +/- 4.75 0.085% * 0.0905% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 95 16.71 +/- 3.62 0.152% * 0.0496% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 79 21.83 +/- 4.37 0.071% * 0.1013% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 61 16.70 +/- 2.84 0.225% * 0.0294% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 16.74 +/- 2.88 0.117% * 0.0534% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 95 12.91 +/- 2.14 0.416% * 0.0138% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 16.86 +/- 3.00 0.120% * 0.0475% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 21.35 +/- 3.70 0.064% * 0.0640% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 95 17.37 +/- 3.01 0.105% * 0.0380% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 19.69 +/- 3.47 0.083% * 0.0443% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 18.26 +/- 3.20 0.113% * 0.0313% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 16.59 +/- 3.79 0.268% * 0.0109% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 184 (4.31, 1.17, 21.82 ppm): 9 chemical-shift based assignments, quality = 0.0949, support = 1.78, residual support = 16.6: O T HA THR 106 - QG2 THR 106 2.78 +/- 0.35 59.247% * 63.1294% (0.08 10.0 10.00 1.81 17.67) = 92.492% kept HA ASN 89 - QG2 THR 106 7.86 +/- 1.80 7.684% * 23.5443% (0.30 1.0 1.00 1.97 6.41) = 4.474% kept HA VAL 73 - QG2 THR 106 10.03 +/- 3.38 13.750% * 8.0849% (0.30 1.0 1.00 0.66 0.39) = 2.749% kept HA LEU 90 - QG2 THR 106 8.89 +/- 2.50 5.257% * 1.2548% (0.12 1.0 1.00 0.26 0.02) = 0.163% kept HA PRO 104 - QG2 THR 106 6.49 +/- 1.40 8.991% * 0.2271% (0.28 1.0 1.00 0.02 0.43) = 0.050% T HA ILE 29 - QG2 THR 106 15.60 +/- 2.17 0.417% * 2.8105% (0.35 1.0 10.00 0.02 0.02) = 0.029% T HA VAL 94 - QG2 THR 106 10.50 +/- 2.18 1.427% * 0.6313% (0.08 1.0 10.00 0.02 0.02) = 0.022% HA PRO 112 - QG2 THR 106 10.56 +/- 3.09 3.009% * 0.2682% (0.34 1.0 1.00 0.02 0.02) = 0.020% HB THR 61 - QG2 THR 106 20.21 +/- 3.96 0.218% * 0.0497% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.17, 1.17, 21.83 ppm): 6 chemical-shift based assignments, quality = 0.338, support = 1.82, residual support = 5.67: HA ASN 89 - QG2 THR 106 7.86 +/- 1.80 31.049% * 83.4595% (0.37 1.00 1.97 6.41) = 87.901% kept HB2 SER 88 - QG2 THR 106 8.47 +/- 2.76 27.951% * 8.5773% (0.09 1.00 0.88 0.26) = 8.132% kept HA VAL 73 - QG2 THR 106 10.03 +/- 3.38 24.750% * 4.1712% (0.06 1.00 0.66 0.39) = 3.502% kept T HA LYS+ 44 - QG2 THR 106 17.97 +/- 3.19 2.665% * 3.1464% (0.14 10.00 0.02 0.02) = 0.284% kept HA MET 126 - QG2 THR 106 17.97 +/- 6.60 11.258% * 0.4269% (0.19 1.00 0.02 0.02) = 0.163% kept HA GLU- 64 - QG2 THR 106 21.61 +/- 4.03 2.327% * 0.2187% (0.10 1.00 0.02 0.02) = 0.017% Distance limit 4.33 A violated in 13 structures by 1.93 A, kept. Peak 187 (4.11, 1.32, 21.78 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 5.7, residual support = 46.9: HA ASN 89 - QB ALA 103 3.53 +/- 0.41 51.981% * 69.3740% (0.88 1.00 6.07 50.84) = 91.938% kept HA VAL 105 - QB ALA 103 5.75 +/- 0.61 13.422% * 18.3816% (0.82 1.00 1.73 2.00) = 6.290% kept HB THR 106 - QB ALA 103 7.82 +/- 1.57 8.159% * 6.3369% (0.79 1.00 0.61 0.02) = 1.318% kept HD2 PRO 59 - QB ALA 103 13.96 +/- 4.45 3.559% * 3.0963% (0.30 1.00 0.79 0.02) = 0.281% kept T HA THR 46 - QB ALA 103 13.11 +/- 2.61 1.965% * 2.2981% (0.88 10.00 0.02 0.02) = 0.115% kept HA ALA 70 - QB ALA 103 11.03 +/- 3.30 6.217% * 0.1397% (0.54 1.00 0.02 0.02) = 0.022% HA ARG+ 53 - QB ALA 103 14.02 +/- 4.78 3.713% * 0.1844% (0.71 1.00 0.02 0.02) = 0.017% HA2 GLY 71 - QB ALA 103 10.51 +/- 2.53 8.707% * 0.0456% (0.18 1.00 0.02 0.02) = 0.010% HA LYS+ 44 - QB ALA 103 11.64 +/- 2.21 2.277% * 0.1435% (0.55 1.00 0.02 0.02) = 0.008% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 189 (3.95, 3.94, 63.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 190 (3.93, 0.70, 21.72 ppm): 11 chemical-shift based assignments, quality = 0.631, support = 1.88, residual support = 7.94: T HB THR 96 - QG2 VAL 94 5.11 +/- 1.38 21.856% * 74.3275% (0.65 10.00 1.74 8.02) = 77.767% kept HA LEU 74 - QG2 VAL 94 5.34 +/- 2.27 21.848% * 7.9726% (0.66 1.00 1.85 4.09) = 8.338% kept HA THR 96 - QG2 VAL 94 4.70 +/- 1.02 25.572% * 6.5298% (0.37 1.00 2.68 8.02) = 7.994% kept HA ASN 89 - QG2 VAL 94 6.15 +/- 1.64 11.340% * 10.7740% (0.63 1.00 2.61 12.25) = 5.849% kept HB3 CYS 121 - QG2 VAL 94 14.45 +/- 5.07 3.568% * 0.0844% (0.65 1.00 0.02 0.02) = 0.014% HB3 SER 77 - QG2 VAL 94 9.91 +/- 2.61 3.823% * 0.0581% (0.45 1.00 0.02 0.02) = 0.011% HA1 GLY 114 - QG2 VAL 94 11.97 +/- 2.74 4.357% * 0.0354% (0.27 1.00 0.02 0.02) = 0.007% HA VAL 122 - QG2 VAL 94 15.36 +/- 4.89 1.759% * 0.0795% (0.61 1.00 0.02 0.02) = 0.007% HB2 SER 77 - QG2 VAL 94 10.38 +/- 2.67 3.138% * 0.0419% (0.32 1.00 0.02 0.02) = 0.006% HA LYS+ 44 - QG2 VAL 94 11.74 +/- 2.28 1.581% * 0.0775% (0.59 1.00 0.02 0.02) = 0.006% HA ILE 48 - QG2 VAL 94 13.74 +/- 2.75 1.158% * 0.0190% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.73, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.929, support = 3.35, residual support = 49.6: T HA LEU 43 - QD1 LEU 43 3.59 +/- 0.45 52.850% * 96.8684% (0.94 10.00 3.36 50.11) = 98.757% kept HA LYS+ 44 - QD1 LEU 43 5.20 +/- 1.18 27.512% * 2.1444% (0.14 1.00 2.88 8.07) = 1.138% kept HA ILE 48 - QD1 LEU 43 8.90 +/- 1.85 5.557% * 0.8152% (0.92 1.00 0.17 0.02) = 0.087% HA ASN 89 - QD1 LEU 43 10.82 +/- 2.43 6.381% * 0.0768% (0.74 1.00 0.02 0.02) = 0.009% HD3 PRO 104 - QD1 LEU 43 10.13 +/- 2.15 4.791% * 0.0729% (0.71 1.00 0.02 0.02) = 0.007% HB3 SER 27 - QD1 LEU 43 11.96 +/- 2.69 2.908% * 0.0223% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.11, -0.11, 21.86 ppm): 12 chemical-shift based assignments, quality = 0.769, support = 4.29, residual support = 50.1: O T HB3 LEU 43 - QD1 LEU 43 2.66 +/- 0.42 33.656% * 72.1360% (0.99 10.0 10.00 4.26 50.11) = 64.724% kept O T HB2 LEU 43 - QD1 LEU 43 2.28 +/- 0.27 48.739% * 27.1337% (0.37 10.0 10.00 4.36 50.11) = 35.256% kept HA1 GLY 58 - QD1 LEU 43 11.65 +/- 2.68 0.832% * 0.3802% (0.20 1.0 1.00 0.53 0.02) = 0.008% HB2 ASP- 28 - QD1 LEU 43 9.05 +/- 2.80 7.378% * 0.0180% (0.25 1.0 1.00 0.02 0.02) = 0.004% HB VAL 47 - QD1 LEU 43 8.28 +/- 2.74 6.102% * 0.0180% (0.25 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 75 - QD1 LEU 43 10.24 +/- 2.97 1.376% * 0.0696% (0.95 1.0 1.00 0.02 0.02) = 0.003% HB VAL 65 - QD1 LEU 43 10.72 +/- 1.85 0.698% * 0.0525% (0.72 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 56 - QD1 LEU 43 14.12 +/- 3.29 0.389% * 0.0723% (0.99 1.0 1.00 0.02 0.02) = 0.001% HB VAL 87 - QD1 LEU 43 13.66 +/- 3.79 0.444% * 0.0497% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB VAL 125 - QD1 LEU 43 21.00 +/- 5.50 0.158% * 0.0297% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 LEU 43 17.45 +/- 2.82 0.122% * 0.0223% (0.31 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 LEU 43 18.15 +/- 2.78 0.106% * 0.0180% (0.25 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 214 (1.62, -0.11, 21.89 ppm): 10 chemical-shift based assignments, quality = 0.738, support = 3.43, residual support = 5.33: HB2 LEU 67 - QD1 LEU 43 6.13 +/- 2.19 23.649% * 78.9312% (0.78 3.94 6.36) = 83.085% kept HD3 LYS+ 32 - QD1 LEU 43 6.42 +/- 2.36 20.552% * 16.1590% (0.59 1.06 0.29) = 14.782% kept HB3 LYS+ 32 - QD1 LEU 43 6.76 +/- 2.04 16.136% * 2.0001% (0.17 0.46 0.29) = 1.436% kept HB ILE 100 - QD1 LEU 43 9.08 +/- 3.89 16.659% * 0.4011% (0.78 0.02 0.02) = 0.297% kept HG12 ILE 101 - QD1 LEU 43 9.83 +/- 2.58 8.607% * 0.4011% (0.78 0.02 0.02) = 0.154% kept HB3 LEU 17 - QD1 LEU 43 8.82 +/- 1.88 8.399% * 0.3637% (0.70 0.02 0.02) = 0.136% kept HG LEU 23 - QD1 LEU 43 11.17 +/- 2.35 3.173% * 0.3637% (0.70 0.02 0.02) = 0.051% HG3 LYS+ 78 - QD1 LEU 43 16.13 +/- 2.88 1.185% * 0.4964% (0.96 0.02 0.02) = 0.026% HG2 LYS+ 110 - QD1 LEU 43 17.31 +/- 2.63 0.824% * 0.4492% (0.87 0.02 0.02) = 0.016% HG3 LYS+ 110 - QD1 LEU 43 17.35 +/- 2.66 0.816% * 0.4345% (0.84 0.02 0.02) = 0.016% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 224 (1.42, -0.11, 21.88 ppm): 11 chemical-shift based assignments, quality = 0.769, support = 1.35, residual support = 5.04: T QG2 THR 38 - QD1 LEU 43 3.77 +/- 1.62 31.346% * 59.0788% (0.75 10.00 0.97 4.02) = 74.868% kept HD3 LYS+ 44 - QD1 LEU 43 6.88 +/- 1.90 17.109% * 20.3759% (0.98 1.00 2.55 8.07) = 14.093% kept QB ALA 42 - QD1 LEU 43 4.63 +/- 0.74 16.000% * 14.6752% (0.67 1.00 2.67 9.17) = 9.493% kept HG LEU 74 - QD1 LEU 43 7.93 +/- 2.47 8.266% * 2.1364% (0.37 1.00 0.71 2.48) = 0.714% kept HD3 LYS+ 20 - QD1 LEU 43 7.63 +/- 2.22 10.154% * 1.2033% (0.22 1.00 0.68 0.02) = 0.494% kept QB ALA 37 - QD1 LEU 43 7.47 +/- 1.40 3.624% * 1.9168% (0.75 1.00 0.31 0.02) = 0.281% kept HB3 LYS+ 60 - QD1 LEU 43 11.23 +/- 3.40 8.943% * 0.0970% (0.60 1.00 0.02 0.18) = 0.035% HG3 LYS+ 55 - QD1 LEU 43 12.99 +/- 2.61 1.942% * 0.1336% (0.82 1.00 0.02 0.02) = 0.010% HG LEU 90 - QD1 LEU 43 12.75 +/- 3.74 1.463% * 0.0842% (0.52 1.00 0.02 0.02) = 0.005% HG3 LYS+ 108 - QD1 LEU 43 18.97 +/- 3.47 0.581% * 0.1600% (0.98 1.00 0.02 0.02) = 0.004% HD3 LYS+ 113 - QD1 LEU 43 15.12 +/- 2.40 0.573% * 0.1388% (0.85 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.32, 1.32, 21.79 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.84) kept Peak 245 (1.17, 1.17, 21.82 ppm): 1 diagonal assignment: QG2 THR 106 - QG2 THR 106 (0.35) kept Peak 256 (1.16, -0.11, 21.88 ppm): 8 chemical-shift based assignments, quality = 0.229, support = 5.95, residual support = 28.4: T HB ILE 68 - QD1 LEU 43 3.70 +/- 2.32 43.326% * 74.5951% (0.19 10.00 6.32 30.27) = 93.560% kept HG LEU 74 - QD1 LEU 43 7.93 +/- 2.47 10.159% * 13.1778% (0.97 1.00 0.71 2.48) = 3.875% kept QB ALA 33 - QD1 LEU 43 6.96 +/- 1.41 10.782% * 2.8625% (0.15 1.00 0.98 0.02) = 0.893% kept HB3 LYS+ 66 - QD1 LEU 43 8.55 +/- 1.85 4.219% * 6.7961% (0.67 1.00 0.52 0.02) = 0.830% kept HG3 LYS+ 32 - QD1 LEU 43 6.90 +/- 2.38 14.453% * 1.6031% (0.15 1.00 0.55 0.29) = 0.671% kept HG3 PRO 59 - QD1 LEU 43 12.14 +/- 3.88 11.404% * 0.3769% (0.98 1.00 0.02 0.02) = 0.124% kept HB2 LEU 74 - QD1 LEU 43 8.99 +/- 2.45 4.435% * 0.2737% (0.71 1.00 0.02 2.48) = 0.035% QG2 THR 106 - QD1 LEU 43 13.38 +/- 3.29 1.223% * 0.3148% (0.82 1.00 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 258 (1.01, 1.17, 21.82 ppm): 4 chemical-shift based assignments, quality = 0.297, support = 0.02, residual support = 1.61: T HG LEU 74 - QG2 THR 106 11.24 +/- 3.03 35.038% * 76.4869% (0.29 10.00 0.02 1.92) = 83.794% kept QG1 VAL 99 - QG2 THR 106 12.14 +/- 2.06 27.309% * 8.8708% (0.34 1.00 0.02 0.02) = 7.575% kept HG2 LYS+ 20 - QG2 THR 106 13.83 +/- 3.21 20.065% * 7.4757% (0.29 1.00 0.02 0.02) = 4.690% kept HG13 ILE 100 - QG2 THR 106 14.33 +/- 2.61 17.589% * 7.1666% (0.28 1.00 0.02 0.02) = 3.941% kept Distance limit 3.50 A violated in 19 structures by 6.02 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 14 chemical-shift based assignments, quality = 0.614, support = 2.1, residual support = 18.0: HG13 ILE 68 - QD1 LEU 43 4.36 +/- 2.48 28.513% * 37.4405% (0.65 1.97 30.27) = 50.312% kept QD1 LEU 67 - QD1 LEU 43 5.33 +/- 2.14 21.395% * 43.0585% (0.59 2.49 6.36) = 43.417% kept QG1 VAL 47 - QD1 LEU 43 6.52 +/- 1.90 12.964% * 5.3866% (0.53 0.35 0.02) = 3.291% kept HG LEU 74 - QD1 LEU 43 7.93 +/- 2.47 4.640% * 10.1428% (0.49 0.71 2.48) = 2.218% kept QD1 LEU 17 - QD1 LEU 43 7.65 +/- 1.83 6.324% * 0.9976% (0.36 0.09 0.02) = 0.297% kept QG2 VAL 73 - QD1 LEU 43 8.45 +/- 3.01 8.943% * 0.4498% (0.77 0.02 0.02) = 0.190% kept QG2 VAL 62 - QD1 LEU 43 8.63 +/- 1.83 2.607% * 0.9627% (0.13 0.26 0.02) = 0.118% kept QG2 VAL 99 - QD1 LEU 43 8.90 +/- 1.98 3.591% * 0.4390% (0.75 0.02 0.02) = 0.074% QG2 VAL 87 - QD1 LEU 43 11.31 +/- 3.08 1.563% * 0.3634% (0.62 0.02 0.02) = 0.027% HG12 ILE 29 - QD1 LEU 43 8.18 +/- 2.12 5.759% * 0.0833% (0.14 0.02 0.02) = 0.023% QG2 VAL 105 - QD1 LEU 43 11.07 +/- 2.09 1.290% * 0.2884% (0.49 0.02 0.02) = 0.018% QG1 VAL 105 - QD1 LEU 43 12.24 +/- 2.46 1.047% * 0.1955% (0.33 0.02 0.02) = 0.010% QG1 VAL 80 - QD1 LEU 43 13.84 +/- 2.98 0.709% * 0.1186% (0.20 0.02 0.02) = 0.004% QG1 VAL 122 - QD1 LEU 43 14.94 +/- 3.96 0.655% * 0.0734% (0.13 0.02 0.02) = 0.002% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 266 (0.70, -0.10, 21.87 ppm): 9 chemical-shift based assignments, quality = 0.911, support = 1.15, residual support = 3.61: HG LEU 67 - QD1 LEU 43 6.63 +/- 2.33 14.946% * 66.0188% (0.96 1.59 6.36) = 56.640% kept QD1 ILE 19 - QD1 LEU 43 3.77 +/- 1.32 27.080% * 24.1926% (0.86 0.65 0.02) = 37.608% kept HG12 ILE 19 - QD1 LEU 43 4.84 +/- 1.57 15.680% * 4.4540% (0.76 0.14 0.02) = 4.009% kept QG2 ILE 48 - QD1 LEU 43 7.01 +/- 1.43 5.497% * 2.8520% (0.56 0.12 0.02) = 0.900% kept HG2 PRO 59 - QD1 LEU 43 12.40 +/- 3.51 6.816% * 0.8135% (0.94 0.02 0.02) = 0.318% kept QG2 VAL 94 - QD1 LEU 43 7.65 +/- 2.25 5.682% * 0.6886% (0.80 0.02 0.02) = 0.225% kept QG2 VAL 40 - QD1 LEU 43 4.52 +/- 0.91 18.774% * 0.1506% (0.17 0.02 0.02) = 0.162% kept QG2 ILE 101 - QD1 LEU 43 8.79 +/- 2.26 3.081% * 0.5907% (0.68 0.02 0.02) = 0.104% kept QG1 VAL 62 - QD1 LEU 43 9.74 +/- 1.81 2.444% * 0.2391% (0.28 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 272 (0.48, -0.11, 21.89 ppm): 1 chemical-shift based assignment, quality = 0.754, support = 3.55, residual support = 50.1: O QD2 LEU 43 - QD1 LEU 43 2.03 +/- 0.07 100.000% *100.0000% (0.75 10.0 3.55 50.11) = 100.000% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 280 (-0.10, -0.11, 21.88 ppm): 1 diagonal assignment: QD1 LEU 43 - QD1 LEU 43 (0.98) kept Peak 283 (8.95, 1.09, 21.50 ppm): 15 chemical-shift based assignments, quality = 0.175, support = 4.04, residual support = 13.0: HN THR 96 - QG2 THR 95 3.02 +/- 0.79 29.069% * 62.2799% (0.21 4.56 15.26) = 71.000% kept HN THR 96 - QG2 THR 96 3.05 +/- 0.80 29.955% * 17.7689% (0.08 3.34 9.32) = 20.874% kept HN MET 97 - QG2 THR 96 3.18 +/- 1.05 28.899% * 4.8366% (0.06 1.35 4.17) = 5.482% kept HN MET 97 - QG2 THR 95 5.16 +/- 0.92 4.965% * 13.3810% (0.14 1.46 1.06) = 2.605% kept HN LEU 17 - QG2 THR 95 10.29 +/- 4.39 2.491% * 0.1270% (0.10 0.02 0.02) = 0.012% HN ARG+ 22 - QG2 THR 61 10.50 +/- 2.62 0.585% * 0.2043% (0.16 0.02 0.02) = 0.005% HN PHE 21 - QG2 THR 61 10.42 +/- 2.48 0.627% * 0.1849% (0.14 0.02 0.02) = 0.005% HN PHE 21 - QG2 THR 95 11.75 +/- 2.46 0.427% * 0.2541% (0.20 0.02 0.02) = 0.004% HN ARG+ 22 - QG2 THR 95 13.11 +/- 2.50 0.285% * 0.2808% (0.22 0.02 0.02) = 0.003% HN LEU 17 - QG2 THR 61 14.01 +/- 3.01 0.618% * 0.0924% (0.07 0.02 0.02) = 0.002% HN PHE 21 - QG2 THR 96 10.91 +/- 2.70 0.542% * 0.0990% (0.08 0.02 0.02) = 0.002% HN THR 96 - QG2 THR 61 15.93 +/- 2.99 0.241% * 0.1989% (0.16 0.02 0.02) = 0.002% HN ARG+ 22 - QG2 THR 96 12.23 +/- 2.67 0.348% * 0.1094% (0.09 0.02 0.02) = 0.001% HN LEU 17 - QG2 THR 96 10.19 +/- 2.97 0.751% * 0.0495% (0.04 0.02 0.02) = 0.001% HN MET 97 - QG2 THR 61 14.47 +/- 2.84 0.197% * 0.1333% (0.10 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 284 (8.80, 0.82, 21.52 ppm): 5 chemical-shift based assignments, quality = 0.287, support = 2.39, residual support = 11.8: HN THR 95 - QG1 VAL 94 3.78 +/- 0.79 70.385% * 77.3750% (0.28 2.51 12.55) = 94.319% kept HN SER 69 - QG1 VAL 94 8.35 +/- 2.64 16.510% * 18.8445% (0.45 0.38 0.02) = 5.388% kept HN LYS+ 32 - QG1 VAL 94 9.96 +/- 2.06 8.398% * 1.3425% (0.61 0.02 0.02) = 0.195% kept HN ASN 57 - QG1 VAL 94 17.57 +/- 4.30 2.233% * 1.6073% (0.73 0.02 0.02) = 0.062% HN LYS+ 60 - QG1 VAL 94 16.12 +/- 4.38 2.474% * 0.8307% (0.38 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 285 (8.60, 1.42, 21.47 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 2.73, residual support = 13.5: HN THR 39 - QG2 THR 38 3.00 +/- 0.66 78.009% * 97.7984% (0.52 2.73 13.48) = 99.806% kept HN VAL 73 - QG2 THR 38 10.74 +/- 3.21 14.423% * 0.5070% (0.37 0.02 0.02) = 0.096% HN LYS+ 20 - QG2 THR 38 8.71 +/- 2.27 7.032% * 1.0209% (0.75 0.02 0.02) = 0.094% HN VAL 80 - QG2 THR 38 18.84 +/- 4.00 0.536% * 0.6738% (0.49 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 10 chemical-shift based assignments, quality = 0.0847, support = 5.25, residual support = 20.8: O HN LEU 74 - HA VAL 73 2.31 +/- 0.17 61.893% * 77.4577% (0.08 10.0 5.43 21.97) = 94.811% kept HN GLU- 18 - HA VAL 73 7.99 +/- 2.94 13.330% * 10.2445% (0.08 1.0 2.65 0.17) = 2.701% kept HN GLY 92 - HA VAL 73 8.02 +/- 4.00 13.214% * 8.8702% (0.14 1.0 1.34 0.22) = 2.318% kept HN LYS+ 113 - HB2 SER 88 9.48 +/- 2.53 3.009% * 2.1503% (0.15 1.0 0.31 0.02) = 0.128% kept HN GLU- 107 - HB2 SER 88 10.42 +/- 3.67 2.129% * 0.7021% (0.16 1.0 0.09 0.02) = 0.030% HN GLU- 18 - HB2 SER 88 9.24 +/- 2.70 2.202% * 0.0846% (0.09 1.0 0.02 0.02) = 0.004% HN GLY 92 - HB2 SER 88 9.33 +/- 0.90 1.042% * 0.1442% (0.16 1.0 0.02 0.02) = 0.003% HN LEU 74 - HB2 SER 88 11.49 +/- 2.79 1.772% * 0.0846% (0.09 1.0 0.02 0.02) = 0.003% HN GLU- 107 - HA VAL 73 12.57 +/- 3.27 0.899% * 0.1356% (0.15 1.0 0.02 0.02) = 0.002% HN LYS+ 113 - HA VAL 73 14.83 +/- 2.86 0.511% * 0.1263% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 287 (8.23, 4.38, 63.07 ppm): 10 chemical-shift based assignments, quality = 0.372, support = 5.09, residual support = 19.9: HN VAL 94 - HA VAL 73 6.24 +/- 3.82 35.151% * 40.4267% (0.35 6.26 28.36) = 69.243% kept HN VAL 105 - HA VAL 73 8.27 +/- 3.03 13.975% * 21.5792% (0.32 3.63 1.90) = 14.695% kept HN THR 106 - HA VAL 73 10.57 +/- 3.79 10.265% * 13.2253% (0.35 2.05 0.39) = 6.615% kept HN LEU 67 - HA VAL 73 11.88 +/- 2.65 6.975% * 16.3476% (0.70 1.26 0.02) = 5.556% kept HN LYS+ 81 - HA VAL 73 12.86 +/- 2.77 10.212% * 5.7705% (0.70 0.44 0.02) = 2.871% kept HN GLU- 45 - HA VAL 73 14.67 +/- 3.38 10.283% * 1.7575% (0.18 0.53 0.02) = 0.881% kept HN MET 118 - HA VAL 73 15.53 +/- 3.79 5.513% * 0.2629% (0.71 0.02 0.02) = 0.071% HN SER 49 - HA VAL 73 16.98 +/- 2.13 2.211% * 0.2560% (0.69 0.02 0.02) = 0.028% HN GLY 58 - HA VAL 73 19.38 +/- 4.02 1.586% * 0.2653% (0.72 0.02 0.02) = 0.020% HN ASP- 115 - HA VAL 73 14.50 +/- 3.07 3.830% * 0.1090% (0.29 0.02 0.02) = 0.020% Distance limit 4.74 A violated in 3 structures by 0.48 A, kept. Peak 288 (8.18, 3.81, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (8.22, 0.82, 21.52 ppm): 11 chemical-shift based assignments, quality = 0.993, support = 3.34, residual support = 15.0: HN VAL 94 - QG1 VAL 94 2.36 +/- 0.64 72.978% * 60.6047% (0.99 3.51 16.69) = 88.836% kept HN VAL 105 - QG1 VAL 94 5.44 +/- 1.78 15.582% * 35.2356% (0.99 2.05 1.54) = 11.028% kept HN ALA 33 - QG1 VAL 94 10.39 +/- 2.47 1.840% * 2.8289% (0.28 0.59 0.02) = 0.105% kept HN LYS+ 117 - QG1 VAL 94 12.34 +/- 2.50 2.373% * 0.1681% (0.48 0.02 0.02) = 0.008% HN GLU- 45 - QG1 VAL 94 13.63 +/- 1.92 0.936% * 0.3097% (0.89 0.02 0.02) = 0.006% HN LYS+ 81 - QG1 VAL 94 11.43 +/- 2.58 1.730% * 0.1296% (0.37 0.02 0.02) = 0.005% HN SER 49 - QG1 VAL 94 15.17 +/- 2.18 0.764% * 0.2234% (0.64 0.02 0.02) = 0.003% HN LEU 67 - QG1 VAL 94 11.36 +/- 2.45 1.281% * 0.1296% (0.37 0.02 0.02) = 0.003% HN GLY 58 - QG1 VAL 94 16.83 +/- 4.44 0.784% * 0.1681% (0.48 0.02 0.02) = 0.003% HN MET 118 - QG1 VAL 94 13.25 +/- 2.32 0.915% * 0.1420% (0.41 0.02 0.02) = 0.003% HN ASN 119 - QG1 VAL 94 13.80 +/- 3.32 0.817% * 0.0605% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 290 (8.08, 0.81, 21.29 ppm): 3 chemical-shift based assignments, quality = 0.363, support = 0.125, residual support = 0.02: HN VAL 122 - QG1 VAL 94 13.69 +/- 4.81 29.189% * 75.7169% (0.33 0.17 0.02) = 71.993% kept HN LYS+ 110 - QG1 VAL 94 11.80 +/- 3.47 39.151% * 12.1415% (0.44 0.02 0.02) = 15.484% kept HN CYS 121 - QG1 VAL 94 13.34 +/- 4.63 31.661% * 12.1415% (0.44 0.02 0.02) = 12.522% kept Distance limit 5.50 A violated in 14 structures by 3.91 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 291 (7.74, 3.81, 62.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 292 (7.33, 1.42, 21.50 ppm): 6 chemical-shift based assignments, quality = 0.576, support = 1.9, residual support = 5.5: QD PHE 34 - QG2 THR 38 3.52 +/- 1.03 47.917% * 33.0725% (0.49 2.21 5.51) = 53.131% kept QE PHE 34 - QG2 THR 38 4.31 +/- 1.35 30.143% * 28.8133% (0.67 1.40 5.51) = 29.118% kept HZ PHE 34 - QG2 THR 38 5.80 +/- 1.50 14.179% * 37.1856% (0.67 1.80 5.51) = 17.676% kept HN VAL 47 - QG2 THR 38 9.75 +/- 2.49 5.708% * 0.2666% (0.44 0.02 0.02) = 0.051% HZ2 TRP 51 - QG2 THR 38 14.89 +/- 2.20 1.199% * 0.4121% (0.67 0.02 0.02) = 0.017% HN ARG+ 84 - QG2 THR 38 17.03 +/- 2.65 0.854% * 0.2499% (0.41 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.99, 4.18, 62.74 ppm): 6 chemical-shift based assignments, quality = 0.0967, support = 2.1, residual support = 3.85: HA ILE 68 - HA VAL 73 8.30 +/- 2.40 43.827% * 96.8321% (0.10 2.12 3.89) = 99.158% kept HA ILE 68 - HB2 SER 88 13.35 +/- 3.05 18.682% * 0.9161% (0.10 0.02 0.02) = 0.400% kept HA PHE 34 - HA VAL 73 12.54 +/- 2.26 16.493% * 0.4085% (0.04 0.02 0.02) = 0.157% kept HA ILE 68 - HA LYS+ 110 19.70 +/- 3.34 5.881% * 0.9917% (0.10 0.02 0.02) = 0.136% kept HA PHE 34 - HB2 SER 88 16.55 +/- 5.07 9.817% * 0.4089% (0.04 0.02 0.13) = 0.094% HA PHE 34 - HA LYS+ 110 23.22 +/- 4.09 5.299% * 0.4426% (0.05 0.02 0.02) = 0.055% Distance limit 5.50 A violated in 14 structures by 2.26 A, kept. Not enough quality. Peak unassigned. Peak 294 (4.79, 0.83, 21.45 ppm): 5 chemical-shift based assignments, quality = 0.334, support = 2.83, residual support = 10.5: HA ASN 89 - QG1 VAL 94 5.09 +/- 1.68 52.130% * 58.6953% (0.23 3.22 12.25) = 85.506% kept HA LYS+ 113 - QG1 VAL 94 11.59 +/- 2.88 12.749% * 38.4471% (0.93 0.53 0.10) = 13.698% kept HA PRO 116 - QG1 VAL 94 12.18 +/- 2.32 11.860% * 1.3369% (0.86 0.02 0.02) = 0.443% kept HA GLU- 107 - QG1 VAL 94 10.08 +/- 2.71 17.953% * 0.3611% (0.23 0.02 0.02) = 0.181% kept HA ASP- 115 - QG1 VAL 94 12.76 +/- 2.23 5.308% * 1.1596% (0.75 0.02 0.02) = 0.172% kept Distance limit 5.50 A violated in 1 structures by 0.19 A, kept. Peak 295 (4.28, 0.82, 21.51 ppm): 15 chemical-shift based assignments, quality = 0.738, support = 3.99, residual support = 18.0: HA VAL 73 - QG1 VAL 94 4.45 +/- 2.77 23.238% * 35.8957% (0.68 5.49 28.36) = 52.638% kept HA ASN 89 - QG1 VAL 94 5.09 +/- 1.68 12.991% * 26.9416% (0.87 3.22 12.25) = 22.086% kept HA LEU 90 - QG1 VAL 94 5.49 +/- 2.58 18.917% * 12.7555% (0.80 1.67 0.59) = 15.227% kept HA PRO 104 - QG1 VAL 94 5.12 +/- 2.04 13.416% * 5.4150% (0.34 1.67 2.28) = 4.584% kept HA ALA 91 - QG1 VAL 94 5.61 +/- 1.42 4.926% * 12.4279% (0.92 1.41 3.60) = 3.863% kept HA SER 85 - QG1 VAL 94 7.74 +/- 2.13 6.527% * 2.6462% (0.89 0.31 0.02) = 1.090% kept HA THR 106 - QG1 VAL 94 8.30 +/- 2.09 1.991% * 2.4497% (0.92 0.28 0.02) = 0.308% kept HA2 GLY 114 - QG1 VAL 94 12.19 +/- 3.17 2.606% * 0.6443% (0.20 0.34 0.02) = 0.106% kept HA GLU- 75 - QG1 VAL 94 7.57 +/- 2.56 11.615% * 0.0927% (0.48 0.02 0.02) = 0.068% HA ARG+ 84 - QG1 VAL 94 8.87 +/- 1.81 1.856% * 0.1524% (0.80 0.02 0.02) = 0.018% HD3 PRO 59 - QG1 VAL 94 16.13 +/- 4.42 0.456% * 0.1707% (0.89 0.02 0.02) = 0.005% HA PRO 52 - QG1 VAL 94 17.97 +/- 3.65 0.252% * 0.1707% (0.89 0.02 0.02) = 0.003% HA VAL 65 - QG1 VAL 94 15.10 +/- 2.51 0.243% * 0.1590% (0.83 0.02 0.02) = 0.002% HA ILE 29 - QG1 VAL 94 11.58 +/- 2.23 0.724% * 0.0258% (0.13 0.02 0.02) = 0.001% HA GLU- 56 - QG1 VAL 94 18.45 +/- 4.22 0.242% * 0.0529% (0.28 0.02 0.02) = 0.001% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 297 (4.03, 1.42, 21.49 ppm): 6 chemical-shift based assignments, quality = 0.601, support = 2.72, residual support = 20.3: O T HB THR 38 - QG2 THR 38 2.16 +/- 0.01 85.071% * 75.2114% (0.60 10.0 10.00 2.74 20.45) = 98.972% kept T HA LYS+ 44 - QG2 THR 38 8.02 +/- 1.43 2.252% * 23.3522% (0.66 1.0 10.00 0.57 0.02) = 0.814% kept HB THR 39 - QG2 THR 38 4.80 +/- 0.70 11.069% * 1.2423% (0.09 1.0 1.00 2.12 13.48) = 0.213% kept HA ASN 89 - QG2 THR 38 12.89 +/- 3.08 0.733% * 0.0865% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QG2 THR 38 15.86 +/- 3.95 0.492% * 0.0585% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 38 15.25 +/- 3.30 0.384% * 0.0491% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.00, 1.08, 21.52 ppm): 28 chemical-shift based assignments, quality = 0.184, support = 2.45, residual support = 16.7: O HB THR 95 - QG2 THR 95 2.16 +/- 0.01 60.422% * 86.2760% (0.18 10.0 2.46 16.83) = 99.473% kept HB3 SER 77 - QG2 THR 79 6.69 +/- 1.35 10.000% * 1.8370% (0.11 1.0 0.74 0.25) = 0.351% kept HA ASN 89 - QG2 THR 95 10.69 +/- 1.86 0.833% * 8.4812% (0.27 1.0 1.36 1.11) = 0.135% kept HB3 SER 77 - QG2 THR 95 11.52 +/- 4.06 5.533% * 0.1167% (0.25 1.0 0.02 0.02) = 0.012% HA ASN 89 - QG2 THR 61 16.15 +/- 2.58 0.207% * 1.7059% (0.16 1.0 0.46 0.02) = 0.007% HA ASN 89 - QG2 THR 96 11.31 +/- 2.00 0.609% * 0.4301% (0.07 1.0 0.24 0.02) = 0.005% HB3 SER 77 - QG2 THR 96 12.22 +/- 3.80 5.779% * 0.0329% (0.07 1.0 0.02 0.02) = 0.004% HA LYS+ 44 - QG2 THR 61 8.76 +/- 1.69 1.242% * 0.0746% (0.16 1.0 0.02 0.02) = 0.002% HB THR 38 - QG2 THR 95 11.67 +/- 4.05 1.887% * 0.0471% (0.10 1.0 0.02 0.02) = 0.002% HB THR 95 - QG2 THR 96 5.81 +/- 0.48 3.313% * 0.0243% (0.05 1.0 0.02 15.26) = 0.002% HB THR 39 - QG2 THR 95 13.06 +/- 3.42 0.573% * 0.1253% (0.27 1.0 0.02 0.02) = 0.001% HA1 GLY 92 - QG2 THR 95 9.60 +/- 1.02 0.805% * 0.0863% (0.18 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - QG2 THR 95 13.02 +/- 2.85 0.434% * 0.1249% (0.27 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - QG2 THR 96 11.79 +/- 3.48 1.174% * 0.0352% (0.08 1.0 0.02 0.02) = 0.001% HB THR 39 - QG2 THR 61 12.88 +/- 2.40 0.482% * 0.0749% (0.16 1.0 0.02 0.02) = 0.001% HA1 GLY 92 - QG2 THR 79 13.94 +/- 2.92 0.936% * 0.0368% (0.08 1.0 0.02 0.02) = 0.001% HB THR 39 - QG2 THR 96 12.14 +/- 4.02 0.850% * 0.0354% (0.08 1.0 0.02 0.02) = 0.001% HB THR 38 - QG2 THR 96 10.93 +/- 4.23 1.854% * 0.0133% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 79 12.95 +/- 2.19 0.441% * 0.0531% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 96 10.75 +/- 1.74 0.758% * 0.0243% (0.05 1.0 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 79 14.10 +/- 3.80 0.484% * 0.0368% (0.08 1.0 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 61 16.35 +/- 3.32 0.307% * 0.0516% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 61 19.51 +/- 4.17 0.185% * 0.0698% (0.15 1.0 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 61 15.12 +/- 2.93 0.320% * 0.0282% (0.06 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 61 18.89 +/- 3.57 0.148% * 0.0516% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 79 19.11 +/- 3.11 0.115% * 0.0532% (0.11 1.0 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 79 21.08 +/- 4.46 0.103% * 0.0534% (0.11 1.0 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 79 19.29 +/- 4.42 0.209% * 0.0201% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 299 (3.83, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (2.25, 1.08, 21.47 ppm): 21 chemical-shift based assignments, quality = 0.0519, support = 2.16, residual support = 2.4: HA1 GLY 58 - QG2 THR 61 7.45 +/- 1.89 13.771% * 66.4898% (0.05 2.66 3.01) = 79.230% kept HG2 GLU- 56 - QG2 THR 61 9.62 +/- 2.77 9.504% * 14.0758% (0.09 0.28 0.02) = 11.575% kept HG3 GLU- 75 - QG2 THR 96 10.18 +/- 3.30 8.935% * 4.9738% (0.03 0.32 0.02) = 3.846% kept HG3 GLU- 18 - QG2 THR 96 8.67 +/- 3.58 14.621% * 1.2610% (0.01 0.31 0.60) = 1.595% kept HB VAL 80 - QG2 THR 95 14.08 +/- 4.53 6.685% * 1.9661% (0.18 0.02 0.02) = 1.137% kept HG3 GLU- 75 - QG2 THR 95 9.99 +/- 3.68 9.904% * 1.0367% (0.10 0.02 0.02) = 0.889% kept HB VAL 80 - QG2 THR 96 14.56 +/- 4.01 2.453% * 2.7244% (0.05 0.09 0.02) = 0.578% kept HG3 GLU- 18 - QG2 THR 95 9.02 +/- 3.61 12.644% * 0.2667% (0.02 0.02 0.98) = 0.292% kept HB3 PRO 52 - QG2 THR 61 11.60 +/- 3.60 8.096% * 0.3710% (0.03 0.02 0.02) = 0.260% kept HG3 GLU- 75 - QG2 THR 61 16.98 +/- 3.94 3.233% * 0.6324% (0.06 0.02 0.02) = 0.177% kept HB VAL 80 - QG2 THR 61 21.50 +/- 4.35 0.809% * 1.1993% (0.11 0.02 0.02) = 0.084% HG2 GLU- 56 - QG2 THR 95 20.28 +/- 3.63 0.525% * 1.6458% (0.15 0.02 0.02) = 0.075% HA1 GLY 58 - QG2 THR 95 17.39 +/- 3.50 0.957% * 0.8198% (0.08 0.02 0.02) = 0.068% HG3 MET 118 - QG2 THR 95 18.14 +/- 4.38 0.926% * 0.4387% (0.04 0.02 0.02) = 0.035% HA1 GLY 58 - QG2 THR 96 16.47 +/- 3.45 1.482% * 0.2475% (0.02 0.02 0.02) = 0.032% HB3 PRO 52 - QG2 THR 95 21.54 +/- 3.66 0.579% * 0.6082% (0.06 0.02 0.02) = 0.030% HG2 GLU- 56 - QG2 THR 96 19.72 +/- 3.66 0.677% * 0.4968% (0.05 0.02 0.02) = 0.029% HG3 MET 118 - QG2 THR 61 18.66 +/- 3.48 1.130% * 0.2676% (0.02 0.02 0.02) = 0.026% HG3 GLU- 18 - QG2 THR 61 14.72 +/- 2.23 1.332% * 0.1627% (0.01 0.02 0.02) = 0.019% HB3 PRO 52 - QG2 THR 96 20.72 +/- 3.71 0.746% * 0.1836% (0.02 0.02 0.02) = 0.012% HG3 MET 118 - QG2 THR 96 18.34 +/- 3.68 0.992% * 0.1324% (0.01 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Not enough quality. Peak unassigned. Peak 301 (2.19, 4.38, 63.05 ppm): 13 chemical-shift based assignments, quality = 0.572, support = 1.96, residual support = 5.01: T HB3 PRO 104 - HA VAL 73 6.28 +/- 4.08 30.312% * 69.8987% (0.67 10.00 1.88 5.88) = 78.960% kept T HB3 GLU- 75 - HA VAL 73 6.47 +/- 1.46 22.877% * 21.8575% (0.20 10.00 2.31 1.55) = 18.635% kept HG2 PRO 104 - HA VAL 73 6.92 +/- 3.31 16.876% * 2.1481% (0.17 1.00 2.25 5.88) = 1.351% kept HG2 GLN 102 - HA VAL 73 10.49 +/- 1.91 4.435% * 3.8576% (0.50 1.00 1.39 0.02) = 0.638% kept T HG3 GLU- 107 - HA VAL 73 14.68 +/- 4.20 10.385% * 0.6140% (0.10 10.00 0.11 0.02) = 0.238% kept T HB2 ASP- 82 - HA VAL 73 11.86 +/- 2.43 6.665% * 0.5878% (0.53 10.00 0.02 0.02) = 0.146% kept T HG3 GLU- 54 - HA VAL 73 21.82 +/- 4.74 0.572% * 0.5190% (0.47 10.00 0.02 0.02) = 0.011% T HG3 GLU- 109 - HA VAL 73 17.22 +/- 3.23 0.785% * 0.1905% (0.17 10.00 0.02 0.02) = 0.006% HG2 MET 126 - HA VAL 73 22.25 +/- 7.55 1.846% * 0.0790% (0.71 1.00 0.02 0.02) = 0.005% T HB2 GLU- 50 - HA VAL 73 17.15 +/- 2.84 1.098% * 0.1320% (0.12 10.00 0.02 0.02) = 0.005% HB2 LYS+ 113 - HA VAL 73 15.83 +/- 2.74 1.290% * 0.0654% (0.59 1.00 0.02 0.02) = 0.003% HG3 MET 126 - HA VAL 73 22.18 +/- 7.53 2.106% * 0.0238% (0.21 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HA VAL 73 18.19 +/- 4.34 0.755% * 0.0266% (0.24 1.00 0.02 0.02) = 0.001% Distance limit 5.17 A violated in 0 structures by 0.01 A, kept. Peak 311 (1.42, 1.42, 21.48 ppm): 1 diagonal assignment: QG2 THR 38 - QG2 THR 38 (0.67) kept Peak 328 (0.92, 4.38, 62.87 ppm): 16 chemical-shift based assignments, quality = 0.934, support = 3.97, residual support = 22.3: O QG2 VAL 73 - HA VAL 73 2.84 +/- 0.50 40.608% * 71.2653% (0.96 10.0 4.03 23.15) = 92.961% kept HG LEU 74 - HA VAL 73 5.29 +/- 0.78 7.978% * 10.9618% (0.59 1.0 5.00 21.97) = 2.809% kept HG13 ILE 68 - HA VAL 73 7.02 +/- 2.60 11.004% * 4.9682% (0.62 1.0 2.15 3.89) = 1.756% kept QD1 LEU 17 - HA VAL 73 7.60 +/- 3.10 7.548% * 3.7345% (0.59 1.0 1.72 1.58) = 0.905% kept HG12 ILE 68 - HA VAL 73 7.30 +/- 2.76 12.904% * 1.5692% (0.19 1.0 2.22 3.89) = 0.650% kept QG2 VAL 105 - HA VAL 73 8.11 +/- 2.82 5.946% * 2.7996% (0.43 1.0 1.75 1.90) = 0.535% kept QG1 VAL 105 - HA VAL 73 9.18 +/- 2.75 2.512% * 3.4726% (0.55 1.0 1.72 1.90) = 0.280% kept QD1 LEU 67 - HA VAL 73 10.92 +/- 2.91 2.911% * 1.0073% (0.55 1.0 0.50 0.02) = 0.094% QG2 VAL 99 - HA VAL 73 9.65 +/- 2.03 1.536% * 0.0708% (0.96 1.0 0.02 0.02) = 0.003% QG2 VAL 87 - HA VAL 73 11.31 +/- 2.10 1.445% * 0.0433% (0.59 1.0 0.02 0.02) = 0.002% QG1 VAL 80 - HA VAL 73 10.01 +/- 3.08 3.103% * 0.0110% (0.15 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HA VAL 73 13.41 +/- 2.94 0.612% * 0.0348% (0.47 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 73 11.32 +/- 1.71 0.774% * 0.0141% (0.19 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 73 13.28 +/- 2.10 0.513% * 0.0199% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 15.25 +/- 3.32 0.466% * 0.0178% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 73 21.41 +/- 3.59 0.142% * 0.0097% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 342 (0.82, 0.82, 21.38 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.75) kept Peak 345 (0.70, 0.69, 21.63 ppm): 1 diagonal assignment: QG2 VAL 94 - QG2 VAL 94 (0.59) kept Peak 362 (9.09, 4.19, 62.54 ppm): 4 chemical-shift based assignments, quality = 0.0412, support = 0.02, residual support = 0.02: HN GLU- 54 - HA LYS+ 110 20.71 +/- 6.11 27.914% * 31.4310% (0.05 0.02 0.02) = 38.131% kept HN LYS+ 66 - HA VAL 73 14.90 +/- 3.00 42.023% * 16.8581% (0.03 0.02 0.02) = 30.789% kept HN LYS+ 66 - HA LYS+ 110 23.19 +/- 4.99 12.393% * 37.6298% (0.06 0.02 0.02) = 20.267% kept HN GLU- 54 - HA VAL 73 20.99 +/- 4.08 17.670% * 14.0811% (0.02 0.02 0.02) = 10.814% kept Distance limit 5.48 A violated in 20 structures by 7.39 A, eliminated. Peak unassigned. Peak 363 (8.44, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (8.34, 4.06, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (8.27, 4.13, 62.46 ppm): 10 chemical-shift based assignments, quality = 0.211, support = 3.99, residual support = 18.4: O HN THR 106 - HA VAL 105 2.33 +/- 0.11 53.710% * 58.0569% (0.16 10.0 4.23 18.28) = 87.448% kept HN ASN 89 - HB2 SER 88 3.72 +/- 0.61 16.060% * 25.2694% (0.59 1.0 2.39 21.54) = 11.381% kept HN THR 106 - HB2 SER 88 8.99 +/- 3.34 2.819% * 12.5537% (0.30 1.0 2.30 0.26) = 0.992% kept HN ASP- 28 - HB2 SER 88 14.41 +/- 4.65 0.827% * 3.0395% (0.38 1.0 0.45 0.13) = 0.071% HN ASN 89 - HA VAL 105 6.78 +/- 2.44 16.343% * 0.1128% (0.31 1.0 0.02 24.04) = 0.052% HN ASP- 115 - HB2 SER 88 9.38 +/- 1.99 2.298% * 0.7599% (0.35 1.0 0.12 0.02) = 0.049% HN ALA 91 - HA VAL 105 7.15 +/- 2.12 5.384% * 0.0236% (0.07 1.0 0.02 0.02) = 0.004% HN ALA 91 - HB2 SER 88 7.76 +/- 1.05 1.734% * 0.0443% (0.12 1.0 0.02 0.79) = 0.002% HN ASP- 115 - HA VAL 105 13.48 +/- 3.05 0.513% * 0.0675% (0.19 1.0 0.02 0.02) = 0.001% HN ASP- 28 - HA VAL 105 16.93 +/- 3.53 0.312% * 0.0723% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 366 (8.07, 4.01, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.80, 4.16, 62.61 ppm): 4 chemical-shift based assignments, quality = 0.524, support = 3.61, residual support = 33.3: HN VAL 87 - HB2 SER 88 3.96 +/- 0.37 88.193% * 88.2181% (0.52 3.64 33.65) = 99.057% kept HN ALA 93 - HB2 SER 88 10.66 +/- 1.31 6.561% * 10.9754% (0.56 0.43 0.02) = 0.917% kept HN THR 46 - HB2 SER 88 16.82 +/- 3.45 2.245% * 0.4672% (0.50 0.02 0.02) = 0.013% HN LYS+ 55 - HB2 SER 88 16.74 +/- 5.10 3.000% * 0.3393% (0.37 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 368 (7.58, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (4.33, 0.92, 21.14 ppm): 16 chemical-shift based assignments, quality = 0.54, support = 4.39, residual support = 10.8: T HA VAL 73 - QG2 VAL 105 8.11 +/- 2.82 10.285% * 58.8147% (0.58 10.00 1.75 1.90) = 51.695% kept HA ASN 89 - QG2 VAL 105 4.86 +/- 1.55 20.609% * 22.0858% (0.51 1.00 7.52 24.04) = 38.897% kept HA ASN 89 - QG2 VAL 87 6.80 +/- 0.51 5.823% * 17.8003% (0.49 1.00 6.29 5.59) = 8.857% kept HA PRO 112 - QG2 VAL 87 8.18 +/- 3.21 12.281% * 0.1750% (0.36 1.00 0.08 0.02) = 0.184% kept T HA VAL 73 - QG2 VAL 87 11.31 +/- 2.10 3.032% * 0.6482% (0.56 10.00 0.02 0.02) = 0.168% kept HA LYS+ 117 - QG2 VAL 87 6.65 +/- 2.19 11.715% * 0.0730% (0.10 1.00 0.12 0.02) = 0.073% HA VAL 94 - QG2 VAL 105 7.71 +/- 2.08 9.414% * 0.0660% (0.57 1.00 0.02 1.54) = 0.053% HA PRO 112 - QG2 VAL 105 9.31 +/- 2.67 8.940% * 0.0434% (0.37 1.00 0.02 0.02) = 0.033% HA VAL 94 - QG2 VAL 87 11.78 +/- 1.99 1.644% * 0.0636% (0.55 1.00 0.02 0.02) = 0.009% HA ILE 29 - QG2 VAL 87 11.22 +/- 3.15 3.575% * 0.0235% (0.20 1.00 0.02 0.02) = 0.007% HA LYS+ 117 - QG2 VAL 105 11.21 +/- 3.20 6.500% * 0.0125% (0.11 1.00 0.02 0.02) = 0.007% HA1 GLY 26 - QG2 VAL 87 12.52 +/- 4.02 2.279% * 0.0235% (0.20 1.00 0.02 0.02) = 0.005% HB THR 61 - QG2 VAL 105 17.29 +/- 3.82 0.579% * 0.0620% (0.53 1.00 0.02 0.02) = 0.003% HB THR 61 - QG2 VAL 87 16.34 +/- 3.41 0.591% * 0.0597% (0.51 1.00 0.02 0.02) = 0.003% HA ILE 29 - QG2 VAL 105 12.55 +/- 2.67 1.436% * 0.0244% (0.21 1.00 0.02 0.02) = 0.003% HA1 GLY 26 - QG2 VAL 105 14.97 +/- 3.90 1.298% * 0.0244% (0.21 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 374 (4.17, 4.16, 62.60 ppm): 1 diagonal assignment: HB2 SER 88 - HB2 SER 88 (0.12) kept Peak 377 (4.01, 4.00, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 379 (4.01, 0.82, 21.27 ppm): 7 chemical-shift based assignments, quality = 0.426, support = 3.01, residual support = 11.9: HA ASN 89 - QG1 VAL 94 5.09 +/- 1.68 29.177% * 85.1002% (0.47 3.22 12.25) = 88.425% kept HB THR 95 - QG1 VAL 94 5.55 +/- 0.83 22.095% * 10.4403% (0.10 1.77 12.55) = 8.215% kept HA1 GLY 92 - QG1 VAL 94 4.63 +/- 1.21 32.274% * 2.6952% (0.10 0.46 0.02) = 3.098% kept HB THR 38 - QG1 VAL 94 12.49 +/- 3.44 7.403% * 0.4605% (0.41 0.02 0.02) = 0.121% kept HB3 SER 77 - QG1 VAL 94 9.87 +/- 2.37 6.392% * 0.4411% (0.39 0.02 0.02) = 0.100% kept HA LYS+ 44 - QG1 VAL 94 13.01 +/- 2.07 1.330% * 0.5193% (0.46 0.02 0.02) = 0.025% HB THR 39 - QG1 VAL 94 14.26 +/- 2.46 1.328% * 0.3434% (0.30 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 386 (3.45, 0.70, 21.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (2.13, 4.15, 62.59 ppm): 8 chemical-shift based assignments, quality = 0.54, support = 1.04, residual support = 0.896: HG3 GLN 102 - HB2 SER 88 9.16 +/- 3.54 28.823% * 85.4841% (0.55 1.09 0.95) = 94.136% kept HA1 GLY 58 - HB2 SER 88 16.34 +/- 5.79 11.317% * 6.2662% (0.16 0.27 0.02) = 2.709% kept HB2 ASP- 28 - HB2 SER 88 14.08 +/- 4.50 11.513% * 1.8928% (0.67 0.02 0.13) = 0.833% kept HB3 GLU- 75 - HB2 SER 88 13.56 +/- 2.94 11.929% * 1.7037% (0.60 0.02 0.02) = 0.776% kept HB VAL 47 - HB2 SER 88 17.19 +/- 4.06 7.124% * 1.8928% (0.67 0.02 0.02) = 0.515% kept HG3 GLU- 56 - HB2 SER 88 18.11 +/- 6.17 10.840% * 0.9193% (0.32 0.02 0.02) = 0.381% kept HB3 LYS+ 78 - HB2 SER 88 16.89 +/- 3.44 9.292% * 0.9981% (0.35 0.02 0.02) = 0.354% kept HB3 LEU 43 - HB2 SER 88 15.40 +/- 3.75 9.162% * 0.8430% (0.30 0.02 0.02) = 0.295% kept Distance limit 5.50 A violated in 11 structures by 2.10 A, kept. Peak 390 (2.04, 4.13, 62.49 ppm): 26 chemical-shift based assignments, quality = 0.659, support = 1.81, residual support = 1.7: T HB3 LYS+ 110 - HB2 SER 88 10.70 +/- 4.86 13.421% * 78.6718% (0.63 10.00 1.44 1.39) = 71.795% kept HG3 PRO 86 - HB2 SER 88 4.37 +/- 0.94 22.369% * 17.9622% (0.74 1.00 2.81 2.56) = 27.321% kept HG3 PRO 86 - HA VAL 105 8.48 +/- 2.36 6.933% * 0.6659% (0.26 1.00 0.30 0.02) = 0.314% kept HB3 GLU- 107 - HA VAL 105 7.74 +/- 0.89 4.546% * 0.9313% (0.18 1.00 0.60 0.02) = 0.288% kept T HB3 LYS+ 110 - HA VAL 105 9.77 +/- 3.12 5.678% * 0.3744% (0.22 10.00 0.02 0.02) = 0.145% kept HB3 GLU- 107 - HB2 SER 88 11.71 +/- 4.48 5.494% * 0.0896% (0.52 1.00 0.02 0.02) = 0.033% HB3 GLU- 75 - HB2 SER 88 13.56 +/- 2.94 4.246% * 0.0894% (0.52 1.00 0.02 0.02) = 0.026% T HB2 LYS+ 44 - HB2 SER 88 17.52 +/- 3.46 0.584% * 0.4026% (0.23 10.00 0.02 0.02) = 0.016% HG2 PRO 116 - HB2 SER 88 7.12 +/- 1.83 9.879% * 0.0201% (0.12 1.00 0.02 0.02) = 0.014% HB3 PRO 112 - HB2 SER 88 9.85 +/- 3.23 6.772% * 0.0228% (0.13 1.00 0.02 0.02) = 0.011% HB2 PRO 112 - HB2 SER 88 9.94 +/- 3.23 3.181% * 0.0290% (0.17 1.00 0.02 0.02) = 0.006% HB3 GLU- 75 - HA VAL 105 11.46 +/- 3.21 2.754% * 0.0307% (0.18 1.00 0.02 0.02) = 0.006% HB2 GLU- 45 - HB2 SER 88 17.86 +/- 4.72 0.515% * 0.1259% (0.73 1.00 0.02 0.02) = 0.004% T HB2 LYS+ 44 - HA VAL 105 19.71 +/- 3.34 0.443% * 0.1384% (0.08 10.00 0.02 0.02) = 0.004% HB3 GLU- 45 - HB2 SER 88 17.59 +/- 4.70 0.649% * 0.0686% (0.40 1.00 0.02 0.02) = 0.003% HB3 PRO 31 - HB2 SER 88 13.49 +/- 3.54 1.099% * 0.0403% (0.23 1.00 0.02 0.02) = 0.003% HB VAL 62 - HB2 SER 88 19.91 +/- 3.22 0.249% * 0.1279% (0.74 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - HA VAL 105 11.98 +/- 3.17 3.143% * 0.0100% (0.06 1.00 0.02 0.02) = 0.002% HG3 ARG+ 53 - HB2 SER 88 17.08 +/- 5.24 0.556% * 0.0445% (0.26 1.00 0.02 0.02) = 0.002% HB3 PRO 112 - HA VAL 105 11.74 +/- 3.22 3.014% * 0.0079% (0.05 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HA VAL 105 11.26 +/- 2.55 2.548% * 0.0069% (0.04 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA VAL 105 14.97 +/- 3.73 0.914% * 0.0138% (0.08 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - HA VAL 105 20.39 +/- 4.04 0.252% * 0.0433% (0.25 1.00 0.02 0.02) = 0.001% HB VAL 62 - HA VAL 105 22.55 +/- 3.20 0.189% * 0.0439% (0.26 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HA VAL 105 20.00 +/- 4.01 0.258% * 0.0236% (0.14 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA VAL 105 21.85 +/- 4.85 0.313% * 0.0153% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 391 (2.05, 0.91, 21.27 ppm): 39 chemical-shift based assignments, quality = 0.307, support = 4.26, residual support = 17.0: T HG3 PRO 86 - QG2 VAL 87 3.88 +/- 0.72 10.718% * 70.2011% (0.31 10.00 4.81 19.61) = 86.768% kept T HB3 LYS+ 110 - QG2 VAL 87 9.70 +/- 3.62 3.652% * 24.1250% (0.26 10.00 0.83 0.02) = 10.161% kept HB3 GLU- 107 - QG2 VAL 105 6.08 +/- 1.72 4.355% * 2.1374% (0.28 1.00 0.68 0.02) = 1.073% kept T HG3 PRO 86 - QG2 VAL 105 6.73 +/- 2.61 8.896% * 0.9395% (0.42 10.00 0.02 0.02) = 0.964% kept T HB3 LYS+ 110 - QG2 VAL 105 7.39 +/- 2.90 5.601% * 0.7795% (0.35 10.00 0.02 0.02) = 0.503% kept HG2 PRO 116 - QG2 VAL 87 4.43 +/- 1.55 10.202% * 0.2430% (0.04 1.00 0.49 0.14) = 0.286% kept HB2 PRO 112 - QG2 VAL 87 7.60 +/- 3.55 7.417% * 0.0603% (0.06 1.00 0.08 0.02) = 0.052% HB3 PRO 112 - QG2 VAL 87 7.63 +/- 3.52 5.477% * 0.0470% (0.05 1.00 0.08 0.02) = 0.030% HB3 GLU- 75 - QG2 VAL 105 9.87 +/- 2.72 3.148% * 0.0677% (0.30 1.00 0.02 0.02) = 0.025% HB3 GLU- 45 - QG2 VAL 87 15.28 +/- 4.86 5.211% * 0.0354% (0.16 1.00 0.02 0.02) = 0.021% HB3 LYS+ 110 - QG2 VAL 122 13.71 +/- 4.60 5.263% * 0.0295% (0.13 1.00 0.02 0.02) = 0.018% HB3 GLU- 75 - QG2 VAL 87 12.43 +/- 3.09 2.144% * 0.0506% (0.23 1.00 0.02 0.02) = 0.013% HB3 GLU- 107 - QG2 VAL 122 13.87 +/- 6.03 4.264% * 0.0239% (0.11 1.00 0.02 0.02) = 0.012% T HB2 LYS+ 44 - QG2 VAL 87 15.39 +/- 3.68 0.444% * 0.2022% (0.09 10.00 0.02 0.02) = 0.010% HB2 GLU- 45 - QG2 VAL 87 15.41 +/- 4.95 1.153% * 0.0713% (0.32 1.00 0.02 0.02) = 0.009% HB3 PRO 112 - QG2 VAL 105 9.13 +/- 3.02 5.213% * 0.0150% (0.07 1.00 0.02 0.02) = 0.009% HB3 GLU- 75 - QG2 VAL 122 14.99 +/- 6.39 2.695% * 0.0257% (0.11 1.00 0.02 0.02) = 0.008% HB2 PRO 112 - QG2 VAL 105 9.37 +/- 2.94 3.281% * 0.0193% (0.09 1.00 0.02 0.02) = 0.007% T HB2 LYS+ 44 - QG2 VAL 105 15.75 +/- 2.97 0.204% * 0.2707% (0.12 10.00 0.02 0.02) = 0.006% HB3 GLU- 107 - QG2 VAL 87 11.46 +/- 3.54 0.738% * 0.0471% (0.21 1.00 0.02 0.02) = 0.004% HG2 PRO 116 - QG2 VAL 105 9.06 +/- 2.82 2.256% * 0.0132% (0.06 1.00 0.02 0.02) = 0.003% HG3 PRO 86 - QG2 VAL 122 11.61 +/- 3.11 0.787% * 0.0356% (0.16 1.00 0.02 0.02) = 0.003% HB3 PRO 31 - QG2 VAL 122 17.12 +/- 6.13 2.338% * 0.0103% (0.05 1.00 0.02 0.02) = 0.003% HB2 GLU- 45 - QG2 VAL 105 16.13 +/- 3.78 0.145% * 0.0954% (0.42 1.00 0.02 0.02) = 0.002% HB VAL 62 - QG2 VAL 105 18.03 +/- 2.85 0.118% * 0.0939% (0.42 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - QG2 VAL 105 12.04 +/- 2.75 0.383% * 0.0271% (0.12 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 87 13.86 +/- 4.46 0.337% * 0.0273% (0.12 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - QG2 VAL 87 12.43 +/- 3.07 0.387% * 0.0202% (0.09 1.00 0.02 0.02) = 0.001% HB VAL 62 - QG2 VAL 122 22.15 +/- 5.08 0.210% * 0.0356% (0.16 1.00 0.02 0.02) = 0.001% HB VAL 62 - QG2 VAL 87 17.13 +/- 3.31 0.105% * 0.0702% (0.31 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - QG2 VAL 105 15.86 +/- 3.77 0.151% * 0.0474% (0.21 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 122 19.08 +/- 7.25 0.448% * 0.0138% (0.06 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 105 17.43 +/- 4.35 0.148% * 0.0365% (0.16 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - QG2 VAL 122 13.42 +/- 3.73 0.645% * 0.0057% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 122 20.75 +/- 3.94 0.099% * 0.0362% (0.16 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 122 13.68 +/- 3.65 0.471% * 0.0073% (0.03 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 122 11.99 +/- 3.14 0.659% * 0.0050% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 122 20.77 +/- 3.70 0.101% * 0.0180% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - QG2 VAL 122 20.36 +/- 3.97 0.133% * 0.0103% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 392 (2.02, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 393 (1.98, 4.18, 62.64 ppm): 20 chemical-shift based assignments, quality = 0.0602, support = 1.43, residual support = 4.62: T HB VAL 105 - HB2 SER 88 8.17 +/- 3.60 10.644% * 34.1139% (0.05 10.00 0.76 8.16) = 38.521% kept T HB3 GLU- 75 - HA VAL 73 6.47 +/- 1.46 9.120% * 16.4918% (0.01 10.00 2.31 1.55) = 15.956% kept HG3 PRO 104 - HA VAL 73 6.29 +/- 3.40 14.233% * 10.1297% (0.05 1.00 2.30 5.88) = 15.295% kept HG3 PRO 104 - HB2 SER 88 7.42 +/- 1.30 7.453% * 14.5693% (0.17 1.00 1.01 0.49) = 11.519% kept HG2 PRO 86 - HB2 SER 88 5.84 +/- 0.83 8.467% * 9.4122% (0.07 1.00 1.53 2.56) = 8.454% kept HB3 GLU- 109 - HB2 SER 88 11.81 +/- 5.13 8.613% * 6.0836% (0.06 1.00 1.10 0.02) = 5.558% kept HB VAL 105 - HA VAL 73 9.40 +/- 3.65 6.656% * 4.4194% (0.02 1.00 3.22 1.90) = 3.121% kept HB2 GLU- 18 - HB2 SER 88 10.04 +/- 3.75 3.920% * 1.5700% (0.04 1.00 0.44 0.02) = 0.653% kept HB2 GLU- 18 - HA VAL 73 8.75 +/- 2.55 6.400% * 0.6492% (0.01 1.00 0.60 0.17) = 0.441% kept HB2 LYS+ 108 - HB2 SER 88 13.07 +/- 4.52 1.570% * 2.0320% (0.21 1.00 0.12 0.02) = 0.338% kept HG3 PRO 116 - HB2 SER 88 6.49 +/- 1.52 9.378% * 0.0712% (0.04 1.00 0.02 0.02) = 0.071% HB VAL 122 - HB2 SER 88 14.90 +/- 4.91 1.873% * 0.1000% (0.06 1.00 0.02 0.02) = 0.020% HB3 GLU- 75 - HB2 SER 88 13.56 +/- 2.94 2.968% * 0.0539% (0.03 1.00 0.02 0.02) = 0.017% HB2 LYS+ 108 - HA VAL 73 16.49 +/- 3.80 1.044% * 0.1078% (0.06 1.00 0.02 0.02) = 0.012% HG2 PRO 86 - HA VAL 73 11.35 +/- 2.57 2.426% * 0.0375% (0.02 1.00 0.02 0.02) = 0.010% HG3 PRO 116 - HA VAL 73 12.56 +/- 2.64 3.152% * 0.0218% (0.01 1.00 0.02 0.02) = 0.007% HB VAL 122 - HA VAL 73 17.08 +/- 6.75 0.892% * 0.0306% (0.02 1.00 0.02 0.02) = 0.003% HB3 GLU- 109 - HA VAL 73 16.08 +/- 3.24 0.704% * 0.0339% (0.02 1.00 0.02 0.02) = 0.003% HG2 GLU- 64 - HB2 SER 88 21.00 +/- 3.17 0.208% * 0.0555% (0.03 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HA VAL 73 19.51 +/- 3.06 0.278% * 0.0170% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.97, 4.00, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 396 (1.64, 4.15, 62.61 ppm): 10 chemical-shift based assignments, quality = 0.374, support = 0.712, residual support = 0.685: HG12 ILE 101 - HB2 SER 88 11.82 +/- 3.17 10.944% * 34.4125% (0.54 0.62 0.41) = 37.638% kept HG2 LYS+ 110 - HB2 SER 88 11.27 +/- 4.94 14.592% * 13.0046% (0.12 1.02 1.39) = 18.966% kept HG3 LYS+ 110 - HB2 SER 88 11.36 +/- 5.11 15.322% * 11.5985% (0.11 1.04 1.39) = 17.761% kept HB ILE 100 - HB2 SER 88 14.17 +/- 3.71 5.070% * 31.6808% (0.54 0.57 0.11) = 16.054% kept HG3 ARG+ 84 - HB2 SER 88 11.56 +/- 2.06 12.265% * 4.3391% (0.29 0.15 0.02) = 5.319% kept HG LEU 23 - HB2 SER 88 12.64 +/- 3.83 12.073% * 1.2122% (0.60 0.02 0.14) = 1.463% kept HB3 MET 97 - HB2 SER 88 14.62 +/- 3.79 8.479% * 0.9388% (0.46 0.02 0.02) = 0.796% kept HB3 ARG+ 22 - HB2 SER 88 14.36 +/- 3.48 7.552% * 1.0538% (0.52 0.02 0.02) = 0.795% kept HB2 LEU 67 - HB2 SER 88 15.52 +/- 3.12 6.953% * 1.1091% (0.54 0.02 0.02) = 0.771% kept HG3 LYS+ 78 - HB2 SER 88 16.88 +/- 3.64 6.749% * 0.6506% (0.32 0.02 0.02) = 0.439% kept Distance limit 5.50 A violated in 11 structures by 1.68 A, kept. Peak 409 (0.92, 4.16, 62.64 ppm): 15 chemical-shift based assignments, quality = 0.273, support = 4.12, residual support = 22.9: QG2 VAL 87 - HB2 SER 88 3.76 +/- 0.84 28.941% * 45.3834% (0.26 5.36 33.65) = 61.449% kept QG2 VAL 105 - HB2 SER 88 6.32 +/- 3.21 20.999% * 19.2490% (0.18 3.30 8.16) = 18.911% kept QD1 LEU 17 - HB2 SER 88 6.65 +/- 2.57 15.336% * 14.4418% (0.43 1.00 0.12) = 10.362% kept QG1 VAL 105 - HB2 SER 88 7.18 +/- 2.94 12.095% * 15.3370% (0.41 1.12 8.16) = 8.679% kept QG2 VAL 73 - HB2 SER 88 9.55 +/- 2.92 3.702% * 1.6277% (0.56 0.09 0.02) = 0.282% kept HG LEU 74 - HB2 SER 88 11.35 +/- 3.22 1.744% * 1.4292% (0.36 0.12 0.02) = 0.117% kept HG13 ILE 68 - HB2 SER 88 12.37 +/- 3.37 1.712% * 0.8916% (0.28 0.10 0.02) = 0.071% QG1 VAL 47 - HB2 SER 88 13.85 +/- 3.33 7.317% * 0.1288% (0.19 0.02 0.02) = 0.044% QG2 VAL 99 - HB2 SER 88 13.82 +/- 3.09 1.531% * 0.3743% (0.56 0.02 0.02) = 0.027% HG12 ILE 68 - HB2 SER 88 12.25 +/- 3.75 1.033% * 0.4841% (0.18 0.08 0.02) = 0.023% QG2 ILE 29 - HB2 SER 88 10.56 +/- 2.87 2.872% * 0.1166% (0.18 0.02 0.02) = 0.016% HG12 ILE 29 - HB2 SER 88 12.59 +/- 3.65 1.151% * 0.1553% (0.23 0.02 0.02) = 0.008% QD1 LEU 67 - HB2 SER 88 13.40 +/- 3.48 1.076% * 0.1553% (0.23 0.02 0.02) = 0.008% QG2 VAL 62 - HB2 SER 88 16.08 +/- 2.50 0.351% * 0.1417% (0.21 0.02 0.02) = 0.002% HG3 LYS+ 63 - HB2 SER 88 21.70 +/- 3.32 0.140% * 0.0841% (0.13 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.92, 3.26, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 413 (0.92, 3.19, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 419 (0.92, 0.92, 21.24 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.11) kept QG2 VAL 105 - QG2 VAL 105 (0.09) kept Peak 424 (0.85, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (0.73, 4.19, 62.61 ppm): 16 chemical-shift based assignments, quality = 0.0456, support = 3.12, residual support = 7.33: QD1 ILE 68 - HA VAL 73 6.00 +/- 2.41 26.424% * 51.7193% (0.06 2.60 3.89) = 57.646% kept QG2 ILE 101 - HA VAL 73 6.70 +/- 1.41 19.994% * 25.5418% (0.03 2.83 2.96) = 21.541% kept HG LEU 74 - HA VAL 73 5.29 +/- 0.78 28.795% * 16.6817% (0.01 5.00 21.97) = 20.262% kept HG LEU 67 - HA VAL 73 12.78 +/- 3.04 3.182% * 1.7544% (0.01 0.50 0.02) = 0.236% kept QD1 ILE 68 - HA LYS+ 110 15.36 +/- 2.98 2.196% * 0.7654% (0.12 0.02 0.02) = 0.071% QG2 VAL 40 - HA VAL 73 12.83 +/- 3.49 3.292% * 0.3881% (0.06 0.02 0.02) = 0.054% QG2 ILE 101 - HA LYS+ 110 13.09 +/- 2.65 3.416% * 0.3462% (0.06 0.02 0.02) = 0.050% HG3 LYS+ 66 - HA LYS+ 110 22.55 +/- 6.00 1.055% * 0.5901% (0.10 0.02 0.02) = 0.026% HG3 LYS+ 66 - HA VAL 73 14.08 +/- 2.42 1.888% * 0.3073% (0.05 0.02 0.02) = 0.024% QG2 ILE 48 - HA VAL 73 13.44 +/- 2.08 2.327% * 0.2277% (0.04 0.02 0.02) = 0.022% QG2 ILE 48 - HA LYS+ 110 18.16 +/- 3.29 1.108% * 0.4372% (0.07 0.02 0.02) = 0.020% QG2 VAL 40 - HA LYS+ 110 20.93 +/- 2.90 0.545% * 0.7452% (0.12 0.02 0.02) = 0.017% HG LEU 74 - HA LYS+ 110 15.84 +/- 3.03 1.757% * 0.1281% (0.02 0.02 0.02) = 0.009% HG2 PRO 59 - HA LYS+ 110 23.07 +/- 6.78 1.462% * 0.1528% (0.02 0.02 0.02) = 0.009% HG LEU 67 - HA LYS+ 110 21.39 +/- 4.08 0.949% * 0.1352% (0.02 0.02 0.02) = 0.005% HG2 PRO 59 - HA VAL 73 19.07 +/- 4.66 1.610% * 0.0796% (0.01 0.02 0.02) = 0.005% Distance limit 5.11 A violated in 0 structures by 0.15 A, kept. Peak 427 (0.55, 4.19, 62.60 ppm): 4 chemical-shift based assignments, quality = 0.047, support = 1.61, residual support = 2.94: T QD1 ILE 101 - HA VAL 73 6.16 +/- 1.15 51.901% * 90.7418% (0.05 10.00 1.64 2.96) = 95.672% kept HG13 ILE 101 - HA VAL 73 7.93 +/- 1.78 28.389% * 6.3237% (0.04 1.00 1.20 2.96) = 3.647% kept T QD1 ILE 101 - HA LYS+ 110 13.41 +/- 2.70 11.759% * 2.6799% (0.11 10.00 0.02 0.02) = 0.640% kept HG13 ILE 101 - HA LYS+ 110 15.24 +/- 3.28 7.951% * 0.2546% (0.11 1.00 0.02 0.02) = 0.041% Distance limit 5.50 A violated in 5 structures by 0.58 A, kept. Not enough quality. Peak unassigned. Peak 439 (8.23, 0.92, 20.86 ppm): 20 chemical-shift based assignments, quality = 0.191, support = 3.32, residual support = 18.2: HN VAL 105 - QG2 VAL 105 2.47 +/- 0.76 43.854% * 37.4562% (0.22 3.05 20.12) = 66.950% kept HN THR 106 - QG2 VAL 105 3.74 +/- 0.47 20.179% * 31.5413% (0.12 4.57 18.28) = 25.942% kept HN ASP- 115 - QG2 VAL 87 6.09 +/- 2.14 12.640% * 11.6859% (0.15 1.37 0.12) = 6.021% kept HN VAL 105 - QG2 VAL 87 8.48 +/- 1.56 1.459% * 11.4107% (0.33 0.61 0.14) = 0.679% kept HN THR 106 - QG2 VAL 87 9.87 +/- 2.42 1.109% * 1.9741% (0.19 0.19 0.02) = 0.089% HN MET 118 - QG2 VAL 87 7.19 +/- 2.14 3.546% * 0.5684% (0.51 0.02 0.02) = 0.082% HN VAL 94 - QG2 VAL 105 7.68 +/- 2.06 5.129% * 0.2616% (0.23 0.02 1.54) = 0.055% HN LYS+ 81 - QG2 VAL 87 13.58 +/- 2.48 1.344% * 0.5522% (0.50 0.02 0.02) = 0.030% HN SER 49 - QG2 VAL 87 14.18 +/- 4.22 1.027% * 0.6158% (0.55 0.02 0.02) = 0.026% HN LYS+ 81 - QG2 VAL 105 11.45 +/- 3.03 1.451% * 0.3627% (0.33 0.02 0.02) = 0.021% HN LEU 67 - QG2 VAL 105 13.76 +/- 3.05 1.365% * 0.3627% (0.33 0.02 0.02) = 0.020% HN GLY 58 - QG2 VAL 87 14.26 +/- 4.75 0.828% * 0.5943% (0.53 0.02 0.02) = 0.020% HN GLU- 45 - QG2 VAL 87 14.76 +/- 3.90 2.077% * 0.2311% (0.21 0.02 0.02) = 0.020% HN MET 118 - QG2 VAL 105 11.47 +/- 2.88 0.760% * 0.3733% (0.33 0.02 0.02) = 0.012% HN LEU 67 - QG2 VAL 87 14.31 +/- 2.62 0.321% * 0.5522% (0.50 0.02 0.02) = 0.007% HN ASP- 115 - QG2 VAL 105 10.77 +/- 2.93 1.489% * 0.1124% (0.10 0.02 0.02) = 0.007% HN VAL 94 - QG2 VAL 87 12.24 +/- 1.63 0.419% * 0.3983% (0.36 0.02 0.02) = 0.007% HN GLY 58 - QG2 VAL 105 16.81 +/- 5.73 0.425% * 0.3903% (0.35 0.02 0.02) = 0.007% HN SER 49 - QG2 VAL 105 15.86 +/- 3.24 0.271% * 0.4044% (0.36 0.02 0.02) = 0.004% HN GLU- 45 - QG2 VAL 105 15.31 +/- 2.86 0.308% * 0.1518% (0.14 0.02 0.02) = 0.002% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 440 (4.80, 0.91, 20.89 ppm): 12 chemical-shift based assignments, quality = 0.215, support = 5.75, residual support = 15.5: HA ASN 89 - QG2 VAL 105 4.86 +/- 1.55 20.948% * 36.4698% (0.15 7.52 24.04) = 60.353% kept HA ASN 89 - QG2 VAL 87 6.80 +/- 0.51 5.397% * 40.5207% (0.20 6.29 5.59) = 17.277% kept HA ASP- 115 - QG2 VAL 87 6.49 +/- 2.13 12.282% * 9.4998% (0.37 0.80 0.12) = 9.217% kept HA PRO 116 - QG2 VAL 87 5.29 +/- 1.76 16.562% * 5.6298% (0.49 0.35 0.14) = 7.366% kept HA GLU- 107 - QG2 VAL 105 5.66 +/- 1.01 10.243% * 6.1770% (0.35 0.55 0.02) = 4.999% kept HA LYS+ 113 - QG2 VAL 87 7.64 +/- 2.58 10.484% * 0.4425% (0.68 0.02 0.02) = 0.366% kept HA LYS+ 113 - QG2 VAL 105 9.47 +/- 2.36 5.747% * 0.3331% (0.51 0.02 0.02) = 0.151% kept HA GLU- 107 - QG2 VAL 87 11.52 +/- 3.11 4.976% * 0.2999% (0.46 0.02 0.02) = 0.118% kept HA PRO 116 - QG2 VAL 105 10.35 +/- 2.66 3.759% * 0.2419% (0.37 0.02 0.02) = 0.072% HA MET 97 - QG2 VAL 105 12.39 +/- 2.73 7.276% * 0.0888% (0.14 0.02 0.02) = 0.051% HA ASP- 115 - QG2 VAL 105 11.71 +/- 2.63 1.608% * 0.1788% (0.27 0.02 0.02) = 0.023% HA MET 97 - QG2 VAL 87 14.98 +/- 2.78 0.717% * 0.1179% (0.18 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 442 (4.13, 0.92, 21.03 ppm): 16 chemical-shift based assignments, quality = 0.565, support = 4.92, residual support = 23.5: T HB2 SER 88 - QG2 VAL 87 3.76 +/- 0.84 32.133% * 37.3596% (0.59 10.00 5.36 33.65) = 53.970% kept T HB2 SER 88 - QG2 VAL 105 6.32 +/- 3.21 22.496% * 31.8915% (0.51 10.00 3.30 8.16) = 32.253% kept HA ASN 89 - QG2 VAL 105 4.86 +/- 1.55 16.266% * 14.1387% (0.60 1.00 7.52 24.04) = 10.340% kept HA ASN 89 - QG2 VAL 87 6.80 +/- 0.51 4.466% * 13.8529% (0.70 1.00 6.29 5.59) = 2.781% kept HB THR 106 - QG2 VAL 105 5.87 +/- 0.48 6.550% * 2.0679% (0.32 1.00 2.06 18.28) = 0.609% kept T HA LYS+ 44 - QG2 VAL 87 14.19 +/- 3.44 1.913% * 0.2284% (0.36 10.00 0.02 0.02) = 0.020% HA2 GLY 71 - QG2 VAL 105 10.74 +/- 3.38 4.029% * 0.0374% (0.59 1.00 0.02 0.02) = 0.007% T HA LYS+ 44 - QG2 VAL 105 14.80 +/- 2.70 0.674% * 0.1949% (0.31 10.00 0.02 0.02) = 0.006% HB THR 106 - QG2 VAL 87 10.78 +/- 3.00 3.638% * 0.0235% (0.37 1.00 0.02 0.02) = 0.004% HD2 PRO 59 - QG2 VAL 105 16.60 +/- 6.15 2.086% * 0.0378% (0.60 1.00 0.02 0.02) = 0.004% HD2 PRO 59 - QG2 VAL 87 14.50 +/- 4.71 0.992% * 0.0443% (0.70 1.00 0.02 0.02) = 0.002% HA ARG+ 53 - QG2 VAL 87 13.62 +/- 4.27 1.098% * 0.0289% (0.46 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - QG2 VAL 87 13.92 +/- 2.53 0.709% * 0.0438% (0.69 1.00 0.02 0.02) = 0.001% HA THR 46 - QG2 VAL 87 14.99 +/- 4.67 2.092% * 0.0138% (0.22 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - QG2 VAL 105 17.53 +/- 4.53 0.423% * 0.0247% (0.39 1.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 105 16.41 +/- 3.03 0.433% * 0.0118% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 445 (4.02, 0.83, 20.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 518 (8.47, 4.31, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.3, support = 1.89, residual support = 5.05: O HN GLU- 107 - HA THR 106 2.23 +/- 0.07 66.383% * 90.6256% (0.30 10.0 1.89 5.07) = 98.817% kept HN LEU 74 - HA VAL 94 6.54 +/- 3.30 17.123% * 3.3749% (0.16 1.0 1.36 4.09) = 0.949% kept HN GLU- 18 - HA VAL 94 8.41 +/- 2.72 3.308% * 2.4562% (0.16 1.0 0.99 4.62) = 0.133% kept HN GLU- 18 - HA ILE 29 9.25 +/- 2.69 2.108% * 2.4414% (0.29 1.0 0.53 0.02) = 0.085% HN GLY 92 - HA VAL 94 6.06 +/- 0.43 3.518% * 0.0849% (0.27 1.0 0.02 0.02) = 0.005% HN GLY 92 - HA THR 106 9.53 +/- 2.29 1.542% * 0.0931% (0.29 1.0 0.02 0.02) = 0.002% HN GLU- 107 - HA VAL 94 12.46 +/- 3.40 1.405% * 0.0872% (0.28 1.0 0.02 0.02) = 0.002% HN LYS+ 113 - HA ILE 29 13.73 +/- 3.31 0.533% * 0.1493% (0.47 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA VAL 94 15.52 +/- 4.35 0.906% * 0.0812% (0.26 1.0 0.02 0.10) = 0.001% HN LYS+ 113 - HA THR 106 12.23 +/- 2.78 0.656% * 0.0891% (0.28 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA ILE 29 11.97 +/- 1.70 0.605% * 0.0916% (0.29 1.0 0.02 0.02) = 0.001% HN GLY 92 - HA ILE 29 15.42 +/- 2.99 0.319% * 0.1561% (0.49 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA THR 106 11.61 +/- 2.93 0.811% * 0.0546% (0.17 1.0 0.02 1.92) = 0.001% HN GLU- 18 - HA THR 106 12.49 +/- 3.03 0.624% * 0.0546% (0.17 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA ILE 29 18.17 +/- 2.44 0.160% * 0.1603% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 519 (8.25, 4.31, 61.89 ppm): 24 chemical-shift based assignments, quality = 0.233, support = 3.75, residual support = 17.6: O HN THR 106 - HA THR 106 2.90 +/- 0.05 50.970% * 97.3585% (0.23 10.0 3.75 17.67) = 99.846% kept HN ASN 89 - HA THR 106 8.53 +/- 2.27 3.952% * 0.9185% (0.06 1.0 0.75 6.41) = 0.073% HN LEU 67 - HA ILE 29 9.23 +/- 2.70 10.133% * 0.1098% (0.26 1.0 0.02 0.02) = 0.022% HN ASP- 115 - HA ILE 29 12.12 +/- 3.64 5.634% * 0.1543% (0.37 1.0 0.02 0.02) = 0.017% HN SER 49 - HA ILE 29 7.82 +/- 2.43 8.479% * 0.0657% (0.16 1.0 0.02 0.22) = 0.011% HN MET 118 - HA ILE 29 14.63 +/- 4.31 2.749% * 0.1034% (0.25 1.0 0.02 0.02) = 0.006% HN GLY 58 - HA ILE 29 11.56 +/- 2.92 2.523% * 0.0905% (0.22 1.0 0.02 1.04) = 0.005% HN THR 106 - HA VAL 94 10.83 +/- 2.71 1.696% * 0.0956% (0.23 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - HA THR 106 14.08 +/- 4.77 2.343% * 0.0675% (0.16 1.0 0.02 0.02) = 0.003% HN ASN 89 - HA ILE 29 12.59 +/- 3.21 2.788% * 0.0399% (0.10 1.0 0.02 0.02) = 0.002% HN ASP- 115 - HA THR 106 14.30 +/- 3.61 0.754% * 0.0948% (0.23 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA VAL 94 15.13 +/- 3.49 0.930% * 0.0662% (0.16 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA VAL 94 15.84 +/- 3.38 0.619% * 0.0931% (0.22 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA VAL 94 13.35 +/- 2.66 0.837% * 0.0662% (0.16 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA THR 106 18.78 +/- 3.97 0.776% * 0.0675% (0.16 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ILE 29 17.25 +/- 2.51 0.305% * 0.1585% (0.38 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA VAL 94 9.66 +/- 1.76 2.008% * 0.0240% (0.06 1.0 0.02 12.25) = 0.001% HN MET 118 - HA THR 106 14.85 +/- 3.34 0.670% * 0.0635% (0.15 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA VAL 94 20.56 +/- 5.00 0.594% * 0.0546% (0.13 1.0 0.02 0.02) = 0.001% HN MET 118 - HA VAL 94 17.24 +/- 3.46 0.368% * 0.0624% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ILE 29 19.16 +/- 2.55 0.208% * 0.1098% (0.26 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA THR 106 22.02 +/- 5.22 0.251% * 0.0556% (0.13 1.0 0.02 0.02) = 0.000% HN SER 49 - HA VAL 94 18.45 +/- 2.64 0.238% * 0.0396% (0.10 1.0 0.02 0.02) = 0.000% HN SER 49 - HA THR 106 21.35 +/- 3.31 0.175% * 0.0404% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.07, 0.84, 20.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 521 (7.81, 0.91, 20.50 ppm): 5 chemical-shift based assignments, quality = 0.122, support = 0.02, residual support = 0.02: HN ALA 93 - QG2 VAL 125 19.75 +/- 6.18 24.649% * 30.6866% (0.15 0.02 0.02) = 35.110% kept HN LYS+ 55 - QG2 VAL 125 22.88 +/- 7.08 20.773% * 28.8995% (0.14 0.02 0.02) = 27.866% kept HN VAL 87 - QG2 VAL 125 16.96 +/- 4.04 29.400% * 16.4710% (0.08 0.02 0.02) = 22.477% kept HN THR 46 - QG2 VAL 125 22.79 +/- 5.67 14.424% * 15.2385% (0.08 0.02 0.02) = 10.202% kept HN LYS+ 63 - QG2 VAL 125 25.21 +/- 6.26 10.754% * 8.7044% (0.04 0.02 0.02) = 4.345% kept Distance limit 5.50 A violated in 20 structures by 8.05 A, eliminated. Peak unassigned. Peak 525 (4.32, 4.31, 61.98 ppm): 2 diagonal assignments: HA ILE 29 - HA ILE 29 (0.59) kept HA VAL 94 - HA VAL 94 (0.11) kept Peak 526 (4.20, 4.31, 61.92 ppm): 30 chemical-shift based assignments, quality = 0.201, support = 2.49, residual support = 13.2: HA ASN 89 - HA VAL 94 7.80 +/- 2.01 10.419% * 30.0176% (0.21 2.63 12.25) = 37.958% kept HA ASN 89 - HA THR 106 8.16 +/- 1.56 5.798% * 41.9191% (0.31 2.52 6.41) = 29.495% kept HA VAL 73 - HA VAL 94 5.36 +/- 3.56 22.264% * 8.6675% (0.05 3.02 28.36) = 23.420% kept HA GLU- 109 - HA THR 106 7.96 +/- 0.93 4.186% * 5.5254% (0.25 0.41 0.02) = 2.807% kept HA VAL 73 - HA THR 106 11.29 +/- 3.35 5.328% * 3.3599% (0.08 0.80 0.39) = 2.173% kept HA LYS+ 44 - HA ILE 29 8.20 +/- 2.46 8.058% * 1.5861% (0.12 0.25 0.02) = 1.551% kept HA ASN 89 - HA ILE 29 12.12 +/- 3.13 3.519% * 2.7199% (0.44 0.11 0.02) = 1.162% kept HA LYS+ 110 - HA THR 106 9.53 +/- 2.22 4.024% * 0.4895% (0.10 0.09 0.02) = 0.239% kept HA LYS+ 110 - HA VAL 94 16.46 +/- 4.45 1.708% * 1.0519% (0.07 0.28 0.02) = 0.218% kept HA ASP- 82 - HA THR 106 13.13 +/- 4.63 4.812% * 0.3374% (0.31 0.02 0.02) = 0.197% kept HB3 SER 49 - HA ILE 29 9.38 +/- 2.80 8.671% * 0.1709% (0.16 0.02 0.22) = 0.180% kept HA GLU- 64 - HA ILE 29 14.21 +/- 2.98 2.862% * 0.4911% (0.45 0.02 0.02) = 0.171% kept HA ASP- 82 - HA VAL 94 14.28 +/- 3.72 4.282% * 0.2318% (0.21 0.02 0.02) = 0.120% kept HA GLU- 109 - HA VAL 94 16.01 +/- 4.56 2.796% * 0.1836% (0.17 0.02 0.02) = 0.062% HA ALA 42 - HA ILE 29 12.20 +/- 2.81 2.340% * 0.1393% (0.13 0.02 0.02) = 0.040% HA ASP- 82 - HA ILE 29 18.05 +/- 4.07 0.575% * 0.4835% (0.45 0.02 0.02) = 0.034% HA VAL 73 - HA ILE 29 12.86 +/- 1.91 1.815% * 0.1198% (0.11 0.02 0.02) = 0.026% HA MET 126 - HA VAL 94 22.78 +/- 8.59 1.067% * 0.1923% (0.18 0.02 0.02) = 0.025% HA MET 126 - HA THR 106 21.67 +/- 7.03 0.693% * 0.2800% (0.26 0.02 0.02) = 0.024% HA GLU- 109 - HA ILE 29 19.55 +/- 3.94 0.425% * 0.3829% (0.35 0.02 0.02) = 0.020% HA MET 126 - HA ILE 29 23.52 +/- 7.08 0.392% * 0.4012% (0.37 0.02 0.02) = 0.019% HA LYS+ 110 - HA ILE 29 18.37 +/- 3.86 0.607% * 0.1546% (0.14 0.02 0.02) = 0.011% HA GLU- 64 - HA VAL 94 21.15 +/- 2.88 0.361% * 0.2354% (0.22 0.02 0.02) = 0.010% HA GLU- 64 - HA THR 106 24.76 +/- 4.60 0.237% * 0.3427% (0.32 0.02 0.02) = 0.010% HB3 SER 49 - HA THR 106 22.45 +/- 4.00 0.413% * 0.1193% (0.11 0.02 0.02) = 0.006% HA LYS+ 44 - HA THR 106 20.35 +/- 3.03 0.534% * 0.0897% (0.08 0.02 0.02) = 0.006% HA LYS+ 44 - HA VAL 94 15.60 +/- 2.60 0.575% * 0.0616% (0.06 0.02 0.02) = 0.004% HA ALA 42 - HA THR 106 22.54 +/- 3.52 0.350% * 0.0972% (0.09 0.02 0.02) = 0.004% HA ALA 42 - HA VAL 94 17.10 +/- 2.86 0.501% * 0.0668% (0.06 0.02 0.02) = 0.004% HB3 SER 49 - HA VAL 94 19.93 +/- 3.23 0.391% * 0.0819% (0.08 0.02 0.02) = 0.004% Distance limit 4.68 A violated in 0 structures by 0.05 A, kept. Peak 527 (3.86, 0.91, 20.58 ppm): 11 chemical-shift based assignments, quality = 0.0313, support = 1.27, residual support = 2.37: O HA VAL 125 - QG2 VAL 125 2.63 +/- 0.43 93.884% * 95.6695% (0.03 10.0 1.00 1.27 2.37) = 99.975% kept T HA ILE 48 - QG2 VAL 125 22.26 +/- 6.85 0.622% * 1.1785% (0.02 1.0 10.00 0.02 0.02) = 0.008% T HA LYS+ 44 - QG2 VAL 125 22.61 +/- 5.43 0.318% * 1.6978% (0.04 1.0 10.00 0.02 0.02) = 0.006% HB3 SER 88 - QG2 VAL 125 18.26 +/- 4.92 0.819% * 0.2641% (0.05 1.0 1.00 0.02 0.02) = 0.002% HA VAL 87 - QG2 VAL 125 17.31 +/- 4.35 0.711% * 0.2659% (0.06 1.0 1.00 0.02 0.02) = 0.002% HA ASN 89 - QG2 VAL 125 17.78 +/- 4.49 0.638% * 0.2420% (0.05 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 85 - QG2 VAL 125 17.44 +/- 4.28 0.565% * 0.2226% (0.05 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 86 - QG2 VAL 125 16.95 +/- 4.07 0.615% * 0.1830% (0.04 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - QG2 VAL 125 17.39 +/- 4.05 0.683% * 0.1297% (0.03 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 86 - QG2 VAL 125 16.82 +/- 4.08 0.648% * 0.1095% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QG2 VAL 125 20.17 +/- 7.55 0.497% * 0.0373% (0.01 1.0 1.00 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 528 (2.11, 0.91, 20.59 ppm): 26 chemical-shift based assignments, quality = 0.0809, support = 3.75, residual support = 24.7: O T HB VAL 87 - QG2 VAL 87 2.12 +/- 0.01 43.227% * 87.1643% (0.09 10.0 10.00 4.11 27.63) = 88.556% kept O HB VAL 125 - QG2 VAL 125 2.11 +/- 0.01 43.953% * 11.0584% (0.02 10.0 1.00 1.00 2.37) = 11.424% kept T HB VAL 47 - QG2 VAL 87 14.71 +/- 4.05 0.547% * 0.4436% (0.04 1.0 10.00 0.02 0.02) = 0.006% HB3 GLU- 75 - QG2 VAL 87 12.43 +/- 3.09 1.364% * 0.1368% (0.14 1.0 1.00 0.02 0.02) = 0.004% HG3 GLN 102 - QG2 VAL 87 8.60 +/- 3.26 2.941% * 0.0252% (0.03 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 56 - QG2 VAL 87 14.93 +/- 4.91 0.417% * 0.1424% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 110 - QG2 VAL 87 10.35 +/- 3.47 1.581% * 0.0358% (0.04 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 110 - QG2 VAL 87 10.70 +/- 4.07 1.623% * 0.0284% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QG2 VAL 87 12.03 +/- 3.75 0.911% * 0.0444% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - QG2 VAL 87 13.89 +/- 3.27 0.275% * 0.1409% (0.14 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 47 - QG2 VAL 125 22.38 +/- 6.65 0.148% * 0.2001% (0.02 1.0 10.00 0.02 0.02) = 0.001% HG3 GLU- 56 - QG2 VAL 125 23.66 +/- 8.17 0.274% * 0.0643% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 VAL 87 13.26 +/- 3.17 0.344% * 0.0444% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 87 13.79 +/- 4.74 0.468% * 0.0290% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 87 17.13 +/- 3.45 0.141% * 0.0930% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 125 19.56 +/- 6.28 0.124% * 0.0617% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QG2 VAL 87 17.28 +/- 4.31 0.153% * 0.0490% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 125 17.61 +/- 4.59 0.148% * 0.0393% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 125 21.93 +/- 5.42 0.086% * 0.0636% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 VAL 125 19.26 +/- 5.51 0.239% * 0.0162% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 125 17.68 +/- 4.99 0.315% * 0.0114% (0.01 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 VAL 125 19.65 +/- 5.84 0.265% * 0.0128% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 125 22.73 +/- 7.06 0.208% * 0.0131% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 125 20.33 +/- 5.15 0.111% * 0.0200% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 125 24.76 +/- 5.52 0.051% * 0.0419% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 VAL 125 21.47 +/- 5.34 0.086% * 0.0200% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 529 (1.87, 4.27, 61.86 ppm): 16 chemical-shift based assignments, quality = 0.208, support = 0.705, residual support = 0.363: HB2 PRO 104 - HA THR 106 7.31 +/- 0.81 15.365% * 50.2242% (0.20 0.99 0.43) = 53.153% kept HB3 ARG+ 84 - HA THR 106 10.94 +/- 5.23 16.442% * 24.7514% (0.22 0.43 0.47) = 28.030% kept HG3 LYS+ 120 - HA THR 106 14.63 +/- 7.29 13.180% * 18.9607% (0.21 0.35 0.02) = 17.213% kept HB3 LYS+ 72 - HA THR 106 11.98 +/- 4.03 9.952% * 0.9561% (0.19 0.02 0.02) = 0.655% kept HG2 GLU- 18 - HA THR 106 12.63 +/- 3.53 6.150% * 0.3931% (0.08 0.02 0.02) = 0.167% kept HB3 PRO 59 - HA SER 49 10.96 +/- 3.22 12.969% * 0.1703% (0.03 0.02 0.02) = 0.152% kept HB2 LYS+ 66 - HA SER 49 11.43 +/- 2.05 7.197% * 0.2753% (0.05 0.02 0.02) = 0.136% kept HG3 PRO 112 - HA THR 106 11.12 +/- 2.80 6.978% * 0.2432% (0.05 0.02 0.02) = 0.117% kept HB3 LYS+ 72 - HA SER 49 17.16 +/- 2.87 1.794% * 0.6696% (0.13 0.02 0.02) = 0.083% HG3 LYS+ 120 - HA SER 49 22.21 +/- 5.73 1.199% * 0.7583% (0.15 0.02 0.02) = 0.063% HB2 PRO 104 - HA SER 49 19.18 +/- 3.20 1.209% * 0.7142% (0.14 0.02 0.02) = 0.059% HB3 ARG+ 84 - HA SER 49 21.11 +/- 4.73 1.042% * 0.8017% (0.16 0.02 0.02) = 0.058% HG2 GLU- 18 - HA SER 49 15.56 +/- 3.09 2.566% * 0.2753% (0.05 0.02 0.02) = 0.049% HB2 LYS+ 66 - HA THR 106 20.36 +/- 4.30 0.924% * 0.3931% (0.08 0.02 0.02) = 0.025% HG3 PRO 112 - HA SER 49 18.84 +/- 3.54 1.962% * 0.1703% (0.03 0.02 0.02) = 0.023% HB3 PRO 59 - HA THR 106 22.78 +/- 6.55 1.072% * 0.2432% (0.05 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 1 structures by 0.39 A, kept. Peak 531 (1.18, 4.31, 62.00 ppm): 18 chemical-shift based assignments, quality = 0.328, support = 1.81, residual support = 16.5: O T QG2 THR 106 - HA THR 106 2.78 +/- 0.35 52.011% * 43.2900% (0.32 10.0 10.00 1.81 17.67) = 91.746% kept T HG LEU 74 - HA VAL 94 8.34 +/- 2.59 3.821% * 48.1831% (0.38 1.0 10.00 1.92 4.09) = 7.503% kept T HG LEU 74 - HA ILE 29 9.99 +/- 1.65 1.656% * 3.4481% (0.67 1.0 10.00 0.08 0.02) = 0.233% kept HB ILE 68 - HA ILE 29 7.96 +/- 3.26 12.944% * 0.3673% (0.48 1.0 1.00 0.12 0.02) = 0.194% kept HG LEU 74 - HA THR 106 12.29 +/- 3.05 1.725% * 2.5197% (0.33 1.0 1.00 1.13 1.92) = 0.177% kept HB2 LEU 74 - HA VAL 94 8.30 +/- 2.78 4.423% * 0.3137% (0.38 1.0 1.00 0.12 4.09) = 0.057% T QG2 THR 106 - HA VAL 94 10.50 +/- 2.18 1.602% * 0.4870% (0.36 1.0 10.00 0.02 0.02) = 0.032% HB ILE 68 - HA VAL 94 10.19 +/- 3.04 11.358% * 0.0354% (0.26 1.0 1.00 0.02 0.02) = 0.016% T QG2 THR 106 - HA ILE 29 15.60 +/- 2.17 0.456% * 0.8751% (0.65 1.0 10.00 0.02 0.02) = 0.016% HB3 LYS+ 66 - HA ILE 29 10.29 +/- 2.91 3.230% * 0.0923% (0.69 1.0 1.00 0.02 0.02) = 0.012% HB2 LEU 74 - HA ILE 29 11.27 +/- 1.44 1.054% * 0.0917% (0.69 1.0 1.00 0.02 0.02) = 0.004% HG3 PRO 59 - HA ILE 29 11.91 +/- 2.81 1.331% * 0.0598% (0.45 1.0 1.00 0.02 0.18) = 0.003% HB2 LEU 74 - HA THR 106 11.58 +/- 3.30 1.618% * 0.0454% (0.34 1.0 1.00 0.02 1.92) = 0.003% HB ILE 68 - HA THR 106 16.57 +/- 3.17 0.992% * 0.0314% (0.24 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HA VAL 94 19.87 +/- 5.24 0.667% * 0.0333% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA VAL 94 15.48 +/- 2.71 0.382% * 0.0514% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA THR 106 20.16 +/- 4.48 0.416% * 0.0457% (0.34 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HA THR 106 22.33 +/- 5.81 0.313% * 0.0296% (0.22 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 533 (0.94, 4.31, 61.90 ppm): 30 chemical-shift based assignments, quality = 0.41, support = 5.2, residual support = 73.9: O QG2 ILE 29 - HA ILE 29 2.40 +/- 0.41 31.581% * 45.1896% (0.40 10.0 5.34 74.58) = 59.669% kept O HG12 ILE 29 - HA ILE 29 3.18 +/- 0.67 19.816% * 47.3485% (0.42 10.0 5.08 74.58) = 39.229% kept QG1 VAL 105 - HA THR 106 3.98 +/- 0.48 6.738% * 2.9220% (0.25 1.0 2.09 18.28) = 0.823% kept QD1 LEU 17 - HA ILE 29 8.38 +/- 3.58 3.273% * 0.9295% (0.38 1.0 0.43 4.02) = 0.127% kept HG LEU 74 - HA VAL 94 8.34 +/- 2.59 1.206% * 1.7266% (0.16 1.0 1.92 4.09) = 0.087% HG LEU 74 - HA THR 106 12.29 +/- 3.05 0.427% * 1.1562% (0.18 1.0 1.13 1.92) = 0.021% HG3 LYS+ 63 - HA ILE 29 13.84 +/- 3.92 7.080% * 0.0414% (0.37 1.0 0.02 0.02) = 0.012% HG12 ILE 68 - HA ILE 29 8.19 +/- 3.06 3.182% * 0.0452% (0.40 1.0 0.02 0.02) = 0.006% QG1 VAL 105 - HA VAL 94 8.70 +/- 2.50 4.322% * 0.0245% (0.22 1.0 0.02 1.54) = 0.004% QD1 LEU 17 - HA THR 106 10.24 +/- 3.27 2.923% * 0.0271% (0.24 1.0 0.02 0.02) = 0.003% QG2 VAL 73 - HA VAL 94 5.74 +/- 2.56 7.562% * 0.0100% (0.09 1.0 0.02 28.36) = 0.003% HG LEU 74 - HA ILE 29 9.99 +/- 1.65 0.584% * 0.1237% (0.29 1.0 0.08 0.02) = 0.003% QG2 VAL 62 - HA ILE 29 8.86 +/- 2.44 1.431% * 0.0468% (0.42 1.0 0.02 0.02) = 0.003% HG12 ILE 68 - HA VAL 94 9.33 +/- 3.30 1.959% * 0.0251% (0.22 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HA VAL 94 8.39 +/- 2.99 1.954% * 0.0238% (0.21 1.0 0.02 1.01) = 0.002% QG2 VAL 73 - HA ILE 29 11.88 +/- 2.04 1.424% * 0.0179% (0.16 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HA THR 106 9.26 +/- 3.08 1.496% * 0.0113% (0.10 1.0 0.02 0.39) = 0.001% HG12 ILE 68 - HA THR 106 15.28 +/- 3.79 0.519% * 0.0286% (0.26 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HA ILE 29 10.10 +/- 1.84 0.527% * 0.0196% (0.18 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 94 14.63 +/- 3.40 0.378% * 0.0263% (0.24 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA ILE 29 13.85 +/- 2.39 0.207% * 0.0441% (0.39 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 94 12.35 +/- 2.25 0.314% * 0.0251% (0.22 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA THR 106 14.72 +/- 2.29 0.163% * 0.0286% (0.26 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 94 11.15 +/- 1.78 0.363% * 0.0109% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 94 16.44 +/- 3.33 0.144% * 0.0260% (0.23 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA THR 106 17.06 +/- 2.90 0.114% * 0.0300% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 106 19.41 +/- 3.31 0.078% * 0.0296% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA THR 106 14.73 +/- 1.66 0.137% * 0.0124% (0.11 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA THR 106 25.28 +/- 5.26 0.049% * 0.0262% (0.23 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 94 22.73 +/- 3.34 0.051% * 0.0230% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 538 (0.85, 0.84, 20.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (0.71, 0.80, 61.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (9.04, 4.31, 61.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (8.81, 4.26, 61.69 ppm): 12 chemical-shift based assignments, quality = 0.213, support = 3.95, residual support = 17.2: O HN LYS+ 60 - HA PRO 59 3.09 +/- 0.35 55.853% * 92.5755% (0.21 10.0 3.97 17.30) = 99.180% kept HN ASN 57 - HA PRO 59 6.81 +/- 0.69 5.844% * 7.0440% (0.30 1.0 1.08 0.02) = 0.790% kept HN ASN 57 - HA SER 49 9.66 +/- 3.46 13.898% * 0.0516% (0.12 1.0 0.02 0.02) = 0.014% HN LYS+ 60 - HA SER 49 9.24 +/- 2.85 10.058% * 0.0367% (0.08 1.0 0.02 0.02) = 0.007% HN LYS+ 32 - HA PRO 59 14.73 +/- 4.82 2.542% * 0.1209% (0.28 1.0 0.02 0.02) = 0.006% HN LYS+ 32 - HA SER 49 13.12 +/- 2.65 1.440% * 0.0479% (0.11 1.0 0.02 0.81) = 0.001% HN SER 69 - HA PRO 59 14.33 +/- 4.57 2.485% * 0.0267% (0.06 1.0 0.02 0.02) = 0.001% HN SER 69 - HA THR 106 15.81 +/- 4.17 5.279% * 0.0062% (0.01 1.0 0.02 0.02) = 0.001% HN SER 69 - HA SER 49 13.80 +/- 2.43 1.506% * 0.0106% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA THR 106 17.56 +/- 3.26 0.465% * 0.0281% (0.06 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA THR 106 22.40 +/- 5.27 0.314% * 0.0303% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA THR 106 22.37 +/- 5.79 0.317% * 0.0216% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 20 chemical-shift based assignments, quality = 0.435, support = 4.81, residual support = 20.2: O HN SER 49 - HA SER 49 2.60 +/- 0.27 54.340% * 87.3562% (0.44 10.0 4.87 20.63) = 97.874% kept HN GLY 58 - HA PRO 59 5.22 +/- 0.48 8.183% * 4.8882% (0.23 1.0 2.13 0.54) = 0.825% kept HN GLY 58 - HA SER 49 8.94 +/- 3.64 14.406% * 2.7572% (0.45 1.0 0.62 0.02) = 0.819% kept HN GLU- 45 - HA SER 49 7.51 +/- 1.85 5.275% * 4.2998% (0.12 1.0 3.47 6.37) = 0.468% kept HN ASP- 115 - HA SER 49 15.68 +/- 5.07 5.542% * 0.0334% (0.17 1.0 0.02 0.02) = 0.004% HN LEU 67 - HA PRO 59 10.83 +/- 3.27 3.468% * 0.0443% (0.22 1.0 0.02 0.02) = 0.003% HN SER 49 - HA PRO 59 9.86 +/- 2.31 2.086% * 0.0450% (0.23 1.0 0.02 0.02) = 0.002% HN LEU 67 - HA SER 49 11.27 +/- 1.80 1.012% * 0.0860% (0.43 1.0 0.02 0.02) = 0.002% HN MET 118 - HA SER 49 17.78 +/- 5.04 0.646% * 0.0874% (0.44 1.0 0.02 0.02) = 0.001% HN VAL 94 - HA PRO 59 20.89 +/- 6.13 1.859% * 0.0241% (0.12 1.0 0.02 0.02) = 0.001% HN MET 118 - HA PRO 59 19.11 +/- 5.24 0.335% * 0.0450% (0.23 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA PRO 59 20.09 +/- 6.60 0.483% * 0.0223% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA SER 49 19.00 +/- 3.66 0.228% * 0.0434% (0.22 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 59 12.14 +/- 2.31 0.731% * 0.0128% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA SER 49 24.27 +/- 4.19 0.104% * 0.0860% (0.43 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA SER 49 20.49 +/- 3.18 0.189% * 0.0469% (0.23 1.0 0.02 0.02) = 0.000% HN THR 106 - HA PRO 59 22.49 +/- 6.76 0.404% * 0.0206% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 59 17.18 +/- 4.64 0.448% * 0.0172% (0.09 1.0 0.02 0.02) = 0.000% HN THR 106 - HA SER 49 21.60 +/- 3.70 0.138% * 0.0400% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 59 25.58 +/- 6.09 0.124% * 0.0443% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 548 (7.83, 1.39, 20.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 549 (4.24, 4.23, 61.64 ppm): 2 diagonal assignments: HA PRO 59 - HA PRO 59 (0.50) kept HA SER 49 - HA SER 49 (0.25) kept Peak 550 (4.04, 4.23, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.331, support = 3.24, residual support = 12.7: O HB2 SER 49 - HA SER 49 2.78 +/- 0.30 68.080% * 22.2965% (0.21 10.0 1.00 2.58 20.63) = 56.774% kept T HA LYS+ 44 - HA SER 49 7.88 +/- 2.74 20.880% * 53.8418% (0.50 1.0 10.00 4.17 2.44) = 42.047% kept T HA LYS+ 44 - HA PRO 59 12.18 +/- 2.33 1.326% * 23.6016% (0.24 1.0 10.00 1.87 0.33) = 1.171% kept HB2 SER 49 - HA PRO 59 10.88 +/- 3.48 5.316% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.002% HA ASN 89 - HA SER 49 17.11 +/- 3.83 0.864% * 0.0594% (0.55 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 85 - HA SER 49 19.07 +/- 4.97 0.607% * 0.0589% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HA PRO 59 18.39 +/- 6.17 0.813% * 0.0279% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 85 - HA PRO 59 20.39 +/- 6.59 0.776% * 0.0276% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB THR 38 - HA SER 49 16.69 +/- 3.42 0.455% * 0.0203% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA SER 49 22.51 +/- 3.48 0.191% * 0.0314% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 19.33 +/- 4.76 0.476% * 0.0095% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA PRO 59 23.99 +/- 5.32 0.217% * 0.0147% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 551 (3.79, 3.78, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 552 (3.34, 4.29, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 553 (2.03, 4.27, 61.68 ppm): 48 chemical-shift based assignments, quality = 0.0719, support = 2.57, residual support = 5.58: T HB2 GLU- 45 - HA SER 49 6.87 +/- 2.46 9.534% * 22.7100% (0.04 10.00 3.05 6.37) = 38.781% kept T HB3 GLU- 45 - HA SER 49 7.22 +/- 2.07 4.814% * 34.5638% (0.07 10.00 2.96 6.37) = 29.800% kept HB3 GLU- 107 - HA THR 106 5.05 +/- 0.44 11.366% * 6.4936% (0.09 1.00 2.64 5.07) = 13.219% kept T HB3 GLU- 45 - HA PRO 59 11.93 +/- 3.17 2.286% * 13.3266% (0.21 10.00 0.24 0.02) = 5.456% kept T HB2 GLU- 45 - HA PRO 59 12.20 +/- 3.01 2.547% * 10.0348% (0.14 10.00 0.27 0.02) = 4.577% kept HB VAL 105 - HA THR 106 5.62 +/- 0.36 8.363% * 1.7386% (0.02 1.00 3.15 18.28) = 2.604% kept HG2 GLU- 64 - HA PRO 59 8.66 +/- 2.19 4.642% * 2.1789% (0.08 1.00 1.06 1.17) = 1.812% kept HB2 LYS+ 44 - HA SER 49 9.00 +/- 2.67 6.791% * 1.4563% (0.05 1.00 1.07 2.44) = 1.771% kept HB VAL 62 - HA PRO 59 10.68 +/- 1.47 1.307% * 3.4692% (0.20 1.00 0.66 0.02) = 0.812% kept HB VAL 62 - HA SER 49 8.76 +/- 3.02 5.879% * 0.3196% (0.06 1.00 0.20 1.06) = 0.337% kept HG2 PRO 116 - HA THR 106 12.03 +/- 3.61 2.356% * 0.4109% (0.05 1.00 0.34 0.02) = 0.173% kept HB3 LYS+ 110 - HA THR 106 8.93 +/- 2.49 4.193% * 0.2232% (0.09 1.00 0.09 0.02) = 0.168% kept HG3 PRO 86 - HA THR 106 9.60 +/- 3.32 3.514% * 0.2064% (0.08 1.00 0.10 0.02) = 0.130% kept HB2 LYS+ 44 - HA PRO 59 12.88 +/- 2.64 1.010% * 0.7114% (0.17 1.00 0.16 0.33) = 0.129% kept T HB3 GLU- 75 - HA PRO 59 19.69 +/- 4.49 0.475% * 0.6894% (0.13 10.00 0.02 0.02) = 0.059% HB3 PRO 31 - HA PRO 59 13.85 +/- 3.92 1.887% * 0.0879% (0.17 1.00 0.02 0.02) = 0.030% T HB3 GLU- 75 - HA SER 49 18.26 +/- 2.71 0.291% * 0.2133% (0.04 10.00 0.02 0.02) = 0.011% HG3 PRO 86 - HA PRO 59 18.50 +/- 4.84 0.523% * 0.1050% (0.20 1.00 0.02 0.02) = 0.010% HG2 PRO 116 - HA SER 49 16.97 +/- 4.69 2.960% * 0.0182% (0.03 1.00 0.02 0.02) = 0.010% HB3 LYS+ 110 - HA PRO 59 22.45 +/- 7.06 0.422% * 0.1200% (0.23 1.00 0.02 0.02) = 0.009% HB3 GLU- 75 - HA THR 106 13.31 +/- 3.34 1.786% * 0.0283% (0.05 1.00 0.02 0.02) = 0.009% HG2 PRO 86 - HA THR 106 9.74 +/- 3.68 5.646% * 0.0077% (0.01 1.00 0.02 0.02) = 0.008% HB3 GLU- 107 - HA PRO 59 23.64 +/- 7.86 0.352% * 0.1200% (0.23 1.00 0.02 0.02) = 0.008% HB2 PRO 112 - HA THR 106 12.04 +/- 2.98 1.253% * 0.0301% (0.06 1.00 0.02 0.02) = 0.007% HB2 GLU- 18 - HA PRO 59 16.69 +/- 5.57 1.107% * 0.0336% (0.06 1.00 0.02 0.02) = 0.007% HB3 PRO 112 - HA THR 106 11.84 +/- 2.91 1.267% * 0.0261% (0.05 1.00 0.02 0.02) = 0.006% HB3 PRO 31 - HA SER 49 12.48 +/- 2.49 1.144% * 0.0272% (0.05 1.00 0.02 0.02) = 0.006% HG2 GLU- 64 - HA SER 49 11.20 +/- 2.79 2.271% * 0.0128% (0.02 1.00 0.02 0.02) = 0.005% HB2 PRO 112 - HA PRO 59 19.33 +/- 4.56 0.343% * 0.0734% (0.14 1.00 0.02 0.02) = 0.005% HB3 PRO 112 - HA PRO 59 19.14 +/- 4.89 0.392% * 0.0637% (0.12 1.00 0.02 0.02) = 0.004% HG3 PRO 86 - HA SER 49 17.02 +/- 3.97 0.688% * 0.0325% (0.06 1.00 0.02 0.02) = 0.004% HB VAL 105 - HA PRO 59 21.16 +/- 7.43 0.750% * 0.0269% (0.05 1.00 0.02 0.02) = 0.004% HG2 PRO 116 - HA PRO 59 18.52 +/- 4.35 0.332% * 0.0589% (0.11 1.00 0.02 0.02) = 0.003% HB2 PRO 112 - HA SER 49 18.06 +/- 4.01 0.777% * 0.0227% (0.04 1.00 0.02 0.02) = 0.003% HB3 LYS+ 110 - HA SER 49 21.19 +/- 4.67 0.400% * 0.0371% (0.07 1.00 0.02 0.02) = 0.003% HB3 PRO 31 - HA THR 106 16.73 +/- 3.07 0.410% * 0.0361% (0.07 1.00 0.02 0.02) = 0.003% HB2 GLU- 18 - HA THR 106 13.11 +/- 3.15 1.062% * 0.0138% (0.03 1.00 0.02 0.02) = 0.003% HB3 PRO 112 - HA SER 49 17.98 +/- 3.99 0.729% * 0.0197% (0.04 1.00 0.02 0.02) = 0.003% HB2 GLU- 18 - HA SER 49 15.09 +/- 3.50 1.124% * 0.0104% (0.02 1.00 0.02 0.02) = 0.002% HB VAL 62 - HA THR 106 23.72 +/- 3.85 0.252% * 0.0431% (0.08 1.00 0.02 0.02) = 0.002% HB3 GLU- 45 - HA THR 106 21.44 +/- 4.38 0.236% * 0.0458% (0.09 1.00 0.02 0.02) = 0.002% HG2 PRO 86 - HA PRO 59 18.93 +/- 4.71 0.539% * 0.0187% (0.04 1.00 0.02 0.02) = 0.002% HB3 GLU- 107 - HA SER 49 22.92 +/- 5.71 0.265% * 0.0371% (0.07 1.00 0.02 0.02) = 0.002% HB2 LYS+ 44 - HA THR 106 21.38 +/- 3.65 0.235% * 0.0361% (0.07 1.00 0.02 0.02) = 0.002% HB2 GLU- 45 - HA THR 106 21.80 +/- 4.31 0.216% * 0.0301% (0.06 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA SER 49 17.42 +/- 4.09 0.790% * 0.0058% (0.01 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HA THR 106 24.38 +/- 4.64 0.168% * 0.0169% (0.03 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA SER 49 20.21 +/- 4.35 0.309% * 0.0083% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 554 (1.96, 4.30, 61.72 ppm): 10 chemical-shift based assignments, quality = 0.107, support = 0.458, residual support = 0.177: HB3 GLU- 109 - HA THR 106 7.83 +/- 2.09 20.559% * 29.5540% (0.15 0.32 0.02) = 38.811% kept HB2 LYS+ 108 - HA THR 106 7.13 +/- 0.80 19.679% * 22.8555% (0.05 0.78 0.22) = 28.730% kept HG3 PRO 104 - HA THR 106 8.43 +/- 1.16 12.486% * 30.3053% (0.12 0.40 0.43) = 24.171% kept HG3 PRO 116 - HA THR 106 11.77 +/- 3.28 9.327% * 7.2155% (0.13 0.09 0.02) = 4.299% kept HB2 PRO 116 - HA THR 106 12.01 +/- 3.18 6.786% * 4.9517% (0.02 0.34 0.02) = 2.146% kept HB VAL 122 - HA THR 106 15.13 +/- 6.30 7.653% * 1.8219% (0.14 0.02 0.02) = 0.891% kept HB2 GLU- 75 - HA THR 106 13.49 +/- 3.75 10.245% * 0.7085% (0.06 0.02 0.02) = 0.464% kept HG2 PRO 112 - HA THR 106 11.15 +/- 3.33 9.667% * 0.3736% (0.03 0.02 0.02) = 0.231% kept HG3 PRO 31 - HA THR 106 16.67 +/- 3.10 2.552% * 1.1451% (0.09 0.02 0.02) = 0.187% kept HB3 LYS+ 55 - HA THR 106 22.12 +/- 4.86 1.046% * 1.0688% (0.08 0.02 0.02) = 0.071% Distance limit 5.50 A violated in 0 structures by 0.23 A, kept. Not enough quality. Peak unassigned. Peak 555 (1.04, 0.89, 20.35 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 0.02, residual support = 0.02: T HG LEU 74 - QG2 VAL 125 18.67 +/- 6.11 53.345% * 97.0772% (0.57 10.00 0.02 0.02) = 97.434% kept HG13 ILE 100 - QG2 VAL 125 19.72 +/- 5.62 46.655% * 2.9228% (0.17 1.00 0.02 0.02) = 2.566% kept Distance limit 5.50 A violated in 20 structures by 11.09 A, eliminated. Peak unassigned. Peak 556 (0.87, 2.09, 20.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 557 (0.84, 4.27, 61.72 ppm): 36 chemical-shift based assignments, quality = 0.0936, support = 0.594, residual support = 0.165: QD1 ILE 29 - HA SER 49 5.81 +/- 1.52 13.453% * 8.0368% (0.10 1.00 0.84 0.22) = 27.813% kept T QG1 VAL 94 - HA THR 106 8.30 +/- 2.09 6.168% * 11.3121% (0.04 10.00 0.28 0.02) = 17.949% kept QD1 ILE 29 - HA PRO 59 8.71 +/- 2.57 4.848% * 13.1526% (0.18 1.00 0.75 0.18) = 16.404% kept T HG2 LYS+ 117 - HA THR 106 15.51 +/- 4.18 1.278% * 37.7622% (0.11 10.00 0.35 0.02) = 12.413% kept QD1 LEU 90 - HA PRO 59 16.73 +/- 6.11 4.943% * 6.2637% (0.10 1.00 0.61 0.02) = 7.964% kept QD1 LEU 90 - HA THR 106 9.11 +/- 2.95 8.188% * 3.3782% (0.05 1.00 0.70 0.02) = 7.115% kept HG LEU 74 - HA THR 106 12.29 +/- 3.05 2.585% * 4.9806% (0.04 1.00 1.13 1.92) = 3.312% kept QD2 LEU 17 - HA PRO 59 13.13 +/- 6.59 7.482% * 1.0908% (0.05 1.00 0.24 0.02) = 2.099% kept T HG3 LYS+ 117 - HA THR 106 15.50 +/- 4.05 0.935% * 8.2381% (0.10 10.00 0.08 0.02) = 1.983% kept QD2 LEU 17 - HA SER 49 11.80 +/- 4.20 4.148% * 0.5705% (0.02 1.00 0.23 0.02) = 0.609% kept T QD2 LEU 17 - HA THR 106 10.79 +/- 3.30 4.920% * 0.4279% (0.02 10.00 0.02 0.02) = 0.542% kept HB ILE 101 - HA PRO 59 18.74 +/- 4.47 3.909% * 0.3833% (0.19 1.00 0.02 0.02) = 0.385% kept HG2 LYS+ 117 - HA SER 49 18.27 +/- 6.05 2.881% * 0.2501% (0.12 1.00 0.02 0.02) = 0.185% kept HG3 LYS+ 117 - HA SER 49 18.32 +/- 5.93 2.012% * 0.2371% (0.12 1.00 0.02 0.02) = 0.123% kept HG LEU 74 - HA SER 49 15.22 +/- 2.39 0.687% * 0.6875% (0.05 1.00 0.13 0.02) = 0.122% kept HG2 LYS+ 113 - HA SER 49 18.03 +/- 5.38 3.910% * 0.1124% (0.06 1.00 0.02 0.02) = 0.113% kept HB ILE 101 - HA THR 106 11.80 +/- 1.81 1.895% * 0.1806% (0.09 1.00 0.02 0.02) = 0.088% QG2 ILE 100 - HA THR 106 12.84 +/- 2.10 3.460% * 0.0889% (0.04 1.00 0.02 0.02) = 0.079% HG2 LYS+ 113 - HA THR 106 13.65 +/- 2.86 2.724% * 0.0969% (0.05 1.00 0.02 0.02) = 0.068% HG LEU 74 - HA PRO 59 16.69 +/- 4.43 1.305% * 0.1871% (0.09 1.00 0.02 0.02) = 0.063% HG3 LYS+ 117 - HA PRO 59 19.29 +/- 6.02 0.533% * 0.4341% (0.22 1.00 0.02 0.02) = 0.060% QG1 VAL 94 - HA PRO 59 16.56 +/- 5.04 1.329% * 0.1722% (0.09 1.00 0.02 0.02) = 0.059% HG2 LYS+ 117 - HA PRO 59 19.37 +/- 5.81 0.491% * 0.4579% (0.23 1.00 0.02 0.02) = 0.058% QG2 ILE 100 - HA PRO 59 14.18 +/- 4.00 1.099% * 0.1887% (0.09 1.00 0.02 0.02) = 0.053% HG3 LYS+ 113 - HA THR 106 13.94 +/- 3.02 2.728% * 0.0601% (0.03 1.00 0.02 0.02) = 0.042% QG2 ILE 100 - HA SER 49 11.82 +/- 3.34 1.527% * 0.1031% (0.05 1.00 0.02 0.02) = 0.040% HG2 LYS+ 113 - HA PRO 59 19.44 +/- 5.31 0.721% * 0.2058% (0.10 1.00 0.02 0.02) = 0.038% QD1 ILE 29 - HA THR 106 14.83 +/- 2.42 0.897% * 0.1652% (0.08 1.00 0.02 0.02) = 0.038% QD1 LEU 90 - HA SER 49 15.82 +/- 4.13 1.301% * 0.1124% (0.06 1.00 0.02 0.02) = 0.038% HB ILE 101 - HA SER 49 16.61 +/- 2.70 0.605% * 0.2094% (0.10 1.00 0.02 0.02) = 0.033% HG3 LYS+ 113 - HA SER 49 18.25 +/- 5.27 1.799% * 0.0697% (0.03 1.00 0.02 0.02) = 0.032% QG2 VAL 122 - HA THR 106 13.20 +/- 4.93 2.412% * 0.0379% (0.02 1.00 0.02 0.02) = 0.023% QG1 VAL 94 - HA SER 49 15.96 +/- 2.61 0.713% * 0.0941% (0.05 1.00 0.02 0.02) = 0.017% HG3 LYS+ 113 - HA PRO 59 19.69 +/- 4.79 0.512% * 0.1276% (0.06 1.00 0.02 0.02) = 0.017% QG2 VAL 122 - HA SER 49 19.42 +/- 5.21 1.175% * 0.0439% (0.02 1.00 0.02 0.02) = 0.013% QG2 VAL 122 - HA PRO 59 20.94 +/- 5.96 0.426% * 0.0804% (0.04 1.00 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Not enough quality. Peak unassigned. Peak 558 (0.70, 4.26, 61.76 ppm): 30 chemical-shift based assignments, quality = 0.174, support = 1.66, residual support = 12.4: O HG2 PRO 59 - HA PRO 59 3.92 +/- 0.04 20.318% * 71.5412% (0.18 10.0 1.00 0.75) = 76.369% kept QG2 ILE 48 - HA SER 49 4.43 +/- 1.08 18.636% * 22.2703% (0.14 1.0 4.10 54.28) = 21.806% kept HG LEU 67 - HA PRO 59 10.98 +/- 3.66 8.779% * 2.7684% (0.18 1.0 0.39 0.02) = 1.277% kept QG2 VAL 94 - HA THR 106 9.53 +/- 2.23 5.744% * 0.6128% (0.08 1.0 0.19 0.02) = 0.185% kept QG2 ILE 48 - HA PRO 59 7.31 +/- 1.83 5.101% * 0.6772% (0.14 1.0 0.12 0.02) = 0.182% kept QD1 ILE 68 - HA PRO 59 11.70 +/- 3.42 3.132% * 0.3192% (0.03 1.0 0.29 0.02) = 0.053% HG2 PRO 59 - HA SER 49 10.34 +/- 3.21 3.204% * 0.1423% (0.18 1.0 0.02 0.02) = 0.024% HG LEU 67 - HA SER 49 10.01 +/- 2.10 1.791% * 0.1420% (0.18 1.0 0.02 0.02) = 0.013% QG2 VAL 40 - HA PRO 59 14.12 +/- 4.37 4.477% * 0.0442% (0.06 1.0 0.02 0.02) = 0.010% QG1 VAL 62 - HA SER 49 7.87 +/- 2.60 7.391% * 0.0220% (0.03 1.0 0.02 1.06) = 0.009% QG2 ILE 101 - HA THR 106 10.45 +/- 2.35 1.707% * 0.0938% (0.12 1.0 0.02 0.02) = 0.008% QD1 ILE 19 - HA SER 49 11.33 +/- 2.16 1.538% * 0.0977% (0.13 1.0 0.02 0.02) = 0.008% QG2 ILE 101 - HA PRO 59 15.62 +/- 3.42 0.960% * 0.1241% (0.16 1.0 0.02 0.02) = 0.006% QG2 VAL 94 - HA PRO 59 15.81 +/- 4.34 1.353% * 0.0868% (0.11 1.0 0.02 0.02) = 0.006% QD1 ILE 19 - HA PRO 59 13.26 +/- 3.36 1.191% * 0.0983% (0.13 1.0 0.02 0.02) = 0.006% QG2 VAL 40 - HA SER 49 12.00 +/- 2.92 2.391% * 0.0439% (0.06 1.0 0.02 0.02) = 0.006% QD1 ILE 19 - HA THR 106 13.16 +/- 3.01 1.148% * 0.0742% (0.10 1.0 0.02 0.02) = 0.004% QG2 ILE 101 - HA SER 49 14.17 +/- 2.24 0.547% * 0.1234% (0.16 1.0 0.02 0.02) = 0.004% HG12 ILE 19 - HA PRO 59 15.49 +/- 4.16 0.788% * 0.0810% (0.10 1.0 0.02 0.02) = 0.003% HG12 ILE 19 - HA SER 49 13.09 +/- 2.37 0.737% * 0.0806% (0.10 1.0 0.02 0.02) = 0.003% QG2 VAL 94 - HA SER 49 15.01 +/- 2.34 0.634% * 0.0863% (0.11 1.0 0.02 0.02) = 0.003% HG LEU 67 - HA THR 106 19.14 +/- 3.91 0.472% * 0.1079% (0.14 1.0 0.02 0.02) = 0.003% QG1 VAL 62 - HA PRO 59 9.44 +/- 1.43 1.780% * 0.0221% (0.03 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HA THR 106 12.81 +/- 2.99 2.330% * 0.0167% (0.02 1.0 0.02 0.02) = 0.002% HG12 ILE 19 - HA THR 106 15.11 +/- 3.18 0.634% * 0.0612% (0.08 1.0 0.02 0.02) = 0.002% HG2 PRO 59 - HA THR 106 22.48 +/- 5.96 0.307% * 0.1081% (0.14 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HA SER 49 10.25 +/- 1.37 1.497% * 0.0220% (0.03 1.0 0.02 0.02) = 0.002% QG2 ILE 48 - HA THR 106 17.44 +/- 2.92 0.317% * 0.0826% (0.11 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HA THR 106 18.29 +/- 4.25 0.533% * 0.0334% (0.04 1.0 0.02 0.02) = 0.001% QG1 VAL 62 - HA THR 106 20.20 +/- 3.66 0.562% * 0.0167% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 559 (0.60, 0.86, 20.27 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 0.02, residual support = 0.02: QD1 LEU 23 - QG2 VAL 125 16.23 +/- 4.68 100.000% *100.0000% (0.30 0.02 0.02) = 100.000% kept Distance limit 5.44 A violated in 19 structures by 10.79 A, eliminated. Peak unassigned. Peak 560 (0.24, 0.88, 20.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (8.96, 1.14, 19.88 ppm): 5 chemical-shift based assignments, quality = 0.649, support = 3.61, residual support = 4.86: HN LEU 17 - QB ALA 33 9.06 +/- 2.95 29.655% * 73.0200% (0.67 4.31 6.12) = 77.222% kept HN MET 97 - QB ALA 33 9.74 +/- 3.75 23.117% * 22.5960% (0.65 1.38 0.66) = 18.628% kept HN THR 96 - QB ALA 33 9.15 +/- 4.03 27.474% * 4.1596% (0.23 0.72 0.17) = 4.075% kept HN ARG+ 22 - QB ALA 33 13.91 +/- 1.68 7.852% * 0.1397% (0.28 0.02 0.02) = 0.039% HN PHE 21 - QB ALA 33 11.60 +/- 1.14 11.902% * 0.0847% (0.17 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 7 structures by 1.12 A, kept. Peak 562 (8.78, 1.15, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 3.52, residual support = 12.5: HN PHE 34 - QB ALA 33 3.34 +/- 0.22 75.376% * 84.2427% (0.42 3.61 12.89) = 97.320% kept HN THR 95 - QB ALA 33 9.63 +/- 3.35 10.744% * 10.2143% (0.61 0.30 0.02) = 1.682% kept HN SER 69 - QB ALA 33 8.22 +/- 2.36 12.383% * 5.2195% (0.51 0.18 0.02) = 0.991% kept HN VAL 62 - QB ALA 33 14.66 +/- 2.74 1.496% * 0.3234% (0.29 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.20, 1.14, 19.89 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 3.62, residual support = 9.89: O HN ALA 33 - QB ALA 33 2.10 +/- 0.09 91.546% * 99.4664% (0.55 10.0 3.62 9.89) = 99.992% kept HN VAL 105 - QB ALA 33 13.28 +/- 3.93 4.328% * 0.0853% (0.47 1.0 0.02 0.02) = 0.004% HN GLU- 45 - QB ALA 33 11.80 +/- 1.87 1.093% * 0.1114% (0.61 1.0 0.02 0.02) = 0.001% HN VAL 94 - QB ALA 33 10.73 +/- 2.77 1.130% * 0.0804% (0.44 1.0 0.02 0.02) = 0.001% HN LYS+ 117 - QB ALA 33 16.38 +/- 4.30 0.473% * 0.1199% (0.66 1.0 0.02 0.02) = 0.001% HN ASN 119 - QB ALA 33 17.62 +/- 5.07 0.428% * 0.0804% (0.44 1.0 0.02 0.02) = 0.000% HN LYS+ 120 - QB ALA 33 17.66 +/- 5.40 0.549% * 0.0345% (0.19 1.0 0.02 0.02) = 0.000% HN SER 49 - QB ALA 33 13.64 +/- 1.96 0.455% * 0.0218% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.95, 1.14, 19.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 565 (4.49, 1.15, 19.90 ppm): 12 chemical-shift based assignments, quality = 0.282, support = 1.82, residual support = 15.6: HA LYS+ 32 - QB ALA 33 4.13 +/- 0.17 43.329% * 41.6036% (0.25 2.17 19.47) = 80.252% kept HA CYS 123 - QB ALA 33 18.40 +/- 7.18 10.609% * 15.7926% (0.61 0.33 0.02) = 7.459% kept HA VAL 73 - QB ALA 33 10.23 +/- 2.82 7.440% * 15.1447% (0.32 0.60 0.02) = 5.016% kept HA ALA 103 - QB ALA 33 12.32 +/- 3.85 12.594% * 7.9539% (0.27 0.38 0.11) = 4.460% kept HB THR 46 - QB ALA 33 12.36 +/- 3.08 3.750% * 5.7804% (0.30 0.25 0.02) = 0.965% kept HA ASN 89 - QB ALA 33 12.05 +/- 3.11 2.711% * 7.3787% (0.41 0.23 0.02) = 0.890% kept HA ASN 76 - QB ALA 33 14.81 +/- 4.45 10.697% * 1.0202% (0.66 0.02 0.02) = 0.486% kept HA ILE 101 - QB ALA 33 13.29 +/- 3.09 2.200% * 2.7308% (0.15 0.24 0.02) = 0.267% kept HA ILE 100 - QB ALA 33 13.03 +/- 2.52 1.882% * 0.9672% (0.16 0.08 0.02) = 0.081% HA SER 77 - QB ALA 33 16.25 +/- 4.54 1.923% * 0.8540% (0.55 0.02 0.02) = 0.073% HA LYS+ 55 - QB ALA 33 17.16 +/- 3.35 1.566% * 0.4584% (0.30 0.02 0.02) = 0.032% HA PRO 86 - QB ALA 33 15.46 +/- 3.40 1.298% * 0.3156% (0.20 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 566 (4.32, 1.38, 19.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 567 (3.86, 3.85, 61.37 ppm): 1 diagonal assignment: HB3 SER 88 - HB3 SER 88 (0.67) kept Peak 568 (3.53, 3.52, 61.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (2.14, 3.52, 61.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (1.89, 1.15, 19.91 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 1.99, residual support = 3.71: HG2 GLU- 18 - QB ALA 33 8.47 +/- 3.62 25.887% * 86.0853% (0.67 2.14 4.02) = 92.187% kept HB3 PRO 35 - QB ALA 33 5.96 +/- 1.50 35.105% * 2.0115% (0.11 0.32 0.02) = 2.921% kept HB3 GLN 102 - QB ALA 33 13.44 +/- 3.61 10.954% * 5.1860% (0.44 0.20 0.02) = 2.350% kept HB3 CYS 123 - QB ALA 33 19.33 +/- 7.71 14.677% * 3.7532% (0.67 0.09 0.02) = 2.279% kept HB3 GLU- 54 - QB ALA 33 18.69 +/- 3.94 3.208% * 0.5632% (0.47 0.02 0.02) = 0.075% HB3 MET 118 - QB ALA 33 17.58 +/- 5.04 2.294% * 0.6848% (0.57 0.02 0.02) = 0.065% HB3 ARG+ 84 - QB ALA 33 16.36 +/- 3.67 2.814% * 0.4642% (0.39 0.02 0.02) = 0.054% HG3 LYS+ 120 - QB ALA 33 18.41 +/- 6.09 1.795% * 0.4973% (0.42 0.02 0.02) = 0.037% HD3 LYS+ 63 - QB ALA 33 18.65 +/- 3.21 0.945% * 0.3676% (0.31 0.02 0.02) = 0.014% HB3 GLU- 56 - QB ALA 33 18.13 +/- 4.00 1.295% * 0.2044% (0.17 0.02 0.02) = 0.011% HB2 LEU 23 - QB ALA 33 16.33 +/- 1.62 1.027% * 0.1825% (0.15 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 571 (1.68, 1.41, 19.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 572 (1.71, 1.15, 20.01 ppm): 2 chemical-shift based assignments, quality = 0.509, support = 0.02, residual support = 0.02: HB ILE 48 - QB ALA 33 13.05 +/- 2.09 54.893% * 66.6708% (0.60 0.02 0.02) = 70.882% kept HB3 GLU- 50 - QB ALA 33 14.39 +/- 2.40 45.107% * 33.3292% (0.30 0.02 0.02) = 29.118% kept Distance limit 5.50 A violated in 20 structures by 6.09 A, eliminated. Peak unassigned. Peak 573 (1.62, 4.25, 61.41 ppm): 11 chemical-shift based assignments, quality = 0.761, support = 0.0932, residual support = 0.02: HG LEU 23 - HA PRO 59 12.18 +/- 4.07 18.999% * 44.1987% (0.86 0.12 0.02) = 62.797% kept HB2 LEU 67 - HA PRO 59 10.45 +/- 3.69 23.314% * 7.5260% (0.89 0.02 0.02) = 13.122% kept HB3 ARG+ 22 - HA PRO 59 13.81 +/- 4.29 14.527% * 10.3418% (0.22 0.11 0.02) = 11.235% kept HB ILE 100 - HA PRO 59 17.26 +/- 4.58 4.636% * 7.5260% (0.89 0.02 0.02) = 2.609% kept HG12 ILE 101 - HA PRO 59 18.61 +/- 4.59 4.211% * 7.5260% (0.89 0.02 0.02) = 2.370% kept HB3 LEU 17 - HA PRO 59 16.50 +/- 6.69 9.752% * 3.1216% (0.37 0.02 0.02) = 2.277% kept HD3 LYS+ 32 - HA PRO 59 16.16 +/- 5.60 11.800% * 2.3436% (0.28 0.02 0.02) = 2.068% kept HG2 LYS+ 110 - HA PRO 59 22.92 +/- 6.83 3.294% * 4.6055% (0.54 0.02 0.02) = 1.135% kept HG3 LYS+ 110 - HA PRO 59 23.03 +/- 6.86 2.978% * 4.2989% (0.51 0.02 0.02) = 0.957% kept HG3 LYS+ 78 - HA PRO 59 25.33 +/- 5.66 1.700% * 7.0094% (0.83 0.02 0.02) = 0.891% kept HB3 MET 97 - HA PRO 59 17.74 +/- 3.63 4.789% * 1.5027% (0.18 0.02 0.02) = 0.538% kept Distance limit 5.50 A violated in 11 structures by 2.30 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 574 (1.41, 4.32, 61.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (1.32, 1.16, 19.85 ppm): 5 chemical-shift based assignments, quality = 0.183, support = 0.57, residual support = 1.47: T HG LEU 74 - QB ALA 33 11.00 +/- 2.23 18.171% * 60.7476% (0.19 10.00 0.21 0.11) = 51.666% kept HB2 LEU 17 - QB ALA 33 9.41 +/- 2.79 28.573% * 16.9588% (0.07 1.00 1.58 6.12) = 22.679% kept QB ALA 103 - QB ALA 33 10.14 +/- 3.45 25.147% * 18.4119% (0.28 1.00 0.44 0.11) = 21.670% kept QG2 THR 46 - QB ALA 33 10.82 +/- 2.89 23.038% * 3.6425% (0.14 1.00 0.17 0.02) = 3.928% kept HB2 LYS+ 55 - QB ALA 33 17.16 +/- 3.03 5.072% * 0.2392% (0.08 1.00 0.02 0.02) = 0.057% Distance limit 5.16 A violated in 13 structures by 2.01 A, kept. Not enough quality. Peak unassigned. Peak 576 (1.23, 1.23, 19.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 577 (1.15, 1.14, 19.89 ppm): 1 diagonal assignment: QB ALA 33 - QB ALA 33 (0.47) kept Peak 578 (1.03, 1.02, 20.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (0.86, 1.15, 19.88 ppm): 12 chemical-shift based assignments, quality = 0.3, support = 0.292, residual support = 0.181: QG1 VAL 40 - QB ALA 33 7.95 +/- 1.71 18.740% * 31.9465% (0.29 0.41 0.32) = 51.100% kept QG1 VAL 122 - QB ALA 33 15.60 +/- 5.60 7.392% * 17.5210% (0.17 0.37 0.02) = 11.055% kept HG LEU 74 - QB ALA 33 11.00 +/- 2.23 8.869% * 13.4397% (0.23 0.21 0.11) = 10.175% kept QG2 ILE 100 - QB ALA 33 11.06 +/- 2.66 11.234% * 10.4631% (0.50 0.08 0.02) = 10.033% kept QG2 VAL 47 - QB ALA 33 11.21 +/- 3.04 10.153% * 7.6422% (0.25 0.11 0.02) = 6.623% kept QG2 VAL 122 - QB ALA 33 15.39 +/- 5.81 7.303% * 8.8068% (0.42 0.08 0.02) = 5.490% kept QD1 LEU 90 - QB ALA 33 10.44 +/- 3.05 11.196% * 2.7641% (0.50 0.02 0.02) = 2.642% kept HB ILE 101 - QB ALA 33 13.53 +/- 3.27 6.047% * 2.2133% (0.40 0.02 0.02) = 1.142% kept QG1 VAL 80 - QB ALA 33 14.49 +/- 4.35 9.571% * 0.6154% (0.11 0.02 0.02) = 0.503% kept HG3 LYS+ 117 - QB ALA 33 17.26 +/- 4.96 3.104% * 1.7881% (0.33 0.02 0.02) = 0.474% kept QG2 VAL 125 - QB ALA 33 19.15 +/- 6.34 3.209% * 1.4543% (0.26 0.02 0.02) = 0.398% kept HG2 LYS+ 117 - QB ALA 33 17.32 +/- 4.96 3.183% * 1.3454% (0.25 0.02 0.02) = 0.366% kept Distance limit 5.50 A violated in 4 structures by 0.84 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 581 (0.75, 3.52, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (0.74, 1.15, 20.06 ppm): 6 chemical-shift based assignments, quality = 0.282, support = 0.406, residual support = 0.262: QG2 VAL 40 - QB ALA 33 8.86 +/- 2.14 24.450% * 69.6061% (0.28 0.49 0.32) = 79.763% kept HG LEU 74 - QB ALA 33 11.00 +/- 2.23 12.330% * 11.7118% (0.11 0.21 0.11) = 6.768% kept QD1 ILE 68 - QB ALA 33 7.47 +/- 1.71 32.273% * 4.2681% (0.41 0.02 0.02) = 6.456% kept HG3 LYS+ 66 - QB ALA 33 12.04 +/- 3.92 12.909% * 5.7614% (0.56 0.02 0.02) = 3.486% kept HG12 ILE 100 - QB ALA 33 13.16 +/- 2.72 7.890% * 5.5602% (0.14 0.08 0.02) = 2.056% kept HG3 LYS+ 44 - QB ALA 33 12.29 +/- 2.48 10.147% * 3.0924% (0.30 0.02 0.02) = 1.471% kept Distance limit 5.50 A violated in 3 structures by 0.78 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 584 (0.70, 0.70, 19.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 585 (8.34, 4.13, 61.06 ppm): 8 chemical-shift based assignments, quality = 0.297, support = 0.731, residual support = 0.197: HN ALA 103 - HB2 SER 88 7.56 +/- 2.56 25.762% * 27.7405% (0.13 1.24 0.42) = 44.167% kept HN GLU- 109 - HB2 SER 88 12.27 +/- 4.62 11.671% * 33.8313% (0.50 0.39 0.02) = 24.403% kept HN GLY 114 - HB2 SER 88 9.29 +/- 2.09 16.348% * 22.7466% (0.40 0.33 0.02) = 22.983% kept HN LYS+ 108 - HB2 SER 88 11.77 +/- 4.04 13.851% * 5.3594% (0.27 0.12 0.02) = 4.588% kept HN VAL 99 - HB2 SER 88 15.30 +/- 2.82 4.845% * 6.6091% (0.13 0.30 0.02) = 1.979% kept HN GLU- 50 - HB2 SER 88 15.82 +/- 3.95 6.568% * 2.2165% (0.65 0.02 0.02) = 0.900% kept HN ASN 76 - HB2 SER 88 14.09 +/- 3.38 10.723% * 1.1007% (0.32 0.02 0.02) = 0.729% kept HN GLY 71 - HB2 SER 88 13.68 +/- 3.91 10.231% * 0.3960% (0.12 0.02 0.02) = 0.250% kept Distance limit 5.50 A violated in 5 structures by 0.85 A, kept. Peak 586 (8.24, 1.35, 19.51 ppm): 9 chemical-shift based assignments, quality = 0.0424, support = 1.08, residual support = 1.23: HN VAL 105 - QB ALA 103 4.36 +/- 0.83 37.763% * 19.2290% (0.02 1.67 2.00) = 48.075% kept HN ASP- 115 - QB ALA 103 8.06 +/- 2.54 16.541% * 16.1421% (0.05 0.54 0.18) = 17.677% kept HN GLY 58 - QB ALA 103 13.94 +/- 4.51 6.436% * 31.8799% (0.08 0.75 1.61) = 13.584% kept HN MET 118 - QB ALA 103 9.64 +/- 2.69 9.620% * 12.9422% (0.08 0.29 0.17) = 8.243% kept HN THR 106 - QB ALA 103 6.79 +/- 0.97 11.210% * 8.3205% (0.06 0.25 0.02) = 6.175% kept HN VAL 94 - QB ALA 103 8.31 +/- 1.47 9.717% * 8.9435% (0.02 0.70 0.02) = 5.754% kept HN LEU 67 - QB ALA 103 11.34 +/- 1.83 3.116% * 0.9027% (0.08 0.02 0.02) = 0.186% kept HN LYS+ 81 - QB ALA 103 11.89 +/- 2.65 2.965% * 0.9027% (0.08 0.02 0.02) = 0.177% kept HN SER 49 - QB ALA 103 12.38 +/- 2.40 2.632% * 0.7374% (0.07 0.02 0.02) = 0.129% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 587 (4.26, 1.35, 19.48 ppm): 17 chemical-shift based assignments, quality = 0.0652, support = 5.49, residual support = 45.5: HA ASN 89 - QB ALA 103 3.53 +/- 0.41 25.222% * 63.8347% (0.07 6.07 50.84) = 89.277% kept HA2 GLY 114 - QB ALA 103 7.99 +/- 3.03 9.010% * 5.4802% (0.07 0.50 0.02) = 2.738% kept HA GLU- 18 - QB ALA 103 6.17 +/- 2.82 14.959% * 2.5374% (0.01 1.24 2.98) = 2.105% kept HA SER 85 - QB ALA 103 5.90 +/- 1.80 11.565% * 2.0163% (0.05 0.28 0.02) = 1.293% kept HA VAL 73 - QB ALA 103 7.41 +/- 1.73 5.294% * 3.9225% (0.04 0.60 0.02) = 1.151% kept HA THR 106 - QB ALA 103 6.71 +/- 1.72 6.482% * 2.5057% (0.01 1.22 0.02) = 0.901% kept HA GLU- 75 - QB ALA 103 8.62 +/- 2.16 3.714% * 3.8724% (0.07 0.34 0.02) = 0.797% kept HA GLU- 54 - QB ALA 103 14.01 +/- 5.52 6.318% * 1.6368% (0.02 0.56 0.02) = 0.573% kept HA PRO 59 - QB ALA 103 14.53 +/- 4.75 1.543% * 6.3270% (0.05 0.79 0.02) = 0.541% kept HD3 PRO 59 - QB ALA 103 13.82 +/- 4.26 1.446% * 5.5867% (0.05 0.79 0.02) = 0.448% kept HA GLU- 56 - QB ALA 103 15.12 +/- 4.70 0.816% * 1.4601% (0.07 0.13 0.02) = 0.066% HA ALA 91 - QB ALA 103 7.22 +/- 1.19 4.412% * 0.1323% (0.04 0.02 0.02) = 0.032% HA ARG+ 84 - QB ALA 103 7.87 +/- 2.34 3.234% * 0.1697% (0.05 0.02 0.02) = 0.030% HA LYS+ 108 - QB ALA 103 9.94 +/- 2.10 2.648% * 0.1697% (0.05 0.02 0.02) = 0.025% HA PRO 52 - QB ALA 103 13.88 +/- 4.47 1.935% * 0.1418% (0.05 0.02 0.02) = 0.015% HA VAL 65 - QB ALA 103 14.53 +/- 1.82 0.435% * 0.1605% (0.05 0.02 0.02) = 0.004% HA SER 49 - QB ALA 103 12.74 +/- 2.92 0.967% * 0.0463% (0.01 0.02 0.02) = 0.002% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 588 (4.13, 4.13, 60.97 ppm): 1 diagonal assignment: HB2 SER 88 - HB2 SER 88 (0.47) kept Peak 608 (1.38, 4.28, 61.15 ppm): 10 chemical-shift based assignments, quality = 0.0628, support = 0.02, residual support = 0.02: QG2 THR 39 - HA PRO 59 14.18 +/- 3.78 14.776% * 15.3659% (0.08 0.02 0.02) = 23.175% kept HB3 LYS+ 20 - HA PRO 59 14.04 +/- 3.55 10.736% * 14.9616% (0.08 0.02 0.02) = 16.396% kept HB2 LYS+ 20 - HA PRO 59 14.58 +/- 3.84 9.727% * 14.9616% (0.08 0.02 0.02) = 14.855% kept QB ALA 91 - HA PRO 59 16.93 +/- 5.82 11.588% * 9.4031% (0.05 0.02 0.02) = 11.122% kept HG3 ARG+ 22 - HA PRO 59 14.31 +/- 4.64 16.270% * 6.3735% (0.03 0.02 0.02) = 10.585% kept HD3 LYS+ 20 - HA PRO 59 14.77 +/- 3.59 8.715% * 7.5462% (0.04 0.02 0.02) = 6.713% kept HG13 ILE 19 - HA PRO 59 14.77 +/- 4.00 9.478% * 5.8185% (0.03 0.02 0.02) = 5.629% kept HG LEU 74 - HA PRO 59 16.69 +/- 4.43 6.654% * 7.6583% (0.04 0.02 0.02) = 5.201% kept HG2 LYS+ 78 - HA PRO 59 25.70 +/- 5.56 2.342% * 15.1962% (0.08 0.02 0.02) = 3.632% kept HG3 LYS+ 20 - HA PRO 59 14.41 +/- 3.37 9.715% * 2.7151% (0.01 0.02 0.02) = 2.692% kept Distance limit 5.37 A violated in 15 structures by 3.40 A, eliminated. Peak unassigned. Peak 610 (1.40, 4.20, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 614 (1.36, 1.36, 19.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 637 (0.96, 0.96, 19.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (0.83, 4.13, 61.02 ppm): 12 chemical-shift based assignments, quality = 0.455, support = 0.459, residual support = 0.121: QD2 LEU 90 - HB2 SER 88 5.67 +/- 1.38 21.898% * 18.4566% (0.39 0.52 0.15) = 36.493% kept QD2 LEU 17 - HB2 SER 88 7.30 +/- 2.64 16.489% * 11.7254% (0.47 0.28 0.12) = 17.457% kept QG1 VAL 94 - HB2 SER 88 8.55 +/- 1.43 8.359% * 20.7055% (0.60 0.39 0.02) = 15.627% kept HG2 LYS+ 113 - HB2 SER 88 10.48 +/- 2.73 8.395% * 20.0277% (0.62 0.36 0.02) = 15.182% kept HB ILE 101 - HB2 SER 88 11.12 +/- 3.15 5.990% * 17.1104% (0.18 1.06 0.41) = 9.254% kept HG3 LYS+ 113 - HB2 SER 88 10.86 +/- 2.73 6.086% * 5.8069% (0.54 0.12 0.02) = 3.191% kept HG LEU 74 - HB2 SER 88 11.35 +/- 3.22 4.266% * 2.5944% (0.24 0.12 0.02) = 0.999% kept QB ALA 93 - HB2 SER 88 10.64 +/- 1.60 5.643% * 0.9247% (0.13 0.08 0.02) = 0.471% kept QD1 ILE 29 - HB2 SER 88 10.65 +/- 2.93 4.305% * 1.1193% (0.62 0.02 0.02) = 0.435% kept HG3 LYS+ 117 - HB2 SER 88 10.82 +/- 3.61 9.538% * 0.4768% (0.27 0.02 0.02) = 0.411% kept HG2 LYS+ 117 - HB2 SER 88 10.93 +/- 3.61 6.633% * 0.6566% (0.37 0.02 0.02) = 0.393% kept QD2 LEU 67 - HB2 SER 88 12.60 +/- 3.30 2.398% * 0.3956% (0.22 0.02 0.02) = 0.086% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 652 (0.55, 0.94, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 660 (9.67, 4.27, 60.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (8.47, 1.37, 18.81 ppm): 15 chemical-shift based assignments, quality = 0.866, support = 3.17, residual support = 9.92: HN GLY 92 - QB ALA 91 2.85 +/- 0.58 52.822% * 96.0976% (0.87 3.19 10.00) = 99.232% kept HN GLU- 107 - QB ALA 91 8.41 +/- 2.73 11.470% * 2.4877% (0.74 0.10 0.02) = 0.558% kept HN GLU- 18 - QB ALA 91 7.28 +/- 2.66 13.282% * 0.5132% (0.74 0.02 0.02) = 0.133% kept HN LYS+ 113 - QB ALA 91 10.86 +/- 3.45 5.153% * 0.4220% (0.61 0.02 0.02) = 0.043% HN LEU 74 - QB ALA 91 7.53 +/- 2.97 8.054% * 0.1896% (0.27 0.02 0.02) = 0.030% HN LEU 74 - QB ALA 42 12.27 +/- 3.37 3.709% * 0.0121% (0.02 0.02 0.02) = 0.001% HN GLU- 18 - QB ALA 42 11.26 +/- 1.60 1.115% * 0.0327% (0.05 0.02 0.02) = 0.001% HN GLY 92 - QB ALA 37 15.76 +/- 3.42 0.917% * 0.0395% (0.06 0.02 0.02) = 0.001% HN GLU- 18 - QB ALA 37 12.81 +/- 2.49 0.981% * 0.0337% (0.05 0.02 0.02) = 0.001% HN GLY 92 - QB ALA 42 15.42 +/- 3.51 0.716% * 0.0384% (0.06 0.02 0.02) = 0.001% HN GLU- 107 - QB ALA 37 20.07 +/- 4.30 0.351% * 0.0337% (0.05 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 42 17.14 +/- 2.97 0.358% * 0.0269% (0.04 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 42 18.81 +/- 3.34 0.286% * 0.0327% (0.05 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 37 14.40 +/- 2.27 0.599% * 0.0124% (0.02 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 37 20.33 +/- 3.07 0.187% * 0.0277% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (8.29, 1.37, 18.89 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 3.12, residual support = 7.55: O HN ALA 91 - QB ALA 91 2.45 +/- 0.24 83.749% * 93.9709% (0.89 10.0 3.13 7.52) = 99.055% kept HN ASN 89 - QB ALA 91 5.12 +/- 0.82 12.751% * 5.8775% (0.54 1.0 2.04 10.78) = 0.943% kept HN ASP- 28 - QB ALA 91 14.41 +/- 2.86 0.714% * 0.0940% (0.89 1.0 0.02 0.02) = 0.001% HN VAL 99 - QB ALA 91 12.23 +/- 1.69 0.903% * 0.0419% (0.40 1.0 0.02 0.02) = 0.000% HN ASN 76 - QB ALA 91 10.48 +/- 2.33 1.882% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 675 (7.77, 1.43, 18.94 ppm): 5 chemical-shift based assignments, quality = 0.429, support = 3.6, residual support = 13.9: O HN ALA 37 - QB ALA 37 2.57 +/- 0.37 97.855% * 99.7116% (0.43 10.0 3.60 13.95) = 99.999% kept HN THR 46 - QB ALA 37 13.06 +/- 1.55 0.927% * 0.0467% (0.20 1.0 0.02 0.02) = 0.000% HN VAL 125 - QB ALA 37 24.12 +/- 6.72 0.401% * 0.0952% (0.41 1.0 0.02 0.02) = 0.000% HN SER 124 - QB ALA 37 22.07 +/- 6.47 0.347% * 0.1040% (0.45 1.0 0.02 0.02) = 0.000% HN VAL 87 - QB ALA 37 18.28 +/- 3.85 0.470% * 0.0425% (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 676 (4.42, 4.26, 60.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 677 (4.39, 1.43, 18.95 ppm): 11 chemical-shift based assignments, quality = 0.393, support = 1.98, residual support = 13.9: O T HA ALA 37 - QB ALA 37 2.13 +/- 0.01 85.446% * 91.5322% (0.39 10.0 10.00 1.97 13.95) = 98.817% kept HA THR 38 - QB ALA 37 4.12 +/- 0.17 12.063% * 7.7423% (0.29 1.0 1.00 2.33 7.89) = 1.180% kept HA VAL 73 - QB ALA 37 13.99 +/- 2.38 0.517% * 0.1233% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA SER 88 - QB ALA 37 17.03 +/- 4.34 0.377% * 0.1216% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA TRP 51 - QB ALA 37 18.14 +/- 3.08 0.259% * 0.1192% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QB ALA 37 16.03 +/- 2.81 0.301% * 0.0948% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QB ALA 37 18.02 +/- 3.93 0.262% * 0.0815% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 37 20.42 +/- 4.04 0.183% * 0.0963% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QB ALA 37 20.64 +/- 5.01 0.371% * 0.0221% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QB ALA 37 19.54 +/- 1.87 0.123% * 0.0314% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - QB ALA 37 21.82 +/- 2.63 0.097% * 0.0350% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 678 (4.26, 4.25, 60.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 679 (4.24, 1.37, 18.84 ppm): 14 chemical-shift based assignments, quality = 0.884, support = 5.22, residual support = 10.0: HA ASN 89 - QB ALA 91 4.24 +/- 0.73 29.766% * 82.9405% (0.90 1.00 5.59 10.78) = 93.174% kept T HA PRO 59 - QB ALA 91 16.93 +/- 5.82 8.998% * 11.6332% (0.88 10.00 0.08 0.02) = 3.950% kept HA VAL 73 - QB ALA 91 6.55 +/- 3.33 20.257% * 3.3082% (0.43 1.00 0.47 0.02) = 2.529% kept HA GLU- 18 - QB ALA 91 7.75 +/- 2.86 12.939% * 0.2803% (0.85 1.00 0.02 0.02) = 0.137% kept HA LYS+ 108 - QB ALA 91 10.98 +/- 2.98 6.509% * 0.2803% (0.85 1.00 0.02 0.02) = 0.069% HA2 GLY 114 - QB ALA 91 11.57 +/- 3.75 8.441% * 0.1960% (0.59 1.00 0.02 0.02) = 0.062% HA SER 49 - QB ALA 91 16.53 +/- 2.98 1.417% * 0.2898% (0.88 1.00 0.02 0.02) = 0.015% HA GLU- 54 - QB ALA 91 17.84 +/- 5.33 1.247% * 0.3057% (0.93 1.00 0.02 0.02) = 0.014% HA GLU- 75 - QB ALA 91 9.99 +/- 2.62 3.705% * 0.0899% (0.27 1.00 0.02 0.02) = 0.013% HA LYS+ 110 - QB ALA 91 11.53 +/- 2.95 2.082% * 0.1573% (0.48 1.00 0.02 0.02) = 0.012% HA GLU- 56 - QB ALA 91 17.97 +/- 5.41 1.851% * 0.1573% (0.48 1.00 0.02 0.02) = 0.011% HB3 SER 49 - QB ALA 91 16.91 +/- 3.22 1.087% * 0.1449% (0.44 1.00 0.02 0.02) = 0.006% HA ALA 42 - QB ALA 91 15.85 +/- 2.49 0.794% * 0.1700% (0.51 1.00 0.02 0.02) = 0.005% HA LYS+ 44 - QB ALA 91 14.29 +/- 1.53 0.907% * 0.0465% (0.14 1.00 0.02 0.02) = 0.002% Distance limit 4.89 A violated in 0 structures by 0.01 A, kept. Peak 680 (4.08, 4.26, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 689 (1.46, 4.38, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 690 (1.37, 4.34, 60.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 691 (1.42, 1.42, 19.01 ppm): 1 diagonal assignment: QB ALA 37 - QB ALA 37 (0.47) kept Peak 698 (8.60, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 699 (8.00, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 700 (7.74, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 701 (4.23, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 702 (4.03, 1.56, 18.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 705 (1.56, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 707 (1.37, 4.22, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 708 (1.16, 1.56, 18.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 710 (1.07, 1.56, 18.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (0.39, 3.87, 59.82 ppm): 3 chemical-shift based assignments, quality = 0.173, support = 0.02, residual support = 0.02: T QD1 ILE 48 - HB3 SER 88 14.11 +/- 2.64 42.294% * 87.0650% (0.18 10.00 0.02 0.02) = 90.786% kept HG12 ILE 48 - HB3 SER 88 16.07 +/- 3.03 28.962% * 8.7065% (0.18 1.00 0.02 0.02) = 6.217% kept HG13 ILE 48 - HB3 SER 88 16.17 +/- 3.36 28.744% * 4.2285% (0.09 1.00 0.02 0.02) = 2.997% kept Distance limit 5.50 A violated in 20 structures by 7.10 A, eliminated. Peak unassigned. Peak 716 (8.37, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.276, support = 3.04, residual support = 11.1: O HN ALA 103 - QB ALA 103 2.69 +/- 0.39 87.354% * 99.7607% (0.28 10.0 3.04 11.15) = 99.989% kept HN GLY 71 - QB ALA 103 10.19 +/- 2.57 3.825% * 0.1000% (0.28 1.0 0.02 0.02) = 0.004% HN LYS+ 108 - QB ALA 103 9.16 +/- 1.86 3.485% * 0.0867% (0.24 1.0 0.02 0.02) = 0.003% HN GLU- 109 - QB ALA 103 9.69 +/- 2.39 5.336% * 0.0526% (0.15 1.0 0.02 0.02) = 0.003% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 717 (8.23, 3.87, 59.76 ppm): 10 chemical-shift based assignments, quality = 0.0943, support = 2.19, residual support = 6.35: HN VAL 105 - HB3 SER 88 6.18 +/- 2.53 29.111% * 56.4762% (0.10 2.40 8.16) = 77.342% kept HN THR 106 - HB3 SER 88 8.34 +/- 3.15 14.068% * 24.5543% (0.06 1.86 0.26) = 16.251% kept HN VAL 94 - HB3 SER 88 10.87 +/- 1.49 7.311% * 14.8320% (0.11 0.59 0.02) = 5.101% kept HN MET 118 - HB3 SER 88 11.38 +/- 2.79 14.691% * 0.7159% (0.15 0.02 0.02) = 0.495% kept HN LEU 67 - HB3 SER 88 14.98 +/- 2.94 6.631% * 0.6955% (0.15 0.02 0.02) = 0.217% kept HN GLY 58 - HB3 SER 88 17.02 +/- 6.01 5.188% * 0.7484% (0.16 0.02 0.02) = 0.183% kept HN ASP- 115 - HB3 SER 88 10.20 +/- 1.91 12.086% * 0.2156% (0.05 0.02 0.02) = 0.123% kept HN LYS+ 81 - HB3 SER 88 15.97 +/- 2.57 3.628% * 0.6955% (0.15 0.02 0.02) = 0.119% kept HN SER 49 - HB3 SER 88 16.47 +/- 3.38 3.093% * 0.7755% (0.17 0.02 0.02) = 0.113% kept HN GLU- 45 - HB3 SER 88 16.43 +/- 3.45 4.193% * 0.2911% (0.06 0.02 0.02) = 0.057% Distance limit 5.50 A violated in 3 structures by 0.53 A, kept. Peak 718 (8.26, 3.69, 59.69 ppm): 9 chemical-shift based assignments, quality = 0.243, support = 2.89, residual support = 8.23: O HN LYS+ 81 - HA LYS+ 81 2.77 +/- 0.07 92.566% * 99.1196% (0.24 10.0 2.89 8.23) = 99.989% kept HN THR 106 - HA LYS+ 81 13.24 +/- 3.73 1.887% * 0.2134% (0.52 1.0 0.02 0.02) = 0.004% HN ASP- 115 - HA LYS+ 81 14.88 +/- 2.93 0.912% * 0.2191% (0.54 1.0 0.02 0.02) = 0.002% HN ASN 89 - HA LYS+ 81 13.13 +/- 3.08 1.539% * 0.0991% (0.24 1.0 0.02 0.02) = 0.002% HN MET 118 - HA LYS+ 81 15.21 +/- 4.15 1.575% * 0.0909% (0.22 1.0 0.02 0.02) = 0.002% HN LEU 67 - HA LYS+ 81 21.01 +/- 4.61 0.586% * 0.0991% (0.24 1.0 0.02 0.02) = 0.001% HN ASP- 28 - HA LYS+ 81 18.35 +/- 3.89 0.535% * 0.0341% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA LYS+ 81 25.24 +/- 5.69 0.200% * 0.0754% (0.18 1.0 0.02 0.02) = 0.000% HN SER 49 - HA LYS+ 81 23.42 +/- 3.92 0.199% * 0.0492% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (4.53, 1.30, 18.21 ppm): 7 chemical-shift based assignments, quality = 0.15, support = 5.89, residual support = 49.3: HA ASN 89 - QB ALA 103 3.53 +/- 0.41 50.078% * 89.3313% (0.15 6.07 50.84) = 96.893% kept HA LEU 17 - QB ALA 103 6.05 +/- 2.73 30.277% * 2.9028% (0.16 0.18 0.02) = 1.904% kept HA VAL 73 - QB ALA 103 7.41 +/- 1.73 9.745% * 4.2073% (0.07 0.60 0.02) = 0.888% kept HA LYS+ 55 - QB ALA 103 13.91 +/- 5.02 5.035% * 2.6200% (0.07 0.40 0.02) = 0.286% kept HA LYS+ 78 - QB ALA 103 13.17 +/- 2.35 1.324% * 0.5087% (0.26 0.02 0.02) = 0.015% HA THR 79 - QB ALA 103 12.62 +/- 2.35 1.480% * 0.2984% (0.15 0.02 0.02) = 0.010% HB THR 46 - QB ALA 103 12.46 +/- 2.68 2.062% * 0.1314% (0.07 0.02 0.02) = 0.006% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 720 (4.50, 4.38, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 721 (4.25, 4.36, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 722 (3.87, 3.87, 59.81 ppm): 1 diagonal assignment: HB3 SER 88 - HB3 SER 88 (0.15) kept Peak 723 (3.76, 1.30, 18.20 ppm): 6 chemical-shift based assignments, quality = 0.201, support = 3.35, residual support = 16.5: T HD3 PRO 104 - QB ALA 103 2.87 +/- 0.89 49.985% * 75.8418% (0.20 10.00 2.79 9.31) = 82.736% kept HA ASN 89 - QB ALA 103 3.53 +/- 0.41 33.024% * 23.9084% (0.21 1.00 6.07 50.84) = 17.232% kept HB3 SER 27 - QB ALA 103 12.07 +/- 4.00 13.244% * 0.0973% (0.26 1.00 0.02 0.02) = 0.028% HA ILE 48 - QB ALA 103 12.14 +/- 2.55 1.251% * 0.0874% (0.23 1.00 0.02 0.02) = 0.002% HA LEU 43 - QB ALA 103 10.91 +/- 2.12 1.375% * 0.0445% (0.12 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - QB ALA 103 11.64 +/- 2.21 1.122% * 0.0206% (0.05 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 724 (3.70, 3.69, 59.64 ppm): 1 diagonal assignment: HA LYS+ 81 - HA LYS+ 81 (0.18) kept Peak 725 (3.61, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.0967, support = 3.6, residual support = 21.5: T HD2 PRO 104 - QB ALA 103 2.74 +/- 0.87 59.833% * 57.5784% (0.07 10.00 2.58 9.31) = 70.480% kept HA ASN 89 - QB ALA 103 3.53 +/- 0.41 34.591% * 41.6356% (0.16 1.00 6.07 50.84) = 29.464% kept HD2 PRO 112 - QB ALA 103 8.71 +/- 1.71 4.200% * 0.5921% (0.17 1.00 0.08 0.02) = 0.051% HA ILE 48 - QB ALA 103 12.14 +/- 2.55 1.376% * 0.1939% (0.23 1.00 0.02 0.02) = 0.005% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 13 chemical-shift based assignments, quality = 0.159, support = 1.98, residual support = 2.39: HG3 PRO 86 - HB3 SER 88 5.08 +/- 0.92 32.473% * 73.1432% (0.16 2.18 2.56) = 87.706% kept HB3 LYS+ 110 - HB3 SER 88 10.83 +/- 4.66 17.655% * 16.0321% (0.13 0.59 1.39) = 10.452% kept HB3 GLU- 107 - HB3 SER 88 11.36 +/- 4.14 11.126% * 1.9084% (0.11 0.09 0.02) = 0.784% kept HB3 PRO 31 - HB3 SER 88 12.73 +/- 3.72 3.550% * 5.9208% (0.04 0.67 0.02) = 0.776% kept HB3 GLU- 75 - HB3 SER 88 12.99 +/- 2.48 4.257% * 0.5014% (0.12 0.02 0.02) = 0.079% HB2 GLU- 45 - HB3 SER 88 17.53 +/- 4.53 1.504% * 0.7042% (0.17 0.02 0.02) = 0.039% HB3 LYS+ 120 - HB3 SER 88 13.90 +/- 4.17 7.767% * 0.1096% (0.03 0.02 0.02) = 0.031% HB3 PRO 112 - HB3 SER 88 10.36 +/- 2.76 8.605% * 0.0961% (0.02 0.02 0.02) = 0.031% HB2 PRO 112 - HB3 SER 88 10.47 +/- 2.75 6.564% * 0.1244% (0.03 0.02 0.02) = 0.030% HB3 GLU- 45 - HB3 SER 88 17.21 +/- 4.57 1.862% * 0.3185% (0.08 0.02 0.02) = 0.022% HB VAL 62 - HB3 SER 88 19.57 +/- 3.20 0.733% * 0.6721% (0.16 0.02 0.02) = 0.018% HB2 LYS+ 44 - HB3 SER 88 17.00 +/- 3.40 2.513% * 0.1772% (0.04 0.02 0.02) = 0.016% HG3 ARG+ 53 - HB3 SER 88 17.41 +/- 5.29 1.391% * 0.2921% (0.07 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Not enough quality. Peak unassigned. Peak 727 (1.78, 1.29, 59.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 728 (1.67, 3.69, 59.64 ppm): 6 chemical-shift based assignments, quality = 0.208, support = 3.37, residual support = 5.5: HG3 ARG+ 84 - HA LYS+ 81 4.78 +/- 2.99 55.060% * 96.5636% (0.21 3.39 5.54) = 99.346% kept HB3 MET 126 - HA LYS+ 81 21.04 +/-10.81 23.671% * 1.0240% (0.37 0.02 0.02) = 0.453% kept HB3 MET 97 - HA LYS+ 81 15.90 +/- 4.57 13.656% * 0.3341% (0.12 0.02 0.02) = 0.085% HB VAL 99 - HA LYS+ 81 14.28 +/- 3.59 4.643% * 0.9042% (0.33 0.02 0.02) = 0.078% HD3 LYS+ 55 - HA LYS+ 81 25.61 +/- 5.51 1.891% * 0.9042% (0.33 0.02 0.02) = 0.032% HB3 ARG+ 22 - HA LYS+ 81 17.83 +/- 3.50 1.078% * 0.2699% (0.10 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 1 structures by 0.21 A, kept. Peak 731 (1.60, 1.33, 59.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 733 (1.32, 3.69, 59.61 ppm): 5 chemical-shift based assignments, quality = 0.317, support = 0.02, residual support = 0.02: T QB ALA 103 - HA LYS+ 81 11.31 +/- 2.97 35.065% * 85.1711% (0.33 10.00 0.02 0.02) = 92.194% kept HG LEU 74 - HA LYS+ 81 12.83 +/- 2.86 26.146% * 5.7425% (0.22 1.00 0.02 0.02) = 4.635% kept HB2 LEU 17 - HA LYS+ 81 15.26 +/- 4.87 21.615% * 1.9131% (0.07 1.00 0.02 0.02) = 1.277% kept QG2 THR 46 - HA LYS+ 81 19.34 +/- 4.01 8.460% * 4.5210% (0.17 1.00 0.02 0.02) = 1.181% kept HB2 LYS+ 55 - HA LYS+ 81 25.24 +/- 5.36 8.714% * 2.6523% (0.10 1.00 0.02 0.02) = 0.713% kept Distance limit 5.50 A violated in 16 structures by 3.92 A, eliminated. Peak unassigned. Peak 734 (1.31, 1.31, 18.21 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.28) kept Peak 746 (8.91, 0.71, 17.81 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 5.55, residual support = 27.8: HN GLN 102 - QG2 ILE 101 3.69 +/- 0.43 84.812% * 99.4025% (0.41 5.56 27.81) = 99.911% kept HN PHE 21 - QG2 ILE 101 8.06 +/- 1.61 13.642% * 0.5463% (0.08 0.17 0.02) = 0.088% HN ASP- 36 - QG2 ILE 101 16.06 +/- 2.51 1.546% * 0.0512% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 747 (8.83, 0.68, 17.95 ppm): 3 chemical-shift based assignments, quality = 0.198, support = 0.02, residual support = 0.02: HN LYS+ 32 - QG2 ILE 101 11.21 +/- 2.87 49.480% * 33.2733% (0.20 0.02 0.02) = 49.414% kept HN LYS+ 60 - QG2 ILE 101 14.98 +/- 3.01 25.244% * 37.0186% (0.22 0.02 0.02) = 28.048% kept HN ASN 57 - QG2 ILE 101 16.23 +/- 3.54 25.276% * 29.7081% (0.18 0.02 0.02) = 22.538% kept Distance limit 5.40 A violated in 16 structures by 4.56 A, eliminated. Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 3.83, residual support = 12.4: HN ILE 101 - QG2 ILE 100 3.71 +/- 0.48 77.065% * 98.5170% (0.67 3.84 12.40) = 99.850% kept HN VAL 62 - QG2 ILE 100 13.08 +/- 3.62 10.221% * 0.5609% (0.73 0.02 0.02) = 0.075% HN PHE 34 - QG2 ILE 100 11.98 +/- 3.25 9.479% * 0.4344% (0.57 0.02 0.02) = 0.054% HN GLU- 56 - QG2 ILE 100 14.56 +/- 3.24 3.235% * 0.4877% (0.64 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.39, 0.68, 17.95 ppm): 3 chemical-shift based assignments, quality = 0.0924, support = 1.61, residual support = 1.3: HN ALA 103 - QG2 ILE 101 6.31 +/- 0.81 67.929% * 54.2703% (0.09 1.69 1.39) = 79.701% kept HN GLY 71 - QG2 ILE 101 10.95 +/- 2.16 20.596% * 45.4113% (0.10 1.30 0.97) = 20.220% kept HN LYS+ 108 - QG2 ILE 101 13.12 +/- 2.44 11.475% * 0.3184% (0.05 0.02 0.02) = 0.079% Distance limit 5.50 A violated in 3 structures by 0.85 A, kept. Not enough quality. Peak unassigned. Peak 750 (8.09, 4.37, 59.12 ppm): 5 chemical-shift based assignments, quality = 0.0953, support = 4.55, residual support = 19.2: O HN SER 88 - HA SER 88 2.73 +/- 0.18 70.695% * 91.9181% (0.09 10.0 4.61 19.42) = 98.596% kept HN LYS+ 110 - HA SER 88 11.63 +/- 4.82 11.795% * 7.5261% (0.22 1.0 0.70 1.39) = 1.347% kept HN CYS 121 - HA SER 88 12.80 +/- 4.74 15.278% * 0.2163% (0.22 1.0 0.02 0.02) = 0.050% HN VAL 122 - HA SER 88 13.96 +/- 4.65 1.560% * 0.2874% (0.29 1.0 0.02 0.02) = 0.007% HN GLY 26 - HA SER 88 16.11 +/- 4.40 0.673% * 0.0522% (0.05 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 751 (7.97, 0.67, 17.97 ppm): 2 chemical-shift based assignments, quality = 0.12, support = 0.02, residual support = 0.02: HN LYS+ 72 - QG2 ILE 101 9.11 +/- 1.67 65.679% * 48.3894% (0.12 0.02 0.02) = 64.212% kept HN LEU 43 - QG2 ILE 101 12.42 +/- 2.80 34.321% * 51.6106% (0.12 0.02 0.02) = 35.788% kept Distance limit 5.50 A violated in 17 structures by 3.20 A, eliminated. Peak unassigned. Peak 752 (6.96, 4.28, 59.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 753 (4.98, 0.68, 17.96 ppm): 2 chemical-shift based assignments, quality = 0.123, support = 0.02, residual support = 0.02: HA ILE 68 - QG2 ILE 101 9.59 +/- 2.35 71.678% * 73.1495% (0.13 0.02 0.02) = 87.333% kept HA PHE 34 - QG2 ILE 101 13.89 +/- 2.19 28.322% * 26.8505% (0.05 0.02 0.02) = 12.667% kept Distance limit 5.27 A violated in 18 structures by 4.09 A, eliminated. Peak unassigned. Peak 754 (4.95, 0.71, 17.82 ppm): 1 chemical-shift based assignment, quality = 0.0827, support = 1.66, residual support = 3.43: HA HIS+ 98 - QG2 ILE 101 7.71 +/- 1.80 100.000% *100.0000% (0.08 1.66 3.43) = 100.000% kept Distance limit 5.50 A violated in 12 structures by 2.26 A, kept. Not enough quality. Peak unassigned. Peak 756 (4.54, 4.39, 59.28 ppm): 6 chemical-shift based assignments, quality = 0.482, support = 4.1, residual support = 21.5: T HA ASN 89 - HA SER 88 4.78 +/- 0.35 57.344% * 99.4557% (0.48 10.00 4.10 21.54) = 99.908% kept HA LEU 17 - HA SER 88 9.11 +/- 3.01 19.051% * 0.1823% (0.88 1.00 0.02 0.12) = 0.061% HA THR 79 - HA SER 88 16.98 +/- 3.13 4.068% * 0.1803% (0.87 1.00 0.02 0.02) = 0.013% HA LYS+ 72 - HA SER 88 11.55 +/- 3.30 10.953% * 0.0459% (0.22 1.00 0.02 0.02) = 0.009% HA LYS+ 78 - HA SER 88 17.72 +/- 3.61 3.100% * 0.0968% (0.47 1.00 0.02 0.02) = 0.005% HA VAL 73 - HA SER 88 11.28 +/- 2.13 5.484% * 0.0390% (0.19 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 757 (4.47, 0.86, 17.88 ppm): 12 chemical-shift based assignments, quality = 0.631, support = 2.49, residual support = 20.5: O HA ILE 100 - QG2 ILE 100 2.45 +/- 0.28 44.920% * 82.9668% (0.64 10.0 2.52 21.07) = 95.122% kept HA ILE 101 - QG2 ILE 100 4.70 +/- 0.93 12.450% * 6.8684% (0.61 1.0 1.74 12.40) = 2.183% kept HA VAL 99 - QG2 ILE 100 4.62 +/- 0.85 10.812% * 5.2173% (0.31 1.0 2.56 11.68) = 1.440% kept HA VAL 73 - QG2 ILE 100 8.74 +/- 3.10 10.926% * 4.3889% (0.48 1.0 1.41 0.02) = 1.224% kept HA SER 77 - QG2 ILE 100 10.46 +/- 2.95 8.500% * 0.0335% (0.26 1.0 0.02 0.02) = 0.007% HA PRO 86 - QG2 ILE 100 11.09 +/- 2.92 3.028% * 0.0907% (0.70 1.0 0.02 0.02) = 0.007% HA ASN 76 - QG2 ILE 100 9.80 +/- 2.17 2.816% * 0.0658% (0.51 1.0 0.02 0.02) = 0.005% HA LYS+ 32 - QG2 ILE 100 10.58 +/- 3.01 1.438% * 0.0974% (0.75 1.0 0.02 0.02) = 0.004% HA ASN 89 - QG2 ILE 100 9.70 +/- 2.37 1.842% * 0.0693% (0.53 1.0 0.02 0.28) = 0.003% HA ALA 103 - QG2 ILE 100 8.85 +/- 1.32 1.220% * 0.1002% (0.77 1.0 0.02 0.02) = 0.003% HA GLU- 50 - QG2 ILE 100 11.37 +/- 3.31 1.045% * 0.0571% (0.44 1.0 0.02 0.02) = 0.002% HA CYS 123 - QG2 ILE 100 15.95 +/- 4.41 1.004% * 0.0446% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.38, 4.37, 59.27 ppm): 1 diagonal assignment: HA SER 88 - HA SER 88 (0.41) kept Peak 759 (4.24, 0.71, 17.84 ppm): 15 chemical-shift based assignments, quality = 0.296, support = 2.17, residual support = 3.6: T HA VAL 73 - QG2 ILE 101 6.70 +/- 1.41 13.855% * 44.2284% (0.24 10.00 2.83 2.96) = 52.561% kept T HA GLU- 18 - QG2 ILE 101 8.15 +/- 2.91 8.541% * 38.6632% (0.39 10.00 1.04 1.53) = 28.324% kept HA GLU- 75 - QG2 ILE 101 4.02 +/- 1.50 35.096% * 3.3881% (0.19 1.00 1.86 13.23) = 10.199% kept HA ASN 89 - QG2 ILE 101 7.96 +/- 1.91 9.180% * 10.5106% (0.47 1.00 2.37 3.15) = 8.276% kept T HA PRO 59 - QG2 ILE 101 15.62 +/- 3.42 3.086% * 0.9367% (0.50 10.00 0.02 0.02) = 0.248% kept T HA LYS+ 44 - QG2 ILE 101 11.80 +/- 3.09 2.829% * 0.7383% (0.07 10.00 0.11 0.02) = 0.179% kept T HA SER 49 - QG2 ILE 101 14.17 +/- 2.24 1.027% * 0.7772% (0.41 10.00 0.02 0.02) = 0.068% T HA LYS+ 110 - QG2 ILE 101 13.09 +/- 2.65 1.641% * 0.3643% (0.19 10.00 0.02 0.02) = 0.051% HA2 GLY 114 - QG2 ILE 101 10.61 +/- 3.44 5.963% * 0.0705% (0.37 1.00 0.02 0.02) = 0.036% HA GLU- 54 - QG2 ILE 101 16.51 +/- 4.36 2.336% * 0.0842% (0.45 1.00 0.02 0.02) = 0.017% HA ARG+ 84 - QG2 ILE 101 8.03 +/- 2.23 11.521% * 0.0150% (0.08 1.00 0.02 0.02) = 0.015% HA LYS+ 108 - QG2 ILE 101 13.97 +/- 2.46 1.670% * 0.0918% (0.49 1.00 0.02 0.02) = 0.013% HA GLU- 56 - QG2 ILE 101 16.93 +/- 3.94 1.243% * 0.0589% (0.31 1.00 0.02 0.02) = 0.006% HA ALA 42 - QG2 ILE 101 14.17 +/- 3.16 1.069% * 0.0399% (0.21 1.00 0.02 0.02) = 0.004% HB3 SER 49 - QG2 ILE 101 14.86 +/- 2.73 0.944% * 0.0331% (0.18 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 760 (4.15, 0.67, 17.97 ppm): 5 chemical-shift based assignments, quality = 0.172, support = 1.92, residual support = 2.29: HA ASN 89 - QG2 ILE 101 7.96 +/- 1.91 36.602% * 51.1743% (0.19 1.00 2.37 3.15) = 68.209% kept HB2 SER 88 - QG2 ILE 101 10.33 +/- 2.74 20.231% * 23.7859% (0.16 1.00 1.29 0.41) = 17.523% kept HA2 GLY 71 - QG2 ILE 101 11.36 +/- 1.83 13.994% * 14.3218% (0.12 1.00 1.07 0.97) = 7.298% kept T HA LYS+ 44 - QG2 ILE 101 11.80 +/- 3.09 17.971% * 10.5359% (0.08 10.00 0.11 0.02) = 6.895% kept HD2 PRO 59 - QG2 ILE 101 15.34 +/- 3.29 11.202% * 0.1821% (0.08 1.00 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 13 structures by 1.74 A, kept. Not enough quality. Peak unassigned. Peak 761 (4.13, 4.34, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 762 (4.05, 3.84, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 763 (3.99, 3.81, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 764 (3.94, 3.79, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 765 (3.82, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 766 (3.71, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 767 (3.59, 3.81, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 768 (3.53, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 769 (3.46, 0.67, 17.98 ppm): 8 chemical-shift based assignments, quality = 0.158, support = 1.21, residual support = 1.5: T HA1 GLY 71 - QG2 ILE 101 10.69 +/- 1.88 7.205% * 87.5297% (0.19 10.00 0.83 0.97) = 72.445% kept HA ASN 89 - QG2 ILE 101 7.96 +/- 1.91 21.019% * 10.5266% (0.08 1.00 2.37 3.15) = 25.416% kept T HA VAL 62 - QG2 ILE 101 15.13 +/- 3.97 6.692% * 0.9127% (0.08 10.00 0.02 0.02) = 0.702% kept HA VAL 80 - QG2 ILE 101 7.97 +/- 2.41 24.835% * 0.1991% (0.18 1.00 0.02 0.02) = 0.568% kept HD3 PRO 31 - QG2 ILE 101 9.33 +/- 2.67 18.972% * 0.2049% (0.18 1.00 0.02 0.02) = 0.447% kept T HA ILE 48 - QG2 ILE 101 12.85 +/- 3.18 5.635% * 0.5626% (0.05 10.00 0.02 0.02) = 0.364% kept HB THR 79 - QG2 ILE 101 10.00 +/- 1.82 10.124% * 0.0343% (0.03 1.00 0.02 0.02) = 0.040% HB2 SER 69 - QG2 ILE 101 12.13 +/- 2.37 5.517% * 0.0300% (0.03 1.00 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 2 structures by 0.59 A, kept. Not enough quality. Peak unassigned. Peak 770 (2.71, 4.29, 17.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 772 (2.24, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 780 (1.68, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 781 (1.66, 0.86, 17.87 ppm): 6 chemical-shift based assignments, quality = 0.528, support = 0.501, residual support = 4.71: HB VAL 99 - QG2 ILE 100 5.54 +/- 1.00 23.882% * 38.7642% (0.24 0.94 11.68) = 39.430% kept HB3 ARG+ 22 - QG2 ILE 100 6.70 +/- 2.96 28.055% * 29.0636% (0.69 0.24 0.02) = 34.727% kept HB3 MET 97 - QG2 ILE 100 7.25 +/- 2.45 21.130% * 26.0000% (0.75 0.20 0.43) = 23.399% kept HG3 ARG+ 84 - QG2 ILE 100 10.54 +/- 3.64 14.865% * 2.9555% (0.86 0.02 0.02) = 1.871% kept HD3 LYS+ 55 - QG2 ILE 100 14.67 +/- 4.01 9.855% * 0.8291% (0.24 0.02 0.02) = 0.348% kept HB3 MET 126 - QG2 ILE 100 18.69 +/- 6.45 2.214% * 2.3877% (0.69 0.02 0.02) = 0.225% kept Distance limit 4.80 A violated in 0 structures by 0.05 A, kept. Peak 782 (1.63, 0.71, 17.86 ppm): 12 chemical-shift based assignments, quality = 0.552, support = 3.16, residual support = 38.3: O HG12 ILE 101 - QG2 ILE 101 2.54 +/- 0.38 59.044% * 89.2719% (0.55 10.0 3.19 38.80) = 98.288% kept HB ILE 100 - QG2 ILE 101 4.99 +/- 0.76 10.364% * 7.5674% (0.55 1.0 1.70 12.40) = 1.462% kept HB3 MET 97 - QG2 ILE 101 7.89 +/- 1.98 4.083% * 1.6019% (0.24 1.0 0.83 0.02) = 0.122% kept HB3 ARG+ 22 - QG2 ILE 101 8.81 +/- 2.66 4.901% * 1.1984% (0.28 1.0 0.52 0.71) = 0.110% kept HB2 LEU 67 - QG2 ILE 101 11.13 +/- 3.53 2.946% * 0.0893% (0.55 1.0 0.02 0.02) = 0.005% HG LEU 23 - QG2 ILE 101 10.23 +/- 1.83 2.566% * 0.0925% (0.57 1.0 0.02 0.02) = 0.004% HG3 LYS+ 78 - QG2 ILE 101 9.26 +/- 2.38 2.828% * 0.0648% (0.40 1.0 0.02 0.02) = 0.003% HG3 ARG+ 84 - QG2 ILE 101 8.32 +/- 2.13 5.169% * 0.0210% (0.13 1.0 0.02 0.02) = 0.002% HB3 LEU 17 - QG2 ILE 101 9.63 +/- 3.19 5.490% * 0.0187% (0.12 1.0 0.02 0.02) = 0.002% HG2 LYS+ 110 - QG2 ILE 101 13.06 +/- 3.13 0.843% * 0.0322% (0.20 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - QG2 ILE 101 13.06 +/- 3.32 0.888% * 0.0291% (0.18 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 101 13.23 +/- 2.89 0.878% * 0.0128% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 786 (1.40, 0.86, 17.83 ppm): 12 chemical-shift based assignments, quality = 0.457, support = 3.62, residual support = 13.0: T HG LEU 74 - QG2 ILE 100 6.10 +/- 2.01 18.134% * 86.4837% (0.40 10.00 4.16 15.22) = 82.505% kept HD3 LYS+ 20 - QG2 ILE 100 4.98 +/- 1.89 28.429% * 9.6720% (0.80 1.00 1.13 2.63) = 14.465% kept HB2 LYS+ 20 - QG2 ILE 100 5.45 +/- 1.82 18.982% * 2.8740% (0.30 1.00 0.91 2.63) = 2.870% kept QB ALA 42 - QG2 ILE 100 10.75 +/- 3.16 4.062% * 0.1984% (0.93 1.00 0.02 0.02) = 0.042% QG2 THR 38 - QG2 ILE 100 10.64 +/- 3.11 2.695% * 0.1898% (0.89 1.00 0.02 0.02) = 0.027% HD3 LYS+ 113 - QG2 ILE 100 12.37 +/- 4.57 9.335% * 0.0513% (0.24 1.00 0.02 0.02) = 0.025% QB ALA 37 - QG2 ILE 100 13.85 +/- 3.60 1.963% * 0.1898% (0.89 1.00 0.02 0.02) = 0.020% HD3 LYS+ 44 - QG2 ILE 100 12.03 +/- 3.76 2.358% * 0.1082% (0.50 1.00 0.02 0.02) = 0.013% HG2 LYS+ 78 - QG2 ILE 100 12.81 +/- 2.66 7.008% * 0.0278% (0.13 1.00 0.02 0.02) = 0.010% QG2 THR 39 - QG2 ILE 100 11.97 +/- 3.47 3.116% * 0.0513% (0.24 1.00 0.02 0.02) = 0.008% HG3 LYS+ 108 - QG2 ILE 100 16.51 +/- 2.73 1.213% * 0.1082% (0.50 1.00 0.02 0.02) = 0.007% HG3 LYS+ 55 - QG2 ILE 100 14.66 +/- 3.28 2.704% * 0.0458% (0.21 1.00 0.02 0.02) = 0.007% Distance limit 5.35 A violated in 1 structures by 0.16 A, kept. Peak 789 (1.29, 0.72, 17.82 ppm): 6 chemical-shift based assignments, quality = 0.321, support = 5.52, residual support = 27.8: T HG LEU 74 - QG2 ILE 101 4.62 +/- 1.07 28.493% * 85.6531% (0.32 10.00 6.24 28.18) = 82.383% kept HB3 LEU 74 - QG2 ILE 101 3.71 +/- 0.82 45.775% * 10.4651% (0.35 1.00 2.23 28.18) = 16.171% kept QB ALA 103 - QG2 ILE 101 6.16 +/- 0.78 11.446% * 3.6245% (0.18 1.00 1.50 1.39) = 1.400% kept QG2 THR 46 - QG2 ILE 101 11.30 +/- 3.36 9.118% * 0.1110% (0.41 1.00 0.02 0.02) = 0.034% HB2 LYS+ 55 - QG2 ILE 101 16.04 +/- 3.63 2.009% * 0.1171% (0.43 1.00 0.02 0.02) = 0.008% HG2 LYS+ 32 - QG2 ILE 101 12.29 +/- 2.91 3.159% * 0.0293% (0.11 1.00 0.02 0.02) = 0.003% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 792 (1.09, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 795 (0.69, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 796 (0.69, 0.68, 17.94 ppm): 1 diagonal assignment: QG2 ILE 101 - QG2 ILE 101 (0.08) kept Peak 799 (0.47, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 804 (0.00, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 806 (8.30, 4.37, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 809 (4.09, 3.98, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 812 (3.88, 4.38, 59.10 ppm): 11 chemical-shift based assignments, quality = 0.205, support = 2.88, residual support = 18.0: O T HB3 SER 88 - HA SER 88 2.77 +/- 0.24 52.438% * 24.2873% (0.17 10.0 10.00 2.76 19.42) = 64.329% kept T HA ASN 89 - HA SER 88 4.78 +/- 0.35 10.848% * 39.4917% (0.27 1.0 10.00 4.10 21.54) = 21.638% kept T HB2 SER 85 - HA SER 88 6.03 +/- 1.13 7.426% * 29.7729% (0.28 1.0 10.00 1.47 0.28) = 11.168% kept HA VAL 87 - HA SER 88 4.51 +/- 0.21 12.825% * 3.5038% (0.20 1.0 1.00 2.38 33.65) = 2.270% kept HD2 PRO 86 - HA SER 88 7.00 +/- 0.79 3.882% * 1.7842% (0.27 1.0 1.00 0.90 2.56) = 0.350% kept HD3 PRO 86 - HA SER 88 5.47 +/- 0.78 8.217% * 0.5522% (0.06 1.0 1.00 1.30 2.56) = 0.229% kept T HA VAL 125 - HA SER 88 19.85 +/- 5.21 0.290% * 0.4252% (0.30 1.0 10.00 0.02 0.02) = 0.006% T HB3 SER 77 - HA SER 88 16.04 +/- 3.42 1.048% * 0.0946% (0.07 1.0 10.00 0.02 0.02) = 0.005% HD2 PRO 116 - HA SER 88 9.40 +/- 1.56 1.851% * 0.0414% (0.29 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 44 - HA SER 88 16.34 +/- 3.77 0.749% * 0.0301% (0.21 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HA SER 88 16.77 +/- 3.87 0.426% * 0.0166% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.37, 4.38, 59.17 ppm): 11 chemical-shift based assignments, quality = 0.367, support = 1.02, residual support = 0.627: QB ALA 91 - HA SER 88 5.81 +/- 1.00 31.225% * 50.4799% (0.39 1.16 0.79) = 76.098% kept HG13 ILE 19 - HA SER 88 11.97 +/- 4.22 13.655% * 24.7475% (0.30 0.74 0.14) = 16.315% kept HG LEU 74 - HA SER 88 11.34 +/- 2.70 6.940% * 10.6482% (0.23 0.42 0.02) = 3.568% kept HB3 LYS+ 20 - HA SER 88 12.64 +/- 3.87 6.820% * 4.7835% (0.42 0.10 0.02) = 1.575% kept HB2 LYS+ 20 - HA SER 88 12.33 +/- 3.63 6.057% * 3.5993% (0.32 0.10 0.02) = 1.052% kept HG3 LYS+ 20 - HA SER 88 13.06 +/- 4.04 5.675% * 2.0377% (0.18 0.10 0.02) = 0.558% kept HD3 LYS+ 20 - HA SER 88 13.37 +/- 4.10 6.684% * 1.1035% (0.10 0.10 0.02) = 0.356% kept HG2 LYS+ 78 - HA SER 88 17.19 +/- 3.44 3.465% * 0.9210% (0.41 0.02 0.02) = 0.154% kept HB2 LEU 17 - HA SER 88 8.94 +/- 2.88 14.069% * 0.1927% (0.09 0.02 0.12) = 0.131% kept HG3 ARG+ 22 - HA SER 88 15.64 +/- 3.61 3.231% * 0.7070% (0.32 0.02 0.02) = 0.110% kept QG2 THR 39 - HA SER 88 16.49 +/- 4.01 2.179% * 0.7796% (0.35 0.02 0.02) = 0.082% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 824 (0.89, 4.38, 59.13 ppm): 14 chemical-shift based assignments, quality = 0.272, support = 3.67, residual support = 19.6: QG2 VAL 87 - HA SER 88 4.43 +/- 0.91 25.941% * 43.4560% (0.26 4.42 33.65) = 47.674% kept QG2 VAL 105 - HA SER 88 6.16 +/- 3.17 25.676% * 39.8657% (0.32 3.22 8.16) = 43.288% kept QD1 LEU 90 - HA SER 88 5.19 +/- 2.29 25.369% * 7.7464% (0.11 1.92 0.15) = 8.311% kept HG LEU 74 - HA SER 88 11.34 +/- 2.70 2.231% * 3.6197% (0.22 0.42 0.02) = 0.342% kept HG13 ILE 68 - HA SER 88 12.44 +/- 3.08 1.328% * 3.1116% (0.24 0.34 0.02) = 0.175% kept QG1 VAL 80 - HA SER 88 13.19 +/- 2.69 7.951% * 0.3232% (0.42 0.02 0.02) = 0.109% kept QG1 VAL 122 - HA SER 88 12.84 +/- 4.11 1.822% * 0.3175% (0.41 0.02 0.02) = 0.024% QD1 LEU 67 - HA SER 88 13.48 +/- 3.52 2.370% * 0.2095% (0.27 0.02 0.02) = 0.021% QG1 VAL 47 - HA SER 88 14.07 +/- 3.32 1.122% * 0.2352% (0.31 0.02 0.02) = 0.011% QG2 VAL 122 - HA SER 88 12.82 +/- 4.16 1.409% * 0.1834% (0.24 0.02 0.02) = 0.011% QG2 ILE 100 - HA SER 88 11.85 +/- 2.77 2.753% * 0.0901% (0.12 0.02 0.11) = 0.010% QG1 VAL 40 - HA SER 88 15.10 +/- 3.39 0.805% * 0.2705% (0.35 0.02 0.02) = 0.009% QG2 VAL 47 - HA SER 88 15.00 +/- 3.46 0.674% * 0.2905% (0.38 0.02 0.02) = 0.008% QG2 VAL 125 - HA SER 88 17.76 +/- 4.99 0.547% * 0.2809% (0.37 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 827 (9.04, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.772, support = 3.81, residual support = 12.5: HN GLY 30 - QG2 ILE 29 3.31 +/- 0.71 65.844% * 57.4587% (0.83 3.80 12.49) = 73.190% kept HN GLY 30 - HG12 ILE 29 4.69 +/- 0.62 33.003% * 41.9825% (0.60 3.85 12.49) = 26.804% kept HN THR 79 - QG2 ILE 29 16.37 +/- 1.64 0.665% * 0.3245% (0.90 0.02 0.02) = 0.004% HN THR 79 - HG12 ILE 29 18.27 +/- 2.06 0.489% * 0.2343% (0.65 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 828 (7.85, 4.09, 58.60 ppm): 4 chemical-shift based assignments, quality = 0.119, support = 3.92, residual support = 20.3: O HN LYS+ 63 - HA LYS+ 63 2.64 +/- 0.20 97.224% * 99.7633% (0.12 10.0 3.92 20.28) = 99.998% kept HN LYS+ 63 - HA ARG+ 53 14.11 +/- 4.59 2.240% * 0.0754% (0.09 1.0 0.02 0.02) = 0.002% HN THR 38 - HA LYS+ 63 21.42 +/- 3.42 0.319% * 0.0919% (0.11 1.0 0.02 0.02) = 0.000% HN THR 38 - HA ARG+ 53 22.69 +/- 3.83 0.217% * 0.0694% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 829 (6.89, 0.94, 17.30 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.37, residual support = 39.4: QD PHE 21 - QG2 ILE 29 3.33 +/- 1.22 45.176% * 55.6003% (0.83 3.33 39.40) = 58.277% kept QD PHE 21 - HG12 ILE 29 3.92 +/- 1.45 40.845% * 43.9429% (0.63 3.44 39.40) = 41.643% kept HD21 ASN 119 - QG2 ILE 29 14.29 +/- 4.75 11.297% * 0.2587% (0.64 0.02 0.02) = 0.068% HD21 ASN 119 - HG12 ILE 29 16.12 +/- 5.25 2.681% * 0.1981% (0.49 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 849 (4.31, 0.94, 17.30 ppm): 18 chemical-shift based assignments, quality = 0.903, support = 5.26, residual support = 74.5: O T HA ILE 29 - QG2 ILE 29 2.40 +/- 0.41 51.753% * 55.8527% (0.98 10.0 10.00 5.34 74.58) = 68.155% kept O T HA ILE 29 - HG12 ILE 29 3.18 +/- 0.67 32.382% * 41.6361% (0.73 10.0 10.00 5.08 74.58) = 31.790% kept T HB THR 61 - HG12 ILE 29 10.44 +/- 3.09 1.384% * 0.4479% (0.13 1.0 10.00 0.12 0.02) = 0.015% HA ASN 89 - QG2 ILE 29 10.37 +/- 2.63 1.391% * 0.2719% (0.84 1.0 1.00 0.11 0.02) = 0.009% T HA VAL 73 - QG2 ILE 29 11.32 +/- 1.71 0.635% * 0.4851% (0.85 1.0 10.00 0.02 0.02) = 0.007% T HB THR 61 - QG2 ILE 29 8.01 +/- 2.58 2.880% * 0.0987% (0.17 1.0 10.00 0.02 0.02) = 0.007% T HA VAL 73 - HG12 ILE 29 13.28 +/- 2.10 0.510% * 0.3617% (0.64 1.0 10.00 0.02 0.02) = 0.004% HA ASN 89 - HG12 ILE 29 11.91 +/- 3.73 0.889% * 0.2027% (0.62 1.0 1.00 0.11 0.02) = 0.004% T HA VAL 94 - HG12 ILE 29 14.63 +/- 3.40 0.784% * 0.0935% (0.16 1.0 10.00 0.02 0.02) = 0.002% T HA VAL 94 - QG2 ILE 29 12.35 +/- 2.25 0.580% * 0.1255% (0.22 1.0 10.00 0.02 0.02) = 0.002% HA PRO 112 - QG2 ILE 29 12.56 +/- 2.98 0.828% * 0.0533% (0.94 1.0 1.00 0.02 0.02) = 0.001% HA PRO 104 - QG2 ILE 29 11.58 +/- 2.29 0.808% * 0.0451% (0.79 1.0 1.00 0.02 0.02) = 0.001% T HA THR 106 - QG2 ILE 29 14.72 +/- 2.29 0.275% * 0.1255% (0.22 1.0 10.00 0.02 0.02) = 0.001% HA PRO 104 - HG12 ILE 29 13.26 +/- 3.20 0.918% * 0.0336% (0.59 1.0 1.00 0.02 0.02) = 0.001% HA LEU 90 - HG12 ILE 29 14.30 +/- 4.65 1.935% * 0.0143% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA PRO 112 - HG12 ILE 29 14.38 +/- 3.85 0.694% * 0.0397% (0.70 1.0 1.00 0.02 0.02) = 0.001% HA LEU 90 - QG2 ILE 29 12.13 +/- 3.33 1.156% * 0.0192% (0.34 1.0 1.00 0.02 0.02) = 0.001% T HA THR 106 - HG12 ILE 29 17.06 +/- 2.90 0.198% * 0.0935% (0.16 1.0 10.00 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.10, 1.48, 17.39 ppm): 9 chemical-shift based assignments, quality = 0.753, support = 2.22, residual support = 12.9: O T HA ALA 70 - QB ALA 70 2.13 +/- 0.02 83.194% * 95.9699% (0.75 10.0 10.00 2.23 12.89) = 99.816% kept HA LYS+ 44 - QB ALA 70 11.15 +/- 2.86 4.081% * 3.3850% (0.56 1.0 1.00 0.96 0.44) = 0.173% kept HA ASN 89 - QB ALA 70 11.14 +/- 3.62 2.795% * 0.1064% (0.84 1.0 1.00 0.02 0.02) = 0.004% T HA LYS+ 63 - QB ALA 70 14.83 +/- 3.00 1.060% * 0.2118% (0.17 1.0 10.00 0.02 0.02) = 0.003% HA VAL 105 - QB ALA 70 12.46 +/- 4.31 1.405% * 0.1061% (0.83 1.0 1.00 0.02 0.02) = 0.002% HB THR 106 - QB ALA 70 14.47 +/- 4.81 2.039% * 0.0649% (0.51 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 59 - QB ALA 70 14.55 +/- 4.59 4.546% * 0.0145% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - QB ALA 70 13.84 +/- 3.19 0.664% * 0.0894% (0.70 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - QB ALA 70 18.41 +/- 4.11 0.216% * 0.0521% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 865 (2.39, 0.94, 17.31 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 3.96, residual support = 28.9: HB3 ASP- 28 - QG2 ILE 29 5.24 +/- 0.74 32.107% * 44.7651% (0.98 3.59 30.89) = 48.672% kept HB3 ASP- 28 - HG12 ILE 29 5.57 +/- 1.14 30.363% * 43.5702% (0.71 4.82 30.89) = 44.800% kept HA1 GLY 58 - QG2 ILE 29 7.43 +/- 2.45 20.961% * 4.9452% (0.68 0.57 1.04) = 3.510% kept HA1 GLY 58 - HG12 ILE 29 9.32 +/- 3.30 14.056% * 6.3009% (0.49 1.00 1.04) = 2.999% kept HB2 LYS+ 78 - QG2 ILE 29 16.09 +/- 2.02 1.554% * 0.2426% (0.95 0.02 0.02) = 0.013% HB2 LYS+ 78 - HG12 ILE 29 17.98 +/- 2.50 0.960% * 0.1761% (0.69 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 885 (2.10, 2.14, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (2.09, 2.09, 17.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (1.92, 0.95, 17.32 ppm): 28 chemical-shift based assignments, quality = 0.84, support = 5.2, residual support = 74.1: O T HB ILE 29 - QG2 ILE 29 2.11 +/- 0.02 43.522% * 55.8269% (0.92 10.0 10.00 5.08 74.58) = 70.975% kept O T HB ILE 29 - HG12 ILE 29 2.58 +/- 0.27 25.246% * 38.4653% (0.64 10.0 10.00 5.60 74.58) = 28.366% kept HB2 LEU 23 - HG12 ILE 29 5.91 +/- 1.65 6.340% * 1.6620% (0.69 1.0 1.00 0.80 10.67) = 0.308% kept HB2 LEU 23 - QG2 ILE 29 6.10 +/- 1.33 3.021% * 2.6248% (1.00 1.0 1.00 0.87 10.67) = 0.232% kept HG3 PRO 31 - QG2 ILE 29 5.55 +/- 1.49 5.102% * 0.7141% (0.20 1.0 1.00 1.19 0.29) = 0.106% kept HB3 GLN 102 - QG2 ILE 29 9.21 +/- 2.54 1.485% * 0.0415% (0.69 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QG2 ILE 29 11.77 +/- 3.29 1.064% * 0.0525% (0.87 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 55 - QG2 ILE 29 8.71 +/- 2.82 3.518% * 0.0135% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - HG12 ILE 29 10.13 +/- 3.56 1.288% * 0.0286% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 54 - QG2 ILE 29 10.12 +/- 2.91 0.836% * 0.0391% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - QG2 ILE 29 10.75 +/- 2.61 0.526% * 0.0599% (0.99 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QG2 ILE 29 11.03 +/- 2.57 0.693% * 0.0415% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 118 - QG2 ILE 29 13.26 +/- 3.89 0.948% * 0.0294% (0.49 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HG12 ILE 29 7.31 +/- 1.59 2.077% * 0.0082% (0.14 1.0 1.00 0.02 0.29) = 0.001% HB3 GLU- 56 - HG12 ILE 29 13.16 +/- 3.35 0.414% * 0.0413% (0.68 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG12 ILE 29 14.58 +/- 3.92 0.419% * 0.0361% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG12 ILE 29 12.41 +/- 3.34 0.410% * 0.0270% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QG2 ILE 29 12.73 +/- 2.15 0.466% * 0.0227% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG12 ILE 29 12.32 +/- 2.78 0.340% * 0.0286% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 29 12.94 +/- 2.37 0.260% * 0.0367% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG12 ILE 29 10.77 +/- 3.29 1.011% * 0.0093% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 ILE 29 15.03 +/- 1.48 0.131% * 0.0599% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG12 ILE 29 15.00 +/- 3.88 0.228% * 0.0203% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG12 ILE 29 14.80 +/- 2.81 0.164% * 0.0253% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HG12 ILE 29 14.35 +/- 2.08 0.183% * 0.0156% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QG2 ILE 29 18.11 +/- 5.03 0.162% * 0.0168% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HG12 ILE 29 18.98 +/- 1.55 0.065% * 0.0413% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG12 ILE 29 21.25 +/- 5.45 0.081% * 0.0116% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.79, 4.09, 58.63 ppm): 26 chemical-shift based assignments, quality = 0.267, support = 2.25, residual support = 18.7: O T HB3 LYS+ 63 - HA LYS+ 63 2.88 +/- 0.20 40.748% * 69.0110% (0.32 10.0 10.00 2.00 20.28) = 78.306% kept O HB3 ARG+ 53 - HA ARG+ 53 2.91 +/- 0.18 39.477% * 19.1611% (0.09 10.0 1.00 3.25 13.24) = 21.064% kept T HB3 LYS+ 63 - HA ARG+ 53 14.57 +/- 5.30 2.540% * 8.0132% (0.19 1.0 10.00 0.38 0.02) = 0.567% kept T HB3 LYS+ 117 - HA ARG+ 53 16.88 +/- 6.25 2.089% * 0.4125% (0.19 1.0 10.00 0.02 0.02) = 0.024% T HB2 LYS+ 117 - HA ARG+ 53 16.97 +/- 5.77 0.863% * 0.4236% (0.19 1.0 10.00 0.02 0.02) = 0.010% T HB3 LYS+ 117 - HA LYS+ 63 22.99 +/- 5.43 0.294% * 0.6795% (0.31 1.0 10.00 0.02 0.02) = 0.006% T HB2 LYS+ 117 - HA LYS+ 63 22.73 +/- 5.09 0.240% * 0.6978% (0.32 1.0 10.00 0.02 0.02) = 0.005% HB3 LYS+ 113 - HA ARG+ 53 16.75 +/- 6.71 3.403% * 0.0424% (0.19 1.0 1.00 0.02 0.02) = 0.004% T HB3 PRO 116 - HA ARG+ 53 16.71 +/- 4.77 0.367% * 0.3707% (0.17 1.0 10.00 0.02 0.02) = 0.004% T HB3 PRO 116 - HA LYS+ 63 22.50 +/- 3.62 0.136% * 0.6107% (0.28 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 44 - HA LYS+ 63 13.05 +/- 3.56 1.307% * 0.0631% (0.29 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 31 - HA LYS+ 63 14.29 +/- 3.70 0.889% * 0.0631% (0.29 1.0 1.00 0.02 0.02) = 0.002% HB3 ARG+ 53 - HA LYS+ 63 14.50 +/- 4.80 1.444% * 0.0316% (0.14 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA ARG+ 53 16.79 +/- 6.11 2.778% * 0.0085% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HA ARG+ 53 15.87 +/- 3.65 0.572% * 0.0383% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 108 - HA LYS+ 63 27.04 +/- 7.37 0.156% * 0.0690% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA ARG+ 53 21.79 +/- 7.54 0.562% * 0.0192% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA ARG+ 53 23.32 +/- 7.53 0.243% * 0.0419% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA LYS+ 63 22.23 +/- 4.77 0.144% * 0.0698% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HA ARG+ 53 17.34 +/- 2.78 0.249% * 0.0383% (0.18 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 63 23.06 +/- 5.66 0.491% * 0.0139% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HA LYS+ 63 19.47 +/- 3.38 0.192% * 0.0316% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HA ARG+ 53 18.54 +/- 4.75 0.303% * 0.0192% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 63 20.00 +/- 3.87 0.189% * 0.0240% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 63 26.27 +/- 6.77 0.144% * 0.0316% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA ARG+ 53 22.39 +/- 5.43 0.179% * 0.0146% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.74, 0.95, 17.40 ppm): 8 chemical-shift based assignments, quality = 0.609, support = 1.94, residual support = 3.94: HB ILE 48 - QG2 ILE 29 4.89 +/- 2.46 35.843% * 39.8662% (0.60 2.31 4.22) = 55.211% kept HB3 GLU- 50 - QG2 ILE 29 5.57 +/- 2.66 27.853% * 19.7047% (0.92 0.74 3.30) = 21.207% kept HB ILE 48 - HG12 ILE 29 6.94 +/- 2.67 16.793% * 22.3097% (0.29 2.63 4.22) = 14.476% kept HB3 GLU- 50 - HG12 ILE 29 7.58 +/- 3.06 13.344% * 17.5990% (0.45 1.35 3.30) = 9.074% kept HB VAL 94 - QG2 ILE 29 11.42 +/- 2.47 2.081% * 0.2004% (0.35 0.02 0.02) = 0.016% HB VAL 94 - HG12 ILE 29 13.36 +/- 3.57 2.398% * 0.0985% (0.17 0.02 0.02) = 0.009% HB2 ARG+ 84 - QG2 ILE 29 14.19 +/- 3.17 0.944% * 0.1485% (0.26 0.02 0.02) = 0.005% HB2 ARG+ 84 - HG12 ILE 29 15.68 +/- 4.63 0.743% * 0.0730% (0.13 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 910 (1.58, 0.95, 17.36 ppm): 22 chemical-shift based assignments, quality = 0.399, support = 3.42, residual support = 37.7: T HG LEU 17 - QG2 ILE 29 7.81 +/- 3.83 9.194% * 38.6836% (0.74 1.0 10.00 1.59 4.02) = 33.856% kept O HG13 ILE 29 - HG12 ILE 29 1.75 +/- 0.00 43.866% * 7.0799% (0.11 10.0 1.00 5.57 74.58) = 29.563% kept O HG13 ILE 29 - QG2 ILE 29 2.61 +/- 0.34 15.253% * 12.5756% (0.19 10.0 1.00 4.97 74.58) = 18.258% kept T HG LEU 17 - HG12 ILE 29 9.54 +/- 4.94 5.953% * 27.3405% (0.42 1.0 10.00 2.04 4.02) = 15.492% kept T HD3 LYS+ 60 - QG2 ILE 29 8.93 +/- 2.61 2.714% * 6.8949% (0.67 1.0 10.00 0.32 0.02) = 1.781% kept T HD3 LYS+ 60 - HG12 ILE 29 11.12 +/- 3.25 1.031% * 5.3153% (0.38 1.0 10.00 0.43 0.02) = 0.522% kept HB3 LEU 17 - HG12 ILE 29 10.55 +/- 4.50 10.262% * 0.2039% (0.15 1.0 1.00 0.41 4.02) = 0.199% kept HB3 LEU 17 - QG2 ILE 29 8.46 +/- 3.53 4.398% * 0.4650% (0.27 1.0 1.00 0.53 4.02) = 0.195% kept HG3 LYS+ 60 - QG2 ILE 29 9.38 +/- 2.76 1.056% * 1.1481% (0.81 1.0 1.00 0.43 0.02) = 0.115% kept HG3 LYS+ 60 - HG12 ILE 29 11.59 +/- 3.50 1.892% * 0.0299% (0.46 1.0 1.00 0.02 0.02) = 0.005% HB ILE 19 - QG2 ILE 29 7.03 +/- 1.31 1.065% * 0.0509% (0.78 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 32 - QG2 ILE 29 8.52 +/- 1.53 0.511% * 0.0551% (0.84 1.0 1.00 0.02 0.02) = 0.003% HB ILE 19 - HG12 ILE 29 8.80 +/- 1.98 0.603% * 0.0286% (0.44 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 32 - QG2 ILE 29 8.57 +/- 1.89 0.651% * 0.0238% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - QG2 ILE 29 12.43 +/- 3.47 0.386% * 0.0177% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - HG12 ILE 29 11.43 +/- 1.56 0.184% * 0.0310% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - HG12 ILE 29 14.86 +/- 4.84 0.265% * 0.0099% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG12 ILE 29 11.72 +/- 1.77 0.191% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 ILE 29 14.97 +/- 3.29 0.200% * 0.0111% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 29 14.79 +/- 3.27 0.160% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG12 ILE 29 17.25 +/- 3.86 0.083% * 0.0063% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG12 ILE 29 17.03 +/- 3.95 0.083% * 0.0055% (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 911 (1.50, 4.07, 58.65 ppm): 6 chemical-shift based assignments, quality = 0.216, support = 0.02, residual support = 0.02: T QB ALA 70 - HA LYS+ 63 14.83 +/- 3.00 27.232% * 54.9706% (0.18 10.00 0.02 0.02) = 71.830% kept HG LEU 43 - HA LYS+ 63 15.49 +/- 2.99 23.515% * 7.4368% (0.24 1.00 0.02 0.02) = 8.391% kept HB2 LYS+ 72 - HA LYS+ 63 19.25 +/- 3.14 12.045% * 11.8329% (0.38 1.00 0.02 0.02) = 6.839% kept HG3 LYS+ 72 - HA LYS+ 63 19.43 +/- 3.08 11.237% * 10.9962% (0.35 1.00 0.02 0.02) = 5.929% kept HD3 LYS+ 108 - HA LYS+ 63 28.49 +/- 7.39 8.288% * 12.2339% (0.39 1.00 0.02 0.02) = 4.865% kept HG LEU 74 - HA LYS+ 63 18.26 +/- 3.72 17.682% * 2.5296% (0.08 1.00 0.02 0.02) = 2.146% kept Distance limit 5.50 A violated in 19 structures by 6.40 A, eliminated. Peak unassigned. Peak 913 (1.48, 1.48, 17.38 ppm): 1 diagonal assignment: QB ALA 70 - QB ALA 70 (0.80) kept Peak 920 (1.15, 1.15, 17.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 923 (0.95, 0.94, 17.31 ppm): 2 diagonal assignments: QG2 ILE 29 - QG2 ILE 29 (0.98) kept HG12 ILE 29 - HG12 ILE 29 (0.67) kept Peak 926 (9.08, 4.13, 58.46 ppm): 2 chemical-shift based assignments, quality = 0.19, support = 4.83, residual support = 27.1: O HN GLU- 54 - HA ARG+ 53 3.60 +/- 0.07 94.690% * 99.8851% (0.19 10.0 4.83 27.05) = 99.994% kept HN LYS+ 66 - HA ARG+ 53 16.44 +/- 4.75 5.310% * 0.1149% (0.22 1.0 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 927 (8.97, 0.02, 16.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 928 (8.61, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 929 (8.44, 4.13, 58.51 ppm): 7 chemical-shift based assignments, quality = 0.297, support = 3.61, residual support = 13.2: O HN ARG+ 53 - HA ARG+ 53 2.81 +/- 0.07 82.825% * 99.5508% (0.30 10.0 3.61 13.24) = 99.983% kept HN LYS+ 113 - HA ARG+ 53 15.96 +/- 6.09 8.620% * 0.0685% (0.20 1.0 0.02 0.02) = 0.007% HN CYS 123 - HA ARG+ 53 22.82 +/- 9.20 3.542% * 0.0946% (0.28 1.0 0.02 0.02) = 0.004% HN GLU- 75 - HA ARG+ 53 21.28 +/- 5.43 2.446% * 0.0946% (0.28 1.0 0.02 0.02) = 0.003% HN LEU 74 - HA ARG+ 53 20.82 +/- 4.89 1.774% * 0.1168% (0.35 1.0 0.02 0.02) = 0.003% HN GLU- 107 - HA ARG+ 53 22.29 +/- 5.51 0.394% * 0.0489% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA ARG+ 53 22.42 +/- 5.87 0.400% * 0.0258% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 930 (7.34, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 931 (4.87, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 932 (4.29, 4.13, 58.46 ppm): 14 chemical-shift based assignments, quality = 0.184, support = 1.29, residual support = 5.74: HA PRO 52 - HA ARG+ 53 4.50 +/- 0.13 52.210% * 85.1973% (0.19 1.31 5.79) = 99.073% kept HD3 PRO 59 - HA ARG+ 53 11.44 +/- 2.85 11.231% * 1.3041% (0.19 0.02 0.02) = 0.326% kept HA GLU- 75 - HA ARG+ 53 21.92 +/- 6.08 10.847% * 0.5543% (0.08 0.02 0.02) = 0.134% kept HA ASN 89 - HA ARG+ 53 18.58 +/- 5.29 2.034% * 1.5685% (0.22 0.02 0.02) = 0.071% HA LEU 90 - HA ARG+ 53 20.56 +/- 6.45 1.599% * 1.6989% (0.24 0.02 0.02) = 0.060% HA VAL 65 - HA ARG+ 53 17.02 +/- 4.59 2.121% * 1.1618% (0.17 0.02 0.02) = 0.055% HA GLU- 56 - HA ARG+ 53 9.16 +/- 1.55 8.614% * 0.2771% (0.04 0.02 0.02) = 0.053% HA ILE 29 - HA ARG+ 53 13.60 +/- 2.81 5.151% * 0.4478% (0.06 0.02 0.02) = 0.051% HA VAL 73 - HA ARG+ 53 21.53 +/- 4.67 1.177% * 1.2874% (0.18 0.02 0.02) = 0.034% HA THR 106 - HA ARG+ 53 22.14 +/- 5.20 0.830% * 1.7919% (0.25 0.02 0.02) = 0.033% HA SER 85 - HA ARG+ 53 19.79 +/- 5.35 1.097% * 1.3041% (0.19 0.02 0.02) = 0.032% HA ALA 91 - HA ARG+ 53 22.26 +/- 6.11 0.994% * 1.3725% (0.20 0.02 0.02) = 0.030% HA PRO 104 - HA ARG+ 53 20.34 +/- 4.90 1.180% * 0.9449% (0.13 0.02 0.02) = 0.025% HA ARG+ 84 - HA ARG+ 53 22.12 +/- 5.68 0.916% * 1.0893% (0.15 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 933 (4.12, 4.12, 58.42 ppm): 1 diagonal assignment: HA ARG+ 53 - HA ARG+ 53 (0.21) kept Peak 934 (3.74, 3.73, 58.36 ppm): 1 diagonal assignment: HA LEU 43 - HA LEU 43 (0.91) kept Peak 935 (2.25, 0.02, 16.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 938 (1.90, 4.13, 58.43 ppm): 11 chemical-shift based assignments, quality = 0.17, support = 1.8, residual support = 26.6: HB3 GLU- 54 - HA ARG+ 53 5.19 +/- 0.51 35.368% * 92.2272% (0.17 1.83 27.05) = 98.312% kept HB3 CYS 123 - HA ARG+ 53 23.42 +/- 9.52 13.433% * 1.3167% (0.22 0.02 0.02) = 0.533% kept HD3 LYS+ 63 - HA ARG+ 53 14.45 +/- 7.12 19.189% * 0.6943% (0.12 0.02 0.02) = 0.402% kept HB3 MET 118 - HA ARG+ 53 17.17 +/- 6.35 10.225% * 1.1835% (0.20 0.02 0.02) = 0.365% kept HG3 LYS+ 120 - HA ARG+ 53 20.42 +/- 8.45 6.169% * 0.6943% (0.12 0.02 0.02) = 0.129% kept HB3 GLU- 56 - HA ARG+ 53 9.33 +/- 1.36 6.659% * 0.4073% (0.07 0.02 0.02) = 0.082% HB3 GLN 102 - HA ARG+ 53 17.55 +/- 5.29 2.315% * 0.9582% (0.16 0.02 0.02) = 0.067% HB2 LEU 23 - HA ARG+ 53 11.55 +/- 2.42 4.352% * 0.3669% (0.06 0.02 0.02) = 0.048% HG2 GLU- 18 - HA ARG+ 53 18.88 +/- 4.56 1.242% * 1.2483% (0.21 0.02 0.02) = 0.047% HB3 ARG+ 84 - HA ARG+ 53 22.06 +/- 5.59 0.690% * 0.6423% (0.11 0.02 0.02) = 0.013% HB3 PRO 35 - HA ARG+ 53 25.74 +/- 3.85 0.356% * 0.2611% (0.04 0.02 0.02) = 0.003% Distance limit 5.04 A violated in 0 structures by 0.02 A, kept. Peak 940 (1.65, 0.02, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 941 (1.16, 3.74, 58.38 ppm): 6 chemical-shift based assignments, quality = 0.331, support = 3.09, residual support = 26.7: T HB ILE 68 - HA LEU 43 4.81 +/- 3.09 51.892% * 62.0961% (0.24 10.00 3.24 30.27) = 87.088% kept HG LEU 74 - HA LEU 43 10.36 +/- 3.44 15.694% * 27.0023% (0.96 1.00 2.20 2.48) = 11.453% kept HB2 LEU 74 - HA LEU 43 11.84 +/- 3.12 4.668% * 10.2410% (0.78 1.00 1.03 2.48) = 1.292% kept HG3 PRO 59 - HA LEU 43 12.97 +/- 3.97 13.236% * 0.2468% (0.96 1.00 0.02 0.02) = 0.088% HB3 LYS+ 66 - HA LEU 43 9.55 +/- 2.33 10.591% * 0.1903% (0.74 1.00 0.02 0.02) = 0.054% QG2 THR 106 - HA LEU 43 17.12 +/- 3.21 3.919% * 0.2233% (0.87 1.00 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 1 structures by 0.37 A, kept. Peak 942 (1.09, 0.02, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 945 (0.69, 0.02, 16.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 946 (0.18, 0.03, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (0.02, 0.02, 16.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 948 (-0.11, 3.73, 58.40 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 3.36, residual support = 50.1: T QD1 LEU 43 - HA LEU 43 3.59 +/- 0.45 100.000% *100.0000% (0.94 10.00 3.36 50.11) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 949 (-0.25, 0.03, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (8.25, 0.72, 16.73 ppm): 9 chemical-shift based assignments, quality = 0.384, support = 6.25, residual support = 48.6: HN SER 49 - QG2 ILE 48 3.25 +/- 0.90 56.736% * 67.7533% (0.36 7.05 54.28) = 85.896% kept HN LEU 67 - QG2 ILE 48 6.48 +/- 2.19 24.787% * 21.7377% (0.53 1.53 16.13) = 12.040% kept HN GLY 58 - QG2 ILE 48 7.73 +/- 1.97 9.785% * 9.2470% (0.46 0.75 0.02) = 2.022% kept HN ASP- 115 - QG2 ILE 48 13.07 +/- 3.88 3.589% * 0.2946% (0.55 0.02 0.02) = 0.024% HN THR 106 - QG2 ILE 48 17.37 +/- 2.92 1.162% * 0.3135% (0.59 0.02 0.02) = 0.008% HN MET 118 - QG2 ILE 48 15.15 +/- 3.14 0.858% * 0.2719% (0.51 0.02 0.02) = 0.005% HN LYS+ 81 - QG2 ILE 48 19.20 +/- 2.98 0.412% * 0.2836% (0.53 0.02 0.02) = 0.003% HN VAL 94 - QG2 ILE 48 15.48 +/- 2.76 1.426% * 0.0460% (0.09 0.02 0.02) = 0.001% HN ASN 89 - QG2 ILE 48 14.00 +/- 3.24 1.245% * 0.0524% (0.10 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 951 (7.31, 0.71, 16.70 ppm): 7 chemical-shift based assignments, quality = 0.507, support = 6.72, residual support = 131.7: HN ILE 48 - QG2 ILE 48 2.75 +/- 0.73 60.671% * 54.0229% (0.49 7.05 152.94) = 83.006% kept HN VAL 47 - QG2 ILE 48 4.48 +/- 0.83 14.723% * 45.4428% (0.57 5.09 28.02) = 16.944% kept QD PHE 34 - QG2 ILE 48 9.75 +/- 1.97 4.200% * 0.1620% (0.52 0.02 0.02) = 0.017% HZ2 TRP 51 - QG2 ILE 48 8.85 +/- 2.40 8.445% * 0.0620% (0.20 0.02 2.17) = 0.013% QE PHE 34 - QG2 ILE 48 8.71 +/- 2.00 6.536% * 0.0620% (0.20 0.02 0.02) = 0.010% HZ PHE 34 - QG2 ILE 48 9.37 +/- 2.32 4.926% * 0.0620% (0.20 0.02 0.02) = 0.008% HN ARG+ 84 - QG2 ILE 48 16.98 +/- 3.50 0.499% * 0.1863% (0.60 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (4.37, 0.72, 16.75 ppm): 13 chemical-shift based assignments, quality = 0.438, support = 0.841, residual support = 2.14: HA2 GLY 26 - QG2 ILE 48 7.24 +/- 3.68 14.371% * 30.9300% (0.56 1.00 0.68 1.80) = 39.313% kept HA1 GLY 26 - QG2 ILE 48 7.85 +/- 3.90 9.543% * 42.9526% (0.40 1.00 1.34 1.80) = 36.254% kept HB THR 61 - QG2 ILE 48 4.56 +/- 1.74 24.271% * 5.6160% (0.11 1.00 0.61 6.31) = 12.055% kept HA LYS+ 60 - QG2 ILE 48 5.73 +/- 1.87 16.877% * 6.2257% (0.52 1.00 0.15 0.02) = 9.293% kept T HA VAL 73 - QG2 ILE 48 13.44 +/- 2.08 1.467% * 9.3631% (0.58 10.00 0.02 0.02) = 1.215% kept HA ASN 57 - QG2 ILE 48 9.28 +/- 2.55 10.031% * 0.7497% (0.46 1.00 0.02 0.02) = 0.665% kept HA TRP 51 - QG2 ILE 48 7.56 +/- 1.57 11.090% * 0.5301% (0.33 1.00 0.02 2.17) = 0.520% kept HA ASN 89 - QG2 ILE 48 13.55 +/- 2.83 2.934% * 0.7294% (0.45 1.00 0.02 0.02) = 0.189% kept HA THR 38 - QG2 ILE 48 12.74 +/- 2.11 2.249% * 0.9036% (0.56 1.00 0.02 0.02) = 0.180% kept HA LYS+ 117 - QG2 ILE 48 14.87 +/- 3.57 2.347% * 0.8397% (0.52 1.00 0.02 0.02) = 0.174% kept HA ALA 37 - QG2 ILE 48 15.15 +/- 1.76 1.103% * 0.7821% (0.48 1.00 0.02 0.02) = 0.076% HA SER 88 - QG2 ILE 48 14.33 +/- 3.53 2.308% * 0.2335% (0.14 1.00 0.02 0.02) = 0.048% HA VAL 94 - QG2 ILE 48 14.67 +/- 2.64 1.408% * 0.1445% (0.09 1.00 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.44, 0.72, 16.73 ppm): 7 chemical-shift based assignments, quality = 0.342, support = 4.46, residual support = 90.4: O T HA ILE 48 - QG2 ILE 48 2.61 +/- 0.38 71.577% * 25.8494% (0.12 10.0 10.00 7.58 152.94) = 51.669% kept T HA VAL 62 - QG2 ILE 48 5.46 +/- 2.11 23.495% * 73.6389% (0.58 1.0 10.00 1.12 23.53) = 48.316% kept HB2 SER 69 - QG2 ILE 48 10.54 +/- 2.30 1.849% * 0.1373% (0.61 1.0 1.00 0.02 0.02) = 0.007% HA THR 39 - QG2 ILE 48 11.53 +/- 1.77 1.239% * 0.1188% (0.53 1.0 1.00 0.02 0.02) = 0.004% HA ASN 89 - QG2 ILE 48 13.55 +/- 2.83 1.224% * 0.0525% (0.23 1.0 1.00 0.02 0.02) = 0.002% HB THR 79 - QG2 ILE 48 19.78 +/- 2.81 0.238% * 0.1394% (0.62 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - QG2 ILE 48 18.12 +/- 3.35 0.377% * 0.0638% (0.28 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 954 (1.74, 0.72, 16.71 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 6.84, residual support = 152.6: O T HB ILE 48 - QG2 ILE 48 2.11 +/- 0.02 95.128% * 94.4892% (0.36 10.0 10.00 6.85 152.94) = 99.790% kept HB3 GLU- 50 - QG2 ILE 48 6.84 +/- 0.86 3.509% * 5.3560% (0.64 1.0 1.00 0.63 1.80) = 0.209% kept HB VAL 94 - QG2 ILE 48 13.79 +/- 2.78 0.697% * 0.0874% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB2 ARG+ 84 - QG2 ILE 48 17.01 +/- 4.01 0.666% * 0.0674% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.47, 0.72, 16.70 ppm): 3 chemical-shift based assignments, quality = 0.618, support = 4.24, residual support = 14.9: HB3 LEU 67 - QG2 ILE 48 4.95 +/- 1.88 72.375% * 75.5950% (0.65 1.00 4.54 16.13) = 92.334% kept T HG LEU 74 - QG2 ILE 48 11.03 +/- 2.05 18.725% * 24.1234% (0.18 10.00 0.53 0.02) = 7.623% kept QB ALA 70 - QG2 ILE 48 10.83 +/- 1.87 8.900% * 0.2816% (0.55 1.00 0.02 0.02) = 0.042% Distance limit 5.50 A violated in 2 structures by 0.45 A, kept. Peak 960 (0.72, 0.72, 16.73 ppm): 1 diagonal assignment: QG2 ILE 48 - QG2 ILE 48 (0.53) kept Peak 963 (0.40, 0.72, 16.73 ppm): 2 chemical-shift based assignments, quality = 0.552, support = 6.33, residual support = 152.9: T QD1 ILE 48 - QG2 ILE 48 2.30 +/- 0.63 57.004% * 50.0000% (0.55 1.0 10.00 6.77 152.94) = 57.004% kept O T HG12 ILE 48 - QG2 ILE 48 2.78 +/- 0.49 42.996% * 50.0000% (0.55 10.0 10.00 5.75 152.94) = 42.996% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 966 (9.09, 4.24, 57.49 ppm): 6 chemical-shift based assignments, quality = 0.18, support = 3.98, residual support = 14.9: O HN GLU- 54 - HA GLU- 54 2.89 +/- 0.05 85.303% * 97.9032% (0.18 10.0 3.98 14.89) = 99.823% kept HN GLU- 54 - HA GLU- 56 6.76 +/- 0.76 7.890% * 1.8159% (0.06 1.0 1.09 0.33) = 0.171% kept HN LYS+ 66 - HA GLU- 54 15.73 +/- 3.75 1.954% * 0.1172% (0.22 1.0 0.02 0.02) = 0.003% HN LYS+ 66 - HA ASP- 82 21.85 +/- 6.89 1.460% * 0.0674% (0.12 1.0 0.02 0.02) = 0.001% HN LYS+ 66 - HA GLU- 56 13.09 +/- 3.41 2.440% * 0.0401% (0.07 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HA ASP- 82 24.05 +/- 5.87 0.953% * 0.0563% (0.10 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 967 (7.82, 4.24, 57.54 ppm): 6 chemical-shift based assignments, quality = 0.29, support = 3.1, residual support = 18.2: O HN LYS+ 55 - HA GLU- 54 3.52 +/- 0.12 86.078% * 99.7537% (0.29 10.0 3.10 18.17) = 99.993% kept HN LYS+ 63 - HA GLU- 54 13.49 +/- 3.80 2.960% * 0.1268% (0.37 1.0 0.02 0.02) = 0.004% HN ALA 93 - HA ASP- 82 14.53 +/- 3.47 6.864% * 0.0126% (0.04 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HA ASP- 82 24.05 +/- 6.03 2.656% * 0.0244% (0.07 1.0 0.02 0.02) = 0.001% HN ALA 93 - HA GLU- 54 23.49 +/- 6.26 0.899% * 0.0516% (0.15 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HA ASP- 82 25.17 +/- 5.62 0.542% * 0.0310% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 972 (2.51, 4.29, 57.24 ppm): 20 chemical-shift based assignments, quality = 0.161, support = 3.12, residual support = 10.5: HA1 GLY 58 - HA GLU- 56 6.61 +/- 0.75 24.483% * 89.9639% (0.16 3.16 10.66) = 98.721% kept HA1 GLY 58 - HA GLU- 75 19.53 +/- 4.15 1.741% * 3.7015% (0.12 0.17 0.02) = 0.289% kept HB3 LYS+ 81 - HA SER 85 10.19 +/- 2.11 10.079% * 0.4294% (0.12 0.02 0.02) = 0.194% kept HB3 LYS+ 81 - HA ARG+ 84 7.71 +/- 1.29 16.682% * 0.2442% (0.07 0.02 5.54) = 0.183% kept HA1 GLY 58 - HA SER 85 18.74 +/- 5.89 2.834% * 0.9494% (0.27 0.02 0.02) = 0.121% kept HB2 ASP- 115 - HA SER 85 10.93 +/- 2.05 7.206% * 0.3224% (0.09 0.02 0.02) = 0.104% kept HB3 LYS+ 81 - HA GLU- 75 11.33 +/- 2.59 9.221% * 0.1945% (0.06 0.02 0.02) = 0.080% HB2 ASP- 115 - HA ARG+ 84 12.54 +/- 3.01 9.495% * 0.1833% (0.05 0.02 0.02) = 0.078% HA1 GLY 58 - HA ARG+ 84 20.98 +/- 6.07 1.638% * 0.5399% (0.15 0.02 0.02) = 0.040% HB2 ASP- 36 - HA SER 85 21.79 +/- 4.12 1.046% * 0.8364% (0.24 0.02 0.02) = 0.039% HB2 ASP- 115 - HA GLU- 75 15.43 +/- 5.09 5.637% * 0.1460% (0.04 0.02 0.02) = 0.037% HB2 ASP- 36 - HA GLU- 75 19.40 +/- 3.94 1.798% * 0.3788% (0.11 0.02 0.02) = 0.031% HB2 ASP- 115 - HA GLU- 56 18.14 +/- 4.32 2.109% * 0.1932% (0.06 0.02 0.02) = 0.018% HB2 ASP- 36 - HA ARG+ 84 22.96 +/- 3.67 0.820% * 0.4757% (0.14 0.02 0.02) = 0.017% HG3 PRO 35 - HA SER 85 20.86 +/- 3.34 0.982% * 0.2605% (0.07 0.02 0.02) = 0.011% HB2 ASP- 36 - HA GLU- 56 26.59 +/- 4.30 0.455% * 0.5013% (0.14 0.02 0.02) = 0.010% HG3 PRO 35 - HA GLU- 75 19.13 +/- 3.38 1.561% * 0.1180% (0.03 0.02 0.02) = 0.008% HB3 LYS+ 81 - HA GLU- 56 27.25 +/- 5.11 0.677% * 0.2574% (0.07 0.02 0.02) = 0.008% HG3 PRO 35 - HA ARG+ 84 22.23 +/- 3.23 0.975% * 0.1481% (0.04 0.02 0.02) = 0.006% HG3 PRO 35 - HA GLU- 56 24.46 +/- 3.84 0.563% * 0.1561% (0.04 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.50 A, kept. Peak 975 (8.82, 4.27, 57.06 ppm): 15 chemical-shift based assignments, quality = 0.745, support = 3.3, residual support = 10.0: O HN ASN 57 - HA GLU- 56 3.29 +/- 0.37 77.907% * 98.6177% (0.75 10.0 3.30 10.03) = 99.971% kept HN LYS+ 60 - HA GLU- 56 9.59 +/- 2.03 7.121% * 0.1090% (0.82 1.0 0.02 0.02) = 0.010% HN LYS+ 32 - HA GLU- 75 14.03 +/- 2.66 2.754% * 0.1092% (0.83 1.0 0.02 0.02) = 0.004% HN LYS+ 32 - HA SER 85 15.31 +/- 3.43 1.642% * 0.1131% (0.86 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA GLU- 56 17.88 +/- 4.37 1.440% * 0.1061% (0.80 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA ARG+ 84 17.03 +/- 3.60 1.331% * 0.0999% (0.75 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA LYS+ 108 24.13 +/- 7.62 1.724% * 0.0675% (0.51 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA GLU- 75 21.39 +/- 4.52 1.116% * 0.1015% (0.77 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA LYS+ 108 24.52 +/- 8.25 1.359% * 0.0745% (0.56 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA SER 85 19.99 +/- 5.14 0.862% * 0.1162% (0.88 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA GLU- 75 19.44 +/- 3.86 0.653% * 0.1122% (0.85 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA SER 85 20.32 +/- 5.66 0.661% * 0.1051% (0.79 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA ARG+ 84 21.86 +/- 5.59 0.550% * 0.1026% (0.78 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA ARG+ 84 22.62 +/- 5.89 0.464% * 0.0928% (0.70 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA LYS+ 108 21.28 +/- 3.90 0.416% * 0.0726% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.602, support = 2.28, residual support = 5.87: HE3 TRP 51 - QD1 ILE 29 3.74 +/- 1.17 97.253% * 99.3431% (0.60 2.28 5.87) = 99.981% kept HN ASP- 82 - QD1 ILE 29 16.03 +/- 2.50 2.747% * 0.6569% (0.45 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 980 (4.35, 0.83, 15.60 ppm): 11 chemical-shift based assignments, quality = 0.631, support = 0.872, residual support = 0.526: HA2 GLY 26 - QD1 ILE 29 4.78 +/- 1.25 29.252% * 52.6539% (0.57 1.09 0.56) = 71.499% kept HA1 GLY 26 - QD1 ILE 29 5.76 +/- 1.35 17.289% * 28.3710% (0.87 0.38 0.56) = 22.770% kept HA ASN 57 - QD1 ILE 29 9.77 +/- 2.76 10.242% * 3.4071% (0.14 0.28 0.02) = 1.620% kept HA ASN 89 - QD1 ILE 29 10.57 +/- 3.04 4.272% * 7.3315% (0.75 0.11 0.02) = 1.454% kept HA LYS+ 60 - QD1 ILE 29 8.49 +/- 2.63 10.675% * 2.0639% (0.21 0.12 0.02) = 1.023% kept HB THR 61 - QD1 ILE 29 7.99 +/- 2.90 12.466% * 1.3870% (0.81 0.02 0.02) = 0.803% kept HA LYS+ 117 - QD1 ILE 29 10.96 +/- 3.67 9.541% * 1.1611% (0.68 0.02 0.02) = 0.514% kept HA VAL 73 - QD1 ILE 29 12.03 +/- 1.65 1.930% * 1.5707% (0.92 0.02 0.02) = 0.141% kept HA VAL 94 - QD1 ILE 29 13.09 +/- 2.55 2.335% * 1.2804% (0.75 0.02 0.02) = 0.139% kept HA THR 38 - QD1 ILE 29 13.99 +/- 1.83 1.216% * 0.4935% (0.29 0.02 0.02) = 0.028% HA ALA 37 - QD1 ILE 29 15.98 +/- 1.92 0.783% * 0.2800% (0.16 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 984 (3.84, 3.84, 56.96 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.11) kept Peak 988 (3.28, 0.83, 15.62 ppm): 4 chemical-shift based assignments, quality = 0.903, support = 0.997, residual support = 10.5: HA LEU 23 - QD1 ILE 29 4.58 +/- 1.39 55.134% * 93.8348% (0.91 1.01 10.67) = 98.228% kept HA ASN 89 - QD1 ILE 29 10.57 +/- 3.04 17.436% * 2.3511% (0.20 0.11 0.02) = 0.778% kept HD3 ARG+ 53 - QD1 ILE 29 8.52 +/- 2.01 16.816% * 1.9134% (0.94 0.02 0.02) = 0.611% kept HE3 LYS+ 63 - QD1 ILE 29 11.84 +/- 3.54 10.615% * 1.9007% (0.93 0.02 0.02) = 0.383% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 989 (3.08, 0.83, 15.62 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 0.577, residual support = 0.589: HA1 GLY 58 - QD1 ILE 29 6.91 +/- 2.62 38.970% * 49.1913% (0.32 0.82 1.04) = 56.009% kept HB3 ASP- 25 - QD1 ILE 29 7.12 +/- 1.82 28.530% * 36.6782% (0.63 0.31 0.02) = 30.574% kept HA VAL 47 - QD1 ILE 29 6.68 +/- 1.62 32.500% * 14.1305% (0.49 0.16 0.02) = 13.418% kept Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Peak 990 (2.64, 4.21, 57.06 ppm): 25 chemical-shift based assignments, quality = 0.296, support = 3.3, residual support = 35.6: O HB3 ASP- 82 - HA ASP- 82 2.72 +/- 0.26 57.666% * 94.6558% (0.29 10.0 3.31 35.77) = 99.515% kept HA1 GLY 58 - HA GLU- 64 11.05 +/- 3.19 13.336% * 1.7418% (0.77 1.0 0.14 0.02) = 0.424% kept HA1 GLY 58 - HA LYS+ 44 11.29 +/- 2.18 1.113% * 1.8548% (0.04 1.0 2.81 2.74) = 0.038% HB3 ASP- 82 - HA GLU- 109 16.60 +/- 5.63 1.048% * 0.2839% (0.88 1.0 0.02 0.02) = 0.005% HA1 GLY 58 - HA MET 126 25.99 +/- 8.94 1.407% * 0.1361% (0.42 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HA GLU- 109 22.51 +/- 6.53 0.477% * 0.3166% (0.98 1.0 0.02 0.02) = 0.003% HB3 ASP- 82 - HA MET 126 22.17 +/-10.41 1.169% * 0.1221% (0.38 1.0 0.02 0.02) = 0.003% HE2 LYS+ 120 - HA ASP- 82 17.10 +/- 6.37 2.684% * 0.0360% (0.11 1.0 0.02 0.02) = 0.002% HE2 LYS+ 120 - HA GLU- 109 17.10 +/- 6.38 0.664% * 0.1080% (0.34 1.0 0.02 0.02) = 0.001% HB3 ASP- 82 - HA GLU- 64 25.67 +/- 7.33 0.304% * 0.2222% (0.69 1.0 0.02 0.02) = 0.001% HB2 ASP- 25 - HA ASP- 82 19.43 +/- 6.18 4.131% * 0.0163% (0.05 1.0 0.02 0.02) = 0.001% HB2 ASP- 25 - HA GLU- 109 20.37 +/- 6.12 1.298% * 0.0488% (0.15 1.0 0.02 0.02) = 0.001% HB2 ASP- 25 - HA GLU- 64 18.28 +/- 6.01 1.003% * 0.0382% (0.12 1.0 0.02 0.02) = 0.001% HE2 LYS+ 20 - HA GLU- 64 16.39 +/- 3.95 0.586% * 0.0434% (0.13 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA LYS+ 44 9.56 +/- 2.87 9.769% * 0.0023% (0.01 1.0 0.02 0.21) = 0.000% HE2 LYS+ 120 - HA MET 126 17.52 +/- 3.53 0.390% * 0.0464% (0.14 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 23.11 +/- 5.98 0.155% * 0.1055% (0.33 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 109 18.53 +/- 2.51 0.289% * 0.0554% (0.17 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA MET 126 25.08 +/- 8.56 0.728% * 0.0210% (0.07 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA ASP- 82 14.15 +/- 3.12 0.695% * 0.0185% (0.06 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA MET 126 22.91 +/- 7.15 0.285% * 0.0238% (0.07 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 64 29.16 +/- 4.82 0.065% * 0.0845% (0.26 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA LYS+ 44 20.95 +/- 3.80 0.169% * 0.0118% (0.04 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 44 15.31 +/- 2.68 0.416% * 0.0020% (0.01 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA LYS+ 44 24.03 +/- 4.38 0.155% * 0.0045% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 991 (2.29, 4.27, 56.99 ppm): 20 chemical-shift based assignments, quality = 0.576, support = 2.84, residual support = 2.55: T HG3 GLU- 64 - HA GLU- 56 11.18 +/- 4.77 13.658% * 44.7937% (0.43 10.00 1.41 1.43) = 44.140% kept HB2 PRO 86 - HA SER 85 5.61 +/- 0.30 16.062% * 28.3877% (0.93 1.00 4.19 2.64) = 32.898% kept HB3 PRO 86 - HA SER 85 5.17 +/- 0.26 20.893% * 9.6709% (0.30 1.00 4.37 2.64) = 14.578% kept HA1 GLY 58 - HA GLU- 56 6.61 +/- 0.75 11.208% * 7.6660% (0.33 1.00 3.16 10.66) = 6.199% kept HB2 PRO 86 - HA ARG+ 84 8.63 +/- 0.72 4.757% * 3.3850% (0.89 1.00 0.52 0.40) = 1.162% kept HB3 PRO 86 - HA ARG+ 84 7.97 +/- 0.71 5.993% * 0.9785% (0.29 1.00 0.46 0.40) = 0.423% kept HB2 PRO 86 - HA GLU- 75 12.67 +/- 4.08 5.410% * 0.9229% (0.88 1.00 0.14 0.02) = 0.360% kept T HG3 GLU- 64 - HA GLU- 75 19.72 +/- 4.83 1.311% * 0.8810% (0.60 10.00 0.02 0.02) = 0.083% T HG3 GLU- 64 - HA ARG+ 84 23.29 +/- 4.92 0.433% * 0.8944% (0.61 10.00 0.02 0.02) = 0.028% HA1 GLY 58 - HA GLU- 75 19.53 +/- 4.15 0.656% * 0.5775% (0.46 1.00 0.17 0.02) = 0.027% T HG3 GLU- 64 - HA SER 85 21.91 +/- 3.64 0.381% * 0.9277% (0.63 10.00 0.02 0.02) = 0.026% HB2 PRO 86 - HA LYS+ 108 13.44 +/- 3.90 3.375% * 0.0703% (0.48 1.00 0.02 0.02) = 0.017% T HG3 GLU- 64 - HA LYS+ 108 26.10 +/- 6.72 0.352% * 0.4807% (0.33 10.00 0.02 0.02) = 0.012% HB3 PRO 86 - HA GLU- 75 12.49 +/- 3.85 3.744% * 0.0420% (0.29 1.00 0.02 0.02) = 0.011% HB3 PRO 86 - HA LYS+ 108 13.22 +/- 4.17 5.108% * 0.0229% (0.16 1.00 0.02 0.02) = 0.008% HA1 GLY 58 - HA LYS+ 108 23.37 +/- 7.35 2.829% * 0.0366% (0.25 1.00 0.02 0.02) = 0.007% HB2 PRO 86 - HA GLU- 56 18.80 +/- 4.64 1.094% * 0.0931% (0.64 1.00 0.02 0.02) = 0.007% HA1 GLY 58 - HA SER 85 18.74 +/- 5.89 1.174% * 0.0707% (0.48 1.00 0.02 0.02) = 0.006% HA1 GLY 58 - HA ARG+ 84 20.98 +/- 6.07 0.645% * 0.0681% (0.47 1.00 0.02 0.02) = 0.003% HB3 PRO 86 - HA GLU- 56 19.19 +/- 4.54 0.918% * 0.0304% (0.21 1.00 0.02 0.02) = 0.002% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.21, 4.22, 56.98 ppm): 84 chemical-shift based assignments, quality = 0.574, support = 2.74, residual support = 16.7: O HG3 GLU- 109 - HA GLU- 109 3.24 +/- 0.63 15.617% * 57.3838% (0.79 10.0 3.00 25.44) = 60.009% kept O HG2 MET 126 - HA MET 126 3.02 +/- 0.68 19.383% * 14.7736% (0.20 10.0 2.31 3.31) = 19.175% kept O HG3 MET 126 - HA MET 126 3.34 +/- 0.60 13.628% * 20.3452% (0.28 10.0 2.31 3.31) = 18.566% kept HG3 GLU- 109 - HA LYS+ 108 5.30 +/- 1.14 5.916% * 3.1014% (0.28 1.0 3.04 6.63) = 1.229% kept HG3 GLU- 107 - HA LYS+ 108 5.69 +/- 1.12 5.387% * 2.5130% (0.24 1.0 2.89 6.78) = 0.906% kept HA1 GLY 58 - HA GLU- 64 11.05 +/- 3.19 6.903% * 0.0944% (0.19 1.0 0.14 0.02) = 0.044% HG3 GLU- 107 - HA GLU- 109 7.87 +/- 1.64 1.601% * 0.3569% (0.68 1.0 0.15 0.14) = 0.038% HA1 GLY 58 - HA LYS+ 44 11.29 +/- 2.18 0.452% * 0.2341% (0.02 1.0 2.81 2.74) = 0.007% HG3 MET 126 - HA ASP- 82 20.90 +/-11.00 6.719% * 0.0090% (0.12 1.0 0.02 0.02) = 0.004% HB2 LYS+ 113 - HA GLU- 109 10.67 +/- 2.69 0.878% * 0.0555% (0.77 1.0 0.02 0.02) = 0.003% HB2 LYS+ 113 - HA MET 126 22.28 +/- 6.95 2.322% * 0.0187% (0.26 1.0 0.02 0.02) = 0.003% HG3 GLU- 18 - HA MET 126 21.59 +/- 8.21 2.366% * 0.0156% (0.22 1.0 0.02 0.02) = 0.002% HG3 MET 118 - HA GLU- 109 16.10 +/- 3.93 0.468% * 0.0362% (0.50 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HA ASP- 82 21.18 +/-10.61 1.485% * 0.0065% (0.09 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HA GLU- 109 16.06 +/- 3.34 0.193% * 0.0465% (0.64 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HA GLU- 109 22.41 +/- 7.82 0.140% * 0.0618% (0.86 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HA GLU- 64 13.56 +/- 2.88 0.261% * 0.0315% (0.44 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HA GLU- 64 15.98 +/- 4.20 0.211% * 0.0379% (0.53 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HA LYS+ 44 8.57 +/- 2.11 1.802% * 0.0039% (0.05 1.0 0.02 4.24) = 0.000% HG3 MET 118 - HA MET 126 18.09 +/- 4.96 0.544% * 0.0122% (0.17 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 109 24.09 +/- 7.87 0.108% * 0.0605% (0.84 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA LYS+ 108 13.32 +/- 2.22 0.250% * 0.0198% (0.27 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 109 24.18 +/- 7.82 0.109% * 0.0440% (0.61 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 108 17.62 +/- 4.44 0.354% * 0.0129% (0.18 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 108 23.44 +/- 8.34 0.206% * 0.0220% (0.30 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA MET 126 25.99 +/- 8.94 0.615% * 0.0073% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA ASP- 82 14.42 +/- 4.15 0.618% * 0.0069% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 108 16.46 +/- 3.59 0.257% * 0.0165% (0.23 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 109 22.32 +/- 5.98 0.069% * 0.0512% (0.71 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA ASP- 82 15.65 +/- 5.09 0.452% * 0.0072% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 109 12.82 +/- 1.93 0.254% * 0.0127% (0.18 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 64 16.26 +/- 4.69 0.180% * 0.0176% (0.24 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 109 22.51 +/- 6.53 0.141% * 0.0219% (0.30 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA MET 126 27.19 +/- 9.05 0.136% * 0.0208% (0.29 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA ASP- 82 15.19 +/- 4.67 0.341% * 0.0082% (0.11 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 108 23.51 +/- 7.81 0.129% * 0.0215% (0.30 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA MET 126 26.88 +/-10.54 0.269% * 0.0096% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA MET 126 22.67 +/- 8.15 0.155% * 0.0164% (0.23 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA ASP- 82 15.63 +/- 4.72 0.464% * 0.0054% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 109 23.90 +/- 6.77 0.078% * 0.0287% (0.40 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA ASP- 82 16.31 +/- 5.44 0.263% * 0.0085% (0.12 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 108 12.68 +/- 2.34 0.485% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA MET 126 23.61 +/- 7.67 0.108% * 0.0193% (0.27 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 64 19.80 +/- 2.81 0.069% * 0.0285% (0.40 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA ASP- 82 10.89 +/- 2.64 0.824% * 0.0024% (0.03 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 23.37 +/- 7.35 0.248% * 0.0078% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA GLU- 109 17.65 +/- 3.77 0.116% * 0.0160% (0.22 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA GLU- 64 26.43 +/- 6.25 0.058% * 0.0300% (0.42 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA MET 126 24.92 +/- 9.22 0.100% * 0.0172% (0.24 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA GLU- 64 22.85 +/- 3.89 0.051% * 0.0341% (0.47 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA GLU- 64 26.85 +/- 6.94 0.048% * 0.0352% (0.49 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 108 23.58 +/- 7.80 0.108% * 0.0156% (0.22 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 44 13.20 +/- 2.86 0.457% * 0.0035% (0.05 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA ASP- 82 11.79 +/- 2.50 0.819% * 0.0019% (0.03 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 108 22.96 +/- 6.76 0.081% * 0.0182% (0.25 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 64 29.27 +/- 8.02 0.038% * 0.0372% (0.51 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA GLU- 64 21.20 +/- 5.66 0.138% * 0.0098% (0.14 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 64 24.63 +/- 4.32 0.058% * 0.0222% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 82 10.97 +/- 2.69 0.855% * 0.0013% (0.02 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 64 29.49 +/- 8.19 0.038% * 0.0270% (0.37 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 64 19.88 +/- 5.32 0.183% * 0.0055% (0.08 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA MET 126 20.93 +/- 7.16 0.214% * 0.0043% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA ASP- 82 24.50 +/- 6.65 0.099% * 0.0092% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 109 17.49 +/- 3.04 0.101% * 0.0090% (0.12 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 108 24.85 +/- 7.19 0.087% * 0.0102% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA MET 126 23.34 +/- 9.23 0.150% * 0.0054% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA LYS+ 108 17.69 +/- 4.17 0.140% * 0.0057% (0.08 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 44 15.68 +/- 2.14 0.156% * 0.0047% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 44 14.62 +/- 3.23 0.330% * 0.0022% (0.03 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA MET 126 22.92 +/- 8.58 0.200% * 0.0030% (0.04 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 64 21.75 +/- 3.33 0.074% * 0.0078% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA LYS+ 44 22.23 +/- 4.55 0.150% * 0.0037% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA LYS+ 44 16.08 +/- 3.94 0.427% * 0.0012% (0.02 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA ASP- 82 22.43 +/- 5.45 0.066% * 0.0076% (0.11 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA LYS+ 44 18.63 +/- 3.70 0.117% * 0.0042% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 44 25.03 +/- 8.22 0.089% * 0.0046% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA LYS+ 108 17.52 +/- 3.47 0.120% * 0.0032% (0.04 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 44 19.64 +/- 3.79 0.126% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 44 25.08 +/- 8.46 0.090% * 0.0033% (0.05 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA LYS+ 44 14.48 +/- 3.41 0.353% * 0.0007% (0.01 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA LYS+ 44 23.18 +/- 4.60 0.054% * 0.0044% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 82 25.84 +/- 5.75 0.053% * 0.0043% (0.06 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 23.11 +/- 5.98 0.058% * 0.0032% (0.04 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 44 16.25 +/- 2.25 0.142% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 994 (1.91, 0.83, 15.60 ppm): 13 chemical-shift based assignments, quality = 0.702, support = 3.56, residual support = 71.2: O HB ILE 29 - QD1 ILE 29 2.62 +/- 0.42 52.732% * 87.4695% (0.69 10.0 1.00 3.67 74.58) = 94.674% kept HB2 LEU 23 - QD1 ILE 29 4.24 +/- 1.33 25.191% * 9.9859% (0.90 1.0 1.00 1.75 10.67) = 5.163% kept T HG2 GLU- 18 - QD1 ILE 29 9.82 +/- 2.52 3.552% * 1.7228% (0.26 1.0 10.00 0.10 0.02) = 0.126% kept HB3 GLU- 56 - QD1 ILE 29 10.05 +/- 2.57 3.751% * 0.1162% (0.92 1.0 1.00 0.02 0.02) = 0.009% HB3 GLU- 54 - QD1 ILE 29 9.37 +/- 2.74 3.731% * 0.1045% (0.83 1.0 1.00 0.02 0.02) = 0.008% HB3 GLN 102 - QD1 ILE 29 9.02 +/- 2.80 3.365% * 0.1080% (0.85 1.0 1.00 0.02 0.02) = 0.007% HD3 LYS+ 63 - QD1 ILE 29 11.50 +/- 3.41 2.468% * 0.1194% (0.94 1.0 1.00 0.02 0.02) = 0.006% HB3 MET 118 - QD1 ILE 29 12.42 +/- 3.57 2.061% * 0.0875% (0.69 1.0 1.00 0.02 0.02) = 0.004% HB2 PRO 116 - QD1 ILE 29 10.48 +/- 2.43 1.180% * 0.0540% (0.43 1.0 1.00 0.02 0.02) = 0.001% HB3 CYS 123 - QD1 ILE 29 17.97 +/- 4.82 0.570% * 0.0586% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD1 ILE 29 12.49 +/- 2.41 0.666% * 0.0452% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD1 ILE 29 16.59 +/- 1.56 0.250% * 0.1045% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - QD1 ILE 29 12.96 +/- 1.65 0.485% * 0.0238% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.72, 0.83, 15.58 ppm): 2 chemical-shift based assignments, quality = 0.701, support = 2.07, residual support = 3.78: HB ILE 48 - QD1 ILE 29 5.16 +/- 2.35 53.778% * 48.5458% (0.89 1.45 4.22) = 52.329% kept HB3 GLU- 50 - QD1 ILE 29 5.45 +/- 2.51 46.222% * 51.4542% (0.49 2.76 3.30) = 47.671% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.56, 0.83, 15.61 ppm): 9 chemical-shift based assignments, quality = 0.79, support = 3.25, residual support = 62.6: O HG13 ILE 29 - QD1 ILE 29 2.15 +/- 0.01 56.405% * 52.6609% (0.79 10.0 1.00 3.62 74.58) = 82.966% kept T HG LEU 17 - QD1 ILE 29 8.33 +/- 4.39 13.604% * 41.3815% (0.84 1.0 10.00 1.46 4.02) = 15.724% kept HB3 LEU 23 - QD1 ILE 29 4.10 +/- 1.26 17.692% * 2.0737% (0.35 1.0 1.00 1.75 10.67) = 1.025% kept HD3 LYS+ 60 - QD1 ILE 29 8.86 +/- 2.61 2.718% * 2.1512% (0.89 1.0 1.00 0.72 0.02) = 0.163% kept QG2 THR 24 - QD1 ILE 29 6.49 +/- 1.15 2.586% * 1.5532% (0.68 1.0 1.00 0.68 0.02) = 0.112% kept HG3 LYS+ 60 - QD1 ILE 29 9.12 +/- 2.87 3.713% * 0.0527% (0.79 1.0 1.00 0.02 0.02) = 0.005% HB ILE 19 - QD1 ILE 29 8.27 +/- 1.64 1.799% * 0.0547% (0.82 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 90 - QD1 ILE 29 12.82 +/- 4.07 0.903% * 0.0582% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - QD1 ILE 29 10.33 +/- 1.30 0.582% * 0.0140% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.92, 4.29, 57.07 ppm): 60 chemical-shift based assignments, quality = 0.3, support = 1.68, residual support = 5.98: HG LEU 74 - HA GLU- 75 6.13 +/- 0.47 3.255% * 30.8738% (0.20 3.85 16.58) = 33.046% kept QG2 VAL 87 - HA SER 85 6.67 +/- 0.54 2.742% * 15.8664% (0.29 1.41 0.13) = 14.306% kept QG2 VAL 73 - HA GLU- 75 5.80 +/- 1.19 5.520% * 5.9273% (0.32 0.47 1.55) = 10.761% kept QD1 LEU 17 - HA SER 85 7.44 +/- 2.48 4.598% * 6.8830% (0.49 0.36 0.02) = 10.408% kept QG2 VAL 73 - HA ARG+ 84 8.82 +/- 3.13 4.244% * 5.3630% (0.46 0.30 0.02) = 7.485% kept QD1 LEU 17 - HA ARG+ 84 9.03 +/- 3.35 5.457% * 3.7078% (0.36 0.26 3.26) = 6.654% kept QG2 VAL 62 - HA GLU- 56 9.72 +/- 2.89 2.230% * 4.2629% (0.09 1.26 0.71) = 3.126% kept HG LEU 74 - HA ARG+ 84 10.39 +/- 2.50 1.088% * 8.0064% (0.29 0.69 2.43) = 2.865% kept QG2 VAL 73 - HA SER 85 8.40 +/- 2.64 3.266% * 2.0844% (0.63 0.08 0.02) = 2.239% kept QG2 VAL 105 - HA SER 85 6.41 +/- 2.27 6.450% * 0.7415% (0.20 0.10 0.02) = 1.573% kept HG LEU 74 - HA SER 85 9.69 +/- 2.03 0.928% * 4.2847% (0.40 0.27 0.02) = 1.308% kept QD1 LEU 17 - HA GLU- 75 9.77 +/- 3.21 2.455% * 1.4734% (0.25 0.15 0.18) = 1.190% kept QG2 VAL 99 - HA GLU- 75 6.98 +/- 2.70 6.240% * 0.2541% (0.32 0.02 0.35) = 0.522% kept QG2 VAL 99 - HA ARG+ 84 11.38 +/- 3.57 4.268% * 0.3663% (0.47 0.02 0.02) = 0.514% kept HG3 LYS+ 63 - HA GLU- 56 11.59 +/- 4.08 3.523% * 0.4243% (0.05 0.21 0.02) = 0.491% kept HG13 ILE 68 - HA GLU- 75 10.51 +/- 2.20 1.200% * 1.0629% (0.16 0.17 0.02) = 0.420% kept QG1 VAL 105 - HA ARG+ 84 8.16 +/- 3.23 4.232% * 0.2684% (0.34 0.02 0.02) = 0.374% kept QG2 ILE 29 - HA GLU- 56 10.50 +/- 2.63 1.120% * 0.9170% (0.07 0.33 0.02) = 0.338% kept QG2 VAL 105 - HA ARG+ 84 7.92 +/- 2.74 1.930% * 0.5320% (0.15 0.09 0.02) = 0.338% kept QG1 VAL 105 - HA SER 85 7.17 +/- 2.02 2.357% * 0.3640% (0.46 0.02 0.02) = 0.282% kept HG12 ILE 29 - HA GLU- 56 12.94 +/- 3.41 0.813% * 1.0390% (0.09 0.28 0.02) = 0.278% kept QG2 VAL 99 - HA SER 85 11.65 +/- 2.81 1.368% * 0.4968% (0.63 0.02 0.02) = 0.224% kept QG2 VAL 87 - HA GLU- 75 12.19 +/- 3.63 4.207% * 0.1149% (0.15 0.02 0.02) = 0.159% kept QG1 VAL 105 - HA GLU- 75 10.38 +/- 3.13 2.589% * 0.1862% (0.24 0.02 0.02) = 0.159% kept QD1 LEU 67 - HA GLU- 75 12.71 +/- 3.58 3.656% * 0.1054% (0.13 0.02 0.02) = 0.127% kept HG12 ILE 29 - HA SER 85 13.34 +/- 4.46 1.540% * 0.2061% (0.26 0.02 0.02) = 0.104% kept QG2 VAL 105 - HA GLU- 75 9.43 +/- 3.19 2.947% * 0.0791% (0.10 0.02 0.02) = 0.077% QG2 VAL 87 - HA ARG+ 84 9.15 +/- 0.89 0.972% * 0.1657% (0.21 0.02 0.02) = 0.053% HG12 ILE 68 - HA SER 85 12.79 +/- 2.73 0.927% * 0.1547% (0.20 0.02 0.02) = 0.047% HG13 ILE 68 - HA SER 85 12.83 +/- 2.29 0.539% * 0.2440% (0.31 0.02 0.02) = 0.043% QD1 LEU 67 - HA SER 85 14.40 +/- 3.24 0.634% * 0.2061% (0.26 0.02 0.02) = 0.043% QG2 ILE 29 - HA SER 85 12.04 +/- 3.13 0.760% * 0.1547% (0.20 0.02 0.02) = 0.039% HG12 ILE 68 - HA GLU- 75 10.79 +/- 2.52 1.263% * 0.0791% (0.10 0.02 0.02) = 0.033% QG1 VAL 105 - HA GLU- 56 18.94 +/- 5.39 0.688% * 0.1306% (0.17 0.02 0.02) = 0.030% QD1 LEU 17 - HA GLU- 56 14.66 +/- 5.37 0.561% * 0.1374% (0.18 0.02 0.02) = 0.025% QD1 LEU 67 - HA ARG+ 84 15.64 +/- 3.88 0.490% * 0.1520% (0.19 0.02 0.02) = 0.025% HG12 ILE 29 - HA ARG+ 84 15.23 +/- 4.61 0.425% * 0.1520% (0.19 0.02 0.02) = 0.021% QG1 VAL 47 - HA GLU- 56 10.45 +/- 2.95 1.009% * 0.0613% (0.08 0.02 0.02) = 0.020% QG1 VAL 47 - HA GLU- 75 14.22 +/- 3.25 0.700% * 0.0875% (0.11 0.02 0.02) = 0.020% HG13 ILE 68 - HA ARG+ 84 14.19 +/- 2.64 0.339% * 0.1799% (0.23 0.02 0.02) = 0.020% QG1 VAL 47 - HA SER 85 15.27 +/- 2.27 0.354% * 0.1710% (0.22 0.02 0.02) = 0.020% QG2 VAL 105 - HA GLU- 56 18.00 +/- 5.49 0.987% * 0.0555% (0.07 0.02 0.02) = 0.018% QG2 VAL 99 - HA GLU- 56 17.96 +/- 4.08 0.284% * 0.1782% (0.23 0.02 0.02) = 0.017% HG12 ILE 68 - HA ARG+ 84 14.25 +/- 3.00 0.441% * 0.1141% (0.15 0.02 0.02) = 0.017% QD1 LEU 67 - HA GLU- 56 12.04 +/- 2.73 0.643% * 0.0739% (0.09 0.02 0.02) = 0.016% QG2 ILE 29 - HA GLU- 75 12.56 +/- 1.86 0.579% * 0.0791% (0.10 0.02 0.02) = 0.015% QG2 VAL 87 - HA GLU- 56 15.03 +/- 4.74 0.555% * 0.0806% (0.10 0.02 0.02) = 0.015% QG2 VAL 62 - HA SER 85 17.46 +/- 2.65 0.215% * 0.1881% (0.24 0.02 0.02) = 0.013% QG2 VAL 62 - HA GLU- 75 16.46 +/- 3.51 0.416% * 0.0962% (0.12 0.02 0.02) = 0.013% QG2 ILE 29 - HA ARG+ 84 13.82 +/- 3.04 0.344% * 0.1141% (0.15 0.02 0.02) = 0.013% HG12 ILE 29 - HA GLU- 75 13.98 +/- 1.82 0.304% * 0.1054% (0.13 0.02 0.02) = 0.011% QG2 VAL 73 - HA GLU- 56 18.62 +/- 3.61 0.175% * 0.1763% (0.22 0.02 0.02) = 0.010% QG2 VAL 62 - HA ARG+ 84 18.89 +/- 3.62 0.209% * 0.1387% (0.18 0.02 0.02) = 0.010% QG1 VAL 47 - HA ARG+ 84 16.64 +/- 2.32 0.190% * 0.1261% (0.16 0.02 0.02) = 0.008% HG LEU 74 - HA GLU- 56 19.15 +/- 3.88 0.195% * 0.1124% (0.14 0.02 0.02) = 0.007% HG13 ILE 68 - HA GLU- 56 17.81 +/- 3.37 0.160% * 0.0875% (0.11 0.02 0.02) = 0.005% HG12 ILE 68 - HA GLU- 56 17.41 +/- 3.38 0.189% * 0.0555% (0.07 0.02 0.02) = 0.003% HG3 LYS+ 63 - HA SER 85 23.27 +/- 3.33 0.071% * 0.1116% (0.14 0.02 0.02) = 0.003% HG3 LYS+ 63 - HA GLU- 75 22.08 +/- 4.56 0.096% * 0.0571% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 63 - HA ARG+ 84 24.91 +/- 4.53 0.065% * 0.0823% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Too many assignments. Peak unassigned. Peak 999 (0.83, 0.83, 15.61 ppm): 1 diagonal assignment: QD1 ILE 29 - QD1 ILE 29 (0.89) kept Peak 1002 (0.29, 0.83, 15.60 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 2.81, residual support = 10.7: QD2 LEU 23 - QD1 ILE 29 2.60 +/- 0.91 100.000% *100.0000% (0.94 2.81 10.67) = 100.000% kept Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1004 (8.65, 4.28, 56.71 ppm): 4 chemical-shift based assignments, quality = 0.178, support = 3.45, residual support = 10.9: O HN SER 85 - HA ARG+ 84 2.37 +/- 0.15 59.926% * 57.7444% (0.19 10.0 3.28 11.86) = 70.106% kept O HN SER 85 - HA SER 85 2.85 +/- 0.07 34.953% * 42.2103% (0.14 10.0 3.83 8.50) = 29.890% kept HN SER 85 - HA GLU- 75 9.97 +/- 2.61 4.418% * 0.0366% (0.12 1.0 0.02 0.02) = 0.003% HN SER 85 - HA LYS+ 108 12.98 +/- 3.97 0.703% * 0.0087% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.34, 4.26, 56.70 ppm): 35 chemical-shift based assignments, quality = 0.158, support = 3.17, residual support = 10.6: O HN GLU- 109 - HA LYS+ 108 2.65 +/- 0.46 20.137% * 40.4790% (0.19 10.0 3.56 6.63) = 40.290% kept O HN ASN 76 - HA GLU- 75 2.46 +/- 0.26 22.426% * 31.6978% (0.15 10.0 1.95 2.41) = 35.135% kept O HN LYS+ 108 - HA LYS+ 108 2.60 +/- 0.31 19.588% * 24.5518% (0.11 10.0 4.36 29.91) = 23.770% kept HN ALA 103 - HA GLU- 18 7.38 +/- 3.13 8.155% * 1.3063% (0.06 1.0 1.95 2.98) = 0.527% kept HN GLY 114 - HA ARG+ 84 10.89 +/- 4.20 5.536% * 0.9046% (0.21 1.0 0.41 0.02) = 0.248% kept HN GLY 114 - HA GLU- 18 11.52 +/- 4.05 5.663% * 0.0234% (0.11 1.0 0.02 0.02) = 0.007% HN ASN 76 - HA SER 85 10.29 +/- 2.80 3.479% * 0.0209% (0.10 1.0 0.02 0.02) = 0.004% HN ALA 103 - HA ARG+ 84 8.39 +/- 2.77 2.455% * 0.0252% (0.12 1.0 0.02 0.02) = 0.003% HN ASN 76 - HA ARG+ 84 9.69 +/- 2.06 1.352% * 0.0341% (0.16 1.0 0.02 0.02) = 0.002% HN ASN 76 - HA GLU- 18 11.77 +/- 4.11 2.059% * 0.0181% (0.08 1.0 0.02 0.02) = 0.002% HN ALA 103 - HA GLU- 75 9.12 +/- 2.37 1.299% * 0.0241% (0.11 1.0 0.02 0.02) = 0.002% HN LYS+ 108 - HA ARG+ 84 12.89 +/- 4.76 0.651% * 0.0478% (0.22 1.0 0.02 0.02) = 0.002% HN GLY 114 - HA SER 85 9.02 +/- 2.61 1.072% * 0.0271% (0.13 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HA ARG+ 84 13.29 +/- 4.52 0.317% * 0.0787% (0.37 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA SER 85 6.79 +/- 1.74 1.582% * 0.0155% (0.07 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HA SER 85 11.56 +/- 3.72 0.653% * 0.0293% (0.14 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HA SER 85 11.95 +/- 3.36 0.346% * 0.0484% (0.23 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 18 13.38 +/- 3.46 0.291% * 0.0445% (0.21 1.0 0.02 0.18) = 0.001% HN GLY 71 - HA GLU- 18 10.24 +/- 2.75 0.634% * 0.0120% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 75 13.95 +/- 3.38 0.179% * 0.0422% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 75 16.99 +/- 3.33 0.096% * 0.0751% (0.35 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA SER 85 17.86 +/- 4.54 0.132% * 0.0515% (0.24 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 75 16.05 +/- 3.63 0.146% * 0.0456% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 75 18.00 +/- 2.92 0.083% * 0.0799% (0.37 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ARG+ 84 19.96 +/- 4.68 0.070% * 0.0838% (0.39 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 18.91 +/- 5.39 0.393% * 0.0116% (0.05 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 12.65 +/- 1.44 0.174% * 0.0216% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA LYS+ 108 14.39 +/- 2.52 0.162% * 0.0227% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 16.36 +/- 2.28 0.080% * 0.0418% (0.20 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 12.31 +/- 1.75 0.218% * 0.0130% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ARG+ 84 15.60 +/- 2.95 0.121% * 0.0226% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 15.88 +/- 2.89 0.103% * 0.0253% (0.12 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 17.01 +/- 3.97 0.136% * 0.0175% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 22.79 +/- 5.86 0.054% * 0.0431% (0.20 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA SER 85 14.38 +/- 2.59 0.159% * 0.0139% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1006 (8.36, 4.21, 56.81 ppm): 30 chemical-shift based assignments, quality = 0.343, support = 4.07, residual support = 22.4: O HN GLU- 109 - HA GLU- 109 2.63 +/- 0.30 24.777% * 56.9761% (0.47 10.0 4.19 25.44) = 61.677% kept O HN GLU- 109 - HA LYS+ 108 2.65 +/- 0.46 26.390% * 15.8460% (0.13 10.0 3.56 6.63) = 18.270% kept O HN LYS+ 108 - HA LYS+ 108 2.60 +/- 0.31 24.784% * 16.8259% (0.14 10.0 4.36 29.91) = 18.219% kept HN LYS+ 108 - HA GLU- 109 5.31 +/- 0.48 3.198% * 7.1228% (0.50 1.0 2.35 6.63) = 0.995% kept HN ALA 103 - HA GLU- 18 7.38 +/- 3.13 9.912% * 1.7439% (0.15 1.0 1.95 2.98) = 0.755% kept HN GLU- 50 - HA LYS+ 44 7.69 +/- 2.14 2.096% * 0.7700% (0.07 1.0 1.79 4.24) = 0.071% HN ALA 103 - HA MET 126 20.23 +/- 7.08 3.174% * 0.0402% (0.33 1.0 0.02 0.02) = 0.006% HN ALA 103 - HA GLU- 109 11.59 +/- 2.25 0.722% * 0.0494% (0.41 1.0 0.02 0.02) = 0.002% HN GLY 71 - HA MET 126 24.49 +/- 8.16 0.494% * 0.0384% (0.31 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA GLU- 18 10.24 +/- 2.75 0.889% * 0.0171% (0.14 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA LYS+ 44 13.01 +/- 3.46 0.596% * 0.0160% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA MET 126 22.66 +/- 7.70 0.151% * 0.0492% (0.40 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 109 19.44 +/- 4.75 0.145% * 0.0472% (0.39 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 18.91 +/- 5.39 0.513% * 0.0131% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 64 12.55 +/- 1.90 0.279% * 0.0236% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA MET 126 23.33 +/- 6.94 0.108% * 0.0464% (0.38 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 64 26.28 +/- 6.07 0.081% * 0.0564% (0.46 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 12.31 +/- 1.75 0.294% * 0.0137% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 13.38 +/- 3.46 0.409% * 0.0092% (0.08 1.0 0.02 0.18) = 0.000% HN GLY 71 - HA GLU- 64 17.82 +/- 1.85 0.081% * 0.0440% (0.36 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 64 20.13 +/- 2.86 0.067% * 0.0461% (0.38 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 15.88 +/- 2.89 0.132% * 0.0219% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 64 26.83 +/- 6.52 0.054% * 0.0531% (0.44 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 44 14.30 +/- 2.24 0.169% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 16.36 +/- 2.28 0.105% * 0.0206% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA MET 126 25.13 +/- 8.94 0.102% * 0.0207% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 109 22.06 +/- 5.09 0.072% * 0.0254% (0.21 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA LYS+ 44 22.31 +/- 4.10 0.082% * 0.0205% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA LYS+ 44 22.97 +/- 4.06 0.054% * 0.0193% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 22.79 +/- 5.86 0.072% * 0.0071% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1007 (8.07, 4.22, 56.74 ppm): 21 chemical-shift based assignments, quality = 0.249, support = 3.31, residual support = 13.1: O HN LYS+ 110 - HA GLU- 109 2.74 +/- 0.36 70.645% * 96.3853% (0.25 10.0 3.31 13.15) = 99.704% kept HN LYS+ 110 - HA LYS+ 108 6.24 +/- 0.44 7.309% * 2.6584% (0.10 1.0 1.34 0.02) = 0.285% kept HN CYS 121 - HA GLU- 18 15.17 +/- 5.16 1.722% * 0.1056% (0.27 1.0 0.02 0.02) = 0.003% HN VAL 122 - HA GLU- 18 15.66 +/- 5.59 5.567% * 0.0294% (0.08 1.0 0.02 0.02) = 0.002% HN LYS+ 110 - HA GLU- 18 15.36 +/- 2.79 0.636% * 0.1056% (0.27 1.0 0.02 0.02) = 0.001% HN CYS 121 - HA GLU- 109 16.32 +/- 5.45 0.666% * 0.0964% (0.25 1.0 0.02 0.02) = 0.001% HN CYS 121 - HA MET 126 14.62 +/- 2.19 0.702% * 0.0835% (0.22 1.0 0.02 0.02) = 0.001% HN CYS 121 - HA LYS+ 108 16.31 +/- 6.12 0.852% * 0.0398% (0.10 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 56 22.42 +/- 7.29 3.821% * 0.0085% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA MET 126 23.56 +/- 6.59 0.299% * 0.0835% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 109 16.97 +/- 5.96 0.851% * 0.0268% (0.07 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA MET 126 12.83 +/- 1.39 0.849% * 0.0232% (0.06 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 44 21.71 +/- 4.34 0.232% * 0.0581% (0.15 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 108 16.90 +/- 6.40 1.133% * 0.0111% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 64 25.88 +/- 5.54 0.137% * 0.0878% (0.23 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA LYS+ 44 21.81 +/- 3.67 0.199% * 0.0581% (0.15 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 64 27.07 +/- 4.70 0.130% * 0.0878% (0.23 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 56 22.91 +/- 6.87 0.950% * 0.0085% (0.02 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 56 23.79 +/- 7.69 2.904% * 0.0024% (0.01 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 44 22.33 +/- 4.69 0.252% * 0.0162% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 64 27.63 +/- 5.25 0.144% * 0.0244% (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 1009 (7.35, 4.28, 56.67 ppm): 16 chemical-shift based assignments, quality = 0.172, support = 1.02, residual support = 2.14: HE22 GLN 102 - HA GLU- 75 10.98 +/- 2.80 11.935% * 67.6515% (0.16 1.36 2.95) = 72.090% kept HE22 GLN 102 - HA ARG+ 84 9.30 +/- 3.43 14.339% * 12.0700% (0.27 0.14 0.02) = 15.453% kept QE PHE 34 - HA GLU- 75 11.94 +/- 2.40 9.253% * 6.4512% (0.10 0.20 0.02) = 5.330% kept HZ PHE 34 - HA GLU- 75 13.76 +/- 2.53 5.250% * 5.7327% (0.10 0.18 0.02) = 2.687% kept HE22 GLN 102 - HA SER 85 7.96 +/- 2.44 18.120% * 1.1897% (0.19 0.02 0.02) = 1.925% kept HZ2 TRP 51 - HA SER 85 14.28 +/- 5.53 7.837% * 0.7765% (0.12 0.02 0.02) = 0.543% kept QE PHE 34 - HA ARG+ 84 14.95 +/- 2.62 3.934% * 1.1068% (0.18 0.02 0.02) = 0.389% kept HZ PHE 34 - HA ARG+ 84 16.71 +/- 3.42 3.461% * 1.1068% (0.18 0.02 0.02) = 0.342% kept QE PHE 34 - HA SER 85 13.54 +/- 2.34 4.751% * 0.7765% (0.12 0.02 0.02) = 0.329% kept HZ2 TRP 51 - HA ARG+ 84 16.38 +/- 5.56 3.001% * 1.1068% (0.18 0.02 0.02) = 0.297% kept HZ PHE 34 - HA SER 85 15.08 +/- 3.05 3.662% * 0.7765% (0.12 0.02 0.02) = 0.254% kept HZ2 TRP 51 - HA GLU- 75 16.68 +/- 2.82 3.460% * 0.6501% (0.10 0.02 0.02) = 0.201% kept HE22 GLN 102 - HA LYS+ 108 13.49 +/- 2.99 4.655% * 0.2044% (0.03 0.02 0.02) = 0.085% HZ2 TRP 51 - HA LYS+ 108 19.17 +/- 6.29 3.140% * 0.1334% (0.02 0.02 0.02) = 0.037% QE PHE 34 - HA LYS+ 108 18.87 +/- 3.55 1.805% * 0.1334% (0.02 0.02 0.02) = 0.022% HZ PHE 34 - HA LYS+ 108 21.01 +/- 4.19 1.397% * 0.1334% (0.02 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 7 structures by 1.12 A, kept. Not enough quality. Peak unassigned. Peak 1012 (4.80, 4.28, 56.88 ppm): 30 chemical-shift based assignments, quality = 0.321, support = 2.29, residual support = 6.08: HA ASN 89 - HA SER 85 5.66 +/- 0.99 13.172% * 20.4843% (0.20 3.27 11.28) = 32.117% kept HA GLU- 107 - HA LYS+ 108 4.60 +/- 0.21 19.140% * 10.7977% (0.14 2.58 6.78) = 24.599% kept HA LYS+ 113 - HA ARG+ 84 11.25 +/- 4.26 5.901% * 27.0412% (0.69 1.28 2.19) = 18.995% kept HA ASN 89 - HA ARG+ 84 8.46 +/- 1.57 6.066% * 15.1154% (0.22 2.27 3.34) = 10.914% kept HA LYS+ 113 - HA SER 85 9.43 +/- 2.53 4.692% * 16.5616% (0.65 0.83 0.11) = 9.249% kept HA ASN 89 - HA GLU- 75 10.19 +/- 2.42 4.447% * 5.3934% (0.16 1.09 0.12) = 2.855% kept HA GLU- 107 - HA SER 85 11.33 +/- 3.56 4.956% * 0.3359% (0.55 0.02 0.02) = 0.198% kept HA ASN 89 - HA LYS+ 108 12.41 +/- 2.40 1.622% * 0.7288% (0.05 0.47 0.02) = 0.141% kept HA PRO 116 - HA GLU- 75 14.16 +/- 5.13 5.396% * 0.2154% (0.35 0.02 0.02) = 0.138% kept HA GLU- 107 - HA ARG+ 84 12.66 +/- 4.56 3.078% * 0.3571% (0.58 0.02 0.02) = 0.131% kept HA ASP- 115 - HA SER 85 10.45 +/- 2.02 4.455% * 0.1949% (0.32 0.02 0.02) = 0.103% kept HA PRO 116 - HA SER 85 8.91 +/- 1.08 3.024% * 0.2732% (0.45 0.02 0.02) = 0.098% HA LYS+ 113 - HA GLU- 75 14.43 +/- 3.52 1.933% * 0.3129% (0.51 0.02 0.02) = 0.072% HA PRO 116 - HA ARG+ 84 11.02 +/- 1.82 2.060% * 0.2904% (0.47 0.02 0.02) = 0.071% HA GLU- 107 - HA GLU- 75 15.25 +/- 4.37 1.560% * 0.2648% (0.43 0.02 0.02) = 0.049% HA ASP- 115 - HA ARG+ 84 12.47 +/- 2.75 1.957% * 0.2071% (0.34 0.02 0.02) = 0.048% HA MET 97 - HA ARG+ 84 15.74 +/- 3.23 2.586% * 0.1535% (0.25 0.02 0.02) = 0.047% HA MET 97 - HA GLU- 75 10.20 +/- 2.78 3.302% * 0.1138% (0.19 0.02 0.28) = 0.045% HA ASN 89 - HA GLU- 56 19.29 +/- 5.67 1.108% * 0.1720% (0.07 0.08 0.02) = 0.023% HA LYS+ 113 - HA GLU- 56 18.25 +/- 4.94 1.290% * 0.1291% (0.21 0.02 0.02) = 0.020% HA ASP- 115 - HA GLU- 75 14.96 +/- 4.14 1.049% * 0.1537% (0.25 0.02 0.02) = 0.019% HA MET 97 - HA SER 85 15.12 +/- 2.65 1.104% * 0.1444% (0.24 0.02 0.02) = 0.019% HA LYS+ 113 - HA LYS+ 108 13.11 +/- 2.17 1.159% * 0.0987% (0.16 0.02 0.02) = 0.014% HA PRO 116 - HA LYS+ 108 15.57 +/- 4.09 1.179% * 0.0680% (0.11 0.02 0.02) = 0.010% HA MET 97 - HA LYS+ 108 20.95 +/- 5.03 1.506% * 0.0359% (0.06 0.02 0.02) = 0.006% HA GLU- 107 - HA GLU- 56 24.27 +/- 6.08 0.444% * 0.1093% (0.18 0.02 0.02) = 0.006% HA PRO 116 - HA GLU- 56 18.49 +/- 4.04 0.484% * 0.0889% (0.14 0.02 0.02) = 0.005% HA ASP- 115 - HA GLU- 56 17.52 +/- 4.07 0.590% * 0.0634% (0.10 0.02 0.02) = 0.004% HA ASP- 115 - HA LYS+ 108 17.36 +/- 3.30 0.505% * 0.0485% (0.08 0.02 0.02) = 0.003% HA MET 97 - HA GLU- 56 21.69 +/- 3.79 0.236% * 0.0470% (0.08 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1014 (4.44, 4.25, 56.86 ppm): 84 chemical-shift based assignments, quality = 0.186, support = 2.48, residual support = 6.2: O HA PRO 86 - HA SER 85 4.40 +/- 0.08 6.835% * 16.1007% (0.06 10.0 1.00 1.50 2.64) = 31.690% kept HA ASN 89 - HA SER 85 5.66 +/- 0.99 4.734% * 13.7779% (0.22 1.0 1.00 3.27 11.28) = 18.781% kept HA ASN 89 - HA GLU- 18 7.27 +/- 3.08 6.304% * 8.5207% (0.08 1.0 1.00 5.22 16.25) = 15.467% kept HA VAL 73 - HA GLU- 75 6.77 +/- 0.63 1.971% * 21.3374% (0.49 1.0 1.00 2.24 1.55) = 12.113% kept HA ASN 89 - HA ARG+ 84 8.46 +/- 1.57 2.228% * 13.3131% (0.30 1.0 1.00 2.27 3.34) = 8.541% kept HA ASN 89 - HA GLU- 75 10.19 +/- 2.42 1.588% * 9.0643% (0.43 1.0 1.00 1.09 0.12) = 4.145% kept HA VAL 73 - HA GLU- 18 8.15 +/- 2.91 4.164% * 2.3865% (0.10 1.0 1.00 1.27 0.17) = 2.861% kept HA ILE 101 - HA GLU- 75 5.93 +/- 1.47 4.703% * 1.3043% (0.15 1.0 1.00 0.43 13.23) = 1.766% kept HA ILE 101 - HA GLU- 18 8.62 +/- 3.75 4.400% * 0.8694% (0.03 1.0 1.00 1.47 1.53) = 1.101% kept HA ASN 89 - HA LYS+ 108 12.41 +/- 2.40 0.489% * 4.4712% (0.49 1.0 1.00 0.47 0.02) = 0.630% kept HA PRO 86 - HA ARG+ 84 6.73 +/- 0.39 1.977% * 1.0144% (0.08 1.0 1.00 0.68 0.40) = 0.578% kept HA LYS+ 111 - HA GLU- 109 6.89 +/- 0.84 2.104% * 0.7918% (0.12 1.0 1.00 0.34 0.02) = 0.480% kept HA ILE 100 - HA GLU- 75 7.52 +/- 1.87 3.774% * 0.2225% (0.14 1.0 1.00 0.08 0.02) = 0.242% kept HA VAL 99 - HA GLU- 75 7.90 +/- 3.20 4.764% * 0.1365% (0.35 1.0 1.00 0.02 0.35) = 0.187% kept HA LYS+ 111 - HA ARG+ 84 12.43 +/- 4.83 3.118% * 0.1643% (0.42 1.0 1.00 0.02 0.02) = 0.148% kept HA ILE 101 - HA SER 85 8.77 +/- 2.48 2.190% * 0.2171% (0.08 1.0 1.00 0.14 0.02) = 0.137% kept HA LYS+ 111 - HA GLU- 56 21.15 +/- 6.82 3.032% * 0.1487% (0.38 1.0 1.00 0.02 0.02) = 0.130% kept HA ILE 100 - HA GLU- 18 9.40 +/- 3.22 1.748% * 0.1961% (0.03 1.0 1.00 0.37 0.02) = 0.099% HA LYS+ 66 - HA LYS+ 108 22.97 +/- 6.18 1.495% * 0.1461% (0.38 1.0 1.00 0.02 0.02) = 0.063% HA LYS+ 111 - HA LYS+ 108 9.50 +/- 1.16 0.788% * 0.2679% (0.69 1.0 1.00 0.02 0.02) = 0.061% HA CYS 121 - HA ARG+ 84 13.59 +/- 5.63 2.085% * 0.0964% (0.25 1.0 1.00 0.02 0.02) = 0.058% HA CYS 121 - HA SER 85 12.42 +/- 5.04 2.239% * 0.0693% (0.18 1.0 1.00 0.02 0.02) = 0.045% HA LYS+ 111 - HA GLU- 75 16.56 +/- 4.28 0.556% * 0.2326% (0.60 1.0 1.00 0.02 0.02) = 0.037% HA ASN 89 - HA GLU- 56 19.29 +/- 5.67 0.288% * 0.4480% (0.27 1.0 1.00 0.08 0.02) = 0.037% HB THR 24 - HA ARG+ 84 17.97 +/- 6.15 0.756% * 0.1669% (0.43 1.0 1.00 0.02 0.02) = 0.036% HA VAL 73 - HA ARG+ 84 10.89 +/- 2.72 0.837% * 0.1345% (0.35 1.0 1.00 0.02 0.02) = 0.032% HA VAL 73 - HA SER 85 10.19 +/- 2.01 1.041% * 0.0966% (0.25 1.0 1.00 0.02 0.02) = 0.029% HB THR 24 - HA GLU- 56 15.26 +/- 4.37 0.666% * 0.1510% (0.39 1.0 1.00 0.02 0.02) = 0.029% HA LYS+ 111 - HA SER 85 11.12 +/- 3.14 0.788% * 0.1181% (0.30 1.0 1.00 0.02 0.02) = 0.027% HA LYS+ 66 - HA GLU- 75 15.29 +/- 4.18 0.721% * 0.1268% (0.33 1.0 1.00 0.02 0.02) = 0.026% HA CYS 121 - HA GLU- 75 16.81 +/- 7.74 0.642% * 0.1365% (0.35 1.0 1.00 0.02 0.02) = 0.025% T HA VAL 73 - HA GLU- 109 16.36 +/- 3.14 0.226% * 0.3819% (0.10 1.0 10.00 0.02 0.02) = 0.025% HA VAL 99 - HA ARG+ 84 13.13 +/- 3.90 0.867% * 0.0964% (0.25 1.0 1.00 0.02 0.02) = 0.024% HA VAL 73 - HA LYS+ 108 16.11 +/- 3.47 0.368% * 0.2193% (0.56 1.0 1.00 0.02 0.02) = 0.023% HA GLU- 50 - HA GLU- 56 10.27 +/- 2.59 1.195% * 0.0633% (0.16 1.0 1.00 0.02 0.02) = 0.022% HA ILE 101 - HA ARG+ 84 9.24 +/- 2.57 1.681% * 0.0425% (0.11 1.0 1.00 0.02 0.02) = 0.021% HB THR 24 - HA LYS+ 108 21.86 +/- 6.49 0.259% * 0.2721% (0.70 1.0 1.00 0.02 0.02) = 0.020% HA VAL 99 - HA GLU- 18 10.49 +/- 3.25 2.298% * 0.0268% (0.07 1.0 1.00 0.02 0.02) = 0.018% HA ILE 100 - HA SER 85 11.10 +/- 3.26 2.229% * 0.0272% (0.07 1.0 1.00 0.02 0.02) = 0.017% HA PRO 86 - HA GLU- 75 12.13 +/- 3.47 1.414% * 0.0422% (0.11 1.0 1.00 0.02 0.02) = 0.017% HB THR 24 - HA SER 85 16.80 +/- 5.23 0.491% * 0.1199% (0.31 1.0 1.00 0.02 0.02) = 0.017% HA CYS 121 - HA LYS+ 108 16.91 +/- 6.52 0.354% * 0.1572% (0.40 1.0 1.00 0.02 0.02) = 0.016% HA CYS 121 - HA GLU- 18 15.45 +/- 5.31 1.814% * 0.0268% (0.07 1.0 1.00 0.02 0.02) = 0.014% HA ILE 100 - HA ARG+ 84 11.32 +/- 3.72 1.090% * 0.0379% (0.10 1.0 1.00 0.02 0.02) = 0.012% HA LYS+ 66 - HA GLU- 56 13.96 +/- 3.18 0.457% * 0.0811% (0.21 1.0 1.00 0.02 0.02) = 0.011% HB THR 24 - HA GLU- 75 18.38 +/- 3.02 0.136% * 0.2362% (0.61 1.0 1.00 0.02 0.02) = 0.009% HA ASN 89 - HA GLU- 109 12.05 +/- 2.88 0.855% * 0.0333% (0.09 1.0 1.00 0.02 0.18) = 0.008% HA PRO 86 - HA LYS+ 108 13.37 +/- 4.00 0.562% * 0.0486% (0.12 1.0 1.00 0.02 0.02) = 0.008% HA THR 24 - HA GLU- 56 15.11 +/- 4.05 0.615% * 0.0428% (0.11 1.0 1.00 0.02 0.02) = 0.008% HA VAL 99 - HA SER 85 13.17 +/- 3.08 0.369% * 0.0693% (0.18 1.0 1.00 0.02 0.02) = 0.007% HA LYS+ 66 - HA ARG+ 84 19.39 +/- 4.85 0.274% * 0.0896% (0.23 1.0 1.00 0.02 0.02) = 0.007% HA THR 24 - HA LYS+ 108 21.95 +/- 6.03 0.283% * 0.0772% (0.20 1.0 1.00 0.02 0.02) = 0.006% HA CYS 121 - HA GLU- 56 23.45 +/- 7.51 0.203% * 0.0872% (0.22 1.0 1.00 0.02 0.02) = 0.005% HA VAL 99 - HA LYS+ 108 20.00 +/- 3.24 0.109% * 0.1572% (0.40 1.0 1.00 0.02 0.02) = 0.005% HA GLU- 50 - HA GLU- 18 13.51 +/- 4.32 0.833% * 0.0195% (0.05 1.0 1.00 0.02 0.18) = 0.005% HA PRO 86 - HA GLU- 109 11.77 +/- 4.32 1.886% * 0.0085% (0.02 1.0 1.00 0.02 0.02) = 0.005% HA GLU- 50 - HA LYS+ 108 22.28 +/- 6.87 0.134% * 0.1141% (0.29 1.0 1.00 0.02 0.02) = 0.004% HA THR 24 - HA ARG+ 84 17.62 +/- 5.55 0.312% * 0.0473% (0.12 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 50 - HA GLU- 75 18.22 +/- 2.96 0.145% * 0.0991% (0.25 1.0 1.00 0.02 0.02) = 0.004% HA ILE 101 - HA LYS+ 108 15.92 +/- 2.10 0.200% * 0.0692% (0.18 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 50 - HA SER 85 17.63 +/- 5.63 0.268% * 0.0503% (0.13 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 66 - HA GLU- 18 13.17 +/- 2.85 0.529% * 0.0249% (0.06 1.0 1.00 0.02 0.02) = 0.004% HA THR 24 - HA GLU- 75 17.59 +/- 3.19 0.173% * 0.0670% (0.17 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 111 - HA GLU- 18 15.29 +/- 3.40 0.254% * 0.0457% (0.12 1.0 1.00 0.02 0.02) = 0.003% HA VAL 73 - HA GLU- 56 21.34 +/- 3.82 0.093% * 0.1217% (0.31 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 50 - HA ARG+ 84 19.87 +/- 5.64 0.160% * 0.0700% (0.18 1.0 1.00 0.02 0.02) = 0.003% HA VAL 99 - HA GLU- 56 20.76 +/- 4.13 0.124% * 0.0872% (0.22 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 66 - HA SER 85 17.98 +/- 3.84 0.159% * 0.0644% (0.17 1.0 1.00 0.02 0.02) = 0.003% HA THR 24 - HA SER 85 16.41 +/- 4.68 0.299% * 0.0340% (0.09 1.0 1.00 0.02 0.02) = 0.003% HB THR 24 - HA GLU- 18 16.97 +/- 3.05 0.185% * 0.0465% (0.12 1.0 1.00 0.02 0.02) = 0.002% HB THR 24 - HA GLU- 109 20.23 +/- 6.27 0.178% * 0.0474% (0.12 1.0 1.00 0.02 0.02) = 0.002% HA PRO 86 - HA GLU- 18 11.01 +/- 3.25 0.894% * 0.0083% (0.02 1.0 1.00 0.02 0.02) = 0.002% HA ILE 100 - HA LYS+ 108 18.17 +/- 2.33 0.119% * 0.0618% (0.16 1.0 1.00 0.02 0.02) = 0.002% HA CYS 121 - HA GLU- 109 16.95 +/- 5.91 0.250% * 0.0274% (0.07 1.0 1.00 0.02 0.02) = 0.002% HA ILE 100 - HA GLU- 56 19.35 +/- 3.96 0.181% * 0.0343% (0.09 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 66 - HA GLU- 109 22.86 +/- 5.67 0.233% * 0.0254% (0.07 1.0 1.00 0.02 0.02) = 0.002% HA ILE 101 - HA GLU- 56 19.56 +/- 4.15 0.136% * 0.0384% (0.10 1.0 1.00 0.02 0.02) = 0.002% HA PRO 86 - HA GLU- 56 19.80 +/- 4.97 0.133% * 0.0270% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA VAL 99 - HA GLU- 109 19.67 +/- 3.41 0.121% * 0.0274% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA ILE 101 - HA GLU- 109 15.31 +/- 2.50 0.229% * 0.0121% (0.03 1.0 1.00 0.02 0.02) = 0.001% HA THR 24 - HA GLU- 18 16.11 +/- 2.73 0.201% * 0.0132% (0.03 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 50 - HA GLU- 109 21.52 +/- 6.15 0.130% * 0.0199% (0.05 1.0 1.00 0.02 0.02) = 0.001% HA THR 24 - HA GLU- 109 20.41 +/- 5.72 0.139% * 0.0134% (0.03 1.0 1.00 0.02 0.02) = 0.001% HA ILE 100 - HA GLU- 109 17.65 +/- 2.61 0.126% * 0.0108% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1021 (4.26, 4.26, 56.70 ppm): 4 diagonal assignments: HA GLU- 75 - HA GLU- 75 (0.42) kept HA ARG+ 84 - HA ARG+ 84 (0.39) kept HA SER 85 - HA SER 85 (0.22) kept HA LYS+ 108 - HA LYS+ 108 (0.12) kept Peak 1032 (4.22, 4.21, 56.84 ppm): 5 diagonal assignments: HA GLU- 109 - HA GLU- 109 (0.43) kept HA GLU- 18 - HA GLU- 18 (0.12) kept HA GLU- 64 - HA GLU- 64 (0.11) kept HA LYS+ 108 - HA LYS+ 108 (0.04) kept HA LYS+ 44 - HA LYS+ 44 (0.03) kept Peak 1051 (1.99, 4.25, 56.88 ppm): 72 chemical-shift based assignments, quality = 0.508, support = 3.35, residual support = 31.9: O HB2 LYS+ 108 - HA LYS+ 108 2.86 +/- 0.09 12.601% * 68.0321% (0.65 10.0 1.00 3.57 29.91) = 71.525% kept O T HB3 GLU- 75 - HA GLU- 75 2.80 +/- 0.16 13.627% * 18.2456% (0.17 10.0 10.00 2.96 37.21) = 20.745% kept O HB2 GLU- 18 - HA GLU- 18 2.60 +/- 0.29 17.092% * 3.8694% (0.04 10.0 1.00 2.13 50.07) = 5.518% kept HG2 PRO 86 - HA SER 85 4.46 +/- 0.37 3.451% * 6.8308% (0.39 1.0 1.00 3.35 2.64) = 1.967% kept HG2 GLU- 64 - HA GLU- 56 11.24 +/- 4.23 1.551% * 1.1802% (0.23 1.0 1.00 0.99 1.43) = 0.153% kept HG3 PRO 104 - HA SER 85 6.22 +/- 1.70 5.837% * 0.0231% (0.22 1.0 1.00 0.02 0.02) = 0.011% HG3 PRO 104 - HA ARG+ 84 8.35 +/- 2.30 3.429% * 0.0295% (0.28 1.0 1.00 0.02 0.02) = 0.008% HG2 PRO 86 - HA LYS+ 108 12.56 +/- 4.11 1.197% * 0.0551% (0.52 1.0 1.00 0.02 0.02) = 0.005% HB2 GLU- 18 - HA GLU- 75 11.05 +/- 3.73 1.330% * 0.0463% (0.44 1.0 1.00 0.02 0.02) = 0.005% HG3 PRO 104 - HA GLU- 75 8.80 +/- 2.85 1.651% * 0.0362% (0.34 1.0 1.00 0.02 0.96) = 0.005% HB2 LYS+ 108 - HA SER 85 12.88 +/- 3.62 1.138% * 0.0504% (0.48 1.0 1.00 0.02 0.02) = 0.005% HB VAL 105 - HA GLU- 75 11.12 +/- 3.81 1.019% * 0.0534% (0.51 1.0 1.00 0.02 0.02) = 0.005% HB VAL 105 - HA ARG+ 84 9.47 +/- 3.05 1.013% * 0.0435% (0.41 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 116 - HA SER 85 6.96 +/- 1.47 2.435% * 0.0173% (0.16 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 86 - HA ARG+ 84 7.74 +/- 0.91 0.783% * 0.0521% (0.49 1.0 1.00 0.02 0.40) = 0.003% HG2 PRO 116 - HA ARG+ 84 9.45 +/- 2.64 1.700% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HA SER 85 7.89 +/- 2.25 1.082% * 0.0341% (0.32 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HA LYS+ 108 9.41 +/- 1.65 0.696% * 0.0460% (0.44 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 86 - HA GLU- 75 11.72 +/- 3.70 0.473% * 0.0639% (0.61 1.0 1.00 0.02 0.02) = 0.003% HG3 PRO 104 - HA GLU- 18 7.25 +/- 3.16 6.722% * 0.0030% (0.03 1.0 1.00 0.02 0.75) = 0.002% HB2 GLU- 18 - HA SER 85 10.49 +/- 3.09 0.668% * 0.0296% (0.28 1.0 1.00 0.02 0.02) = 0.002% T HB3 GLU- 75 - HA GLU- 18 10.03 +/- 3.58 1.254% * 0.0152% (0.01 1.0 10.00 0.02 0.02) = 0.002% HB2 LYS+ 108 - HA ARG+ 84 14.02 +/- 4.62 0.294% * 0.0644% (0.61 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 112 - HA ARG+ 84 11.54 +/- 4.58 0.846% * 0.0200% (0.19 1.0 1.00 0.02 0.27) = 0.001% HB2 PRO 112 - HA ARG+ 84 11.61 +/- 4.20 1.002% * 0.0160% (0.15 1.0 1.00 0.02 0.27) = 0.001% HB3 PRO 112 - HA SER 85 9.62 +/- 3.44 0.931% * 0.0156% (0.15 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA LYS+ 108 17.52 +/- 3.47 0.090% * 0.1573% (0.15 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA ARG+ 84 12.27 +/- 3.39 0.304% * 0.0378% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HA SER 85 9.69 +/- 2.85 0.828% * 0.0125% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HA ARG+ 84 10.61 +/- 2.69 0.554% * 0.0149% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HA SER 85 10.73 +/- 2.59 0.675% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 75 17.37 +/- 4.00 0.099% * 0.0789% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA LYS+ 108 11.95 +/- 2.23 0.362% * 0.0211% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HA GLU- 75 15.02 +/- 4.27 0.356% * 0.0196% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 56 24.92 +/- 7.42 0.145% * 0.0479% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA GLU- 75 13.35 +/- 3.44 0.254% * 0.0272% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA LYS+ 108 13.12 +/- 2.17 0.199% * 0.0312% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA GLU- 75 14.86 +/- 4.51 0.239% * 0.0245% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 75 16.32 +/- 4.02 0.425% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 18 8.05 +/- 2.21 5.075% * 0.0011% (0.01 1.0 1.00 0.02 0.20) = 0.000% HB VAL 105 - HA GLU- 56 22.33 +/- 6.64 0.163% * 0.0324% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA LYS+ 108 14.36 +/- 3.88 0.226% * 0.0234% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA LYS+ 108 12.31 +/- 2.29 0.295% * 0.0169% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 21.95 +/- 4.19 0.044% * 0.1108% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA LYS+ 108 16.91 +/- 3.39 0.108% * 0.0399% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 75 12.31 +/- 2.81 0.309% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 56 19.36 +/- 4.85 0.087% * 0.0388% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 75 20.41 +/- 4.39 0.077% * 0.0395% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 18 9.99 +/- 2.62 0.534% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA ARG+ 84 15.65 +/- 4.15 0.223% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 56 18.63 +/- 5.04 0.163% * 0.0149% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 26.59 +/- 7.07 0.066% * 0.0340% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 56 19.09 +/- 4.99 0.078% * 0.0281% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 18 10.95 +/- 3.16 0.951% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 85 14.09 +/- 3.81 0.218% * 0.0087% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 56 18.70 +/- 4.81 0.156% * 0.0119% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 56 18.56 +/- 4.82 0.109% * 0.0165% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 18 10.88 +/- 3.00 0.394% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 20.53 +/- 5.11 0.076% * 0.0220% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 56 17.15 +/- 3.78 0.141% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 18 13.15 +/- 4.35 0.525% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA ARG+ 84 23.84 +/- 4.64 0.032% * 0.0322% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 18 13.30 +/- 4.48 0.600% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 56 15.58 +/- 3.39 0.109% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA SER 85 22.37 +/- 3.41 0.031% * 0.0252% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 17.01 +/- 3.66 0.113% * 0.0066% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA LYS+ 108 24.27 +/- 5.01 0.057% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ARG+ 84 20.44 +/- 3.75 0.056% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 108 20.51 +/- 3.55 0.050% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 18 13.28 +/- 2.76 0.457% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA SER 85 18.81 +/- 2.88 0.060% * 0.0087% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 18 18.21 +/- 2.61 0.063% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1052 (1.96, 4.22, 56.81 ppm): 70 chemical-shift based assignments, quality = 0.424, support = 3.04, residual support = 25.5: O HB3 GLU- 109 - HA GLU- 109 2.76 +/- 0.26 23.228% * 81.0274% (0.46 10.0 1.00 3.00 25.44) = 90.989% kept O HB2 LYS+ 108 - HA LYS+ 108 2.86 +/- 0.09 21.174% * 7.1872% (0.04 10.0 1.00 3.57 29.91) = 7.357% kept HB3 GLU- 109 - HA LYS+ 108 5.18 +/- 0.44 3.944% * 5.7862% (0.21 1.0 1.00 3.19 6.63) = 1.103% kept HB3 LYS+ 55 - HA GLU- 56 4.78 +/- 0.56 4.948% * 1.1046% (0.04 1.0 1.00 3.33 18.21) = 0.264% kept HB2 LYS+ 108 - HA GLU- 109 5.57 +/- 0.45 3.042% * 1.3286% (0.09 1.0 1.00 1.65 6.63) = 0.195% kept T HB2 GLU- 75 - HA GLU- 18 11.03 +/- 3.76 2.175% * 0.2035% (0.12 1.0 10.00 0.02 0.02) = 0.021% HG3 PRO 104 - HA GLU- 18 7.25 +/- 3.16 10.114% * 0.0250% (0.14 1.0 1.00 0.02 0.75) = 0.012% HB3 LYS+ 55 - HA GLU- 64 11.99 +/- 4.39 2.566% * 0.0461% (0.26 1.0 1.00 0.02 0.02) = 0.006% HG2 PRO 112 - HA GLU- 109 8.47 +/- 2.53 3.831% * 0.0251% (0.14 1.0 1.00 0.02 0.02) = 0.005% T HB2 GLU- 75 - HA GLU- 64 20.67 +/- 5.69 0.279% * 0.3342% (0.19 1.0 10.00 0.02 0.02) = 0.005% T HB3 LYS+ 55 - HA LYS+ 44 12.97 +/- 2.94 0.402% * 0.2047% (0.12 1.0 10.00 0.02 0.02) = 0.004% T HB2 GLU- 75 - HA GLU- 109 17.77 +/- 3.42 0.134% * 0.4273% (0.24 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 31 - HA GLU- 18 8.52 +/- 1.89 1.848% * 0.0296% (0.17 1.0 1.00 0.02 0.20) = 0.003% HB VAL 122 - HA LYS+ 108 16.98 +/- 6.83 1.494% * 0.0363% (0.21 1.0 1.00 0.02 0.02) = 0.003% HG3 PRO 116 - HA GLU- 109 12.42 +/- 3.39 0.665% * 0.0796% (0.45 1.0 1.00 0.02 0.02) = 0.003% HB VAL 122 - HA GLU- 109 17.03 +/- 6.46 0.624% * 0.0812% (0.46 1.0 1.00 0.02 0.02) = 0.002% HB VAL 122 - HA GLU- 18 16.16 +/- 5.88 1.259% * 0.0387% (0.22 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 31 - HA LYS+ 44 7.80 +/- 2.12 2.246% * 0.0215% (0.12 1.0 1.00 0.02 1.20) = 0.002% T HB2 GLU- 75 - HA LYS+ 44 15.52 +/- 3.47 0.288% * 0.1483% (0.08 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 116 - HA GLU- 18 10.32 +/- 2.96 1.097% * 0.0379% (0.22 1.0 1.00 0.02 0.02) = 0.002% T HB2 GLU- 75 - HA MET 126 23.19 +/- 8.79 0.147% * 0.2674% (0.15 1.0 10.00 0.02 0.02) = 0.002% T HB VAL 122 - HA LYS+ 44 22.71 +/- 4.64 0.097% * 0.2819% (0.16 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 31 - HA GLU- 64 14.01 +/- 3.13 0.405% * 0.0486% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - HA GLU- 109 12.54 +/- 4.02 0.962% * 0.0202% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 109 13.17 +/- 2.42 0.306% * 0.0525% (0.30 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA LYS+ 108 10.84 +/- 2.77 1.315% * 0.0112% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HA MET 126 12.65 +/- 1.40 0.285% * 0.0508% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HA GLU- 56 24.30 +/- 7.91 1.529% * 0.0091% (0.05 1.0 1.00 0.02 0.02) = 0.001% T HB2 PRO 116 - HA LYS+ 44 17.26 +/- 3.38 0.196% * 0.0703% (0.04 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HA MET 126 26.18 +/- 9.23 0.314% * 0.0369% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA LYS+ 108 14.25 +/- 3.54 0.323% * 0.0356% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA MET 126 23.44 +/- 7.41 0.225% * 0.0507% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA GLU- 56 23.40 +/- 7.78 1.201% * 0.0091% (0.05 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA LYS+ 44 16.41 +/- 3.53 0.373% * 0.0276% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 109 22.80 +/- 6.58 0.168% * 0.0590% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 18 11.07 +/- 3.40 0.814% * 0.0096% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA MET 126 20.14 +/- 4.92 0.155% * 0.0498% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.12 +/- 2.17 0.324% * 0.0235% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 18 13.84 +/- 4.39 0.616% * 0.0119% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 109 19.86 +/- 3.64 0.102% * 0.0621% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 18 16.05 +/- 2.63 0.162% * 0.0386% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA MET 126 20.78 +/- 6.53 0.175% * 0.0329% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 18 16.95 +/- 4.38 0.203% * 0.0281% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA MET 126 22.62 +/- 6.89 0.353% * 0.0157% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA LYS+ 108 14.31 +/- 4.20 0.496% * 0.0091% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LYS+ 108 23.76 +/- 7.19 0.163% * 0.0264% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 64 22.03 +/- 3.32 0.060% * 0.0623% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 56 16.01 +/- 3.53 0.530% * 0.0070% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA MET 126 24.36 +/- 7.71 0.092% * 0.0388% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA LYS+ 108 17.74 +/- 3.90 0.178% * 0.0191% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 44 15.23 +/- 2.69 0.185% * 0.0182% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 64 26.38 +/- 6.18 0.047% * 0.0634% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 64 21.03 +/- 2.97 0.070% * 0.0411% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA MET 126 19.90 +/- 5.01 0.203% * 0.0127% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 64 27.93 +/- 5.43 0.040% * 0.0635% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA LYS+ 108 20.27 +/- 3.80 0.091% * 0.0278% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA LYS+ 44 22.49 +/- 3.99 0.056% * 0.0281% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 17.01 +/- 3.66 0.170% * 0.0077% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 23.12 +/- 4.40 0.064% * 0.0196% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA MET 126 23.95 +/- 7.73 0.115% * 0.0101% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 64 22.62 +/- 3.75 0.072% * 0.0158% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 56 18.29 +/- 4.45 0.126% * 0.0089% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 19.51 +/- 5.31 0.358% * 0.0028% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 64 27.07 +/- 6.82 0.075% * 0.0126% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 44 19.34 +/- 3.47 0.091% * 0.0087% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 20.53 +/- 5.11 0.109% * 0.0059% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA LYS+ 44 23.37 +/- 4.86 0.109% * 0.0056% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA GLU- 56 22.73 +/- 4.53 0.077% * 0.0048% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 24.92 +/- 7.42 0.198% * 0.0018% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 56 18.68 +/- 4.33 0.117% * 0.0023% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.40, 4.21, 56.79 ppm): 72 chemical-shift based assignments, quality = 0.0702, support = 3.68, residual support = 24.5: O T HG3 LYS+ 108 - HA LYS+ 108 2.65 +/- 0.56 28.006% * 29.2220% (0.05 10.0 10.00 4.01 29.91) = 74.559% kept HG3 LYS+ 108 - HA GLU- 109 5.44 +/- 1.17 8.438% * 11.2785% (0.17 1.0 1.00 2.37 6.63) = 8.670% kept HD3 LYS+ 44 - HA LYS+ 44 4.27 +/- 0.49 9.519% * 8.6064% (0.07 1.0 1.00 4.72 19.39) = 7.464% kept T QG2 THR 38 - HA LYS+ 44 8.02 +/- 1.43 1.359% * 22.1760% (0.14 1.0 10.00 0.57 0.02) = 2.745% kept HG LEU 74 - HA GLU- 18 7.15 +/- 2.41 3.011% * 7.8158% (0.09 1.0 1.00 3.08 9.11) = 2.144% kept HD3 LYS+ 20 - HA LYS+ 44 9.90 +/- 2.81 7.076% * 2.5950% (0.17 1.0 1.00 0.56 0.21) = 1.673% kept HG LEU 74 - HA LYS+ 44 11.51 +/- 3.51 2.155% * 6.1496% (0.08 1.0 1.00 2.93 1.29) = 1.207% kept HB2 LYS+ 20 - HA LYS+ 44 8.82 +/- 2.74 2.470% * 1.9853% (0.08 1.0 1.00 0.91 0.21) = 0.447% kept HB3 LYS+ 20 - HA LYS+ 44 8.50 +/- 2.57 2.951% * 0.8729% (0.03 1.0 1.00 0.91 0.21) = 0.235% kept HG LEU 74 - HA MET 126 21.57 +/- 8.30 1.695% * 1.2340% (0.16 1.0 1.00 0.28 0.02) = 0.191% kept T QG2 THR 39 - HA LYS+ 44 7.75 +/- 1.73 5.626% * 0.3649% (0.07 1.0 10.00 0.02 0.02) = 0.187% kept QB ALA 42 - HA LYS+ 44 6.29 +/- 0.24 2.312% * 0.7836% (0.15 1.0 1.00 0.19 0.02) = 0.165% kept HB2 LYS+ 20 - HA GLU- 18 6.81 +/- 1.32 2.792% * 0.5128% (0.10 1.0 1.00 0.19 0.02) = 0.130% kept T QB ALA 37 - HA LYS+ 44 12.17 +/- 1.48 0.318% * 0.7786% (0.14 1.0 10.00 0.02 0.02) = 0.023% HD3 LYS+ 20 - HA GLU- 18 8.11 +/- 1.82 1.705% * 0.1114% (0.20 1.0 1.00 0.02 0.02) = 0.017% QG2 THR 38 - HA MET 126 21.83 +/- 7.46 1.100% * 0.1665% (0.30 1.0 1.00 0.02 0.02) = 0.017% QB ALA 37 - HA MET 126 24.39 +/- 7.63 0.846% * 0.1665% (0.30 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 38 - HA GLU- 18 9.62 +/- 2.26 1.215% * 0.0943% (0.17 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 20 - HA GLU- 64 16.20 +/- 4.18 0.485% * 0.2216% (0.40 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 113 - HA MET 126 22.61 +/- 7.37 2.734% * 0.0321% (0.06 1.0 1.00 0.02 0.02) = 0.008% QB ALA 42 - HA GLU- 64 12.72 +/- 2.06 0.292% * 0.2032% (0.37 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 20 - HA GLU- 18 7.36 +/- 1.17 2.405% * 0.0233% (0.04 1.0 1.00 0.02 0.02) = 0.005% QB ALA 42 - HA GLU- 18 11.47 +/- 1.58 0.543% * 0.1022% (0.19 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 44 - HA GLU- 64 13.84 +/- 4.26 0.564% * 0.0879% (0.16 1.0 1.00 0.02 0.02) = 0.005% QB ALA 37 - HA GLU- 18 13.00 +/- 2.44 0.456% * 0.0943% (0.17 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 38 - HA GLU- 64 15.45 +/- 2.65 0.227% * 0.1876% (0.34 1.0 1.00 0.02 0.02) = 0.004% QB ALA 42 - HA MET 126 22.25 +/- 6.73 0.224% * 0.1804% (0.33 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 20 - HA GLU- 109 18.36 +/- 2.44 0.151% * 0.2401% (0.43 1.0 1.00 0.02 0.02) = 0.003% T HG3 LYS+ 108 - HA LYS+ 44 24.39 +/- 4.81 0.092% * 0.3649% (0.07 1.0 10.00 0.02 0.02) = 0.003% HB2 LYS+ 20 - HA MET 126 22.40 +/- 8.01 0.331% * 0.0932% (0.17 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 113 - HA GLU- 18 13.64 +/- 4.88 1.696% * 0.0182% (0.03 1.0 1.00 0.02 1.11) = 0.003% HD3 LYS+ 20 - HA MET 126 22.93 +/- 7.55 0.156% * 0.1967% (0.36 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 44 - HA GLU- 18 14.38 +/- 3.14 0.613% * 0.0442% (0.08 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 39 - HA GLU- 18 12.31 +/- 2.37 0.518% * 0.0442% (0.08 1.0 1.00 0.02 0.02) = 0.002% HG LEU 74 - HA GLU- 109 16.09 +/- 2.66 0.208% * 0.1095% (0.20 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA GLU- 64 15.97 +/- 3.03 0.206% * 0.1050% (0.19 1.0 1.00 0.02 0.02) = 0.002% HG LEU 74 - HA GLU- 64 17.81 +/- 4.06 0.202% * 0.1010% (0.18 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 113 - HA GLU- 109 12.48 +/- 3.06 0.492% * 0.0392% (0.07 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 39 - HA GLU- 64 14.22 +/- 2.61 0.216% * 0.0879% (0.16 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA GLU- 109 18.16 +/- 2.44 0.151% * 0.1138% (0.21 1.0 1.00 0.02 0.02) = 0.002% QB ALA 42 - HA GLU- 109 20.82 +/- 3.22 0.075% * 0.2201% (0.40 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 38 - HA GLU- 109 19.98 +/- 2.78 0.074% * 0.2032% (0.37 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 39 - HA MET 126 23.24 +/- 6.91 0.190% * 0.0781% (0.14 1.0 1.00 0.02 0.02) = 0.001% QB ALA 37 - HA GLU- 64 19.69 +/- 2.88 0.078% * 0.1876% (0.34 1.0 1.00 0.02 0.02) = 0.001% T HG2 LYS+ 78 - HA LYS+ 44 21.85 +/- 3.52 0.067% * 0.2165% (0.04 1.0 10.00 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA LYS+ 108 19.13 +/- 3.04 0.185% * 0.0737% (0.13 1.0 1.00 0.02 0.02) = 0.001% QB ALA 37 - HA GLU- 109 22.74 +/- 3.52 0.066% * 0.2032% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA GLU- 18 17.74 +/- 3.66 0.258% * 0.0442% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA GLU- 64 15.66 +/- 2.88 0.215% * 0.0464% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 20 - HA LYS+ 108 18.77 +/- 3.18 0.278% * 0.0349% (0.06 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA MET 126 24.13 +/- 7.28 0.124% * 0.0781% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA GLU- 64 28.06 +/- 7.14 0.109% * 0.0879% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG LEU 74 - HA LYS+ 108 16.40 +/- 3.15 0.260% * 0.0336% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA MET 126 22.65 +/- 8.01 0.211% * 0.0412% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA MET 126 24.39 +/-10.74 0.181% * 0.0463% (0.08 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA GLU- 109 18.92 +/- 5.11 0.147% * 0.0565% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA GLU- 109 18.46 +/- 2.73 0.158% * 0.0502% (0.09 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA GLU- 64 26.03 +/- 7.22 0.139% * 0.0522% (0.09 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - HA LYS+ 108 20.71 +/- 3.70 0.105% * 0.0675% (0.12 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 39 - HA GLU- 109 21.90 +/- 3.26 0.064% * 0.0952% (0.17 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HA GLU- 109 24.82 +/- 4.38 0.063% * 0.0952% (0.17 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 38 - HA LYS+ 108 19.73 +/- 3.08 0.084% * 0.0623% (0.11 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA MET 126 27.05 +/- 7.40 0.065% * 0.0781% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA LYS+ 108 22.29 +/- 4.20 0.080% * 0.0623% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 18 16.39 +/- 3.64 0.174% * 0.0262% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LYS+ 108 19.13 +/- 3.51 0.270% * 0.0154% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA LYS+ 108 24.96 +/- 5.40 0.131% * 0.0292% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 64 22.75 +/- 4.36 0.068% * 0.0361% (0.07 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LYS+ 108 14.99 +/- 2.99 0.193% * 0.0120% (0.02 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 108 21.69 +/- 3.54 0.079% * 0.0292% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA LYS+ 108 18.99 +/- 4.93 0.125% * 0.0173% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LYS+ 44 18.37 +/- 3.72 0.132% * 0.0150% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1054 (0.89, 4.23, 56.68 ppm): 84 chemical-shift based assignments, quality = 0.227, support = 2.12, residual support = 4.82: HG LEU 74 - HA GLU- 18 7.15 +/- 2.41 2.927% * 29.8139% (0.33 3.08 9.11) = 33.143% kept QD1 LEU 67 - HA LYS+ 44 5.72 +/- 2.56 6.001% * 6.6426% (0.12 1.93 3.03) = 15.139% kept HG13 ILE 68 - HA GLU- 18 7.12 +/- 2.05 3.222% * 10.2633% (0.37 0.93 0.33) = 12.557% kept QG1 VAL 47 - HA LYS+ 44 5.15 +/- 1.81 7.173% * 3.8056% (0.13 0.99 1.33) = 10.366% kept HG LEU 74 - HA LYS+ 44 11.51 +/- 3.51 2.510% * 7.8003% (0.09 2.93 1.29) = 7.434% kept HG13 ILE 68 - HA LYS+ 44 7.94 +/- 2.38 1.570% * 8.8828% (0.10 2.92 6.78) = 5.295% kept HG LEU 74 - HA GLU- 75 6.13 +/- 0.47 2.179% * 4.7336% (0.04 3.85 16.58) = 3.916% kept QG2 VAL 47 - HA LYS+ 44 6.00 +/- 1.17 2.236% * 4.5511% (0.15 1.05 1.33) = 3.864% kept QG2 ILE 100 - HA GLU- 18 8.36 +/- 3.52 3.006% * 1.6925% (0.15 0.37 0.02) = 1.932% kept QD1 LEU 90 - HA GLU- 18 8.79 +/- 2.37 1.785% * 1.4323% (0.14 0.35 0.02) = 0.971% kept QD1 LEU 67 - HA GLU- 18 9.89 +/- 2.74 0.921% * 2.6098% (0.42 0.21 0.02) = 0.912% kept QG1 VAL 47 - HA GLU- 18 11.10 +/- 3.04 0.405% * 5.8791% (0.47 0.42 0.02) = 0.904% kept QG1 VAL 40 - HA GLU- 18 11.11 +/- 2.79 0.338% * 5.5390% (0.49 0.38 0.02) = 0.711% kept QG2 VAL 105 - HA LYS+ 108 7.21 +/- 1.52 2.928% * 0.4483% (0.11 0.14 0.02) = 0.499% kept QG1 VAL 80 - HA GLU- 18 12.50 +/- 3.82 1.966% * 0.3652% (0.62 0.02 0.02) = 0.273% kept QG2 ILE 100 - HA GLU- 75 7.53 +/- 1.87 1.795% * 0.3352% (0.02 0.58 0.02) = 0.228% kept QG1 VAL 122 - HA GLU- 18 14.18 +/- 5.30 1.620% * 0.3525% (0.60 0.02 0.02) = 0.217% kept QD1 LEU 67 - HA GLU- 64 7.74 +/- 1.66 1.876% * 0.3033% (0.06 0.16 0.02) = 0.216% kept QG2 VAL 105 - HA GLU- 18 8.70 +/- 2.48 1.900% * 0.2925% (0.49 0.02 0.02) = 0.211% kept QG1 VAL 40 - HA LYS+ 44 7.51 +/- 1.72 3.567% * 0.0803% (0.14 0.02 0.02) = 0.109% kept QG2 VAL 87 - HA GLU- 18 9.41 +/- 2.80 0.978% * 0.2363% (0.40 0.02 0.02) = 0.088% QG2 VAL 105 - HA GLU- 109 7.67 +/- 2.48 3.871% * 0.0591% (0.10 0.02 0.02) = 0.087% QG1 VAL 80 - HA LYS+ 108 13.89 +/- 4.87 2.226% * 0.0800% (0.14 0.02 0.02) = 0.068% QG2 ILE 100 - HA LYS+ 44 10.16 +/- 3.49 1.242% * 0.1383% (0.04 0.11 0.02) = 0.065% HG13 ILE 68 - HA GLU- 75 10.51 +/- 2.20 0.593% * 0.2393% (0.05 0.17 0.02) = 0.054% QG1 VAL 80 - HA GLU- 109 13.78 +/- 4.56 1.871% * 0.0738% (0.12 0.02 0.02) = 0.052% QG2 VAL 47 - HA GLU- 18 11.95 +/- 3.75 0.430% * 0.3168% (0.54 0.02 0.02) = 0.052% QG1 VAL 80 - HA GLU- 75 7.68 +/- 2.37 2.828% * 0.0463% (0.08 0.02 0.02) = 0.050% QG2 VAL 122 - HA GLU- 18 14.00 +/- 4.94 0.627% * 0.1922% (0.33 0.02 0.02) = 0.046% QG2 VAL 87 - HA GLU- 75 12.19 +/- 3.63 3.599% * 0.0300% (0.05 0.02 0.02) = 0.041% QD1 LEU 67 - HA GLU- 75 12.71 +/- 3.58 3.105% * 0.0318% (0.05 0.02 0.02) = 0.038% QG2 VAL 122 - HA LYS+ 108 14.50 +/- 5.68 2.332% * 0.0421% (0.07 0.02 0.02) = 0.037% QG2 VAL 87 - HA LYS+ 44 14.19 +/- 3.44 1.316% * 0.0649% (0.11 0.02 0.02) = 0.032% QG1 VAL 80 - HA GLU- 64 21.46 +/- 5.98 1.574% * 0.0537% (0.09 0.02 0.02) = 0.032% QG2 VAL 105 - HA GLU- 75 9.43 +/- 3.19 2.162% * 0.0371% (0.06 0.02 0.02) = 0.030% QG1 VAL 47 - HA GLU- 64 10.01 +/- 2.96 1.583% * 0.0411% (0.07 0.02 0.02) = 0.025% QG1 VAL 40 - HA GLU- 64 15.42 +/- 3.87 1.437% * 0.0430% (0.07 0.02 0.02) = 0.023% QG1 VAL 122 - HA LYS+ 108 14.86 +/- 5.78 0.794% * 0.0772% (0.13 0.02 0.02) = 0.023% QG1 VAL 40 - HA GLU- 75 14.13 +/- 3.58 1.617% * 0.0371% (0.06 0.02 0.02) = 0.023% QG2 VAL 47 - HA GLU- 64 10.75 +/- 3.28 1.250% * 0.0466% (0.08 0.02 0.02) = 0.022% QG2 VAL 87 - HA GLU- 109 10.92 +/- 3.67 1.052% * 0.0478% (0.08 0.02 0.02) = 0.019% QG1 VAL 122 - HA GLU- 109 14.97 +/- 5.52 0.676% * 0.0713% (0.12 0.02 0.02) = 0.018% QG2 VAL 122 - HA GLU- 109 14.50 +/- 5.58 1.233% * 0.0389% (0.07 0.02 0.02) = 0.018% QG2 VAL 125 - HA GLU- 18 18.74 +/- 5.75 0.156% * 0.3051% (0.52 0.02 0.02) = 0.018% QG1 VAL 122 - HA GLU- 75 14.70 +/- 6.95 0.994% * 0.0447% (0.08 0.02 0.02) = 0.017% QD1 LEU 90 - HA GLU- 109 11.65 +/- 3.95 2.461% * 0.0164% (0.03 0.02 0.02) = 0.015% QG2 VAL 87 - HA LYS+ 108 12.09 +/- 3.35 0.619% * 0.0518% (0.09 0.02 0.02) = 0.012% QD1 LEU 90 - HA LYS+ 108 12.15 +/- 3.41 1.129% * 0.0178% (0.03 0.02 0.02) = 0.008% QG2 VAL 105 - HA LYS+ 44 14.80 +/- 2.70 0.235% * 0.0803% (0.14 0.02 0.02) = 0.007% QG2 VAL 122 - HA GLU- 75 14.49 +/- 6.65 0.716% * 0.0244% (0.04 0.02 0.02) = 0.007% QG1 VAL 80 - HA LYS+ 44 18.32 +/- 3.43 0.148% * 0.1003% (0.17 0.02 0.02) = 0.006% QG2 ILE 100 - HA GLU- 64 14.67 +/- 4.60 0.923% * 0.0134% (0.02 0.02 0.02) = 0.005% QG1 VAL 122 - HA LYS+ 44 19.44 +/- 4.42 0.113% * 0.0967% (0.16 0.02 0.02) = 0.004% QG2 VAL 47 - HA GLU- 75 15.11 +/- 3.76 0.260% * 0.0402% (0.07 0.02 0.02) = 0.004% QG2 VAL 125 - HA LYS+ 108 19.19 +/- 6.03 0.148% * 0.0668% (0.11 0.02 0.02) = 0.004% QD1 LEU 67 - HA LYS+ 108 18.89 +/- 4.38 0.171% * 0.0550% (0.09 0.02 0.02) = 0.004% QG1 VAL 47 - HA GLU- 75 14.22 +/- 3.25 0.262% * 0.0354% (0.06 0.02 0.02) = 0.004% QD1 LEU 90 - HA LYS+ 44 14.31 +/- 3.81 0.407% * 0.0223% (0.04 0.02 0.02) = 0.003% HG LEU 74 - HA GLU- 64 17.81 +/- 4.06 0.279% * 0.0285% (0.05 0.02 0.02) = 0.003% QG2 VAL 125 - HA GLU- 109 19.55 +/- 5.95 0.127% * 0.0617% (0.10 0.02 0.02) = 0.003% HG LEU 74 - HA LYS+ 108 16.40 +/- 3.15 0.150% * 0.0425% (0.07 0.02 0.02) = 0.002% HG13 ILE 68 - HA LYS+ 108 19.11 +/- 3.44 0.129% * 0.0485% (0.08 0.02 0.02) = 0.002% QG2 VAL 125 - HA GLU- 75 19.12 +/- 6.46 0.140% * 0.0387% (0.07 0.02 0.02) = 0.002% HG LEU 74 - HA GLU- 109 16.09 +/- 2.66 0.136% * 0.0392% (0.07 0.02 0.02) = 0.002% QD1 LEU 67 - HA GLU- 109 18.72 +/- 4.17 0.105% * 0.0507% (0.09 0.02 0.02) = 0.002% QG1 VAL 47 - HA LYS+ 108 19.92 +/- 4.28 0.083% * 0.0612% (0.10 0.02 0.02) = 0.002% QG2 VAL 125 - HA LYS+ 44 22.61 +/- 5.43 0.060% * 0.0837% (0.14 0.02 0.02) = 0.002% QG2 VAL 122 - HA LYS+ 44 19.38 +/- 4.07 0.088% * 0.0527% (0.09 0.02 0.02) = 0.002% HG13 ILE 68 - HA GLU- 64 15.46 +/- 0.93 0.142% * 0.0326% (0.06 0.02 0.02) = 0.002% QG2 VAL 105 - HA GLU- 64 19.09 +/- 3.67 0.103% * 0.0430% (0.07 0.02 0.02) = 0.002% QG2 VAL 47 - HA LYS+ 108 21.04 +/- 4.08 0.063% * 0.0694% (0.12 0.02 0.02) = 0.002% QG1 VAL 47 - HA GLU- 109 19.54 +/- 3.92 0.069% * 0.0564% (0.10 0.02 0.02) = 0.001% HG13 ILE 68 - HA GLU- 109 19.02 +/- 3.06 0.083% * 0.0448% (0.08 0.02 0.02) = 0.001% QG1 VAL 40 - HA LYS+ 108 20.74 +/- 3.33 0.058% * 0.0641% (0.11 0.02 0.02) = 0.001% QG2 VAL 87 - HA GLU- 64 18.73 +/- 2.69 0.101% * 0.0348% (0.06 0.02 0.02) = 0.001% QG2 VAL 47 - HA GLU- 109 20.68 +/- 3.81 0.055% * 0.0641% (0.11 0.02 0.02) = 0.001% QD1 LEU 90 - HA GLU- 75 11.73 +/- 2.07 0.330% * 0.0103% (0.02 0.02 0.02) = 0.001% QG1 VAL 122 - HA GLU- 64 23.68 +/- 4.77 0.060% * 0.0519% (0.09 0.02 0.02) = 0.001% QG1 VAL 40 - HA GLU- 109 20.92 +/- 3.11 0.049% * 0.0591% (0.10 0.02 0.02) = 0.001% QG2 ILE 100 - HA GLU- 109 15.21 +/- 2.44 0.148% * 0.0184% (0.03 0.02 0.02) = 0.001% QG2 ILE 100 - HA LYS+ 108 15.68 +/- 2.33 0.131% * 0.0200% (0.03 0.02 0.02) = 0.001% QG2 VAL 125 - HA GLU- 64 26.20 +/- 5.62 0.042% * 0.0449% (0.08 0.02 0.02) = 0.001% QD1 LEU 90 - HA GLU- 64 18.70 +/- 4.15 0.154% * 0.0120% (0.02 0.02 0.02) = 0.001% QG2 VAL 122 - HA GLU- 64 23.61 +/- 4.56 0.054% * 0.0283% (0.05 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1056 (8.09, 3.94, 56.35 ppm): 5 chemical-shift based assignments, quality = 0.159, support = 0.02, residual support = 0.02: HN VAL 122 - HA LYS+ 44 22.33 +/- 4.69 14.086% * 31.7301% (0.22 0.02 0.02) = 30.766% kept HN CYS 121 - HA LYS+ 44 21.71 +/- 4.34 11.489% * 27.5236% (0.19 0.02 0.02) = 21.768% kept HN LYS+ 110 - HA LYS+ 44 21.81 +/- 3.67 10.843% * 27.5236% (0.19 0.02 0.02) = 20.544% kept HN SER 88 - HA LYS+ 44 16.49 +/- 3.23 24.328% * 8.5709% (0.06 0.02 0.02) = 14.353% kept HN GLY 26 - HA LYS+ 44 13.17 +/- 2.38 39.254% * 4.6519% (0.03 0.02 0.02) = 12.570% kept Distance limit 5.50 A violated in 20 structures by 6.29 A, eliminated. Peak unassigned. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.16) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 10 chemical-shift based assignments, quality = 0.131, support = 3.43, residual support = 13.4: O HD2 PRO 52 - HA TRP 51 2.50 +/- 0.33 76.387% * 57.6966% (0.11 10.0 3.56 14.07) = 95.113% kept HA ILE 48 - HA LYS+ 60 7.69 +/- 1.87 12.154% * 13.8320% (0.67 1.0 0.78 0.02) = 3.628% kept HA ILE 48 - HA TRP 51 7.59 +/- 1.79 4.283% * 11.6633% (0.29 1.0 1.53 2.17) = 1.078% kept HA ASN 89 - HA LYS+ 60 18.40 +/- 5.26 0.475% * 15.8622% (0.49 1.0 1.21 0.50) = 0.162% kept HA ASN 89 - HA TRP 51 16.47 +/- 4.72 0.686% * 0.6277% (0.21 1.0 0.11 0.02) = 0.009% HD2 PRO 52 - HA LYS+ 60 12.47 +/- 3.02 1.751% * 0.1347% (0.25 1.0 0.02 0.02) = 0.005% HA SER 27 - HA LYS+ 60 12.41 +/- 4.55 2.826% * 0.0486% (0.09 1.0 0.02 0.02) = 0.003% HA SER 27 - HA TRP 51 12.05 +/- 2.40 1.154% * 0.0208% (0.04 1.0 0.02 0.02) = 0.001% HA LYS+ 81 - HA LYS+ 60 25.07 +/- 5.95 0.138% * 0.0799% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 81 - HA TRP 51 23.77 +/- 4.55 0.148% * 0.0342% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1090 (3.28, 4.35, 56.42 ppm): 8 chemical-shift based assignments, quality = 0.119, support = 0.984, residual support = 0.92: T HA ASN 89 - HA LYS+ 60 18.40 +/- 5.26 3.745% * 93.6038% (0.10 10.00 1.21 0.50) = 78.152% kept HD3 ARG+ 53 - HA TRP 51 6.47 +/- 1.30 33.658% * 1.9581% (0.11 1.00 0.24 1.83) = 14.695% kept HE3 LYS+ 63 - HA LYS+ 60 10.21 +/- 1.91 14.694% * 0.7143% (0.48 1.00 0.02 1.78) = 2.340% kept T HA ASN 89 - HA TRP 51 16.47 +/- 4.72 3.886% * 1.9855% (0.02 10.00 0.11 0.02) = 1.720% kept HA LEU 23 - HA LYS+ 60 13.19 +/- 4.02 6.382% * 0.6955% (0.47 1.00 0.02 0.11) = 0.990% kept HD3 ARG+ 53 - HA LYS+ 60 13.82 +/- 2.52 6.015% * 0.7191% (0.48 1.00 0.02 0.02) = 0.964% kept HA LEU 23 - HA TRP 51 9.61 +/- 2.35 18.544% * 0.1597% (0.11 1.00 0.02 32.56) = 0.660% kept HE3 LYS+ 63 - HA TRP 51 13.14 +/- 4.63 13.075% * 0.1640% (0.11 1.00 0.02 0.02) = 0.478% kept Distance limit 5.50 A violated in 1 structures by 0.43 A, kept. Not enough quality. Peak unassigned. Peak 1091 (2.88, 4.24, 56.44 ppm): 4 chemical-shift based assignments, quality = 0.119, support = 2.42, residual support = 2.35: HA1 GLY 58 - HA LYS+ 44 11.29 +/- 2.18 24.586% * 85.3771% (0.05 2.81 2.74) = 85.757% kept HB2 HIS+ 98 - HA GLU- 18 9.67 +/- 2.71 33.834% * 6.1727% (0.50 0.02 0.02) = 8.532% kept HA1 GLY 58 - HA GLU- 18 15.01 +/- 4.99 16.014% * 7.9808% (0.65 0.02 0.02) = 5.221% kept HB2 HIS+ 98 - HA LYS+ 44 11.09 +/- 3.12 25.566% * 0.4694% (0.04 0.02 0.02) = 0.490% kept Distance limit 5.50 A violated in 15 structures by 2.15 A, eliminated. Peak unassigned. Peak 1092 (2.48, 4.25, 56.44 ppm): 4 chemical-shift based assignments, quality = 0.544, support = 0.02, residual support = 0.02: HA1 GLY 58 - HA GLU- 18 15.01 +/- 4.99 27.948% * 28.2564% (0.58 0.02 0.02) = 31.574% kept HB VAL 40 - HA GLU- 18 13.71 +/- 3.79 23.739% * 32.8475% (0.67 0.02 0.02) = 31.175% kept HG3 PRO 35 - HA GLU- 18 14.01 +/- 2.63 22.968% * 22.7647% (0.47 0.02 0.02) = 20.904% kept HB3 LYS+ 81 - HA GLU- 18 16.11 +/- 4.91 25.345% * 16.1314% (0.33 0.02 0.02) = 16.346% kept Distance limit 5.50 A violated in 17 structures by 3.90 A, eliminated. Peak unassigned. Peak 1093 (1.79, 4.29, 56.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1094 (1.18, 3.94, 56.30 ppm): 6 chemical-shift based assignments, quality = 0.113, support = 3.71, residual support = 6.3: T HB ILE 68 - HA LYS+ 44 6.52 +/- 2.25 38.640% * 77.4733% (0.11 10.00 3.87 6.78) = 91.731% kept HG LEU 74 - HA LYS+ 44 11.51 +/- 3.51 10.782% * 13.7785% (0.14 1.00 2.93 1.29) = 4.552% kept HB3 LYS+ 66 - HA LYS+ 44 9.34 +/- 1.79 16.483% * 2.7990% (0.13 1.00 0.60 0.32) = 1.414% kept HB2 LEU 74 - HA LYS+ 44 12.74 +/- 3.89 11.384% * 3.1581% (0.13 1.00 0.69 1.29) = 1.102% kept HG3 PRO 59 - HA LYS+ 44 11.80 +/- 3.80 18.104% * 1.9518% (0.07 1.00 0.77 0.33) = 1.083% kept T QG2 THR 106 - HA LYS+ 44 17.97 +/- 3.19 4.606% * 0.8393% (0.12 10.00 0.02 0.02) = 0.118% kept Distance limit 5.50 A violated in 5 structures by 0.79 A, kept. Peak 1095 (0.87, 4.34, 56.53 ppm): 13 chemical-shift based assignments, quality = 0.22, support = 0.658, residual support = 0.267: QD1 LEU 90 - HA LYS+ 60 16.76 +/- 5.86 11.204% * 77.4704% (0.23 0.85 0.35) = 74.284% kept QG2 VAL 47 - HA LYS+ 60 9.12 +/- 2.55 23.076% * 9.5891% (0.20 0.12 0.02) = 18.938% kept QG1 VAL 40 - HA LYS+ 60 13.74 +/- 4.47 12.210% * 1.6922% (0.21 0.02 0.02) = 1.768% kept QG2 ILE 100 - HA LYS+ 60 13.63 +/- 3.70 8.233% * 1.8701% (0.24 0.02 0.02) = 1.318% kept HB ILE 101 - HA LYS+ 60 18.15 +/- 3.92 7.316% * 1.0659% (0.13 0.02 0.02) = 0.667% kept QG2 VAL 122 - HA LYS+ 60 21.56 +/- 4.92 3.666% * 2.0080% (0.25 0.02 0.02) = 0.630% kept QG2 VAL 125 - HA LYS+ 60 24.56 +/- 7.03 4.383% * 1.6222% (0.21 0.02 0.02) = 0.608% kept QG1 VAL 122 - HA LYS+ 60 21.56 +/- 5.28 3.953% * 1.2288% (0.16 0.02 0.02) = 0.416% kept HG LEU 74 - HA LYS+ 60 16.05 +/- 3.26 4.507% * 0.9671% (0.12 0.02 0.02) = 0.373% kept HG3 LYS+ 117 - HA LYS+ 60 20.23 +/- 5.60 5.030% * 0.7603% (0.10 0.02 0.02) = 0.327% kept HG2 LYS+ 117 - HA LYS+ 60 20.23 +/- 5.53 5.370% * 0.5052% (0.06 0.02 0.02) = 0.232% kept QG2 VAL 105 - HA LYS+ 60 16.96 +/- 5.89 8.253% * 0.3126% (0.04 0.02 0.02) = 0.221% kept QG1 VAL 80 - HA LYS+ 60 20.89 +/- 5.09 2.802% * 0.9083% (0.11 0.02 0.02) = 0.218% kept Distance limit 5.50 A violated in 10 structures by 1.95 A, kept. Peak 1096 (0.73, 4.25, 56.49 ppm): 7 chemical-shift based assignments, quality = 0.477, support = 1.38, residual support = 2.88: QD1 ILE 68 - HA GLU- 18 5.94 +/- 1.88 30.939% * 37.0906% (0.72 0.72 0.33) = 49.821% kept HG LEU 74 - HA GLU- 18 7.15 +/- 2.41 22.936% * 27.5177% (0.12 3.08 9.11) = 27.401% kept QG2 ILE 101 - HA GLU- 18 8.15 +/- 2.91 19.823% * 16.7360% (0.22 1.04 1.53) = 14.403% kept QG2 VAL 40 - HA GLU- 18 11.88 +/- 2.92 10.821% * 17.0892% (0.63 0.38 0.02) = 8.028% kept HG3 LYS+ 66 - HA GLU- 18 13.81 +/- 3.20 4.091% * 0.9329% (0.65 0.02 0.02) = 0.166% kept QG2 ILE 48 - HA GLU- 18 10.77 +/- 2.79 8.226% * 0.4277% (0.30 0.02 0.02) = 0.153% kept HG3 LYS+ 44 - HA GLU- 18 13.53 +/- 2.85 3.164% * 0.2059% (0.14 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 2 structures by 0.29 A, kept. Peak 1097 (0.73, 3.93, 56.31 ppm): 7 chemical-shift based assignments, quality = 0.0511, support = 2.68, residual support = 16.0: O HG3 LYS+ 44 - HA LYS+ 44 3.04 +/- 0.61 41.261% * 51.3198% (0.03 10.0 2.97 19.39) = 77.211% kept QD1 ILE 68 - HA LYS+ 44 6.47 +/- 2.34 14.210% * 27.3937% (0.16 1.0 1.87 6.78) = 14.193% kept QG2 ILE 48 - HA LYS+ 44 5.26 +/- 2.11 24.276% * 6.5861% (0.07 1.0 1.00 0.61) = 5.830% kept HG LEU 74 - HA LYS+ 44 11.51 +/- 3.51 7.584% * 7.3234% (0.03 1.0 2.93 1.29) = 2.025% kept HG3 LYS+ 66 - HA LYS+ 44 10.35 +/- 2.54 2.501% * 6.5611% (0.14 1.0 0.52 0.32) = 0.598% kept QG2 ILE 101 - HA LYS+ 44 11.80 +/- 3.09 4.250% * 0.5532% (0.06 1.0 0.11 0.02) = 0.086% QG2 VAL 40 - HA LYS+ 44 6.82 +/- 1.53 5.918% * 0.2628% (0.15 1.0 0.02 0.02) = 0.057% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1101 (1.85, 4.36, 56.28 ppm): 8 chemical-shift based assignments, quality = 0.511, support = 1.69, residual support = 5.15: T HB2 LYS+ 66 - HA LYS+ 60 8.15 +/- 4.04 30.079% * 81.9212% (0.53 10.00 1.64 2.91) = 84.375% kept HB2 PRO 59 - HA LYS+ 60 4.38 +/- 0.56 43.533% * 6.3117% (0.36 1.00 1.84 17.30) = 9.409% kept HB3 PRO 59 - HA LYS+ 60 5.63 +/- 0.36 19.201% * 9.3517% (0.47 1.00 2.12 17.30) = 6.149% kept T HB3 LYS+ 72 - HA LYS+ 60 17.39 +/- 4.13 0.843% * 1.0006% (0.53 10.00 0.02 0.02) = 0.029% T HB2 PRO 104 - HA LYS+ 60 20.00 +/- 4.90 0.700% * 0.9764% (0.52 10.00 0.02 0.02) = 0.023% T HB VAL 73 - HA LYS+ 60 19.58 +/- 4.13 0.861% * 0.3265% (0.17 10.00 0.02 0.02) = 0.010% HD3 LYS+ 117 - HA LYS+ 60 19.76 +/- 5.62 4.186% * 0.0235% (0.13 1.00 0.02 0.02) = 0.003% HG3 PRO 112 - HA LYS+ 60 20.33 +/- 4.92 0.595% * 0.0884% (0.47 1.00 0.02 0.02) = 0.002% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1106 (8.97, 0.69, 14.34 ppm): 5 chemical-shift based assignments, quality = 0.452, support = 3.02, residual support = 6.7: HN MET 97 - QD1 ILE 19 6.12 +/- 3.12 25.755% * 51.2962% (0.48 3.68 10.61) = 53.061% kept HN LEU 17 - QD1 ILE 19 6.39 +/- 2.22 25.754% * 32.4984% (0.55 2.02 1.45) = 33.614% kept HN THR 96 - QD1 ILE 19 6.59 +/- 3.27 21.900% * 11.1018% (0.11 3.36 5.85) = 9.765% kept HN PHE 21 - QD1 ILE 19 6.70 +/- 1.38 19.319% * 4.2768% (0.08 1.89 0.43) = 3.318% kept HN ARG+ 22 - QD1 ILE 19 8.79 +/- 1.45 7.272% * 0.8267% (0.14 0.20 0.02) = 0.241% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1107 (8.86, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 5.43, residual support = 39.9: HN ILE 68 - QD1 ILE 68 3.30 +/- 1.09 94.389% * 99.8337% (0.86 5.43 39.87) = 99.990% kept HN ASP- 36 - QD1 ILE 68 11.51 +/- 1.68 5.611% * 0.1663% (0.39 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1108 (7.34, 0.69, 14.34 ppm): 7 chemical-shift based assignments, quality = 0.482, support = 5.02, residual support = 31.4: QE PHE 34 - QD1 ILE 19 2.42 +/- 0.81 39.755% * 46.5567% (0.54 5.42 31.42) = 57.229% kept QD PHE 34 - QD1 ILE 19 2.96 +/- 0.60 29.273% * 28.0210% (0.32 5.56 31.42) = 25.363% kept HZ PHE 34 - QD1 ILE 19 3.37 +/- 1.24 22.444% * 25.0530% (0.54 2.92 31.42) = 17.386% kept HN VAL 47 - QD1 ILE 19 9.17 +/- 2.40 5.902% * 0.0866% (0.27 0.02 0.02) = 0.016% HZ2 TRP 51 - QD1 ILE 19 11.93 +/- 2.25 0.687% * 0.1718% (0.54 0.02 0.02) = 0.004% HE22 GLN 102 - QD1 ILE 19 9.83 +/- 2.18 1.485% * 0.0312% (0.10 0.02 0.02) = 0.001% HN ARG+ 84 - QD1 ILE 19 13.06 +/- 2.20 0.454% * 0.0798% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1110 (4.99, 0.73, 14.26 ppm): 2 chemical-shift based assignments, quality = 0.736, support = 4.19, residual support = 39.8: HA ILE 68 - QD1 ILE 68 3.03 +/- 0.74 90.555% * 98.1143% (0.74 4.20 39.87) = 99.800% kept HA PHE 34 - QD1 ILE 68 8.64 +/- 1.61 9.445% * 1.8857% (0.33 0.18 0.02) = 0.200% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1111 (4.88, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.9, residual support = 24.1: HA ILE 19 - QD1 ILE 19 3.40 +/- 0.53 26.158% * 63.4187% (0.59 4.49 28.91) = 80.795% kept HA THR 95 - QD1 ILE 19 7.26 +/- 3.08 11.054% * 12.1461% (0.40 1.28 0.97) = 6.539% kept HA SER 69 - QD1 ILE 19 6.49 +/- 1.82 9.919% * 8.0893% (0.61 0.56 0.11) = 3.908% kept HA ILE 19 - QD1 ILE 68 4.23 +/- 1.72 25.511% * 2.6250% (0.12 0.91 9.03) = 3.261% kept HA ASN 89 - QD1 ILE 19 8.81 +/- 2.65 7.226% * 9.0499% (0.11 3.55 8.83) = 3.185% kept HA SER 69 - QD1 ILE 68 5.01 +/- 1.09 11.762% * 3.6626% (0.12 1.24 6.36) = 2.098% kept HA ASN 89 - QD1 ILE 68 8.41 +/- 2.58 4.355% * 0.9697% (0.02 1.87 2.23) = 0.206% kept HA THR 95 - QD1 ILE 68 7.76 +/- 2.49 4.015% * 0.0387% (0.08 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1112 (4.18, 0.73, 14.30 ppm): 6 chemical-shift based assignments, quality = 0.297, support = 2.12, residual support = 5.32: T HA LYS+ 44 - QD1 ILE 68 6.47 +/- 2.34 32.076% * 54.2366% (0.29 10.00 1.87 6.78) = 55.243% kept T HA VAL 73 - QD1 ILE 68 6.00 +/- 2.41 36.970% * 29.5982% (0.15 10.00 2.60 3.89) = 34.746% kept HA ASN 89 - QD1 ILE 68 8.41 +/- 2.58 19.787% * 15.8815% (0.85 1.00 1.87 2.23) = 9.979% kept HA MET 126 - QD1 ILE 68 19.23 +/- 5.99 3.437% * 0.1415% (0.71 1.00 0.02 0.02) = 0.015% HA GLU- 64 - QD1 ILE 68 12.30 +/- 1.35 3.229% * 0.0930% (0.47 1.00 0.02 0.02) = 0.010% HA ASP- 82 - QD1 ILE 68 13.48 +/- 2.72 4.502% * 0.0491% (0.25 1.00 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 1 structures by 0.11 A, kept. Peak 1113 (2.88, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.401, support = 1.58, residual support = 4.0: T HB2 HIS+ 98 - QD1 ILE 68 5.68 +/- 2.00 70.589% * 88.9320% (0.39 10.00 1.66 4.21) = 95.070% kept T HA1 GLY 58 - QD1 ILE 68 11.24 +/- 3.00 29.411% * 11.0680% (0.64 10.00 0.13 0.02) = 4.930% kept Distance limit 5.50 A violated in 3 structures by 0.48 A, kept. Peak 1114 (1.67, 0.69, 14.35 ppm): 6 chemical-shift based assignments, quality = 0.294, support = 2.19, residual support = 6.83: HB3 MET 97 - QD1 ILE 19 5.76 +/- 3.52 43.451% * 17.9756% (0.21 1.00 3.20 10.61) = 60.098% kept T HD3 LYS+ 55 - QD1 ILE 19 14.15 +/- 2.52 6.148% * 79.9960% (0.42 10.00 0.70 1.18) = 37.844% kept HB VAL 99 - QD1 ILE 19 9.58 +/- 2.15 14.132% * 1.4617% (0.42 1.00 0.13 0.19) = 1.590% kept HB3 MET 126 - QD1 ILE 19 19.23 +/- 7.36 8.731% * 0.2931% (0.54 1.00 0.02 0.02) = 0.197% kept HG3 ARG+ 84 - QD1 ILE 19 12.67 +/- 2.28 11.132% * 0.1813% (0.34 1.00 0.02 0.02) = 0.155% kept HB3 ARG+ 22 - QD1 ILE 19 9.87 +/- 1.68 16.405% * 0.0923% (0.17 1.00 0.02 0.02) = 0.116% kept Distance limit 4.53 A violated in 6 structures by 0.87 A, kept. Peak 1118 (0.91, 0.73, 14.31 ppm): 14 chemical-shift based assignments, quality = 0.718, support = 4.89, residual support = 37.6: O HG13 ILE 68 - QD1 ILE 68 2.14 +/- 0.01 46.078% * 67.2011% (0.73 10.0 4.88 39.87) = 90.317% kept HG LEU 74 - QD1 ILE 68 4.85 +/- 2.06 17.503% * 14.0127% (0.53 1.0 5.81 15.13) = 7.154% kept QD1 LEU 67 - QD1 ILE 68 5.47 +/- 1.11 4.364% * 10.5373% (0.67 1.0 3.43 33.72) = 1.341% kept QG2 VAL 73 - QD1 ILE 68 6.43 +/- 2.16 7.379% * 4.0587% (0.81 1.0 1.09 3.89) = 0.874% kept QG2 VAL 99 - QD1 ILE 68 7.40 +/- 1.73 2.574% * 3.8955% (0.79 1.0 1.08 0.19) = 0.293% kept QD1 LEU 17 - QD1 ILE 68 6.23 +/- 1.95 7.364% * 0.0331% (0.36 1.0 0.02 0.02) = 0.007% QG2 VAL 105 - QD1 ILE 68 8.76 +/- 2.67 4.201% * 0.0520% (0.57 1.0 0.02 0.02) = 0.006% QG1 VAL 47 - QD1 ILE 68 7.07 +/- 2.02 2.308% * 0.0553% (0.60 1.0 0.02 0.02) = 0.004% HG12 ILE 29 - QD1 ILE 68 7.11 +/- 2.15 3.568% * 0.0124% (0.14 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - QD1 ILE 68 9.98 +/- 2.64 1.465% * 0.0302% (0.33 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - QD1 ILE 68 9.94 +/- 2.03 0.686% * 0.0644% (0.70 1.0 0.02 0.02) = 0.001% QG1 VAL 122 - QD1 ILE 68 13.94 +/- 3.64 0.867% * 0.0141% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - QD1 ILE 68 8.68 +/- 2.04 1.119% * 0.0109% (0.12 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 ILE 68 11.41 +/- 2.63 0.523% * 0.0224% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1121 (0.73, 0.73, 14.30 ppm): 1 diagonal assignment: QD1 ILE 68 - QD1 ILE 68 (0.89) kept Peak 1125 (0.02, 0.69, 14.33 ppm): 1 chemical-shift based assignment, quality = 0.388, support = 4.48, residual support = 28.9: QG2 ILE 19 - QD1 ILE 19 2.26 +/- 0.60 100.000% *100.0000% (0.39 4.48 28.91) = 100.000% kept Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1126 (8.78, 0.39, 14.01 ppm): 4 chemical-shift based assignments, quality = 0.178, support = 3.17, residual support = 22.4: HN VAL 62 - QD1 ILE 48 2.81 +/- 1.54 75.550% * 77.6380% (0.17 3.30 23.53) = 95.276% kept HN PHE 34 - QD1 ILE 48 12.49 +/- 2.27 14.615% * 18.6624% (0.28 0.48 0.02) = 4.430% kept HN SER 69 - QD1 ILE 48 9.16 +/- 1.82 6.566% * 1.8190% (0.67 0.02 0.02) = 0.194% kept HN THR 95 - QD1 ILE 48 14.44 +/- 2.50 3.269% * 1.8807% (0.69 0.02 0.02) = 0.100% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1127 (8.44, 4.27, 55.48 ppm): 7 chemical-shift based assignments, quality = 0.122, support = 2.58, residual support = 2.5: HN GLY 92 - HA LEU 90 3.83 +/- 0.70 64.739% * 84.0289% (0.12 2.62 2.54) = 98.366% kept HN GLU- 107 - HA LEU 90 10.72 +/- 2.50 5.768% * 5.6199% (0.22 0.09 0.02) = 0.586% kept HN LYS+ 113 - HA LEU 90 11.85 +/- 3.62 15.446% * 1.6328% (0.30 0.02 0.02) = 0.456% kept HN LEU 74 - HA LEU 90 9.90 +/- 3.31 6.962% * 2.6622% (0.49 0.02 0.02) = 0.335% kept HN GLU- 75 - HA LEU 90 11.39 +/- 2.77 4.383% * 1.9810% (0.37 0.02 0.02) = 0.157% kept HN CYS 123 - HA LEU 90 16.94 +/- 5.16 1.528% * 1.9810% (0.37 0.02 0.02) = 0.055% HN ARG+ 53 - HA LEU 90 20.02 +/- 5.72 1.175% * 2.0942% (0.39 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1128 (8.29, 4.29, 55.60 ppm): 4 chemical-shift based assignments, quality = 0.332, support = 4.18, residual support = 15.9: O HN ALA 91 - HA LEU 90 2.43 +/- 0.12 86.510% * 90.6826% (0.33 10.0 4.20 15.60) = 98.618% kept HN ASN 89 - HA LEU 90 5.13 +/- 0.71 11.959% * 9.1809% (0.25 1.0 2.72 37.73) = 1.380% kept HN ASP- 28 - HA LEU 90 16.15 +/- 4.34 0.964% * 0.1009% (0.37 1.0 0.02 0.02) = 0.001% HN VAL 99 - HA LEU 90 14.58 +/- 2.36 0.567% * 0.0357% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1129 (7.41, 0.40, 14.05 ppm): 2 chemical-shift based assignments, quality = 0.377, support = 2.47, residual support = 4.86: HN THR 61 - QD1 ILE 48 4.09 +/- 0.67 59.834% * 65.6150% (0.26 3.13 6.31) = 73.977% kept HN GLU- 64 - QD1 ILE 48 4.89 +/- 0.91 40.166% * 34.3850% (0.72 0.58 0.75) = 26.023% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1130 (7.31, 0.39, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.548, support = 5.45, residual support = 127.9: HN ILE 48 - QD1 ILE 48 3.37 +/- 0.93 49.330% * 56.0481% (0.53 5.89 152.94) = 80.003% kept HN VAL 47 - QD1 ILE 48 4.96 +/- 1.29 16.298% * 41.6263% (0.62 3.75 28.02) = 19.631% kept HZ PHE 34 - QD1 ILE 48 9.86 +/- 2.34 10.074% * 0.4374% (0.22 0.11 0.02) = 0.128% kept QD PHE 34 - QD1 ILE 48 10.12 +/- 1.79 3.464% * 1.1424% (0.56 0.11 0.02) = 0.115% kept QE PHE 34 - QD1 ILE 48 9.15 +/- 1.89 7.233% * 0.4374% (0.22 0.11 0.02) = 0.092% HZ2 TRP 51 - QD1 ILE 48 9.45 +/- 2.70 13.065% * 0.0770% (0.22 0.02 2.17) = 0.029% HN ARG+ 84 - QD1 ILE 48 17.64 +/- 3.67 0.535% * 0.2313% (0.65 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1131 (6.37, 4.29, 14.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (4.71, 0.39, 14.05 ppm): 5 chemical-shift based assignments, quality = 0.319, support = 1.85, residual support = 5.1: HA THR 61 - QD1 ILE 48 2.73 +/- 1.27 65.861% * 47.9152% (0.24 2.21 6.31) = 79.524% kept HA2 GLY 30 - QD1 ILE 48 8.15 +/- 2.56 15.360% * 29.1958% (0.73 0.44 0.02) = 11.301% kept HA PRO 31 - QD1 ILE 48 8.42 +/- 2.24 16.424% * 22.1088% (0.53 0.46 0.85) = 9.150% kept HA ASN 89 - QD1 ILE 48 13.91 +/- 2.66 1.760% * 0.4673% (0.26 0.02 0.02) = 0.021% HA ASN 119 - QD1 ILE 48 17.81 +/- 3.54 0.595% * 0.3129% (0.17 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1145 (3.87, 0.39, 14.06 ppm): 11 chemical-shift based assignments, quality = 0.355, support = 6.3, residual support = 141.1: T HA ILE 48 - QD1 ILE 48 3.06 +/- 0.76 59.792% * 83.6950% (0.34 10.00 6.67 152.94) = 92.197% kept HA LYS+ 44 - QD1 ILE 48 5.55 +/- 2.30 31.289% * 13.4389% (0.54 1.00 2.02 0.61) = 7.747% kept T HB3 SER 88 - QD1 ILE 48 14.11 +/- 2.64 1.054% * 1.7376% (0.70 10.00 0.02 0.02) = 0.034% HA VAL 87 - QD1 ILE 48 15.16 +/- 4.15 1.748% * 0.1895% (0.77 1.00 0.02 0.02) = 0.006% HA ASN 89 - QD1 ILE 48 13.91 +/- 2.66 1.246% * 0.1830% (0.74 1.00 0.02 0.02) = 0.004% HD2 PRO 116 - QD1 ILE 48 14.37 +/- 3.19 1.547% * 0.1455% (0.59 1.00 0.02 0.02) = 0.004% HB2 SER 85 - QD1 ILE 48 15.33 +/- 3.23 0.801% * 0.1964% (0.80 1.00 0.02 0.02) = 0.003% HA VAL 125 - QD1 ILE 48 21.99 +/- 5.78 0.694% * 0.1604% (0.65 1.00 0.02 0.02) = 0.002% HD2 PRO 86 - QD1 ILE 48 15.21 +/- 2.49 0.669% * 0.1296% (0.53 1.00 0.02 0.02) = 0.002% HD3 PRO 86 - QD1 ILE 48 14.91 +/- 2.54 0.734% * 0.0898% (0.36 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QD1 ILE 48 17.82 +/- 3.66 0.426% * 0.0343% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1146 (3.44, 0.39, 14.04 ppm): 9 chemical-shift based assignments, quality = 0.664, support = 5.25, residual support = 44.0: T HA VAL 62 - QD1 ILE 48 3.48 +/- 1.73 40.710% * 82.4671% (0.76 10.00 5.00 23.53) = 83.723% kept T HA ILE 48 - QD1 ILE 48 3.06 +/- 0.76 39.883% * 15.9523% (0.15 10.00 6.67 152.94) = 15.866% kept HD3 PRO 31 - QD1 ILE 48 7.77 +/- 2.51 12.586% * 1.2786% (0.14 1.00 1.75 0.85) = 0.401% kept HB2 SER 69 - QD1 ILE 48 9.85 +/- 2.18 3.190% * 0.0722% (0.67 1.00 0.02 0.02) = 0.006% HA THR 39 - QD1 ILE 48 11.75 +/- 1.35 0.904% * 0.0572% (0.53 1.00 0.02 0.02) = 0.001% HA ASN 89 - QD1 ILE 48 13.91 +/- 2.66 1.557% * 0.0311% (0.29 1.00 0.02 0.02) = 0.001% HA VAL 80 - QD1 ILE 48 18.66 +/- 3.99 0.331% * 0.0505% (0.47 1.00 0.02 0.02) = 0.000% HB THR 79 - QD1 ILE 48 20.29 +/- 3.56 0.204% * 0.0746% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - QD1 ILE 48 13.20 +/- 2.06 0.635% * 0.0165% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.45, 4.23, 55.31 ppm): 4 chemical-shift based assignments, quality = 0.222, support = 2.23, residual support = 5.21: T HG3 GLU- 45 - HA ALA 42 6.06 +/- 2.81 36.148% * 67.7810% (0.27 10.00 2.16 5.27) = 70.361% kept T HG2 GLU- 45 - HA ALA 42 6.10 +/- 2.55 32.574% * 30.4560% (0.12 10.00 2.45 5.27) = 28.489% kept HB VAL 40 - HA ALA 42 7.98 +/- 0.21 23.427% * 1.6830% (0.13 1.00 1.00 0.02) = 1.132% kept HA1 GLY 58 - HA ALA 42 14.02 +/- 2.74 7.851% * 0.0801% (0.31 1.00 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 4 structures by 0.45 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): 14 chemical-shift based assignments, quality = 0.292, support = 0.02, residual support = 0.02: HB2 GLU- 50 - HA ALA 42 11.29 +/- 2.81 20.642% * 10.0495% (0.33 0.02 0.02) = 26.726% kept HB3 PRO 52 - HA ALA 42 16.67 +/- 4.17 9.072% * 10.6709% (0.35 0.02 0.02) = 12.472% kept HG3 GLU- 75 - HA ALA 42 18.00 +/- 4.68 10.455% * 9.0931% (0.30 0.02 0.02) = 12.249% kept HG3 GLU- 18 - HA ALA 42 15.42 +/- 2.19 8.610% * 10.5062% (0.34 0.02 0.02) = 11.655% kept HG3 MET 118 - HA ALA 42 22.52 +/- 4.99 5.145% * 10.8864% (0.35 0.02 0.02) = 7.216% kept HA1 GLY 58 - HA ALA 42 14.02 +/- 2.74 12.096% * 4.0188% (0.13 0.02 0.02) = 6.263% kept HG2 GLU- 56 - HA ALA 42 17.08 +/- 3.69 7.869% * 5.7276% (0.19 0.02 0.02) = 5.807% kept HG3 MET 126 - HA ALA 42 26.68 +/- 8.32 4.808% * 8.3197% (0.27 0.02 0.02) = 5.154% kept HG3 GLU- 107 - HA ALA 42 24.14 +/- 5.16 2.862% * 10.2981% (0.34 0.02 0.02) = 3.797% kept HG3 GLU- 54 - HA ALA 42 17.76 +/- 2.81 5.898% * 4.4756% (0.15 0.02 0.02) = 3.401% kept HG3 GLU- 109 - HA ALA 42 25.57 +/- 4.61 1.874% * 9.0931% (0.30 0.02 0.02) = 2.196% kept HB2 LYS+ 113 - HA ALA 42 21.49 +/- 3.47 3.546% * 3.0268% (0.10 0.02 0.02) = 1.383% kept HG2 MET 126 - HA ALA 42 26.74 +/- 8.63 4.814% * 1.6797% (0.05 0.02 0.02) = 1.042% kept HB VAL 80 - HA ALA 42 24.39 +/- 4.35 2.310% * 2.1544% (0.07 0.02 0.02) = 0.641% kept Distance limit 5.50 A violated in 19 structures by 3.39 A, eliminated. Peak unassigned. Peak 1149 (2.05, 0.39, 14.06 ppm): 13 chemical-shift based assignments, quality = 0.725, support = 2.46, residual support = 17.5: HB VAL 62 - QD1 ILE 48 4.10 +/- 1.47 27.296% * 57.1365% (0.78 2.97 23.53) = 73.640% kept HB2 GLU- 45 - QD1 ILE 48 5.49 +/- 1.79 13.307% * 20.9920% (0.80 1.07 0.80) = 13.190% kept HB3 GLU- 45 - QD1 ILE 48 5.12 +/- 2.12 20.658% * 7.3001% (0.40 0.75 0.80) = 7.121% kept HB3 PRO 31 - QD1 ILE 48 8.69 +/- 2.39 12.338% * 8.5243% (0.23 1.54 0.85) = 4.966% kept HB2 LYS+ 44 - QD1 ILE 48 6.21 +/- 2.49 16.736% * 0.9139% (0.23 0.16 0.61) = 0.722% kept HB3 GLU- 75 - QD1 ILE 48 14.06 +/- 3.23 1.661% * 3.8255% (0.56 0.28 0.02) = 0.300% kept HG3 ARG+ 53 - QD1 ILE 48 10.58 +/- 2.18 3.374% * 0.1498% (0.30 0.02 0.02) = 0.024% HG3 PRO 86 - QD1 ILE 48 14.55 +/- 2.38 0.907% * 0.3853% (0.78 0.02 0.02) = 0.016% HB3 LYS+ 110 - QD1 ILE 48 18.11 +/- 3.72 0.502% * 0.3197% (0.65 0.02 0.02) = 0.008% HB3 GLU- 107 - QD1 ILE 48 19.01 +/- 4.17 0.419% * 0.2583% (0.53 0.02 0.02) = 0.005% HG2 PRO 116 - QD1 ILE 48 14.84 +/- 3.10 1.322% * 0.0540% (0.11 0.02 0.02) = 0.003% HB2 PRO 112 - QD1 ILE 48 15.66 +/- 2.57 0.762% * 0.0790% (0.16 0.02 0.02) = 0.003% HB3 PRO 112 - QD1 ILE 48 15.54 +/- 2.68 0.719% * 0.0616% (0.13 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 10 chemical-shift based assignments, quality = 0.22, support = 0.268, residual support = 0.054: HG3 PRO 104 - HA LEU 90 6.08 +/- 1.33 31.015% * 16.0338% (0.18 0.23 0.11) = 38.502% kept HG3 PRO 116 - HA LEU 90 10.13 +/- 2.58 13.052% * 35.0070% (0.29 0.31 0.02) = 35.375% kept HB2 PRO 116 - HA LEU 90 11.00 +/- 2.57 8.051% * 16.3987% (0.08 0.52 0.02) = 10.222% kept HB3 GLU- 109 - HA LEU 90 12.79 +/- 4.05 7.123% * 13.7525% (0.29 0.12 0.02) = 7.584% kept HB2 GLU- 75 - HA LEU 90 12.90 +/- 2.97 6.402% * 6.2586% (0.17 0.10 0.02) = 3.102% kept HB3 LYS+ 55 - HA LEU 90 19.60 +/- 5.81 3.846% * 7.3073% (0.23 0.08 0.02) = 2.176% kept HG3 PRO 31 - HA LEU 90 13.34 +/- 4.18 8.470% * 1.8134% (0.24 0.02 0.02) = 1.189% kept HB VAL 122 - HA LEU 90 15.61 +/- 5.66 6.134% * 2.2596% (0.29 0.02 0.02) = 1.073% kept HG2 PRO 112 - HA LEU 90 12.24 +/- 3.76 9.843% * 0.7725% (0.10 0.02 0.02) = 0.589% kept HB2 LYS+ 108 - HA LEU 90 13.73 +/- 3.08 6.064% * 0.3966% (0.05 0.02 0.02) = 0.186% kept Distance limit 5.50 A violated in 1 structures by 0.44 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 1151 (1.74, 0.39, 14.04 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 6.05, residual support = 152.5: O T HB ILE 48 - QD1 ILE 48 2.64 +/- 0.49 86.257% * 97.9178% (0.41 10.0 10.00 6.06 152.94) = 99.730% kept HB3 GLU- 50 - QD1 ILE 48 6.89 +/- 1.76 11.837% * 1.9218% (0.73 1.0 1.00 0.22 1.80) = 0.269% kept HB VAL 94 - QD1 ILE 48 14.12 +/- 2.87 1.068% * 0.0906% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB2 ARG+ 84 - QD1 ILE 48 17.65 +/- 3.97 0.838% * 0.0699% (0.29 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1152 (1.59, 4.29, 55.42 ppm): 9 chemical-shift based assignments, quality = 0.423, support = 2.41, residual support = 5.41: T HG LEU 17 - HA LEU 90 8.67 +/- 4.06 20.999% * 84.2141% (0.42 10.00 2.47 5.55) = 85.545% kept HB3 LEU 17 - HA LEU 90 8.71 +/- 4.48 22.604% * 10.8887% (0.46 1.00 2.39 5.55) = 11.906% kept HG3 LYS+ 110 - HA LEU 90 13.10 +/- 4.76 15.354% * 1.6172% (0.32 1.00 0.50 0.14) = 1.201% kept HG2 LYS+ 110 - HA LEU 90 13.32 +/- 4.08 9.077% * 1.8388% (0.30 1.00 0.62 0.14) = 0.807% kept HB ILE 19 - HA LEU 90 11.23 +/- 3.07 12.490% * 0.4490% (0.46 1.00 0.10 0.02) = 0.271% kept HD3 LYS+ 32 - HA LEU 90 15.20 +/- 4.48 5.897% * 0.6505% (0.56 1.00 0.12 0.02) = 0.186% kept HB3 LYS+ 32 - HA LEU 90 14.47 +/- 4.17 6.481% * 0.1726% (0.86 1.00 0.02 0.02) = 0.054% HG3 LYS+ 60 - HA LEU 90 20.24 +/- 6.89 3.948% * 0.0980% (0.49 1.00 0.02 0.35) = 0.019% HD3 LYS+ 60 - HA LEU 90 19.82 +/- 5.96 3.148% * 0.0711% (0.36 1.00 0.02 0.35) = 0.011% Distance limit 4.81 A violated in 8 structures by 1.72 A, kept. Peak 1153 (1.47, 0.39, 14.05 ppm): 4 chemical-shift based assignments, quality = 0.804, support = 4.33, residual support = 16.1: HB3 LEU 67 - QD1 ILE 48 4.44 +/- 1.68 71.743% * 99.5332% (0.80 4.34 16.13) = 99.941% kept QB ALA 70 - QD1 ILE 48 10.45 +/- 1.72 7.342% * 0.2605% (0.46 0.02 0.02) = 0.027% HG LEU 74 - QD1 ILE 48 11.50 +/- 2.89 14.348% * 0.1258% (0.22 0.02 0.02) = 0.025% HG LEU 90 - QD1 ILE 48 15.88 +/- 4.64 6.567% * 0.0806% (0.14 0.02 0.02) = 0.007% Distance limit 4.72 A violated in 1 structures by 0.52 A, kept. Peak 1154 (1.14, 0.40, 14.02 ppm): 7 chemical-shift based assignments, quality = 0.579, support = 0.889, residual support = 0.578: HG3 LYS+ 32 - QD1 ILE 48 10.22 +/- 2.93 20.047% * 82.4761% (0.58 0.99 0.65) = 89.015% kept QB ALA 33 - QD1 ILE 48 11.23 +/- 2.20 11.067% * 12.2520% (0.58 0.15 0.02) = 7.300% kept HG3 PRO 59 - QD1 ILE 48 6.83 +/- 1.54 34.445% * 0.8239% (0.29 0.02 0.02) = 1.528% kept HG LEU 74 - QD1 ILE 48 11.50 +/- 2.89 12.564% * 1.9997% (0.70 0.02 0.02) = 1.353% kept QG2 THR 96 - QD1 ILE 48 11.83 +/- 2.81 12.505% * 0.6836% (0.24 0.02 0.02) = 0.460% kept HD3 LYS+ 111 - QD1 ILE 48 18.81 +/- 3.56 3.054% * 1.4553% (0.51 0.02 0.02) = 0.239% kept QG2 THR 106 - QD1 ILE 48 15.66 +/- 2.76 6.318% * 0.3092% (0.11 0.02 0.02) = 0.105% kept Distance limit 5.50 A violated in 4 structures by 0.79 A, kept. Peak 1155 (0.95, 0.40, 14.04 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 5.08, residual support = 19.8: QG2 VAL 62 - QD1 ILE 48 2.81 +/- 1.38 50.982% * 52.4818% (0.69 5.84 23.53) = 81.869% kept QG2 ILE 29 - QD1 ILE 48 5.29 +/- 1.61 15.213% * 19.1601% (0.74 2.00 4.22) = 8.919% kept HG12 ILE 29 - QD1 ILE 48 7.15 +/- 1.70 11.437% * 13.7384% (0.67 1.59 4.22) = 4.808% kept HG3 LYS+ 63 - QD1 ILE 48 6.53 +/- 1.17 12.159% * 10.9958% (0.78 1.08 0.02) = 4.091% kept HG12 ILE 68 - QD1 ILE 48 8.85 +/- 1.62 2.868% * 3.2675% (0.74 0.34 0.02) = 0.287% kept QD1 LEU 17 - QD1 ILE 48 10.21 +/- 2.98 4.713% * 0.1008% (0.39 0.02 0.02) = 0.015% HG LEU 74 - QD1 ILE 48 11.50 +/- 2.89 2.127% * 0.1466% (0.57 0.02 0.02) = 0.010% QG1 VAL 105 - QD1 ILE 48 14.34 +/- 2.41 0.500% * 0.1090% (0.42 0.02 0.02) = 0.002% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.84, 4.28, 55.45 ppm): 13 chemical-shift based assignments, quality = 0.388, support = 2.32, residual support = 6.96: T QD2 LEU 90 - HA LEU 90 2.95 +/- 0.59 31.294% * 23.4021% (0.28 10.00 2.74 13.16) = 42.510% kept T QG1 VAL 94 - HA LEU 90 5.49 +/- 2.58 18.786% * 37.8898% (0.53 10.00 1.67 0.59) = 41.316% kept T QD2 LEU 17 - HA LEU 90 7.66 +/- 3.03 7.180% * 30.3509% (0.36 10.00 2.61 5.55) = 12.650% kept QD1 LEU 90 - HA LEU 90 3.31 +/- 0.62 24.339% * 2.2534% (0.13 1.00 4.13 13.16) = 3.184% kept T HG LEU 74 - HA LEU 90 10.43 +/- 3.31 1.340% * 1.4515% (0.28 10.00 0.12 0.02) = 0.113% kept T HG2 LYS+ 117 - HA LEU 90 14.62 +/- 3.30 0.709% * 2.4624% (0.59 10.00 0.10 0.02) = 0.101% kept T HG3 LYS+ 117 - HA LEU 90 14.57 +/- 3.43 0.818% * 1.9894% (0.48 10.00 0.10 0.02) = 0.094% HG3 LYS+ 113 - HA LEU 90 13.12 +/- 4.27 4.759% * 0.0378% (0.45 1.00 0.02 0.02) = 0.010% HB ILE 101 - HA LEU 90 11.17 +/- 3.07 5.672% * 0.0304% (0.36 1.00 0.02 0.02) = 0.010% HG2 LYS+ 113 - HA LEU 90 12.88 +/- 4.24 2.121% * 0.0499% (0.59 1.00 0.02 0.02) = 0.006% QD1 ILE 29 - HA LEU 90 12.53 +/- 3.83 1.426% * 0.0618% (0.73 1.00 0.02 0.02) = 0.005% QG2 ILE 100 - HA LEU 90 11.80 +/- 3.08 0.874% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA LEU 90 12.56 +/- 3.32 0.681% * 0.0109% (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 1158 (0.71, 0.39, 14.05 ppm): 11 chemical-shift based assignments, quality = 0.773, support = 6.59, residual support = 148.7: QG2 ILE 48 - QD1 ILE 48 2.30 +/- 0.63 54.410% * 87.4882% (0.78 6.77 152.94) = 96.935% kept HG LEU 67 - QD1 ILE 48 4.91 +/- 1.70 18.562% * 6.8170% (0.48 0.85 16.13) = 2.577% kept QD1 ILE 68 - QD1 ILE 48 7.13 +/- 1.53 4.113% * 3.0371% (0.48 0.38 0.02) = 0.254% kept HG3 LYS+ 66 - QD1 ILE 48 7.03 +/- 1.75 4.865% * 1.8560% (0.22 0.51 0.02) = 0.184% kept HG2 PRO 59 - QD1 ILE 48 6.99 +/- 1.72 9.501% * 0.1706% (0.52 0.02 0.02) = 0.033% QG2 ILE 101 - QD1 ILE 48 11.06 +/- 2.74 1.423% * 0.2434% (0.74 0.02 0.02) = 0.007% QG2 VAL 40 - QD1 ILE 48 9.29 +/- 1.95 1.007% * 0.2202% (0.67 0.02 0.02) = 0.005% QD1 ILE 19 - QD1 ILE 48 8.61 +/- 1.97 2.315% * 0.0522% (0.16 0.02 0.02) = 0.002% HG LEU 74 - QD1 ILE 48 11.50 +/- 2.89 1.516% * 0.0388% (0.12 0.02 0.02) = 0.001% HG12 ILE 19 - QD1 ILE 48 10.06 +/- 2.56 1.623% * 0.0357% (0.11 0.02 0.02) = 0.001% QG2 VAL 94 - QD1 ILE 48 11.40 +/- 2.13 0.668% * 0.0407% (0.12 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1160 (0.39, 0.39, 14.04 ppm): 1 diagonal assignment: QD1 ILE 48 - QD1 ILE 48 (0.76) kept Peak 1163 (7.74, 4.23, 55.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1164 (6.79, 4.29, 55.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1174 (6.12, 4.39, 54.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1180 (4.47, 0.80, 12.73 ppm): 12 chemical-shift based assignments, quality = 0.555, support = 1.85, residual support = 17.8: HA ILE 100 - QD1 ILE 100 2.83 +/- 0.69 38.903% * 40.3571% (0.61 2.07 21.07) = 65.505% kept HA VAL 99 - QD1 ILE 100 3.73 +/- 0.91 25.481% * 16.0315% (0.31 1.60 11.68) = 17.043% kept HA ILE 101 - QD1 ILE 100 5.01 +/- 0.96 14.576% * 25.9548% (0.59 1.39 12.40) = 15.785% kept HA VAL 73 - QD1 ILE 100 8.37 +/- 2.15 3.650% * 5.6547% (0.44 0.40 0.02) = 0.861% kept HA ASN 89 - QD1 ILE 100 9.73 +/- 1.70 1.492% * 9.7966% (0.49 0.63 0.28) = 0.610% kept HA ALA 103 - QD1 ILE 100 9.06 +/- 1.61 2.184% * 0.4613% (0.72 0.02 0.02) = 0.042% HA PRO 86 - QD1 ILE 100 11.34 +/- 2.51 1.917% * 0.4230% (0.66 0.02 0.02) = 0.034% HA LYS+ 32 - QD1 ILE 100 10.26 +/- 2.37 1.639% * 0.4502% (0.71 0.02 0.02) = 0.031% HA GLU- 50 - QD1 ILE 100 11.93 +/- 3.17 2.516% * 0.2761% (0.43 0.02 0.02) = 0.029% HA CYS 123 - QD1 ILE 100 15.98 +/- 5.04 2.999% * 0.1830% (0.29 0.02 0.02) = 0.023% HA ASN 76 - QD1 ILE 100 9.44 +/- 1.96 1.966% * 0.2761% (0.43 0.02 0.02) = 0.023% HA SER 77 - QD1 ILE 100 10.13 +/- 2.59 2.677% * 0.1356% (0.21 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.81, 0.80, 12.76 ppm): 1 diagonal assignment: QD1 ILE 100 - QD1 ILE 100 (0.57) kept Peak 1199 (0.65, 0.81, 12.77 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 0.02: QG1 VAL 62 - QD1 ILE 100 11.64 +/- 3.46 100.000% *100.0000% (0.33 0.02 0.02) = 100.000% kept Distance limit 4.08 A violated in 19 structures by 7.56 A, eliminated. Peak unassigned. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.255, support = 2.0, residual support = 12.9: O HN ALA 70 - HA ALA 70 2.39 +/- 0.20 99.665% * 99.8372% (0.25 10.0 2.00 12.89) = 99.999% kept HE1 TRP 51 - HA ALA 70 19.62 +/- 4.14 0.335% * 0.1628% (0.42 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1231 (8.49, 4.22, 53.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.369, support = 2.97, residual support = 17.3: O HN GLY 71 - HA ALA 70 2.93 +/- 0.56 94.594% * 99.8537% (0.37 10.0 2.97 17.30) = 99.996% kept HN ALA 103 - HA ALA 70 13.71 +/- 3.34 3.215% * 0.0936% (0.35 1.0 0.02 0.02) = 0.003% HN LYS+ 108 - HA ALA 70 18.93 +/- 5.73 2.191% * 0.0527% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1233 (6.07, 4.37, 53.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (4.10, 4.09, 53.29 ppm): 1 diagonal assignment: HA ALA 70 - HA ALA 70 (0.63) kept Peak 1237 (1.49, 4.09, 53.26 ppm): 6 chemical-shift based assignments, quality = 0.564, support = 2.23, residual support = 12.9: O T QB ALA 70 - HA ALA 70 2.13 +/- 0.02 88.343% * 99.7893% (0.56 10.0 10.00 2.23 12.89) = 99.995% kept HG3 LYS+ 72 - HA ALA 70 6.91 +/- 1.43 5.869% * 0.0353% (0.20 1.0 1.00 0.02 1.88) = 0.002% HB2 LYS+ 72 - HA ALA 70 7.09 +/- 1.07 3.275% * 0.0464% (0.26 1.0 1.00 0.02 1.88) = 0.002% HB3 LEU 67 - HA ALA 70 10.79 +/- 1.00 0.752% * 0.0464% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 70 10.72 +/- 2.21 1.327% * 0.0242% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 21.89 +/- 5.69 0.434% * 0.0585% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1238 (1.37, 4.23, 53.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1239 (8.25, 4.24, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1240 (4.32, 4.31, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1241 (4.25, 4.24, 52.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1245 (4.08, 4.25, 53.15 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 2.75, residual support = 10.7: HA ASN 89 - HA ALA 91 6.01 +/- 0.40 42.745% * 97.6443% (0.20 2.75 10.78) = 99.651% kept HA ALA 70 - HA ALA 91 12.99 +/- 4.98 16.642% * 0.3734% (0.10 0.02 0.02) = 0.148% kept HA VAL 105 - HA ALA 91 7.75 +/- 2.45 29.435% * 0.1580% (0.04 0.02 0.02) = 0.111% kept HA LYS+ 44 - HA ALA 91 18.29 +/- 2.69 2.131% * 0.5462% (0.15 0.02 0.02) = 0.028% HB3 SER 77 - HA ALA 91 15.39 +/- 3.89 5.874% * 0.1518% (0.04 0.02 0.02) = 0.021% HB2 SER 49 - HA ALA 91 21.22 +/- 4.63 1.975% * 0.4305% (0.12 0.02 0.02) = 0.020% HA LYS+ 63 - HA ALA 91 23.34 +/- 4.53 1.198% * 0.6957% (0.19 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.28 A, kept. Peak 1246 (3.95, 4.26, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.339, support = 2.59, residual support = 10.2: HA ASN 89 - HA ALA 91 6.01 +/- 0.40 33.249% * 88.4716% (0.34 2.75 10.78) = 93.055% kept HA ALA 93 - HA ALA 91 6.80 +/- 0.40 23.512% * 8.5592% (0.27 0.34 3.07) = 6.366% kept HA1 GLY 114 - HA ALA 91 13.28 +/- 4.65 15.518% * 0.6485% (0.35 0.02 0.02) = 0.318% kept HB3 SER 77 - HA ALA 91 15.39 +/- 3.89 3.380% * 0.5876% (0.31 0.02 0.02) = 0.063% HA LEU 74 - HA ALA 91 11.31 +/- 3.60 8.646% * 0.2042% (0.11 0.02 0.02) = 0.056% HB3 CYS 121 - HA ALA 91 15.43 +/- 5.11 5.948% * 0.2720% (0.15 0.02 0.02) = 0.051% HA VAL 122 - HA ALA 91 16.61 +/- 5.04 3.319% * 0.3481% (0.19 0.02 0.02) = 0.037% HA LYS+ 44 - HA ALA 91 18.29 +/- 2.69 1.557% * 0.6361% (0.34 0.02 0.02) = 0.031% HB THR 96 - HA ALA 91 13.82 +/- 2.05 3.423% * 0.1650% (0.09 0.02 0.02) = 0.018% HA ILE 48 - HA ALA 91 19.81 +/- 3.63 1.450% * 0.1078% (0.06 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 1247 (1.39, 4.32, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1251 (9.57, 4.37, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1253 (8.22, 4.31, 52.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1258 (1.43, 4.38, 52.52 ppm): 10 chemical-shift based assignments, quality = 0.16, support = 1.98, residual support = 13.9: O T QB ALA 37 - HA ALA 37 2.13 +/- 0.01 86.213% * 87.5221% (0.16 10.0 10.00 1.97 13.95) = 98.647% kept QG2 THR 38 - HA ALA 37 4.87 +/- 0.83 10.101% * 10.2009% (0.16 1.0 1.00 2.33 7.89) = 1.347% kept QB ALA 42 - HA ALA 37 8.54 +/- 0.93 1.594% * 0.0752% (0.14 1.0 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 108 - HA ALA 37 27.18 +/- 5.36 0.065% * 1.4624% (0.27 1.0 10.00 0.02 0.02) = 0.001% HG LEU 90 - HA ALA 37 19.39 +/- 5.42 0.771% * 0.1123% (0.20 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HA ALA 37 14.40 +/- 2.76 0.592% * 0.1462% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HA ALA 37 21.23 +/- 4.69 0.180% * 0.1238% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 37 16.39 +/- 3.28 0.297% * 0.0564% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA ALA 37 22.52 +/- 3.67 0.098% * 0.1492% (0.27 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA ALA 37 24.19 +/- 4.75 0.090% * 0.1515% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.11, 4.38, 52.53 ppm): 8 chemical-shift based assignments, quality = 0.2, support = 0.02, residual support = 0.02: QG2 THR 96 - HA ALA 37 12.37 +/- 4.67 21.908% * 16.3642% (0.22 0.02 0.02) = 33.849% kept HG LEU 74 - HA ALA 37 16.39 +/- 3.28 7.638% * 22.4342% (0.30 0.02 0.02) = 16.179% kept QB ALA 33 - HA ALA 37 9.18 +/- 0.87 29.479% * 5.6193% (0.08 0.02 0.02) = 15.640% kept QG2 THR 61 - HA ALA 37 17.41 +/- 2.42 5.790% * 22.3362% (0.30 0.02 0.02) = 12.210% kept QG2 THR 79 - HA ALA 37 20.87 +/- 4.90 5.318% * 15.4799% (0.21 0.02 0.02) = 7.772% kept QG2 THR 95 - HA ALA 37 12.92 +/- 4.01 16.236% * 4.4598% (0.06 0.02 0.02) = 6.837% kept HG3 LYS+ 32 - HA ALA 37 13.26 +/- 2.27 12.196% * 5.6193% (0.08 0.02 0.02) = 6.471% kept HD3 LYS+ 111 - HA ALA 37 28.26 +/- 4.30 1.436% * 7.6871% (0.10 0.02 0.02) = 1.042% kept Distance limit 5.50 A violated in 15 structures by 2.31 A, eliminated. Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.174, support = 0.02, residual support = 0.02: QE TYR 83 - QD1 ILE 101 6.37 +/- 3.73 64.816% * 53.3284% (0.18 0.02 0.02) = 67.794% kept HZ3 TRP 51 - QD1 ILE 101 10.18 +/- 2.02 35.184% * 46.6716% (0.16 0.02 0.02) = 32.206% kept Distance limit 5.50 A violated in 5 structures by 1.13 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.14, support = 2.88, residual support = 15.4: HA HIS+ 98 - QD1 ILE 101 5.83 +/- 1.68 41.463% * 56.4276% (0.16 2.75 3.43) = 50.741% kept HA GLN 102 - QD1 ILE 101 4.98 +/- 0.78 52.433% * 43.2846% (0.11 3.01 27.81) = 49.221% kept HA ALA 33 - QD1 ILE 101 11.27 +/- 1.97 6.104% * 0.2878% (0.11 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): 13 chemical-shift based assignments, quality = 0.134, support = 1.66, residual support = 2.81: T HA VAL 73 - QD1 ILE 101 6.16 +/- 1.15 21.328% * 61.8676% (0.09 10.00 1.64 2.96) = 72.594% kept HA ASN 89 - QD1 ILE 101 7.86 +/- 1.50 12.777% * 24.8760% (0.29 1.00 2.10 3.15) = 17.486% kept HA GLU- 18 - QD1 ILE 101 7.16 +/- 2.18 18.236% * 7.4963% (0.14 1.00 1.33 1.53) = 7.521% kept HA ASP- 82 - QD1 ILE 101 9.56 +/- 3.12 13.781% * 2.2955% (0.25 1.00 0.23 0.02) = 1.740% kept T HA LYS+ 110 - QD1 ILE 101 13.41 +/- 2.70 2.622% * 2.1067% (0.26 10.00 0.02 0.02) = 0.304% kept HA LYS+ 44 - QD1 ILE 101 10.15 +/- 3.11 11.918% * 0.2973% (0.07 1.00 0.11 0.02) = 0.195% kept HA ALA 42 - QD1 ILE 101 12.81 +/- 2.89 3.298% * 0.2020% (0.25 1.00 0.02 0.02) = 0.037% HB3 SER 49 - QD1 ILE 101 13.49 +/- 2.88 2.518% * 0.2188% (0.27 1.00 0.02 0.02) = 0.030% HA GLU- 109 - QD1 ILE 101 13.90 +/- 2.47 2.224% * 0.2472% (0.30 1.00 0.02 0.02) = 0.030% HA GLU- 64 - QD1 ILE 101 15.19 +/- 4.41 3.775% * 0.1327% (0.16 1.00 0.02 0.02) = 0.028% HA SER 49 - QD1 ILE 101 12.80 +/- 2.34 2.531% * 0.1037% (0.13 1.00 0.02 0.02) = 0.014% HA GLU- 54 - QD1 ILE 101 15.95 +/- 3.84 2.453% * 0.0860% (0.11 1.00 0.02 0.02) = 0.012% HA MET 126 - QD1 ILE 101 18.01 +/- 6.80 2.539% * 0.0701% (0.09 1.00 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Not enough quality. Peak unassigned. Peak 1271 (2.07, 0.55, 10.97 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 4.09, residual support = 13.2: HB3 GLU- 75 - QD1 ILE 101 3.99 +/- 1.37 36.626% * 97.5623% (0.34 4.11 13.23) = 99.541% kept HB3 LYS+ 120 - QD1 ILE 101 13.28 +/- 4.76 10.721% * 0.4603% (0.33 0.02 0.02) = 0.137% kept HG3 ARG+ 53 - QD1 ILE 101 15.56 +/- 4.04 7.629% * 0.5294% (0.38 0.02 0.02) = 0.113% kept HB2 GLU- 45 - QD1 ILE 101 12.24 +/- 3.91 10.256% * 0.2379% (0.17 0.02 0.02) = 0.068% HB2 LEU 43 - QD1 ILE 101 8.81 +/- 2.30 8.708% * 0.1810% (0.13 0.02 0.02) = 0.044% HD3 LYS+ 110 - QD1 ILE 101 14.15 +/- 3.23 3.657% * 0.2583% (0.18 0.02 0.02) = 0.026% HG3 PRO 86 - QD1 ILE 101 9.08 +/- 2.47 5.770% * 0.1181% (0.08 0.02 0.02) = 0.019% HB2 LYS+ 110 - QD1 ILE 101 13.59 +/- 3.08 2.664% * 0.2181% (0.15 0.02 0.02) = 0.016% HB VAL 62 - QD1 ILE 101 14.29 +/- 4.05 3.480% * 0.1181% (0.08 0.02 0.02) = 0.011% HA1 GLY 58 - QD1 ILE 101 13.62 +/- 3.39 4.828% * 0.0809% (0.06 0.02 0.02) = 0.011% HB VAL 87 - QD1 ILE 101 11.25 +/- 2.71 4.765% * 0.0718% (0.05 0.02 0.02) = 0.010% HB VAL 125 - QD1 ILE 101 18.25 +/- 5.92 0.898% * 0.1638% (0.12 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1272 (1.63, 0.55, 10.95 ppm): 12 chemical-shift based assignments, quality = 0.314, support = 3.43, residual support = 37.8: O T HG12 ILE 101 - QD1 ILE 101 2.14 +/- 0.01 58.173% * 86.8214% (0.31 10.0 10.00 3.47 38.80) = 96.398% kept HB ILE 100 - QD1 ILE 101 4.36 +/- 1.07 17.452% * 10.4436% (0.31 1.0 1.00 2.41 12.40) = 3.479% kept T HG3 ARG+ 84 - QD1 ILE 101 8.92 +/- 2.33 2.307% * 2.3225% (0.07 1.0 10.00 0.23 0.02) = 0.102% kept HG LEU 23 - QD1 ILE 101 9.22 +/- 1.97 3.603% * 0.0900% (0.33 1.0 1.00 0.02 0.02) = 0.006% HB3 MET 97 - QD1 ILE 101 6.27 +/- 1.68 6.297% * 0.0377% (0.14 1.0 1.00 0.02 0.02) = 0.005% HB2 LEU 67 - QD1 ILE 101 9.61 +/- 3.53 2.539% * 0.0868% (0.31 1.0 1.00 0.02 0.02) = 0.004% HB3 ARG+ 22 - QD1 ILE 101 7.71 +/- 2.61 3.729% * 0.0447% (0.16 1.0 1.00 0.02 0.71) = 0.003% HG3 LYS+ 78 - QD1 ILE 101 9.97 +/- 2.07 1.173% * 0.0630% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 17 - QD1 ILE 101 8.67 +/- 2.73 2.880% * 0.0182% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 ILE 101 13.30 +/- 3.25 0.808% * 0.0313% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 ILE 101 13.36 +/- 3.20 0.609% * 0.0283% (0.10 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 101 11.90 +/- 1.88 0.429% * 0.0124% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.27, 0.55, 10.96 ppm): 5 chemical-shift based assignments, quality = 0.286, support = 5.23, residual support = 28.2: T HG LEU 74 - QD1 ILE 101 3.20 +/- 0.78 41.198% * 92.6786% (0.29 10.00 5.57 28.18) = 90.973% kept HB3 LEU 74 - QD1 ILE 101 2.83 +/- 0.96 52.943% * 7.1509% (0.24 1.00 1.89 28.18) = 9.020% kept HG2 LYS+ 32 - QD1 ILE 101 11.00 +/- 2.07 1.707% * 0.1165% (0.37 1.00 0.02 0.02) = 0.005% QG2 THR 46 - QD1 ILE 101 10.10 +/- 3.25 3.284% * 0.0180% (0.06 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - QD1 ILE 101 15.29 +/- 3.50 0.868% * 0.0360% (0.11 1.00 0.02 0.02) = 0.001% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1274 (1.00, 0.55, 10.95 ppm): 4 chemical-shift based assignments, quality = 0.297, support = 3.4, residual support = 15.2: T QG1 VAL 99 - QD1 ILE 101 3.16 +/- 1.29 36.645% * 47.8727% (0.32 10.00 1.69 4.86) = 54.284% kept T HG LEU 74 - QD1 ILE 101 3.20 +/- 0.78 29.211% * 48.6949% (0.27 10.00 5.57 28.18) = 44.015% kept HG13 ILE 100 - QD1 ILE 101 5.07 +/- 1.16 15.814% * 3.1603% (0.20 1.00 1.80 12.40) = 1.546% kept HG2 LYS+ 20 - QD1 ILE 101 4.83 +/- 1.81 18.330% * 0.2721% (0.31 1.00 0.10 0.02) = 0.154% kept Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1275 (0.72, 0.55, 10.95 ppm): 8 chemical-shift based assignments, quality = 0.214, support = 3.58, residual support = 36.9: QG2 ILE 101 - QD1 ILE 101 2.36 +/- 0.60 44.313% * 71.0766% (0.25 3.22 38.80) = 83.395% kept HG LEU 74 - QD1 ILE 101 3.20 +/- 0.78 24.347% * 24.7819% (0.05 5.57 28.18) = 15.976% kept QD1 ILE 68 - QD1 ILE 101 5.37 +/- 1.61 7.111% * 2.3285% (0.26 0.10 0.02) = 0.438% kept HG2 PRO 59 - QD1 ILE 101 14.49 +/- 3.95 11.653% * 0.2588% (0.14 0.02 0.02) = 0.080% HG3 LYS+ 66 - QD1 ILE 101 10.92 +/- 4.64 6.815% * 0.2588% (0.14 0.02 0.02) = 0.047% QG2 VAL 40 - QD1 ILE 101 10.88 +/- 2.59 1.983% * 0.5572% (0.31 0.02 0.02) = 0.029% QG2 ILE 48 - QD1 ILE 101 9.41 +/- 2.37 1.641% * 0.5008% (0.28 0.02 0.02) = 0.022% HG LEU 67 - QD1 ILE 101 10.07 +/- 3.44 2.138% * 0.2374% (0.13 0.02 0.02) = 0.013% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.55, 0.55, 10.95 ppm): 1 diagonal assignment: QD1 ILE 101 - QD1 ILE 101 (0.33) kept Peak 1278 (6.27, 4.28, 10.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1280 (0.93, 0.92, 10.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (5.06, 3.93, 51.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (5.04, 3.84, 51.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1283 (4.85, 3.88, 51.10 ppm): 12 chemical-shift based assignments, quality = 0.111, support = 2.08, residual support = 4.27: HA ASN 89 - HD2 PRO 86 5.58 +/- 0.93 18.904% * 20.7565% (0.04 2.79 6.76) = 30.648% kept HA ASN 89 - HD2 PRO 116 9.45 +/- 2.02 8.230% * 47.4256% (0.17 1.69 1.76) = 30.487% kept HA ASN 89 - HD3 PRO 86 4.47 +/- 0.76 36.012% * 8.5664% (0.02 2.74 6.76) = 24.095% kept HA ILE 19 - HD2 PRO 116 12.54 +/- 3.21 9.399% * 19.2813% (0.29 0.39 0.25) = 14.155% kept HA THR 95 - HD2 PRO 86 13.96 +/- 3.05 5.027% * 0.5578% (0.17 0.02 0.02) = 0.219% kept HA THR 95 - HD2 PRO 116 17.38 +/- 2.96 0.847% * 2.1066% (0.62 0.02 0.02) = 0.139% kept HA ILE 19 - HD2 PRO 86 11.32 +/- 2.41 3.354% * 0.2620% (0.08 0.02 0.02) = 0.069% HA ILE 19 - HD3 PRO 86 10.81 +/- 2.60 6.732% * 0.1102% (0.03 0.02 0.02) = 0.058% HA THR 95 - HD3 PRO 86 13.70 +/- 2.38 2.364% * 0.2346% (0.07 0.02 0.02) = 0.043% HA SER 69 - HD2 PRO 116 17.03 +/- 2.71 0.846% * 0.5081% (0.15 0.02 0.02) = 0.034% HA SER 69 - HD2 PRO 86 15.42 +/- 2.76 2.790% * 0.1345% (0.04 0.02 0.02) = 0.029% HA SER 69 - HD3 PRO 86 14.90 +/- 2.99 5.493% * 0.0566% (0.02 0.02 0.02) = 0.024% Distance limit 4.90 A violated in 0 structures by 0.02 A, kept. Peak 1285 (3.86, 3.88, 51.10 ppm): 3 diagonal assignments: HD2 PRO 116 - HD2 PRO 116 (0.33) kept HD2 PRO 86 - HD2 PRO 86 (0.07) kept HD3 PRO 86 - HD3 PRO 86 (0.06) kept Peak 1286 (2.04, 3.88, 51.12 ppm): 48 chemical-shift based assignments, quality = 0.282, support = 3.36, residual support = 16.9: O HG2 PRO 116 - HD2 PRO 116 2.48 +/- 0.27 20.324% * 45.2037% (0.34 10.0 1.00 2.30 7.10) = 54.482% kept O HG3 PRO 86 - HD2 PRO 86 2.85 +/- 0.18 13.438% * 34.2855% (0.26 10.0 1.00 4.19 29.00) = 27.321% kept O T HG3 PRO 86 - HD3 PRO 86 2.36 +/- 0.18 23.603% * 12.2249% (0.09 10.0 10.00 5.61 29.00) = 17.111% kept HG3 PRO 86 - HD2 PRO 116 5.63 +/- 1.26 3.383% * 5.0533% (0.86 1.0 1.00 0.89 16.25) = 1.014% kept HB3 GLU- 107 - HD2 PRO 86 11.43 +/- 4.51 6.021% * 0.0343% (0.26 1.0 1.00 0.02 0.02) = 0.012% HB3 LYS+ 110 - HD2 PRO 116 11.19 +/- 2.90 1.549% * 0.1202% (0.91 1.0 1.00 0.02 0.02) = 0.011% HB2 PRO 112 - HD2 PRO 116 7.22 +/- 2.32 1.956% * 0.0586% (0.44 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 112 - HD2 PRO 116 7.39 +/- 2.42 2.314% * 0.0495% (0.38 1.0 1.00 0.02 0.02) = 0.007% T HB3 GLU- 45 - HD2 PRO 116 17.94 +/- 4.64 0.110% * 1.0060% (0.76 1.0 10.00 0.02 0.02) = 0.007% T HB2 GLU- 45 - HD2 PRO 116 18.07 +/- 4.80 0.101% * 0.8746% (0.66 1.0 10.00 0.02 0.02) = 0.005% HB3 GLU- 107 - HD2 PRO 116 14.96 +/- 4.38 0.437% * 0.1139% (0.86 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 107 - HD3 PRO 86 11.25 +/- 4.09 3.062% * 0.0122% (0.09 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 110 - HD2 PRO 86 9.86 +/- 3.40 1.021% * 0.0362% (0.27 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HD2 PRO 86 5.51 +/- 1.00 2.684% * 0.0136% (0.10 1.0 1.00 0.02 16.25) = 0.002% HB3 PRO 112 - HD2 PRO 86 8.78 +/- 3.23 1.543% * 0.0149% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HD2 PRO 86 8.92 +/- 2.69 1.218% * 0.0176% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HD3 PRO 86 9.83 +/- 3.55 1.665% * 0.0129% (0.10 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HD3 PRO 86 5.63 +/- 1.06 4.379% * 0.0049% (0.04 1.0 1.00 0.02 16.25) = 0.001% HB2 GLU- 18 - HD2 PRO 116 11.81 +/- 3.56 0.758% * 0.0238% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD2 PRO 116 14.14 +/- 3.28 0.198% * 0.0724% (0.55 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 45 - HD3 PRO 86 17.99 +/- 4.68 0.131% * 0.1079% (0.08 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 45 - HD3 PRO 86 18.23 +/- 4.75 0.121% * 0.0938% (0.07 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD2 PRO 86 11.20 +/- 2.69 0.465% * 0.0218% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HD2 PRO 116 14.86 +/- 2.86 0.129% * 0.0731% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HD2 PRO 86 10.25 +/- 2.80 1.212% * 0.0072% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HD2 PRO 116 18.00 +/- 3.54 0.090% * 0.0731% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 86 13.91 +/- 3.50 0.255% * 0.0220% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 86 8.19 +/- 2.20 0.963% * 0.0056% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 116 20.25 +/- 3.60 0.045% * 0.1139% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 86 8.92 +/- 2.87 0.958% * 0.0053% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HD3 PRO 86 9.05 +/- 2.37 0.754% * 0.0063% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 116 12.49 +/- 2.49 0.239% * 0.0186% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 86 18.33 +/- 4.51 0.139% * 0.0303% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 86 9.67 +/- 2.98 1.640% * 0.0026% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HD2 PRO 86 18.54 +/- 4.60 0.131% * 0.0263% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD3 PRO 86 7.55 +/- 2.29 1.650% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 11.40 +/- 2.41 0.361% * 0.0078% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 116 15.91 +/- 5.81 0.143% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 86 13.47 +/- 3.44 0.269% * 0.0078% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 86 21.13 +/- 3.29 0.043% * 0.0343% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 18.30 +/- 2.72 0.060% * 0.0220% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 116 21.09 +/- 3.51 0.040% * 0.0300% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 86 18.81 +/- 5.45 0.115% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 17.94 +/- 2.80 0.067% * 0.0078% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 86 20.72 +/- 3.14 0.043% * 0.0122% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 86 21.99 +/- 3.15 0.037% * 0.0090% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD3 PRO 86 18.45 +/- 5.42 0.099% * 0.0017% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 21.67 +/- 2.91 0.037% * 0.0032% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1287 (4.85, 3.83, 51.08 ppm): 12 chemical-shift based assignments, quality = 0.125, support = 1.73, residual support = 3.58: HA ASN 89 - HD3 PRO 86 4.47 +/- 0.76 42.727% * 12.9725% (0.02 2.74 6.76) = 44.839% kept HA ASN 89 - HD3 PRO 116 9.16 +/- 1.82 6.713% * 51.4484% (0.15 1.43 1.76) = 27.938% kept HA ILE 19 - HD3 PRO 116 12.09 +/- 3.42 10.894% * 27.8204% (0.27 0.44 0.25) = 24.519% kept HA THR 95 - HD3 PRO 112 17.97 +/- 6.65 15.031% * 1.3819% (0.30 0.02 0.02) = 1.680% kept HA ASN 89 - HD3 PRO 112 11.27 +/- 2.42 4.146% * 1.4421% (0.08 0.08 0.02) = 0.484% kept HA THR 95 - HD3 PRO 116 16.99 +/- 3.06 0.861% * 2.6947% (0.58 0.02 0.02) = 0.188% kept HA ILE 19 - HD3 PRO 86 10.81 +/- 2.60 7.934% * 0.1669% (0.04 0.02 0.02) = 0.107% kept HA ILE 19 - HD3 PRO 112 15.77 +/- 3.05 1.350% * 0.6491% (0.14 0.02 0.02) = 0.071% HA SER 69 - HD3 PRO 116 16.68 +/- 2.82 1.036% * 0.6499% (0.14 0.02 0.02) = 0.054% HA THR 95 - HD3 PRO 86 13.70 +/- 2.38 1.806% * 0.3552% (0.08 0.02 0.02) = 0.052% HA SER 69 - HD3 PRO 86 14.90 +/- 2.99 6.665% * 0.0857% (0.02 0.02 0.02) = 0.046% HA SER 69 - HD3 PRO 112 19.20 +/- 3.40 0.836% * 0.3333% (0.07 0.02 0.02) = 0.023% Distance limit 4.84 A violated in 0 structures by 0.03 A, kept. Not enough quality. Peak unassigned. Peak 1288 (4.60, 3.80, 50.88 ppm): 4 chemical-shift based assignments, quality = 0.0755, support = 1.32, residual support = 1.62: HA ASN 89 - HD3 PRO 116 9.16 +/- 1.82 34.999% * 88.2790% (0.07 1.43 1.76) = 92.230% kept HA ASN 89 - HD3 PRO 112 11.27 +/- 2.42 24.370% * 7.1874% (0.11 0.08 0.02) = 5.229% kept HA ASP- 25 - HD3 PRO 116 13.09 +/- 6.15 28.126% * 1.8211% (0.11 0.02 0.02) = 1.529% kept HA ASP- 25 - HD3 PRO 112 17.33 +/- 5.16 12.505% * 2.7125% (0.16 0.02 0.02) = 1.013% kept Distance limit 5.13 A violated in 17 structures by 2.54 A, eliminated. Peak unassigned. Peak 1296 (3.82, 3.81, 50.96 ppm): 2 diagonal assignments: HD3 PRO 116 - HD3 PRO 116 (0.42) kept HD3 PRO 112 - HD3 PRO 112 (0.21) kept Peak 1297 (3.80, 3.62, 50.82 ppm): 8 chemical-shift based assignments, quality = 0.131, support = 2.96, residual support = 8.0: O HD3 PRO 112 - HD2 PRO 112 1.75 +/- 0.00 96.310% * 99.5719% (0.13 10.0 2.96 8.00) = 99.998% kept HA ASN 89 - HD2 PRO 112 11.14 +/- 2.16 0.581% * 0.0871% (0.11 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HD2 PRO 112 14.98 +/- 4.92 2.122% * 0.0230% (0.03 1.0 0.02 0.02) = 0.001% HD3 PRO 116 - HD2 PRO 112 10.12 +/- 1.67 0.697% * 0.0387% (0.05 1.0 0.02 0.02) = 0.000% HA ILE 48 - HD2 PRO 112 19.61 +/- 2.86 0.087% * 0.0739% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 45 - HD2 PRO 112 21.24 +/- 3.53 0.077% * 0.0826% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 41 - HD2 PRO 112 24.93 +/- 4.14 0.045% * 0.0862% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HD2 PRO 112 20.26 +/- 3.34 0.081% * 0.0366% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1300 (3.63, 3.80, 50.86 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 2.96, residual support = 7.99: O T HD2 PRO 112 - HD3 PRO 112 1.75 +/- 0.00 95.912% * 96.1586% (0.17 10.0 10.00 2.96 8.00) = 99.929% kept HA ASN 89 - HD3 PRO 116 9.16 +/- 1.82 2.087% * 2.8511% (0.07 1.0 1.00 1.43 1.76) = 0.064% T HD2 PRO 112 - HD3 PRO 116 10.12 +/- 1.67 0.694% * 0.5726% (0.10 1.0 10.00 0.02 0.02) = 0.004% HA ASN 89 - HD3 PRO 112 11.27 +/- 2.42 0.568% * 0.2617% (0.12 1.0 1.00 0.08 0.02) = 0.002% HA ILE 48 - HD3 PRO 116 15.62 +/- 4.39 0.651% * 0.0582% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HD3 PRO 112 19.44 +/- 2.86 0.088% * 0.0977% (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 1301 (3.63, 3.62, 50.84 ppm): 1 diagonal assignment: HD2 PRO 112 - HD2 PRO 112 (0.16) kept Peak 1306 (3.47, 3.46, 50.89 ppm): 1 diagonal assignment: HD3 PRO 31 - HD3 PRO 31 (0.21) kept Peak 1310 (2.31, 3.88, 51.09 ppm): 15 chemical-shift based assignments, quality = 0.52, support = 3.61, residual support = 20.3: T HB3 PRO 86 - HD2 PRO 116 4.69 +/- 0.89 11.301% * 46.8319% (0.82 1.0 10.00 2.03 16.25) = 38.902% kept T HB2 PRO 86 - HD2 PRO 116 4.76 +/- 1.17 13.673% * 28.9788% (0.51 1.0 10.00 3.40 16.25) = 29.124% kept O T HB3 PRO 86 - HD2 PRO 86 3.62 +/- 0.20 20.815% * 11.8339% (0.21 10.0 10.00 5.50 29.00) = 18.106% kept O T HB2 PRO 86 - HD2 PRO 86 4.05 +/- 0.18 15.105% * 7.3226% (0.13 10.0 10.00 5.91 29.00) = 8.130% kept O T HB3 PRO 86 - HD3 PRO 86 3.99 +/- 0.12 15.485% * 3.0335% (0.05 10.0 10.00 5.94 29.00) = 3.453% kept O T HB2 PRO 86 - HD3 PRO 86 3.89 +/- 0.08 16.515% * 1.8771% (0.03 10.0 10.00 6.37 29.00) = 2.279% kept HB2 TYR 83 - HD2 PRO 116 13.10 +/- 3.38 1.458% * 0.0233% (0.41 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 83 - HD2 PRO 86 8.54 +/- 1.27 2.323% * 0.0059% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HD2 PRO 116 15.91 +/- 4.55 0.489% * 0.0254% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - HD2 PRO 116 20.77 +/- 3.53 0.151% * 0.0441% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 86 17.86 +/- 5.28 0.459% * 0.0064% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 86 9.19 +/- 1.00 1.504% * 0.0015% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 86 21.56 +/- 3.31 0.122% * 0.0111% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 86 17.47 +/- 5.56 0.477% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 86 21.24 +/- 3.05 0.124% * 0.0029% (0.05 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 1311 (2.30, 3.82, 51.00 ppm): 10 chemical-shift based assignments, quality = 0.49, support = 2.55, residual support = 16.2: HB2 PRO 86 - HD3 PRO 116 4.45 +/- 0.64 32.844% * 60.3959% (0.51 2.97 16.25) = 63.147% kept HB3 PRO 86 - HD3 PRO 116 4.56 +/- 0.71 32.999% * 34.6558% (0.47 1.85 16.25) = 36.405% kept HA1 GLY 58 - HD3 PRO 112 19.11 +/- 5.28 1.944% * 3.0840% (0.23 0.33 0.02) = 0.191% kept HB3 PRO 86 - HD3 PRO 112 9.13 +/- 3.71 14.283% * 0.2848% (0.35 0.02 0.02) = 0.129% kept HB2 PRO 86 - HD3 PRO 112 9.54 +/- 3.69 8.194% * 0.3085% (0.38 0.02 0.02) = 0.080% HB2 TYR 83 - HD3 PRO 116 13.27 +/- 3.04 4.208% * 0.1169% (0.15 0.02 0.02) = 0.016% HA1 GLY 58 - HD3 PRO 116 15.84 +/- 4.57 1.500% * 0.2430% (0.30 0.02 0.02) = 0.012% HB2 TYR 83 - HD3 PRO 112 14.47 +/- 4.57 3.183% * 0.0887% (0.11 0.02 0.02) = 0.009% HG3 GLU- 64 - HD3 PRO 116 20.68 +/- 3.68 0.415% * 0.4677% (0.58 0.02 0.02) = 0.006% HG3 GLU- 64 - HD3 PRO 112 22.78 +/- 4.66 0.430% * 0.3548% (0.44 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1312 (2.02, 3.81, 50.97 ppm): 30 chemical-shift based assignments, quality = 0.427, support = 1.58, residual support = 8.59: O HG2 PRO 116 - HD3 PRO 116 2.71 +/- 0.27 29.328% * 17.3375% (0.46 10.0 1.00 1.00 7.10) = 38.138% kept O HB3 PRO 112 - HD3 PRO 112 3.79 +/- 0.24 11.245% * 32.2621% (0.43 10.0 1.00 2.13 8.00) = 27.212% kept O HB2 PRO 112 - HD3 PRO 112 3.96 +/- 0.21 9.679% * 31.9766% (0.43 10.0 1.00 2.13 8.00) = 23.213% kept T HG2 PRO 86 - HD3 PRO 116 5.20 +/- 1.40 9.814% * 13.2644% (0.34 1.0 10.00 1.05 16.25) = 9.764% kept T HG3 PRO 86 - HD3 PRO 116 5.35 +/- 0.96 4.711% * 4.5549% (0.12 1.0 10.00 1.05 16.25) = 1.610% kept HG2 PRO 86 - HD3 PRO 112 9.29 +/- 3.35 7.619% * 0.0234% (0.31 1.0 1.00 0.02 0.02) = 0.013% HB3 PRO 112 - HD3 PRO 116 8.16 +/- 2.34 2.600% * 0.0348% (0.46 1.0 1.00 0.02 0.02) = 0.007% HB VAL 105 - HD3 PRO 112 11.43 +/- 3.93 3.116% * 0.0269% (0.36 1.0 1.00 0.02 0.02) = 0.006% HB2 PRO 112 - HD3 PRO 116 8.07 +/- 2.19 2.330% * 0.0344% (0.46 1.0 1.00 0.02 0.02) = 0.006% HB2 GLU- 18 - HD3 PRO 116 11.53 +/- 3.73 2.501% * 0.0312% (0.42 1.0 1.00 0.02 0.02) = 0.006% HB3 LYS+ 110 - HD3 PRO 112 5.59 +/- 1.36 5.310% * 0.0145% (0.19 1.0 1.00 0.02 0.02) = 0.006% HG2 PRO 116 - HD3 PRO 112 9.27 +/- 3.38 1.952% * 0.0322% (0.43 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 107 - HD3 PRO 116 15.04 +/- 4.52 1.264% * 0.0211% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 110 - HD3 PRO 116 11.83 +/- 2.74 1.488% * 0.0156% (0.21 1.0 1.00 0.02 0.02) = 0.002% HB VAL 105 - HD3 PRO 116 12.38 +/- 2.78 0.748% * 0.0290% (0.39 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 45 - HD3 PRO 116 17.76 +/- 4.74 0.758% * 0.0266% (0.35 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 86 - HD3 PRO 112 9.56 +/- 3.13 1.834% * 0.0080% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD3 PRO 112 11.40 +/- 2.71 0.750% * 0.0196% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HD3 PRO 116 14.52 +/- 3.25 0.382% * 0.0329% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HD3 PRO 116 17.62 +/- 3.68 0.381% * 0.0329% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HD3 PRO 112 14.85 +/- 4.18 0.413% * 0.0289% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD3 PRO 112 16.32 +/- 3.80 0.655% * 0.0129% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD3 PRO 116 13.89 +/- 3.50 0.427% * 0.0138% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 112 17.83 +/- 3.12 0.160% * 0.0305% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 116 21.00 +/- 3.65 0.087% * 0.0329% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 112 23.19 +/- 4.83 0.092% * 0.0305% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 112 20.90 +/- 4.40 0.105% * 0.0247% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 112 21.42 +/- 3.62 0.082% * 0.0305% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 116 20.10 +/- 3.78 0.098% * 0.0087% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 112 22.72 +/- 3.77 0.073% * 0.0080% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.99, 3.62, 50.80 ppm): 12 chemical-shift based assignments, quality = 0.0816, support = 2.38, residual support = 21.3: O HG3 PRO 104 - HD2 PRO 104 2.68 +/- 0.28 49.333% * 81.8951% (0.08 10.0 2.41 21.80) = 96.695% kept HB VAL 105 - HD2 PRO 104 5.80 +/- 0.90 7.090% * 14.8542% (0.14 1.0 2.10 8.05) = 2.521% kept HG2 PRO 86 - HD2 PRO 104 6.58 +/- 2.02 11.914% * 2.5125% (0.16 1.0 0.30 0.02) = 0.716% kept HB2 GLU- 18 - HD2 PRO 104 7.73 +/- 3.15 12.222% * 0.1235% (0.12 1.0 0.02 0.75) = 0.036% HG2 PRO 116 - HD2 PRO 104 8.72 +/- 2.49 10.064% * 0.0744% (0.07 1.0 0.02 0.02) = 0.018% HB3 GLU- 75 - HD2 PRO 104 9.75 +/- 2.11 3.346% * 0.0467% (0.05 1.0 0.02 0.96) = 0.004% HB2 LYS+ 108 - HD2 PRO 104 12.43 +/- 2.17 0.794% * 0.1893% (0.18 1.0 0.02 0.02) = 0.004% HB3 PRO 112 - HD2 PRO 104 10.85 +/- 2.33 1.360% * 0.0673% (0.07 1.0 0.02 0.02) = 0.002% HB3 PRO 31 - HD2 PRO 104 11.51 +/- 3.73 2.085% * 0.0382% (0.04 1.0 0.02 0.02) = 0.002% HB2 PRO 112 - HD2 PRO 104 10.93 +/- 2.38 1.279% * 0.0544% (0.05 1.0 0.02 0.02) = 0.002% HG2 GLU- 64 - HD2 PRO 104 20.33 +/- 3.31 0.145% * 0.1062% (0.10 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 104 16.24 +/- 2.76 0.368% * 0.0382% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1314 (2.01, 2.01, 9.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1315 (1.96, 3.46, 50.97 ppm): 10 chemical-shift based assignments, quality = 0.356, support = 2.62, residual support = 25.7: O HG3 PRO 31 - HD3 PRO 31 2.44 +/- 0.25 67.586% * 99.3127% (0.36 10.0 2.62 25.72) = 99.961% kept HB2 GLU- 75 - HD3 PRO 31 12.37 +/- 3.35 12.150% * 0.0721% (0.26 1.0 0.02 0.02) = 0.013% HG3 PRO 104 - HD3 PRO 31 11.17 +/- 3.36 9.973% * 0.0673% (0.24 1.0 0.02 0.02) = 0.010% HB VAL 122 - HD3 PRO 31 19.61 +/- 6.76 5.208% * 0.1178% (0.42 1.0 0.02 0.02) = 0.009% HG3 PRO 116 - HD3 PRO 31 13.19 +/- 3.01 2.117% * 0.1186% (0.43 1.0 0.02 0.02) = 0.004% HB3 LYS+ 55 - HD3 PRO 31 13.94 +/- 3.20 1.033% * 0.0952% (0.34 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HD3 PRO 31 13.95 +/- 3.69 1.039% * 0.0367% (0.13 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HD3 PRO 31 19.68 +/- 4.31 0.288% * 0.1165% (0.42 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HD3 PRO 31 16.25 +/- 3.08 0.356% * 0.0446% (0.16 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 31 20.56 +/- 3.80 0.249% * 0.0183% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.78, 3.58, 50.95 ppm): 26 chemical-shift based assignments, quality = 0.391, support = 2.52, residual support = 25.7: O HG2 PRO 31 - HD2 PRO 31 2.45 +/- 0.26 53.984% * 95.6124% (0.39 10.0 2.53 25.72) = 99.764% kept HB3 GLU- 18 - HD2 PRO 31 8.92 +/- 2.18 3.421% * 2.7228% (0.30 1.0 0.74 0.20) = 0.180% kept HB3 GLU- 18 - HD2 PRO 104 7.61 +/- 3.09 14.448% * 0.0861% (0.35 1.0 0.02 0.75) = 0.024% HB3 PRO 116 - HD2 PRO 104 9.56 +/- 2.32 3.418% * 0.1127% (0.46 1.0 0.02 0.02) = 0.007% HG2 PRO 31 - HD2 PRO 104 11.38 +/- 3.55 2.123% * 0.1125% (0.46 1.0 0.02 0.02) = 0.005% HB3 LYS+ 113 - HD2 PRO 104 11.18 +/- 2.70 1.197% * 0.0902% (0.37 1.0 0.02 0.02) = 0.002% HB3 LYS+ 44 - HD2 PRO 31 9.09 +/- 2.29 1.751% * 0.0581% (0.24 1.0 0.02 1.20) = 0.002% HB2 LYS+ 117 - HD2 PRO 104 11.25 +/- 3.05 0.926% * 0.0902% (0.37 1.0 0.02 0.02) = 0.002% HB VAL 94 - HD2 PRO 104 6.86 +/- 1.61 4.171% * 0.0197% (0.08 1.0 0.02 2.28) = 0.002% HB VAL 94 - HD2 PRO 31 11.04 +/- 3.07 4.902% * 0.0168% (0.07 1.0 0.02 0.02) = 0.002% HB3 LYS+ 63 - HD2 PRO 31 14.26 +/- 3.09 0.752% * 0.0906% (0.37 1.0 0.02 0.02) = 0.001% HB2 LYS+ 117 - HD2 PRO 31 15.01 +/- 4.88 0.861% * 0.0767% (0.31 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HD2 PRO 104 11.89 +/- 2.85 0.757% * 0.0818% (0.33 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HD2 PRO 31 15.55 +/- 4.99 0.857% * 0.0696% (0.28 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HD2 PRO 31 14.81 +/- 3.23 0.551% * 0.0958% (0.39 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HD2 PRO 104 12.93 +/- 2.50 0.602% * 0.0861% (0.35 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HD2 PRO 31 15.66 +/- 3.73 0.520% * 0.0767% (0.31 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HD2 PRO 104 9.56 +/- 1.46 1.283% * 0.0281% (0.12 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HD2 PRO 104 11.82 +/- 3.19 1.591% * 0.0223% (0.09 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HD2 PRO 104 18.26 +/- 5.09 0.279% * 0.0861% (0.35 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD2 PRO 31 15.63 +/- 2.54 0.281% * 0.0732% (0.30 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD2 PRO 104 16.06 +/- 2.82 0.292% * 0.0684% (0.28 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 31 20.88 +/- 3.97 0.250% * 0.0732% (0.30 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 104 21.05 +/- 3.15 0.111% * 0.1066% (0.44 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 31 16.16 +/- 4.18 0.416% * 0.0239% (0.10 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 31 19.84 +/- 4.23 0.257% * 0.0190% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1317 (1.78, 3.46, 50.99 ppm): 12 chemical-shift based assignments, quality = 0.432, support = 4.04, residual support = 25.7: O T HG2 PRO 31 - HD3 PRO 31 2.74 +/- 0.26 73.571% * 95.2981% (0.43 10.0 10.00 4.05 25.72) = 99.749% kept HB3 GLU- 18 - HD3 PRO 31 8.90 +/- 2.16 4.022% * 4.0670% (0.48 1.0 1.00 0.77 0.20) = 0.233% kept HB3 LYS+ 63 - HD3 PRO 31 14.48 +/- 3.34 2.895% * 0.0798% (0.36 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 117 - HD3 PRO 31 14.81 +/- 4.92 3.259% * 0.0578% (0.26 1.0 1.00 0.02 0.02) = 0.003% HB VAL 94 - HD3 PRO 31 11.04 +/- 3.10 4.427% * 0.0412% (0.19 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 44 - HD3 PRO 31 8.95 +/- 2.24 4.342% * 0.0375% (0.17 1.0 1.00 0.02 1.20) = 0.002% HB3 PRO 116 - HD3 PRO 31 14.56 +/- 3.31 1.461% * 0.0985% (0.45 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 117 - HD3 PRO 31 15.36 +/- 4.92 2.017% * 0.0493% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB2 ARG+ 84 - HD3 PRO 31 15.84 +/- 4.28 1.795% * 0.0535% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 113 - HD3 PRO 31 15.38 +/- 3.81 1.443% * 0.0578% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - HD3 PRO 31 15.76 +/- 2.32 0.532% * 0.1060% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 108 - HD3 PRO 31 20.88 +/- 4.05 0.236% * 0.0535% (0.24 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 1320 (4.55, 3.75, 50.58 ppm): 6 chemical-shift based assignments, quality = 0.443, support = 4.98, residual support = 49.5: HA ASN 89 - HD3 PRO 104 2.79 +/- 0.96 56.413% * 68.0650% (0.44 5.30 54.93) = 89.505% kept HA VAL 73 - HD3 PRO 104 6.96 +/- 2.26 13.092% * 18.2461% (0.17 3.68 5.88) = 5.568% kept HA LEU 17 - HD3 PRO 104 7.10 +/- 2.49 16.263% * 12.8532% (0.81 0.54 0.02) = 4.873% kept HA LYS+ 72 - HD3 PRO 104 8.17 +/- 2.92 12.338% * 0.1323% (0.23 0.02 0.02) = 0.038% HA THR 79 - HD3 PRO 104 13.43 +/- 2.09 1.129% * 0.4717% (0.81 0.02 0.02) = 0.012% HA LYS+ 78 - HD3 PRO 104 14.13 +/- 2.25 0.766% * 0.2317% (0.40 0.02 0.02) = 0.004% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1321 (4.57, 3.61, 50.61 ppm): 6 chemical-shift based assignments, quality = 0.169, support = 6.78, residual support = 53.7: HA ASN 89 - HD2 PRO 104 2.14 +/- 0.76 72.560% * 84.8631% (0.17 6.90 54.93) = 97.618% kept HA VAL 73 - HD2 PRO 104 7.70 +/- 2.49 8.490% * 9.7452% (0.05 2.97 5.88) = 1.312% kept HA LEU 17 - HD2 PRO 104 7.52 +/- 2.86 14.570% * 4.5095% (0.12 0.55 0.02) = 1.042% kept HA LYS+ 72 - HD2 PRO 104 8.74 +/- 3.08 3.395% * 0.4832% (0.34 0.02 0.02) = 0.026% HA THR 79 - HD2 PRO 104 13.67 +/- 1.99 0.661% * 0.1818% (0.13 0.02 0.02) = 0.002% HA ASP- 25 - HD2 PRO 104 17.42 +/- 4.28 0.325% * 0.2171% (0.15 0.02 0.02) = 0.001% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1325 (3.62, 3.75, 50.58 ppm): 3 chemical-shift based assignments, quality = 0.468, support = 5.3, residual support = 54.9: HA ASN 89 - HD3 PRO 104 2.79 +/- 0.96 90.134% * 98.8725% (0.47 5.30 54.93) = 99.935% kept HD2 PRO 112 - HD3 PRO 104 11.35 +/- 1.97 8.713% * 0.5905% (0.74 0.02 0.02) = 0.058% HA ILE 48 - HD3 PRO 104 15.64 +/- 3.00 1.153% * 0.5370% (0.67 0.02 0.02) = 0.007% Distance limit 4.18 A violated in 0 structures by 0.05 A, kept. Peak 1326 (1.96, 3.75, 50.63 ppm): 10 chemical-shift based assignments, quality = 0.529, support = 3.34, residual support = 21.8: O HG3 PRO 104 - HD3 PRO 104 2.51 +/- 0.28 67.855% * 98.9427% (0.53 10.0 3.34 21.80) = 99.939% kept HG3 PRO 116 - HD3 PRO 104 8.23 +/- 2.01 10.562% * 0.1744% (0.93 1.0 0.02 0.02) = 0.027% HG3 PRO 31 - HD3 PRO 104 10.54 +/- 3.70 7.064% * 0.1460% (0.78 1.0 0.02 0.02) = 0.015% HB2 PRO 116 - HD3 PRO 104 9.02 +/- 2.27 6.458% * 0.0539% (0.29 1.0 0.02 0.02) = 0.005% HB3 GLU- 109 - HD3 PRO 104 12.07 +/- 3.15 1.692% * 0.1713% (0.92 1.0 0.02 0.02) = 0.004% HG2 PRO 112 - HD3 PRO 104 11.08 +/- 2.62 2.870% * 0.0656% (0.35 1.0 0.02 0.02) = 0.003% HB2 GLU- 75 - HD3 PRO 104 9.83 +/- 2.12 1.569% * 0.1060% (0.57 1.0 0.02 0.96) = 0.002% HB VAL 122 - HD3 PRO 104 14.43 +/- 4.79 0.792% * 0.1732% (0.93 1.0 0.02 0.44) = 0.002% HB3 LYS+ 55 - HD3 PRO 104 18.19 +/- 4.48 0.349% * 0.1399% (0.75 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HD3 PRO 104 12.95 +/- 2.13 0.788% * 0.0270% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.31, 3.75, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.827, support = 2.81, residual support = 9.24: T QB ALA 103 - HD3 PRO 104 2.87 +/- 0.89 65.924% * 89.0085% (0.84 10.00 2.79 9.31) = 97.005% kept HG LEU 74 - HD3 PRO 104 6.29 +/- 2.86 16.609% * 10.8885% (0.56 1.00 3.63 7.06) = 2.990% kept HB2 LEU 17 - HD3 PRO 104 7.01 +/- 2.80 15.114% * 0.0156% (0.15 1.00 0.02 0.02) = 0.004% QG2 THR 46 - HD3 PRO 104 13.59 +/- 2.79 1.458% * 0.0540% (0.51 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HD3 PRO 104 18.18 +/- 4.74 0.895% * 0.0334% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 2.57, residual support = 9.29: T QB ALA 103 - HD2 PRO 104 2.74 +/- 0.87 73.227% * 95.2618% (0.52 10.00 2.58 9.31) = 99.132% kept HG LEU 74 - HD2 PRO 104 7.24 +/- 2.89 13.117% * 4.6327% (0.35 1.00 1.45 7.06) = 0.864% kept HB2 LEU 17 - HD2 PRO 104 7.39 +/- 2.85 10.934% * 0.0189% (0.10 1.00 0.02 0.02) = 0.003% QG2 THR 46 - HD2 PRO 104 14.03 +/- 2.98 1.808% * 0.0541% (0.29 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HD2 PRO 104 18.20 +/- 5.16 0.914% * 0.0326% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1329 (4.36, 3.28, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1330 (4.36, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1332 (3.28, 3.27, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1333 (3.29, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1334 (1.88, 3.28, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1335 (1.87, 1.87, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1336 (1.69, 3.29, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1337 (1.69, 1.88, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1338 (1.47, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1339 (1.46, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1340 (4.10, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1342 (9.40, 4.37, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1343 (6.89, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1346 (7.51, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (2.80, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1352 (1.85, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1353 (1.84, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (1.77, 1.75, 47.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1355 (1.50, 1.86, 47.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1356 (1.51, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1357 (1.19, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1358 (1.19, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1359 (3.82, 4.30, 47.62 ppm): 8 chemical-shift based assignments, quality = 0.283, support = 0.272, residual support = 0.116: HA LYS+ 44 - HD3 PRO 59 11.37 +/- 3.14 12.946% * 27.5675% (0.16 0.50 0.33) = 31.000% kept HA GLU- 45 - HD3 PRO 59 10.71 +/- 2.82 14.062% * 24.2509% (0.36 0.19 0.02) = 29.621% kept HA ASN 89 - HD3 PRO 59 17.49 +/- 5.56 9.003% * 26.6621% (0.33 0.23 0.02) = 20.850% kept HB3 SER 41 - HD3 PRO 59 16.10 +/- 4.27 8.144% * 13.2680% (0.35 0.11 0.02) = 9.386% kept HA ILE 48 - HD3 PRO 59 7.65 +/- 2.74 34.048% * 1.7308% (0.25 0.02 0.02) = 5.119% kept HA2 GLY 92 - HD3 PRO 59 21.80 +/- 7.13 8.558% * 2.0327% (0.29 0.02 0.02) = 1.511% kept HD3 PRO 112 - HD3 PRO 59 19.98 +/- 5.19 8.485% * 2.0327% (0.29 0.02 0.02) = 1.498% kept HD3 PRO 116 - HD3 PRO 59 16.81 +/- 4.32 4.755% * 2.4553% (0.35 0.02 0.02) = 1.014% kept Distance limit 5.50 A violated in 9 structures by 1.44 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 1360 (2.99, 2.99, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (4.99, 4.29, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (1.46, 1.47, 46.81 ppm): 1 diagonal assignment: HB3 LEU 67 - HB3 LEU 67 (0.34) kept Peak 1364 (1.46, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1365 (1.21, 1.47, 46.80 ppm): 2 chemical-shift based assignments, quality = 0.296, support = 4.6, residual support = 18.4: T HG LEU 74 - HB3 LEU 67 10.12 +/- 3.68 30.694% * 94.3515% (0.32 10.00 4.74 16.29) = 88.092% kept HB ILE 68 - HB3 LEU 67 5.08 +/- 0.92 69.306% * 5.6485% (0.11 1.00 3.58 33.72) = 11.908% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1366 (1.21, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1367 (0.85, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1368 (0.80, 1.47, 46.84 ppm): 9 chemical-shift based assignments, quality = 0.376, support = 3.51, residual support = 44.5: O QD2 LEU 67 - HB3 LEU 67 2.78 +/- 0.42 63.588% * 73.5388% (0.39 10.0 1.00 3.43 46.58) = 93.160% kept T HG LEU 74 - HB3 LEU 67 10.12 +/- 3.68 13.155% * 25.3668% (0.14 1.0 10.00 4.74 16.29) = 6.648% kept QD1 ILE 100 - HB3 LEU 67 9.16 +/- 3.23 10.798% * 0.8443% (0.42 1.0 1.00 0.22 0.02) = 0.182% kept QD2 LEU 17 - HB3 LEU 67 9.07 +/- 2.90 6.945% * 0.0413% (0.22 1.0 1.00 0.02 0.02) = 0.006% QD2 LEU 90 - HB3 LEU 67 12.88 +/- 3.93 2.645% * 0.0514% (0.27 1.0 1.00 0.02 0.02) = 0.003% QB ALA 93 - HB3 LEU 67 14.45 +/- 2.27 0.658% * 0.0831% (0.44 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 94 - HB3 LEU 67 11.63 +/- 1.97 1.497% * 0.0236% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 113 - HB3 LEU 67 17.77 +/- 3.23 0.349% * 0.0318% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LEU 67 17.52 +/- 3.21 0.364% * 0.0189% (0.10 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 1369 (-0.36, 4.33, 46.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1371 (4.14, 3.46, 45.62 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 13.3: O T HA2 GLY 71 - HA1 GLY 71 1.75 +/- 0.00 94.194% * 99.5606% (0.68 10.0 10.00 2.00 13.34) = 99.997% kept HB THR 106 - HA1 GLY 71 15.22 +/- 5.07 3.845% * 0.0374% (0.26 1.0 1.00 0.02 0.02) = 0.002% HA ASN 89 - HA1 GLY 71 11.34 +/- 2.88 0.651% * 0.0981% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 88 - HA1 GLY 71 13.75 +/- 3.51 0.379% * 0.0944% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HA1 GLY 71 13.45 +/- 3.34 0.464% * 0.0491% (0.34 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HA1 GLY 71 18.56 +/- 4.87 0.222% * 0.0921% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 16.85 +/- 3.91 0.181% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 22.68 +/- 4.35 0.064% * 0.0486% (0.33 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 1372 (3.46, 4.14, 45.61 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 13.3: O T HA1 GLY 71 - HA2 GLY 71 1.75 +/- 0.00 97.996% * 99.7051% (0.68 10.0 10.00 2.00 13.34) = 99.999% kept HD3 PRO 31 - HA2 GLY 71 12.13 +/- 2.68 0.572% * 0.0986% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HA2 GLY 71 11.93 +/- 3.11 0.587% * 0.0407% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HA2 GLY 71 16.49 +/- 3.35 0.207% * 0.0806% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 30 - HA2 GLY 71 13.30 +/- 3.01 0.373% * 0.0176% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 18.74 +/- 3.24 0.144% * 0.0310% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HA2 GLY 71 17.51 +/- 2.48 0.121% * 0.0264% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1374 (8.98, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1375 (8.98, 1.35, 45.37 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 5.36, residual support = 61.2: O HN LEU 17 - HB2 LEU 17 3.27 +/- 0.43 90.247% * 99.9352% (0.33 10.0 5.36 61.24) = 99.993% kept HN MET 97 - HB2 LEU 17 10.73 +/- 3.26 9.753% * 0.0648% (0.21 1.0 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.46, 3.98, 45.56 ppm): 6 chemical-shift based assignments, quality = 0.403, support = 2.6, residual support = 10.1: O HN GLY 92 - HA1 GLY 92 2.37 +/- 0.21 88.815% * 99.6262% (0.40 10.0 2.60 10.09) = 99.989% kept HN LEU 74 - HA1 GLY 92 9.89 +/- 3.78 4.796% * 0.0834% (0.34 1.0 0.02 0.02) = 0.005% HN LYS+ 113 - HA1 GLY 92 14.79 +/- 4.66 2.463% * 0.1138% (0.46 1.0 0.02 0.02) = 0.003% HN GLU- 107 - HA1 GLY 92 11.20 +/- 2.94 1.537% * 0.1138% (0.46 1.0 0.02 0.02) = 0.002% HN GLU- 18 - HA1 GLY 92 10.33 +/- 3.13 2.232% * 0.0472% (0.19 1.0 0.02 0.02) = 0.001% HN ARG+ 53 - HA1 GLY 92 23.30 +/- 5.26 0.157% * 0.0155% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.39, 4.13, 45.59 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 3.15, residual support = 13.3: O HN GLY 71 - HA2 GLY 71 2.68 +/- 0.21 96.660% * 99.8623% (0.30 10.0 3.15 13.34) = 99.998% kept HN ALA 103 - HA2 GLY 71 12.81 +/- 2.40 1.890% * 0.0920% (0.27 1.0 0.02 0.02) = 0.002% HN LYS+ 108 - HA2 GLY 71 17.66 +/- 5.24 1.449% * 0.0457% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 3.15, residual support = 13.3: O HN GLY 71 - HA1 GLY 71 2.61 +/- 0.27 96.782% * 99.8560% (0.30 10.0 3.15 13.34) = 99.998% kept HN ALA 103 - HA1 GLY 71 12.06 +/- 1.99 1.443% * 0.0932% (0.28 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HA1 GLY 71 17.34 +/- 4.89 1.775% * 0.0508% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1379 (8.30, 2.39, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 3.65, residual support = 37.2: O HN ASP- 28 - HB3 ASP- 28 3.44 +/- 0.51 77.238% * 98.8568% (0.35 10.0 3.66 37.22) = 99.891% kept HN VAL 99 - HB3 ASP- 28 9.20 +/- 2.91 8.436% * 0.8883% (0.31 1.0 0.20 0.02) = 0.098% HN ASN 89 - HB3 ASP- 28 13.06 +/- 4.15 7.487% * 0.0464% (0.16 1.0 0.02 0.16) = 0.005% HN ALA 91 - HB3 ASP- 28 15.29 +/- 3.83 2.152% * 0.1361% (0.48 1.0 0.02 0.02) = 0.004% HN GLY 114 - HB3 ASP- 28 12.88 +/- 3.48 3.004% * 0.0303% (0.11 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 ASP- 28 14.18 +/- 2.54 1.682% * 0.0420% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1380 (8.14, 4.36, 45.48 ppm): 8 chemical-shift based assignments, quality = 0.352, support = 2.87, residual support = 5.74: O HN GLY 26 - HA2 GLY 26 2.54 +/- 0.24 54.655% * 49.0024% (0.35 10.0 2.88 5.74) = 54.741% kept O HN GLY 26 - HA1 GLY 26 2.77 +/- 0.24 43.686% * 50.6844% (0.36 10.0 2.86 5.74) = 45.257% kept HN SER 77 - HA1 GLY 26 18.76 +/- 3.21 0.192% * 0.0942% (0.67 1.0 0.02 0.02) = 0.000% HN SER 77 - HA2 GLY 26 18.50 +/- 2.70 0.183% * 0.0911% (0.64 1.0 0.02 0.02) = 0.000% HN SER 88 - HA2 GLY 26 14.72 +/- 4.14 0.510% * 0.0297% (0.21 1.0 0.02 0.02) = 0.000% HN SER 88 - HA1 GLY 26 15.41 +/- 4.30 0.428% * 0.0307% (0.22 1.0 0.02 0.02) = 0.000% HN SER 41 - HA2 GLY 26 17.88 +/- 2.78 0.186% * 0.0331% (0.23 1.0 0.02 0.02) = 0.000% HN SER 41 - HA1 GLY 26 18.67 +/- 2.96 0.159% * 0.0343% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1381 (8.13, 3.53, 45.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1382 (5.98, 2.38, 45.39 ppm): 1 chemical-shift based assignment, quality = 0.317, support = 3.71, residual support = 37.2: O T HA ASP- 28 - HB3 ASP- 28 2.77 +/- 0.25 100.000% *100.0000% (0.32 10.0 10.00 3.71 37.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1383 (5.98, 2.13, 45.42 ppm): 1 chemical-shift based assignment, quality = 0.393, support = 3.0, residual support = 37.2: O T HA ASP- 28 - HB2 ASP- 28 2.59 +/- 0.29 100.000% *100.0000% (0.39 10.0 10.00 3.00 37.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.55, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1385 (4.55, 1.35, 45.38 ppm): 6 chemical-shift based assignments, quality = 0.532, support = 5.37, residual support = 59.8: O HA LEU 17 - HB2 LEU 17 2.65 +/- 0.29 66.701% * 86.7075% (0.54 10.0 5.41 61.24) = 96.747% kept HA ASN 89 - HB2 LEU 17 6.97 +/- 3.06 15.529% * 11.7714% (0.33 1.0 4.47 17.51) = 3.058% kept HA VAL 73 - HB2 LEU 17 8.77 +/- 3.80 8.225% * 1.3510% (0.11 1.0 1.53 1.58) = 0.186% kept HA LYS+ 72 - HB2 LEU 17 8.79 +/- 3.39 8.561% * 0.0606% (0.38 1.0 0.02 0.02) = 0.009% HA THR 79 - HB2 LEU 17 16.66 +/- 4.57 0.484% * 0.0896% (0.56 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HB2 LEU 17 17.09 +/- 4.47 0.500% * 0.0198% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1386 (4.36, 4.36, 45.30 ppm): 2 diagonal assignments: HA1 GLY 26 - HA1 GLY 26 (0.87) kept HA2 GLY 26 - HA2 GLY 26 (0.84) kept Peak 1387 (4.13, 4.13, 45.48 ppm): 1 diagonal assignment: HA2 GLY 71 - HA2 GLY 71 (0.30) kept Peak 1388 (3.84, 3.83, 45.44 ppm): 1 diagonal assignment: HA2 GLY 92 - HA2 GLY 92 (0.14) kept Peak 1389 (3.54, 4.36, 45.29 ppm): 4 chemical-shift based assignments, quality = 0.463, support = 1.61, residual support = 1.15: HA ILE 48 - HA2 GLY 26 8.25 +/- 4.04 36.970% * 24.4117% (0.48 1.00 2.40 1.80) = 36.099% kept T HA ASN 89 - HA2 GLY 26 15.05 +/- 3.78 18.862% * 45.3701% (0.45 10.00 0.48 0.17) = 34.229% kept HA ILE 48 - HA1 GLY 26 9.00 +/- 4.25 27.711% * 21.7294% (0.47 1.00 2.21 1.80) = 24.085% kept HA ASN 89 - HA1 GLY 26 15.78 +/- 3.98 16.457% * 8.4888% (0.43 1.00 0.93 0.17) = 5.588% kept Distance limit 5.11 A violated in 10 structures by 1.84 A, kept. Peak 1390 (3.47, 3.46, 45.57 ppm): 1 diagonal assignment: HA1 GLY 71 - HA1 GLY 71 (0.53) kept Peak 1391 (2.38, 2.38, 45.42 ppm): 1 diagonal assignment: HB3 ASP- 28 - HB3 ASP- 28 (0.39) kept Peak 1392 (2.38, 2.13, 45.42 ppm): 3 chemical-shift based assignments, quality = 0.383, support = 3.71, residual support = 37.2: O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 97.233% * 98.8562% (0.38 10.0 10.00 3.71 37.22) = 99.996% kept T HB2 LYS+ 78 - HB2 ASP- 28 16.64 +/- 3.97 0.219% * 1.0709% (0.41 1.0 10.00 0.02 0.02) = 0.002% HA1 GLY 58 - HB2 ASP- 28 12.40 +/- 3.42 2.549% * 0.0729% (0.28 1.0 1.00 0.02 0.02) = 0.002% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1393 (2.13, 2.38, 45.41 ppm): 9 chemical-shift based assignments, quality = 0.4, support = 3.71, residual support = 37.2: O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 92.845% * 99.5700% (0.40 10.0 10.00 3.71 37.22) = 99.996% kept HG3 GLN 102 - HB3 ASP- 28 9.83 +/- 2.89 1.146% * 0.0901% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB VAL 47 - HB3 ASP- 28 10.50 +/- 2.94 0.895% * 0.0996% (0.40 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - HB3 ASP- 28 10.70 +/- 3.13 1.967% * 0.0279% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HB3 ASP- 28 11.82 +/- 2.70 0.579% * 0.0798% (0.32 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 ASP- 28 12.10 +/- 3.12 1.322% * 0.0230% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 17.74 +/- 4.03 0.171% * 0.0650% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 13.05 +/- 3.94 0.811% * 0.0136% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 ASP- 28 14.84 +/- 3.73 0.264% * 0.0310% (0.12 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 1394 (2.13, 2.13, 45.41 ppm): 1 diagonal assignment: HB2 ASP- 28 - HB2 ASP- 28 (0.39) kept Peak 1395 (1.75, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1396 (1.75, 1.36, 45.38 ppm): 6 chemical-shift based assignments, quality = 0.323, support = 2.57, residual support = 21.6: HB3 GLU- 18 - HB2 LEU 17 5.35 +/- 1.35 32.694% * 35.0783% (0.16 4.16 46.90) = 44.992% kept HB VAL 94 - HB2 LEU 17 8.20 +/- 3.88 23.769% * 36.9525% (0.52 1.36 1.01) = 34.457% kept HB3 GLU- 50 - HB2 LEU 17 12.92 +/- 6.92 21.145% * 21.5813% (0.33 1.26 0.61) = 17.902% kept HB2 ARG+ 84 - HB2 LEU 17 12.54 +/- 4.55 10.758% * 6.1128% (0.47 0.25 3.26) = 2.580% kept HB3 ARG+ 53 - HB2 LEU 17 16.58 +/- 6.26 8.159% * 0.1688% (0.16 0.02 0.02) = 0.054% HB ILE 48 - HB2 LEU 17 12.99 +/- 3.42 3.474% * 0.1063% (0.10 0.02 0.02) = 0.014% Distance limit 4.91 A violated in 0 structures by 0.03 A, kept. Peak 1397 (1.59, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1398 (1.58, 1.36, 45.39 ppm): 11 chemical-shift based assignments, quality = 0.271, support = 5.4, residual support = 61.0: O HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 57.021% * 24.8630% (0.15 10.0 4.74 61.24) = 51.078% kept O HG LEU 17 - HB2 LEU 17 2.58 +/- 0.28 19.703% * 68.3399% (0.40 10.0 6.12 61.24) = 48.513% kept HB ILE 19 - HB2 LEU 17 7.02 +/- 1.44 1.524% * 6.1662% (0.42 1.0 1.72 1.45) = 0.339% kept HB3 LYS+ 32 - HB2 LEU 17 10.32 +/- 3.29 3.790% * 0.3892% (0.46 1.0 0.10 0.30) = 0.053% HD3 LYS+ 32 - HB2 LEU 17 10.54 +/- 3.38 7.366% * 0.0336% (0.20 1.0 0.02 0.30) = 0.009% HG13 ILE 29 - HB2 LEU 17 10.37 +/- 4.48 8.233% * 0.0177% (0.10 1.0 0.02 4.02) = 0.005% HB3 LEU 90 - HB2 LEU 17 9.84 +/- 4.04 1.604% * 0.0249% (0.15 1.0 0.02 5.55) = 0.001% HG3 LYS+ 60 - HB2 LEU 17 16.72 +/- 5.80 0.294% * 0.0747% (0.44 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - HB2 LEU 17 16.25 +/- 4.90 0.162% * 0.0614% (0.36 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 17 15.26 +/- 3.87 0.152% * 0.0157% (0.09 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 17 15.36 +/- 3.86 0.151% * 0.0138% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1399 (1.36, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1400 (1.36, 1.36, 45.38 ppm): 1 diagonal assignment: HB2 LEU 17 - HB2 LEU 17 (0.31) kept Peak 1401 (0.93, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1402 (0.93, 1.36, 45.37 ppm): 15 chemical-shift based assignments, quality = 0.553, support = 4.24, residual support = 59.0: O QD1 LEU 17 - HB2 LEU 17 2.81 +/- 0.37 35.831% * 83.8820% (0.56 10.0 4.32 61.24) = 96.021% kept HG LEU 74 - HB2 LEU 17 8.31 +/- 3.32 9.385% * 9.2947% (0.38 1.0 3.26 5.70) = 2.787% kept QG2 ILE 29 - HB2 LEU 17 8.33 +/- 3.29 7.916% * 1.2278% (0.31 1.0 0.53 4.02) = 0.311% kept QG2 VAL 73 - HB2 LEU 17 8.47 +/- 3.39 3.517% * 2.6449% (0.49 1.0 0.71 1.58) = 0.297% kept HG12 ILE 29 - HB2 LEU 17 10.24 +/- 4.43 7.785% * 1.1762% (0.38 1.0 0.41 4.02) = 0.293% kept QG1 VAL 47 - HB2 LEU 17 11.06 +/- 3.58 7.377% * 0.6483% (0.10 1.0 0.83 0.02) = 0.153% kept HG13 ILE 68 - HB2 LEU 17 8.13 +/- 2.46 4.424% * 0.7750% (0.16 1.0 0.63 0.02) = 0.110% kept HG12 ILE 68 - HB2 LEU 17 8.02 +/- 2.91 10.631% * 0.0467% (0.31 1.0 0.02 0.02) = 0.016% QG1 VAL 105 - HB2 LEU 17 10.25 +/- 3.08 1.590% * 0.0819% (0.55 1.0 0.02 0.02) = 0.004% QD1 LEU 67 - HB2 LEU 17 9.86 +/- 3.57 4.285% * 0.0197% (0.13 1.0 0.02 0.02) = 0.003% QG2 VAL 99 - HB2 LEU 17 11.69 +/- 2.30 0.964% * 0.0769% (0.51 1.0 0.02 0.29) = 0.002% QG2 VAL 87 - HB2 LEU 17 8.93 +/- 2.32 2.568% * 0.0221% (0.15 1.0 0.02 0.02) = 0.002% QG2 VAL 105 - HB2 LEU 17 8.79 +/- 2.79 2.962% * 0.0137% (0.09 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB2 LEU 17 13.17 +/- 2.94 0.593% * 0.0538% (0.36 1.0 0.02 0.02) = 0.001% HG3 LYS+ 63 - HB2 LEU 17 19.22 +/- 3.91 0.172% * 0.0365% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1403 (0.84, 1.75, 45.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1404 (4.36, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1405 (3.91, 3.93, 45.15 ppm): 13 chemical-shift based assignments, quality = 0.213, support = 1.1, residual support = 1.13: HD2 PRO 116 - HA1 GLY 114 2.87 +/- 0.90 68.532% * 25.0701% (0.11 1.00 1.34 1.36) = 69.659% kept HA ASN 89 - HA1 GLY 114 9.68 +/- 2.95 16.036% * 44.9766% (0.46 1.00 0.57 0.63) = 29.242% kept T HA LYS+ 44 - HA1 GLY 114 16.19 +/- 3.85 0.787% * 13.9933% (0.41 10.00 0.02 0.02) = 0.447% kept T HB THR 96 - HA1 GLY 114 18.29 +/- 3.20 0.828% * 8.8514% (0.26 10.00 0.02 0.02) = 0.297% kept HD2 PRO 86 - HA1 GLY 114 7.73 +/- 2.05 5.877% * 0.4678% (0.14 1.00 0.02 0.02) = 0.111% kept HA LEU 74 - HA1 GLY 114 12.66 +/- 3.55 2.044% * 0.7543% (0.22 1.00 0.02 0.02) = 0.063% HB2 SER 77 - HA1 GLY 114 17.30 +/- 4.90 0.721% * 1.6787% (0.49 1.00 0.02 0.02) = 0.049% HA THR 96 - HA1 GLY 114 17.86 +/- 2.96 0.549% * 1.6491% (0.48 1.00 0.02 0.02) = 0.037% HB3 SER 77 - HA1 GLY 114 16.85 +/- 4.81 0.811% * 0.8019% (0.23 1.00 0.02 0.02) = 0.026% HA ILE 48 - HA1 GLY 114 15.37 +/- 3.79 1.287% * 0.4689% (0.14 1.00 0.02 0.02) = 0.024% HB3 CYS 121 - HA1 GLY 114 15.36 +/- 3.51 0.881% * 0.5739% (0.17 1.00 0.02 0.02) = 0.021% HA VAL 122 - HA1 GLY 114 15.74 +/- 3.75 0.843% * 0.4195% (0.12 1.00 0.02 0.02) = 0.014% HA VAL 125 - HA1 GLY 114 20.32 +/- 5.04 0.803% * 0.2946% (0.09 1.00 0.02 0.02) = 0.010% Distance limit 3.06 A violated in 0 structures by 0.01 A, kept. Peak 1406 (3.91, 3.88, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1407 (2.95, 4.29, 45.18 ppm): 4 chemical-shift based assignments, quality = 0.0351, support = 0.02, residual support = 0.02: HA1 GLY 58 - HA2 GLY 114 15.21 +/- 4.62 22.574% * 44.9768% (0.05 0.02 0.02) = 42.083% kept HB2 PHE 21 - HA2 GLY 114 11.59 +/- 4.47 39.151% * 16.9362% (0.02 0.02 0.02) = 27.483% kept HG3 MET 97 - HA2 GLY 114 16.48 +/- 3.51 20.411% * 21.1508% (0.03 0.02 0.02) = 17.893% kept HE3 LYS+ 60 - HA2 GLY 114 17.51 +/- 5.32 17.864% * 16.9362% (0.02 0.02 0.02) = 12.540% kept Distance limit 5.50 A violated in 17 structures by 3.86 A, eliminated. Peak unassigned. Peak 1408 (-0.01, 4.29, 45.18 ppm): 1 chemical-shift based assignment, quality = 0.0576, support = 0.02, residual support = 0.02: QG2 ILE 19 - HA2 GLY 114 11.77 +/- 3.06 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 6.27 A, eliminated. Peak unassigned. Peak 1409 (4.06, 4.02, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1410 (4.05, 4.10, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1412 (0.52, 4.30, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.76, 3.16, 43.82 ppm): 14 chemical-shift based assignments, quality = 0.364, support = 1.96, residual support = 27.6: O T HB2 ARG+ 84 - HD3 ARG+ 84 3.56 +/- 0.36 36.008% * 60.5926% (0.45 10.0 10.00 2.07 35.35) = 65.164% kept O HB3 ARG+ 53 - HD2 ARG+ 53 3.22 +/- 0.50 45.519% * 25.1851% (0.21 10.0 1.00 1.77 13.24) = 34.239% kept T HB3 GLU- 18 - HD3 ARG+ 84 12.79 +/- 3.07 1.451% * 13.2853% (0.29 1.0 10.00 0.68 0.02) = 0.576% kept T HB3 GLU- 18 - HD2 ARG+ 53 17.78 +/- 5.20 0.825% * 0.2839% (0.21 1.0 10.00 0.02 0.02) = 0.007% T HB2 ARG+ 84 - HD2 ARG+ 53 21.90 +/- 5.57 0.330% * 0.4389% (0.32 1.0 10.00 0.02 0.02) = 0.004% HB VAL 94 - HD3 ARG+ 84 12.02 +/- 2.93 2.183% * 0.0594% (0.44 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 50 - HD2 ARG+ 53 9.32 +/- 1.84 6.994% * 0.0098% (0.07 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 116 - HD3 ARG+ 84 9.84 +/- 2.64 3.698% * 0.0151% (0.11 1.0 1.00 0.02 0.02) = 0.002% HB3 ARG+ 53 - HD3 ARG+ 84 22.17 +/- 5.08 0.314% * 0.0392% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HD3 ARG+ 84 15.97 +/- 3.78 0.831% * 0.0135% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HD2 ARG+ 53 21.45 +/- 4.56 0.217% * 0.0430% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HD2 ARG+ 53 16.62 +/- 4.79 0.654% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 50 - HD3 ARG+ 84 20.09 +/- 6.07 0.524% * 0.0135% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 ARG+ 53 16.55 +/- 2.47 0.452% * 0.0098% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1419 (0.93, 3.17, 43.84 ppm): 30 chemical-shift based assignments, quality = 0.459, support = 0.76, residual support = 2.46: QD1 LEU 17 - HD3 ARG+ 84 9.18 +/- 3.89 9.965% * 45.8416% (0.49 0.93 3.26) = 68.054% kept QG2 VAL 73 - HD3 ARG+ 84 8.46 +/- 2.93 10.142% * 10.4165% (0.49 0.21 0.02) = 15.738% kept HG LEU 74 - HD3 ARG+ 84 11.01 +/- 2.61 2.009% * 32.8928% (0.35 0.94 2.43) = 9.846% kept QG1 VAL 105 - HD3 ARG+ 84 8.58 +/- 3.48 10.871% * 0.9540% (0.47 0.02 0.02) = 1.545% kept QG2 VAL 105 - HD3 ARG+ 84 8.51 +/- 3.03 9.100% * 1.0149% (0.11 0.09 0.02) = 1.376% kept QG2 VAL 99 - HD3 ARG+ 84 12.01 +/- 3.93 8.862% * 1.0153% (0.50 0.02 0.02) = 1.340% kept QD1 LEU 17 - HD2 ARG+ 53 13.64 +/- 5.26 5.100% * 0.4583% (0.23 0.02 0.02) = 0.348% kept QG2 VAL 87 - HD3 ARG+ 84 9.23 +/- 1.82 5.328% * 0.3395% (0.17 0.02 0.02) = 0.269% kept HG LEU 74 - HD2 ARG+ 53 18.50 +/- 4.69 3.799% * 0.3254% (0.16 0.02 0.02) = 0.184% kept HG12 ILE 29 - HD3 ARG+ 84 15.94 +/- 4.10 1.435% * 0.6227% (0.31 0.02 0.02) = 0.133% kept QG2 VAL 62 - HD2 ARG+ 53 11.13 +/- 3.20 3.195% * 0.2689% (0.13 0.02 0.02) = 0.128% kept HG3 LYS+ 63 - HD2 ARG+ 53 13.85 +/- 5.32 4.877% * 0.1743% (0.09 0.02 0.02) = 0.127% kept QG2 ILE 29 - HD2 ARG+ 53 9.05 +/- 2.22 3.641% * 0.2291% (0.11 0.02 0.02) = 0.124% kept QG1 VAL 47 - HD2 ARG+ 53 9.89 +/- 3.08 5.736% * 0.1138% (0.06 0.02 0.02) = 0.097% HG12 ILE 29 - HD2 ARG+ 53 11.34 +/- 2.27 2.041% * 0.2893% (0.14 0.02 0.02) = 0.088% QG2 ILE 29 - HD3 ARG+ 84 14.30 +/- 2.85 1.105% * 0.4931% (0.24 0.02 0.02) = 0.081% HG12 ILE 68 - HD2 ARG+ 53 17.07 +/- 4.44 2.328% * 0.2291% (0.11 0.02 0.02) = 0.079% HG12 ILE 68 - HD3 ARG+ 84 14.59 +/- 2.99 0.843% * 0.4931% (0.24 0.02 0.02) = 0.062% QG2 VAL 73 - HD2 ARG+ 53 18.44 +/- 4.08 0.779% * 0.4583% (0.23 0.02 0.02) = 0.053% HG13 ILE 68 - HD3 ARG+ 84 14.55 +/- 2.75 0.771% * 0.3752% (0.18 0.02 0.02) = 0.043% QG2 VAL 87 - HD2 ARG+ 53 13.45 +/- 4.00 1.768% * 0.1577% (0.08 0.02 0.02) = 0.042% QG2 VAL 62 - HD3 ARG+ 84 19.54 +/- 3.95 0.470% * 0.5786% (0.29 0.02 0.02) = 0.041% QG1 VAL 105 - HD2 ARG+ 53 17.88 +/- 4.06 0.569% * 0.4433% (0.22 0.02 0.02) = 0.038% HG13 ILE 68 - HD2 ARG+ 53 17.38 +/- 4.08 1.411% * 0.1743% (0.09 0.02 0.02) = 0.037% QG2 VAL 99 - HD2 ARG+ 53 17.54 +/- 3.06 0.417% * 0.4718% (0.23 0.02 0.02) = 0.029% QD1 LEU 67 - HD3 ARG+ 84 16.25 +/- 3.92 0.639% * 0.3058% (0.15 0.02 0.02) = 0.029% QD1 LEU 67 - HD2 ARG+ 53 12.98 +/- 2.88 1.351% * 0.1421% (0.07 0.02 0.02) = 0.029% QG1 VAL 47 - HD3 ARG+ 84 17.11 +/- 2.92 0.549% * 0.2449% (0.12 0.02 0.02) = 0.020% QG2 VAL 105 - HD2 ARG+ 53 16.94 +/- 4.31 0.751% * 0.1011% (0.05 0.02 0.02) = 0.011% HG3 LYS+ 63 - HD3 ARG+ 84 25.79 +/- 4.59 0.148% * 0.3752% (0.18 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1423 (3.77, 3.77, 43.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1432 (3.28, 3.28, 43.41 ppm): 1 diagonal assignment: HD3 ARG+ 53 - HD3 ARG+ 53 (0.76) kept Peak 1438 (3.14, 3.14, 43.59 ppm): 1 diagonal assignment: HD2 ARG+ 53 - HD2 ARG+ 53 (0.87) kept Peak 1442 (1.78, 3.28, 43.42 ppm): 13 chemical-shift based assignments, quality = 0.637, support = 1.46, residual support = 13.2: O HB3 ARG+ 53 - HD3 ARG+ 53 2.49 +/- 0.35 87.085% * 98.6725% (0.64 10.0 1.46 13.24) = 99.982% kept HB3 LYS+ 63 - HD3 ARG+ 53 14.28 +/- 4.81 2.254% * 0.1557% (0.73 1.0 0.02 0.02) = 0.004% HB3 LYS+ 113 - HD3 ARG+ 53 16.61 +/- 6.48 2.643% * 0.1289% (0.61 1.0 0.02 0.02) = 0.004% HB3 LYS+ 44 - HD3 ARG+ 53 15.51 +/- 3.45 2.001% * 0.0955% (0.45 1.0 0.02 0.02) = 0.002% HB3 PRO 116 - HD3 ARG+ 53 16.73 +/- 4.75 0.874% * 0.1683% (0.79 1.0 0.02 0.02) = 0.002% HB2 LYS+ 117 - HD3 ARG+ 53 17.04 +/- 5.56 0.812% * 0.1289% (0.61 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HD3 ARG+ 53 18.12 +/- 5.22 0.718% * 0.1350% (0.64 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HD3 ARG+ 53 16.94 +/- 5.88 0.822% * 0.1158% (0.55 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HD3 ARG+ 53 16.91 +/- 2.38 0.424% * 0.1671% (0.79 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HD3 ARG+ 53 23.02 +/- 7.42 0.463% * 0.1225% (0.58 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HD3 ARG+ 53 21.62 +/- 7.52 1.330% * 0.0295% (0.14 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 ARG+ 53 21.94 +/- 5.63 0.362% * 0.0469% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD3 ARG+ 53 21.68 +/- 4.40 0.210% * 0.0334% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.75, 2.64, 43.40 ppm): 6 chemical-shift based assignments, quality = 0.233, support = 0.746, residual support = 1.66: HG3 LYS+ 44 - HA1 GLY 58 12.51 +/- 1.99 17.271% * 57.0646% (0.23 1.07 2.74) = 54.010% kept HG3 LYS+ 66 - HA1 GLY 58 11.71 +/- 2.72 22.035% * 26.8207% (0.28 0.42 0.54) = 32.386% kept HG12 ILE 100 - HA1 GLY 58 15.99 +/- 4.28 11.689% * 10.5263% (0.13 0.35 0.02) = 6.743% kept QD1 ILE 68 - HA1 GLY 58 11.24 +/- 3.00 23.772% * 4.8476% (0.17 0.13 0.02) = 6.315% kept QG2 VAL 40 - HA1 GLY 58 13.84 +/- 3.52 16.323% * 0.4530% (0.10 0.02 0.02) = 0.405% kept HG LEU 74 - HA1 GLY 58 15.89 +/- 4.33 8.910% * 0.2877% (0.06 0.02 0.02) = 0.140% kept Distance limit 5.50 A violated in 14 structures by 2.81 A, kept. Peak 1444 (0.74, 2.46, 43.39 ppm): 6 chemical-shift based assignments, quality = 0.196, support = 0.686, residual support = 1.47: HG3 LYS+ 44 - HA1 GLY 58 12.51 +/- 1.99 17.271% * 50.1508% (0.15 1.07 2.74) = 45.936% kept HG3 LYS+ 66 - HA1 GLY 58 11.71 +/- 2.72 22.035% * 33.6355% (0.26 0.42 0.54) = 39.305% kept QD1 ILE 68 - HA1 GLY 58 11.24 +/- 3.00 23.772% * 7.1342% (0.19 0.13 0.02) = 8.994% kept HG12 ILE 100 - HA1 GLY 58 15.99 +/- 4.28 11.689% * 8.0245% (0.08 0.35 0.02) = 4.975% kept QG2 VAL 40 - HA1 GLY 58 13.84 +/- 3.52 16.323% * 0.7417% (0.12 0.02 0.02) = 0.642% kept HG LEU 74 - HA1 GLY 58 15.89 +/- 4.33 8.910% * 0.3133% (0.05 0.02 0.02) = 0.148% kept Distance limit 5.50 A violated in 14 structures by 2.81 A, kept. Not enough quality. Peak unassigned. Peak 1450 (9.04, 3.48, 42.73 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 3.21, residual support = 9.87: O HN GLY 30 - HA1 GLY 30 2.69 +/- 0.22 99.573% * 99.8927% (0.44 10.0 3.21 9.87) = 100.000% kept HN THR 79 - HA1 GLY 30 18.77 +/- 3.04 0.427% * 0.1073% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1451 (8.25, 2.79, 42.86 ppm): 16 chemical-shift based assignments, quality = 0.218, support = 2.73, residual support = 15.7: O HN GLY 58 - HA1 GLY 58 2.45 +/- 0.24 48.741% * 57.4266% (0.22 10.0 3.41 15.73) = 66.197% kept O HN GLY 58 - HA2 GLY 58 2.74 +/- 0.24 35.242% * 40.4356% (0.22 10.0 1.41 15.73) = 33.702% kept HN SER 49 - HA1 GLY 58 8.35 +/- 2.76 4.921% * 0.6923% (0.15 1.0 0.34 0.02) = 0.081% HN ASN 89 - HA1 GLY 58 16.72 +/- 6.35 0.587% * 0.4815% (0.14 1.0 0.26 0.02) = 0.007% HN SER 49 - HA2 GLY 58 9.17 +/- 3.02 5.900% * 0.0401% (0.15 1.0 0.02 0.02) = 0.006% HN LEU 67 - HA1 GLY 58 11.16 +/- 2.38 0.839% * 0.0716% (0.27 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA1 GLY 58 15.22 +/- 4.53 0.510% * 0.1169% (0.45 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA2 GLY 58 15.78 +/- 4.85 0.460% * 0.1164% (0.44 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA2 GLY 58 11.94 +/- 2.63 0.700% * 0.0712% (0.27 1.0 0.02 0.02) = 0.001% HN THR 106 - HA2 GLY 58 21.72 +/- 6.64 0.374% * 0.1174% (0.45 1.0 0.02 0.02) = 0.001% HN THR 106 - HA1 GLY 58 21.27 +/- 5.94 0.267% * 0.1180% (0.45 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA2 GLY 58 17.34 +/- 6.66 0.660% * 0.0362% (0.14 1.0 0.02 0.02) = 0.001% HN MET 118 - HA2 GLY 58 17.80 +/- 4.98 0.328% * 0.0665% (0.25 1.0 0.02 0.02) = 0.001% HN MET 118 - HA1 GLY 58 17.38 +/- 4.80 0.316% * 0.0668% (0.25 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 24.68 +/- 5.23 0.081% * 0.0716% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA2 GLY 58 25.43 +/- 5.54 0.073% * 0.0712% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1452 (8.25, 2.22, 42.86 ppm): 8 chemical-shift based assignments, quality = 0.101, support = 3.41, residual support = 15.7: O HN GLY 58 - HA1 GLY 58 2.45 +/- 0.24 82.997% * 97.5286% (0.10 10.0 3.41 15.73) = 99.805% kept HN SER 49 - HA1 GLY 58 8.35 +/- 2.76 12.075% * 1.2183% (0.07 1.0 0.34 0.02) = 0.181% kept HN ASN 89 - HA1 GLY 58 16.72 +/- 6.35 1.033% * 0.5680% (0.04 1.0 0.26 0.02) = 0.007% HN LEU 67 - HA1 GLY 58 11.16 +/- 2.38 1.794% * 0.1183% (0.12 1.0 0.02 0.02) = 0.003% HN ASP- 115 - HA1 GLY 58 15.22 +/- 4.53 0.987% * 0.1662% (0.17 1.0 0.02 0.02) = 0.002% HN THR 106 - HA1 GLY 58 21.27 +/- 5.94 0.442% * 0.1707% (0.18 1.0 0.02 0.02) = 0.001% HN MET 118 - HA1 GLY 58 17.38 +/- 4.80 0.529% * 0.1114% (0.12 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA1 GLY 58 24.68 +/- 5.23 0.142% * 0.1183% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1454 (7.33, 2.60, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.547, support = 3.74, residual support = 49.6: O QD PHE 34 - HB2 PHE 34 2.48 +/- 0.15 64.821% * 75.7863% (0.54 10.0 3.82 49.87) = 95.825% kept QE PHE 34 - HB2 PHE 34 4.48 +/- 0.04 11.199% * 12.8118% (0.74 1.0 2.46 49.87) = 2.799% kept HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 5.078% * 9.0863% (0.74 1.0 1.74 49.87) = 0.900% kept HZ2 TRP 51 - HA1 GLY 58 9.10 +/- 4.19 12.669% * 1.9064% (0.31 1.0 0.87 0.34) = 0.471% kept HN VAL 47 - HA1 GLY 58 10.17 +/- 2.63 2.358% * 0.0283% (0.20 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB2 PHE 34 13.10 +/- 3.08 0.848% * 0.0675% (0.48 1.0 0.02 0.02) = 0.001% QE PHE 34 - HA1 GLY 58 13.42 +/- 3.10 0.919% * 0.0437% (0.31 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HA1 GLY 58 14.40 +/- 3.52 0.756% * 0.0437% (0.31 1.0 0.02 0.02) = 0.001% QD PHE 34 - HA1 GLY 58 14.76 +/- 3.16 0.792% * 0.0318% (0.23 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 PHE 34 18.35 +/- 2.67 0.210% * 0.1044% (0.74 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB2 PHE 34 19.57 +/- 2.25 0.167% * 0.0633% (0.45 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 21.54 +/- 6.01 0.181% * 0.0265% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1455 (4.98, 3.48, 42.75 ppm): 2 chemical-shift based assignments, quality = 0.288, support = 2.1, residual support = 2.26: HA ILE 68 - HA1 GLY 30 7.65 +/- 2.70 68.477% * 99.6989% (0.29 2.10 2.26) = 99.861% kept HA PHE 34 - HA1 GLY 30 11.06 +/- 1.47 31.523% * 0.3011% (0.09 0.02 0.02) = 0.139% kept Distance limit 5.50 A violated in 11 structures by 2.15 A, kept. Peak 1456 (4.73, 3.48, 42.75 ppm): 5 chemical-shift based assignments, quality = 0.271, support = 1.95, residual support = 9.41: O HA2 GLY 30 - HA1 GLY 30 1.75 +/- 0.00 84.531% * 33.9997% (0.25 10.0 1.78 9.87) = 90.242% kept O HA PRO 31 - HA1 GLY 30 4.62 +/- 0.15 4.667% * 65.2201% (0.43 10.0 3.61 5.27) = 9.558% kept HA ASN 89 - HA1 GLY 30 11.95 +/- 3.27 9.061% * 0.6970% (0.17 1.0 0.53 0.02) = 0.198% kept HA VAL 40 - HA1 GLY 30 10.49 +/- 3.86 1.537% * 0.0383% (0.25 1.0 0.02 0.02) = 0.002% HA MET 118 - HA1 GLY 30 17.08 +/- 4.61 0.204% * 0.0449% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1458 (3.17, 2.60, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.10) kept Peak 1459 (2.80, 2.22, 42.87 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.17) kept Peak 1461 (2.60, 2.43, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.36) kept Peak 1464 (2.44, 2.59, 42.78 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.23) kept Peak 1466 (2.22, 2.79, 42.91 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.21) kept Peak 1467 (2.23, 2.22, 42.86 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.07) kept Peak 1469 (1.85, 2.23, 42.87 ppm): 8 chemical-shift based assignments, quality = 0.114, support = 0.859, residual support = 0.531: HB3 PRO 59 - HA1 GLY 58 5.63 +/- 0.35 39.861% * 21.4579% (0.11 0.92 0.54) = 49.193% kept HB2 PRO 59 - HA1 GLY 58 5.95 +/- 0.39 33.879% * 13.8427% (0.07 0.89 0.54) = 26.972% kept HB2 LYS+ 66 - HA1 GLY 58 10.50 +/- 2.98 12.821% * 19.9340% (0.14 0.66 0.54) = 14.699% kept HB2 PRO 104 - HA1 GLY 58 18.92 +/- 5.60 3.531% * 35.7371% (0.20 0.87 0.57) = 7.258% kept HG3 PRO 112 - HA1 GLY 58 18.14 +/- 4.36 3.821% * 7.8201% (0.11 0.33 0.02) = 1.718% kept HB3 LYS+ 72 - HA1 GLY 58 17.61 +/- 4.87 2.559% * 0.8185% (0.20 0.02 0.02) = 0.120% kept HG3 LYS+ 120 - HA1 GLY 58 22.22 +/- 5.89 1.981% * 0.1839% (0.04 0.02 0.02) = 0.021% HB3 ARG+ 84 - HA1 GLY 58 21.11 +/- 5.69 1.546% * 0.2059% (0.05 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 1470 (1.80, 2.79, 42.90 ppm): 28 chemical-shift based assignments, quality = 0.437, support = 0.687, residual support = 1.08: HB3 LYS+ 44 - HA1 GLY 58 12.26 +/- 2.39 4.926% * 30.8953% (0.55 1.00 1.40 2.74) = 29.284% kept HB3 LYS+ 63 - HA1 GLY 58 9.76 +/- 3.66 10.522% * 12.0310% (0.52 1.00 0.57 0.20) = 24.359% kept T HB3 GLU- 18 - HA1 GLY 58 15.65 +/- 5.30 4.556% * 23.6693% (0.19 10.00 0.30 0.02) = 20.752% kept HB3 LYS+ 63 - HA2 GLY 58 10.45 +/- 3.16 5.240% * 8.2391% (0.46 1.00 0.44 0.20) = 8.307% kept HB3 LYS+ 44 - HA2 GLY 58 13.07 +/- 2.59 4.702% * 8.1424% (0.48 1.00 0.42 2.74) = 7.366% kept HG2 PRO 31 - HA1 GLY 58 12.46 +/- 2.90 5.797% * 2.6511% (0.46 1.00 0.14 0.02) = 2.957% kept T HB VAL 73 - HA1 GLY 58 19.20 +/- 4.91 2.312% * 4.5353% (0.11 10.00 0.10 0.02) = 2.018% kept HB3 LYS+ 113 - HA1 GLY 58 17.52 +/- 4.83 2.801% * 2.4160% (0.57 1.00 0.11 0.02) = 1.302% kept T HD3 LYS+ 72 - HA1 GLY 58 18.60 +/- 5.48 2.225% * 2.0524% (0.25 10.00 0.02 0.02) = 0.879% kept HB3 LYS+ 108 - HA2 GLY 58 23.91 +/- 8.27 4.491% * 0.4015% (0.50 1.00 0.02 0.02) = 0.347% kept HB3 ARG+ 53 - HA1 GLY 58 9.24 +/- 2.54 8.735% * 0.1562% (0.19 1.00 0.02 0.02) = 0.262% kept HB3 ARG+ 53 - HA2 GLY 58 9.75 +/- 2.85 8.769% * 0.1370% (0.17 1.00 0.02 0.02) = 0.231% kept HB3 LYS+ 113 - HA2 GLY 58 18.15 +/- 5.02 2.894% * 0.4006% (0.50 1.00 0.02 0.02) = 0.223% kept HG2 PRO 31 - HA2 GLY 58 13.39 +/- 2.93 3.173% * 0.3215% (0.40 1.00 0.02 0.02) = 0.196% kept HB3 LYS+ 117 - HA1 GLY 58 17.34 +/- 5.30 2.176% * 0.4568% (0.57 1.00 0.02 0.02) = 0.191% kept HB3 LYS+ 117 - HA2 GLY 58 17.80 +/- 5.51 2.255% * 0.4006% (0.50 1.00 0.02 0.02) = 0.174% kept HB2 LYS+ 117 - HA1 GLY 58 17.10 +/- 5.06 1.958% * 0.4568% (0.57 1.00 0.02 0.02) = 0.172% kept HB3 LYS+ 108 - HA1 GLY 58 23.62 +/- 7.60 1.885% * 0.4578% (0.57 1.00 0.02 0.02) = 0.166% kept HB2 LYS+ 117 - HA2 GLY 58 17.57 +/- 5.28 1.993% * 0.4006% (0.50 1.00 0.02 0.02) = 0.154% kept HB3 PRO 116 - HA1 GLY 58 17.11 +/- 4.09 1.808% * 0.3498% (0.43 1.00 0.02 0.02) = 0.122% kept HB3 PRO 116 - HA2 GLY 58 17.67 +/- 4.26 1.676% * 0.3069% (0.38 1.00 0.02 0.02) = 0.099% HB3 GLU- 18 - HA2 GLY 58 16.38 +/- 5.48 3.181% * 0.1370% (0.17 1.00 0.02 0.02) = 0.084% HB2 GLU- 109 - HA1 GLY 58 22.30 +/- 6.88 1.596% * 0.2592% (0.32 1.00 0.02 0.02) = 0.080% HD3 LYS+ 72 - HA2 GLY 58 19.09 +/- 5.92 2.086% * 0.1800% (0.22 1.00 0.02 0.02) = 0.072% HB2 GLU- 109 - HA2 GLY 58 22.72 +/- 7.27 1.496% * 0.2273% (0.28 1.00 0.02 0.02) = 0.065% HD3 LYS+ 117 - HA1 GLY 58 17.21 +/- 5.51 2.127% * 0.1273% (0.16 1.00 0.02 0.02) = 0.052% HD3 LYS+ 117 - HA2 GLY 58 17.60 +/- 5.79 2.333% * 0.1116% (0.14 1.00 0.02 0.02) = 0.050% HB VAL 73 - HA2 GLY 58 19.87 +/- 5.46 2.286% * 0.0795% (0.10 1.00 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 6 structures by 0.78 A, kept. Peak 1472 (8.30, 1.56, 42.51 ppm): 6 chemical-shift based assignments, quality = 0.847, support = 3.18, residual support = 18.5: HN ALA 91 - HB3 LEU 90 4.40 +/- 0.20 50.607% * 75.7048% (0.93 3.29 15.60) = 86.112% kept HN ASN 89 - HB3 LEU 90 5.81 +/- 1.19 29.750% * 19.9991% (0.32 2.55 37.73) = 13.373% kept HN GLY 114 - HB3 LEU 90 12.02 +/- 3.44 12.936% * 1.2515% (0.21 0.24 0.02) = 0.364% kept HN ASP- 28 - HB3 LEU 90 16.72 +/- 4.51 2.253% * 2.6054% (0.68 0.16 0.02) = 0.132% kept HN VAL 99 - HB3 LEU 90 15.98 +/- 2.77 1.467% * 0.2973% (0.60 0.02 0.02) = 0.010% HN ASN 76 - HB3 LEU 90 14.48 +/- 2.82 2.987% * 0.1418% (0.29 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1473 (4.30, 1.62, 42.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1474 (4.29, 1.56, 42.49 ppm): 14 chemical-shift based assignments, quality = 0.872, support = 3.15, residual support = 13.8: O HA LEU 90 - HB3 LEU 90 2.65 +/- 0.20 61.402% * 77.4551% (0.88 10.0 3.11 13.16) = 96.737% kept HA ASN 89 - HB3 LEU 90 5.98 +/- 0.61 6.685% * 18.2237% (0.76 1.0 5.41 37.73) = 2.478% kept HA ALA 91 - HB3 LEU 90 5.16 +/- 0.55 9.637% * 3.8917% (0.46 1.0 1.91 15.60) = 0.763% kept HA THR 106 - HB3 LEU 90 10.24 +/- 3.41 5.706% * 0.0734% (0.83 1.0 0.02 0.02) = 0.009% HA PRO 104 - HB3 LEU 90 8.15 +/- 1.77 4.572% * 0.0593% (0.67 1.0 0.02 0.11) = 0.006% HD3 PRO 59 - HB3 LEU 90 18.77 +/- 7.60 3.528% * 0.0378% (0.43 1.0 0.02 0.02) = 0.003% HA SER 85 - HB3 LEU 90 9.04 +/- 2.07 2.602% * 0.0378% (0.43 1.0 0.02 0.02) = 0.002% HA VAL 73 - HB3 LEU 90 11.21 +/- 3.37 1.363% * 0.0583% (0.66 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HB3 LEU 90 11.40 +/- 2.55 1.212% * 0.0291% (0.33 1.0 0.02 0.02) = 0.001% HA ILE 29 - HB3 LEU 90 14.84 +/- 3.99 0.800% * 0.0348% (0.39 1.0 0.02 0.02) = 0.001% HA PRO 112 - HB3 LEU 90 13.09 +/- 3.15 1.121% * 0.0173% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LEU 90 20.45 +/- 6.30 0.343% * 0.0378% (0.43 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LEU 90 19.78 +/- 4.91 0.358% * 0.0319% (0.36 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LEU 90 13.79 +/- 2.81 0.670% * 0.0120% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1480 (3.13, 3.12, 42.46 ppm): 4 diagonal assignments: HE3 LYS+ 108 - HE3 LYS+ 108 (0.93) kept HE3 LYS+ 81 - HE3 LYS+ 81 (0.93) kept HE3 LYS+ 117 - HE3 LYS+ 117 (0.81) kept HE3 LYS+ 72 - HE3 LYS+ 72 (0.78) kept Peak 1486 (2.99, 2.98, 42.50 ppm): 2 diagonal assignments: HE3 LYS+ 113 - HE3 LYS+ 113 (0.68) kept HE2 LYS+ 117 - HE2 LYS+ 117 (0.56) kept Peak 1488 (2.90, 1.57, 42.39 ppm): 8 chemical-shift based assignments, quality = 0.242, support = 1.21, residual support = 2.7: HB2 HIS+ 98 - HB ILE 19 8.02 +/- 3.60 20.368% * 54.7283% (0.22 1.53 2.06) = 57.582% kept HA1 GLY 58 - HB3 LEU 90 18.18 +/- 8.02 16.493% * 31.3667% (0.41 0.46 0.30) = 26.723% kept HG3 MET 97 - HB ILE 19 7.17 +/- 3.99 31.771% * 8.2705% (0.03 1.49 10.61) = 13.574% kept HE3 LYS+ 60 - HB ILE 19 14.98 +/- 4.81 10.709% * 2.4758% (0.04 0.35 0.02) = 1.370% kept HB2 HIS+ 98 - HB3 LEU 90 16.00 +/- 2.92 3.728% * 1.9639% (0.59 0.02 0.02) = 0.378% kept HA1 GLY 58 - HB ILE 19 14.76 +/- 3.89 9.791% * 0.5016% (0.15 0.02 0.02) = 0.254% kept HG3 MET 97 - HB3 LEU 90 15.43 +/- 3.16 5.449% * 0.3037% (0.09 0.02 0.02) = 0.085% HE3 LYS+ 60 - HB3 LEU 90 19.90 +/- 6.91 1.691% * 0.3895% (0.12 0.02 0.35) = 0.034% Distance limit 4.57 A violated in 5 structures by 1.16 A, kept. Peak 1496 (2.44, 2.43, 42.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1499 (1.82, 3.12, 42.45 ppm): 52 chemical-shift based assignments, quality = 0.758, support = 1.19, residual support = 40.0: O T HD3 LYS+ 72 - HE3 LYS+ 72 2.89 +/- 0.18 26.384% * 54.4663% (0.72 10.0 10.00 1.31 43.55) = 60.052% kept O HD3 LYS+ 117 - HE3 LYS+ 117 2.82 +/- 0.23 28.296% * 32.0425% (0.84 10.0 1.00 1.00 35.06) = 37.890% kept HB3 LYS+ 108 - HE3 LYS+ 108 4.33 +/- 0.63 10.697% * 1.6211% (0.24 1.0 1.00 1.79 29.91) = 0.725% kept HB VAL 73 - HE3 LYS+ 72 8.29 +/- 1.51 2.608% * 4.3958% (0.77 1.0 1.00 1.50 18.64) = 0.479% kept HB3 LYS+ 117 - HE3 LYS+ 117 4.52 +/- 0.38 7.320% * 1.1869% (0.24 1.0 1.00 1.33 35.06) = 0.363% kept HB2 LYS+ 117 - HE3 LYS+ 117 4.54 +/- 0.49 7.608% * 0.9731% (0.19 1.0 1.00 1.36 35.06) = 0.309% kept HB2 GLU- 109 - HE3 LYS+ 108 8.28 +/- 1.53 1.727% * 1.9135% (0.80 1.0 1.00 0.63 6.63) = 0.138% kept T HD3 LYS+ 72 - HE3 LYS+ 81 19.17 +/- 4.68 0.360% * 0.6489% (0.85 1.0 10.00 0.02 0.02) = 0.010% T HD3 LYS+ 72 - HE3 LYS+ 108 19.56 +/- 4.34 0.188% * 0.6688% (0.88 1.0 10.00 0.02 0.02) = 0.005% T HD3 LYS+ 72 - HE3 LYS+ 117 19.64 +/- 5.07 0.181% * 0.5929% (0.78 1.0 10.00 0.02 0.02) = 0.004% HB VAL 73 - HE3 LYS+ 81 15.73 +/- 3.98 1.387% * 0.0697% (0.92 1.0 1.00 0.02 0.02) = 0.004% HB2 PRO 59 - HE3 LYS+ 108 27.21 +/- 9.17 0.972% * 0.0554% (0.73 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 109 - HE3 LYS+ 81 17.54 +/- 6.88 0.711% * 0.0587% (0.77 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 109 - HE3 LYS+ 117 17.11 +/- 4.89 0.573% * 0.0536% (0.71 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HE3 LYS+ 81 17.10 +/- 5.72 0.732% * 0.0398% (0.52 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HE3 LYS+ 108 20.28 +/- 5.69 0.389% * 0.0723% (0.95 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 59 - HE3 LYS+ 108 27.12 +/- 9.24 0.552% * 0.0410% (0.54 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HE3 LYS+ 72 19.08 +/- 5.31 0.332% * 0.0589% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HE3 LYS+ 108 25.76 +/- 6.91 0.657% * 0.0298% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HE3 LYS+ 72 14.46 +/- 3.92 0.738% * 0.0243% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 59 - HE3 LYS+ 117 20.19 +/- 6.22 0.353% * 0.0491% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HE3 LYS+ 117 13.17 +/- 3.57 0.458% * 0.0364% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HE3 LYS+ 108 13.77 +/- 2.89 0.384% * 0.0410% (0.54 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HE3 LYS+ 81 18.74 +/- 4.47 0.202% * 0.0701% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 59 - HE3 LYS+ 117 19.86 +/- 6.61 0.363% * 0.0364% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HE3 LYS+ 117 18.39 +/- 3.82 0.197% * 0.0637% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HE3 LYS+ 108 19.06 +/- 3.89 0.148% * 0.0718% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 72 18.09 +/- 4.25 0.197% * 0.0493% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 72 18.97 +/- 5.14 0.180% * 0.0451% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 72 17.47 +/- 4.37 0.221% * 0.0334% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 72 19.30 +/- 5.80 0.209% * 0.0334% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 81 18.85 +/- 6.78 0.369% * 0.0175% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 72 15.48 +/- 3.55 0.274% * 0.0221% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 117 13.67 +/- 2.55 0.370% * 0.0143% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 72 18.09 +/- 5.39 0.401% * 0.0131% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 108 19.54 +/- 5.21 0.318% * 0.0161% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 81 17.94 +/- 5.14 0.318% * 0.0157% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 108 20.07 +/- 5.01 0.242% * 0.0201% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 117 19.22 +/- 5.90 0.303% * 0.0160% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 117 21.74 +/- 6.55 0.178% * 0.0264% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 81 17.83 +/- 4.38 0.225% * 0.0195% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 117 21.23 +/- 4.78 0.176% * 0.0241% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 72 18.93 +/- 5.08 0.248% * 0.0164% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 81 25.01 +/- 6.66 0.135% * 0.0289% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 81 17.63 +/- 4.26 0.228% * 0.0157% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 81 27.67 +/- 6.69 0.066% * 0.0537% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 108 26.91 +/- 5.90 0.129% * 0.0272% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 108 16.84 +/- 3.19 0.207% * 0.0161% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 81 27.89 +/- 7.04 0.068% * 0.0398% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 72 17.96 +/- 4.03 0.202% * 0.0131% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 72 18.13 +/- 4.05 0.152% * 0.0147% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 81 25.56 +/- 5.00 0.065% * 0.0264% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1500 (1.80, 2.92, 42.39 ppm): 14 chemical-shift based assignments, quality = 0.667, support = 0.167, residual support = 1.41: HB3 LYS+ 63 - HE3 LYS+ 60 7.22 +/- 3.87 27.561% * 49.0007% (0.65 0.21 1.78) = 78.987% kept HB3 LYS+ 44 - HE3 LYS+ 60 11.24 +/- 5.37 19.346% * 5.9382% (0.81 0.02 0.02) = 6.719% kept HB3 LYS+ 108 - HE3 LYS+ 60 24.38 +/- 9.33 12.267% * 5.7308% (0.78 0.02 0.02) = 4.112% kept HB3 LYS+ 113 - HE3 LYS+ 60 19.15 +/- 6.24 8.294% * 5.6173% (0.77 0.02 0.02) = 2.725% kept HB3 LYS+ 117 - HE3 LYS+ 60 19.65 +/- 6.07 7.248% * 5.8206% (0.80 0.02 0.02) = 2.468% kept HG2 PRO 31 - HE3 LYS+ 60 12.25 +/- 4.16 9.184% * 3.8415% (0.52 0.02 0.02) = 2.064% kept HB2 LYS+ 117 - HE3 LYS+ 60 19.34 +/- 5.89 3.260% * 5.6173% (0.77 0.02 0.02) = 1.071% kept HB3 PRO 116 - HE3 LYS+ 60 19.36 +/- 5.08 2.393% * 3.6017% (0.49 0.02 0.02) = 0.504% kept HD3 LYS+ 117 - HE3 LYS+ 60 19.84 +/- 5.91 3.439% * 2.4413% (0.33 0.02 0.02) = 0.491% kept HB2 GLU- 109 - HE3 LYS+ 60 23.51 +/- 7.60 0.951% * 4.3120% (0.59 0.02 0.02) = 0.240% kept HB3 ARG+ 53 - HE3 LYS+ 60 14.46 +/- 3.41 2.953% * 1.3221% (0.18 0.02 0.02) = 0.228% kept HD3 LYS+ 72 - HE3 LYS+ 60 17.98 +/- 4.70 1.006% * 3.6017% (0.49 0.02 0.02) = 0.212% kept HB3 GLU- 18 - HE3 LYS+ 60 16.67 +/- 4.27 1.522% * 1.3221% (0.18 0.02 0.02) = 0.118% kept HB VAL 73 - HE3 LYS+ 60 19.29 +/- 3.76 0.577% * 1.8328% (0.25 0.02 0.02) = 0.062% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 1503 (1.58, 2.90, 42.39 ppm): 11 chemical-shift based assignments, quality = 0.318, support = 1.02, residual support = 21.5: O T HD3 LYS+ 60 - HE3 LYS+ 60 2.56 +/- 0.28 50.670% * 51.4619% (0.30 10.0 10.00 1.00 22.11) = 70.632% kept O HG3 LYS+ 60 - HE3 LYS+ 60 3.49 +/- 0.57 26.683% * 37.0199% (0.37 10.0 1.00 1.14 22.11) = 26.757% kept T HB ILE 19 - HE3 LYS+ 60 14.98 +/- 4.81 8.924% * 10.7346% (0.35 1.0 10.00 0.35 0.02) = 2.595% kept T HD3 LYS+ 32 - HE3 LYS+ 60 16.55 +/- 5.15 0.790% * 0.3804% (0.22 1.0 10.00 0.02 0.02) = 0.008% HG13 ILE 29 - HE3 LYS+ 60 11.35 +/- 3.79 9.552% * 0.0131% (0.08 1.0 1.00 0.02 0.02) = 0.003% T HB3 LEU 90 - HE3 LYS+ 60 19.90 +/- 6.91 0.396% * 0.1889% (0.11 1.0 10.00 0.02 0.35) = 0.002% HB3 LYS+ 32 - HE3 LYS+ 60 16.34 +/- 5.15 0.620% * 0.0783% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG LEU 17 - HE3 LYS+ 60 15.88 +/- 5.43 0.743% * 0.0583% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 17 - HE3 LYS+ 60 16.63 +/- 5.52 0.614% * 0.0289% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 60 22.64 +/- 7.95 0.591% * 0.0168% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 60 22.78 +/- 7.83 0.417% * 0.0189% (0.11 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 1506 (1.56, 1.55, 42.48 ppm): 1 diagonal assignment: HB3 LEU 90 - HB3 LEU 90 (0.90) kept Peak 1508 (1.49, 3.13, 42.43 ppm): 28 chemical-shift based assignments, quality = 0.423, support = 1.62, residual support = 36.9: O T HG3 LYS+ 72 - HE3 LYS+ 72 2.74 +/- 0.57 33.332% * 41.9526% (0.28 10.0 10.00 2.11 43.55) = 51.105% kept O HD3 LYS+ 108 - HE3 LYS+ 108 2.92 +/- 0.18 26.961% * 44.5602% (0.59 10.0 1.00 1.00 29.91) = 43.907% kept HB2 LYS+ 72 - HE3 LYS+ 72 4.23 +/- 0.60 11.882% * 7.7128% (0.36 1.0 1.00 2.84 43.55) = 3.349% kept QB ALA 70 - HE3 LYS+ 72 6.56 +/- 2.47 14.782% * 2.9525% (0.70 1.0 1.00 0.56 1.88) = 1.595% kept QB ALA 70 - HE3 LYS+ 108 19.01 +/- 5.46 2.067% * 0.1390% (0.92 1.0 1.00 0.02 0.02) = 0.010% T HG3 LYS+ 72 - HE3 LYS+ 81 18.81 +/- 4.41 0.477% * 0.5090% (0.34 1.0 10.00 0.02 0.02) = 0.009% QB ALA 70 - HE3 LYS+ 81 18.33 +/- 4.37 0.646% * 0.1283% (0.85 1.0 1.00 0.02 0.02) = 0.003% T HG3 LYS+ 72 - HE3 LYS+ 117 19.53 +/- 4.85 0.161% * 0.5082% (0.34 1.0 10.00 0.02 0.02) = 0.003% HD3 LYS+ 108 - HE3 LYS+ 81 19.17 +/- 7.09 0.886% * 0.0823% (0.54 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 67 - HE3 LYS+ 72 12.60 +/- 3.01 1.420% * 0.0460% (0.30 1.0 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 72 - HE3 LYS+ 108 19.98 +/- 3.98 0.108% * 0.5515% (0.36 1.0 10.00 0.02 0.02) = 0.002% HB2 LYS+ 72 - HE3 LYS+ 81 18.02 +/- 4.61 0.786% * 0.0660% (0.44 1.0 1.00 0.02 0.02) = 0.002% HG LEU 74 - HE3 LYS+ 81 15.54 +/- 3.97 1.574% * 0.0314% (0.21 1.0 1.00 0.02 0.02) = 0.002% HG LEU 74 - HE3 LYS+ 72 9.75 +/- 1.86 1.487% * 0.0259% (0.17 1.0 1.00 0.02 3.19) = 0.001% HB3 LEU 67 - HE3 LYS+ 81 23.46 +/- 5.63 0.598% * 0.0558% (0.37 1.0 1.00 0.02 0.02) = 0.001% QB ALA 70 - HE3 LYS+ 117 17.90 +/- 4.14 0.246% * 0.1281% (0.84 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 108 - HE3 LYS+ 117 19.90 +/- 6.15 0.262% * 0.0821% (0.54 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - HE3 LYS+ 72 12.52 +/- 3.82 0.875% * 0.0172% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HE3 LYS+ 117 18.86 +/- 4.23 0.165% * 0.0659% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 108 19.63 +/- 4.11 0.133% * 0.0715% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 117 16.32 +/- 3.32 0.286% * 0.0314% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 72 19.06 +/- 3.97 0.116% * 0.0678% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 117 20.04 +/- 4.31 0.125% * 0.0557% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 108 24.81 +/- 5.27 0.091% * 0.0604% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 108 19.45 +/- 3.57 0.149% * 0.0340% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 117 21.14 +/- 5.31 0.239% * 0.0209% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 81 23.98 +/- 5.31 0.096% * 0.0209% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 108 25.61 +/- 4.61 0.049% * 0.0227% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1510 (1.36, 2.90, 42.39 ppm): 10 chemical-shift based assignments, quality = 0.347, support = 0.859, residual support = 0.56: HG3 LYS+ 20 - HE3 LYS+ 60 13.09 +/- 4.26 11.173% * 28.0425% (0.34 1.07 0.80) = 28.077% kept HB3 LYS+ 20 - HE3 LYS+ 60 12.70 +/- 4.00 10.120% * 29.1910% (0.34 1.12 0.80) = 26.472% kept HG3 ARG+ 22 - HE3 LYS+ 60 13.43 +/- 4.96 15.435% * 13.1385% (0.45 0.38 0.02) = 18.173% kept HB2 LYS+ 20 - HE3 LYS+ 60 13.10 +/- 4.33 10.645% * 15.5003% (0.19 1.05 0.80) = 14.786% kept HG13 ILE 19 - HE3 LYS+ 60 13.89 +/- 4.59 10.160% * 11.8554% (0.44 0.35 0.02) = 10.794% kept QB ALA 91 - HE3 LYS+ 60 16.62 +/- 4.69 9.909% * 0.7177% (0.46 0.02 0.02) = 0.637% kept QG2 THR 39 - HE3 LYS+ 60 13.81 +/- 4.36 15.194% * 0.3501% (0.23 0.02 0.02) = 0.477% kept HG LEU 74 - HE3 LYS+ 60 15.50 +/- 4.29 7.246% * 0.3878% (0.25 0.02 0.02) = 0.252% kept HB2 LEU 17 - HE3 LYS+ 60 16.38 +/- 5.21 7.569% * 0.3225% (0.21 0.02 0.02) = 0.219% kept HG2 LYS+ 78 - HE3 LYS+ 60 24.46 +/- 5.04 2.548% * 0.4941% (0.32 0.02 0.02) = 0.113% kept Distance limit 4.86 A violated in 13 structures by 3.25 A, kept. Peak 1513 (8.97, 1.57, 42.16 ppm): 10 chemical-shift based assignments, quality = 0.74, support = 2.67, residual support = 7.31: HN MET 97 - HB ILE 19 7.24 +/- 3.67 19.525% * 56.4172% (0.78 3.38 10.61) = 61.068% kept HN LEU 17 - HB ILE 19 6.59 +/- 2.10 19.736% * 26.6719% (0.83 1.51 1.45) = 29.182% kept HN THR 96 - HB ILE 19 8.22 +/- 3.61 10.128% * 11.4297% (0.25 2.10 5.85) = 6.418% kept HN PHE 21 - HB ILE 19 6.93 +/- 0.92 12.290% * 3.6832% (0.18 0.94 0.43) = 2.510% kept HN ARG+ 22 - HB3 LEU 23 5.65 +/- 0.97 18.730% * 0.4037% (0.03 0.67 5.67) = 0.419% kept HN ARG+ 22 - HB ILE 19 9.38 +/- 1.23 5.411% * 1.3152% (0.31 0.20 0.02) = 0.394% kept HN PHE 21 - HB3 LEU 23 7.15 +/- 1.25 10.658% * 0.0071% (0.02 0.02 0.02) = 0.004% HN LEU 17 - HB3 LEU 23 13.51 +/- 3.10 1.986% * 0.0319% (0.07 0.02 0.02) = 0.004% HN MET 97 - HB3 LEU 23 15.94 +/- 3.00 0.967% * 0.0302% (0.07 0.02 0.02) = 0.002% HN THR 96 - HB3 LEU 23 18.07 +/- 2.83 0.568% * 0.0099% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1514 (7.34, 1.57, 42.17 ppm): 21 chemical-shift based assignments, quality = 0.571, support = 3.35, residual support = 31.4: QE PHE 34 - HB ILE 19 3.49 +/- 1.29 24.739% * 48.2797% (0.63 3.73 31.42) = 62.253% kept HZ PHE 34 - HB ILE 19 4.47 +/- 1.65 16.347% * 27.2140% (0.63 2.10 31.42) = 23.186% kept QD PHE 34 - HB ILE 19 4.75 +/- 1.24 11.259% * 21.9651% (0.27 3.98 31.42) = 12.889% kept HZ2 TRP 51 - HB3 LEU 23 4.85 +/- 1.74 17.971% * 1.7203% (0.06 1.49 32.56) = 1.611% kept HZ2 TRP 51 - HB ILE 19 13.06 +/- 2.67 0.915% * 0.2588% (0.63 0.02 0.02) = 0.012% HE22 GLN 102 - HB ILE 19 10.57 +/- 2.54 1.481% * 0.1103% (0.27 0.02 0.02) = 0.009% HE22 GLN 102 - HB3 LEU 90 10.36 +/- 3.21 8.177% * 0.0189% (0.05 0.02 0.02) = 0.008% HZ2 TRP 51 - HB3 LEU 90 16.37 +/- 5.67 2.694% * 0.0444% (0.11 0.02 0.02) = 0.006% HN ARG+ 84 - HB ILE 19 14.52 +/- 2.71 1.213% * 0.0806% (0.20 0.02 0.02) = 0.005% HN VAL 47 - HB ILE 19 10.91 +/- 2.94 1.079% * 0.0899% (0.22 0.02 0.02) = 0.005% HZ PHE 34 - HB3 LEU 90 14.08 +/- 4.48 1.759% * 0.0444% (0.11 0.02 0.02) = 0.004% QE PHE 34 - HB3 LEU 90 12.47 +/- 3.99 1.716% * 0.0444% (0.11 0.02 0.02) = 0.004% HE22 GLN 102 - HB3 LEU 23 10.36 +/- 4.78 5.128% * 0.0098% (0.02 0.02 1.44) = 0.003% QD PHE 34 - HB3 LEU 90 13.02 +/- 3.98 1.554% * 0.0189% (0.05 0.02 0.02) = 0.002% HN ARG+ 84 - HB3 LEU 90 12.74 +/- 2.23 0.873% * 0.0138% (0.03 0.02 0.02) = 0.001% QE PHE 34 - HB3 LEU 23 13.33 +/- 1.64 0.368% * 0.0230% (0.06 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 23 11.35 +/- 2.43 0.996% * 0.0080% (0.02 0.02 0.02) = 0.000% HZ PHE 34 - HB3 LEU 23 14.18 +/- 2.00 0.312% * 0.0230% (0.06 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 90 18.52 +/- 4.71 0.412% * 0.0154% (0.04 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 LEU 23 15.94 +/- 5.15 0.734% * 0.0072% (0.02 0.02 0.02) = 0.000% QD PHE 34 - HB3 LEU 23 14.96 +/- 1.73 0.274% * 0.0098% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1522 (4.81, 1.56, 42.22 ppm): 8 chemical-shift based assignments, quality = 0.406, support = 2.86, residual support = 14.4: HA MET 97 - HB ILE 19 7.48 +/- 4.03 30.842% * 57.9384% (0.55 2.15 10.61) = 68.682% kept HA ASN 89 - HB ILE 19 9.47 +/- 2.80 15.696% * 25.8250% (0.14 3.66 8.83) = 15.579% kept HA ASN 89 - HB3 LEU 90 5.98 +/- 0.61 29.979% * 13.1064% (0.05 5.41 37.73) = 15.102% kept HA LYS+ 113 - HB ILE 19 14.49 +/- 3.98 6.232% * 2.0742% (0.12 0.34 0.02) = 0.497% kept HA GLU- 107 - HB3 LEU 90 12.23 +/- 3.57 7.336% * 0.2116% (0.21 0.02 0.02) = 0.060% HA GLU- 107 - HB ILE 19 17.36 +/- 3.37 2.384% * 0.6169% (0.62 0.02 0.02) = 0.057% HA MET 97 - HB3 LEU 90 15.80 +/- 3.01 2.116% * 0.1852% (0.19 0.02 0.02) = 0.015% HA LYS+ 113 - HB3 LEU 90 12.06 +/- 3.44 5.415% * 0.0422% (0.04 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1658 (1.68, 3.06, 42.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1659 (1.68, 2.97, 42.26 ppm): 18 chemical-shift based assignments, quality = 0.324, support = 0.999, residual support = 20.4: O HD3 LYS+ 55 - HE3 LYS+ 55 2.37 +/- 0.11 79.166% * 88.7961% (0.32 10.0 1.00 1.00 20.46) = 99.903% kept T HB3 MET 126 - HE2 LYS+ 117 19.34 +/- 6.46 0.582% * 3.9151% (0.72 1.0 10.00 0.02 0.02) = 0.032% T HB3 MET 126 - HE3 LYS+ 113 22.44 +/- 7.08 0.524% * 3.0650% (0.56 1.0 10.00 0.02 0.02) = 0.023% HB VAL 99 - HE2 LYS+ 117 18.45 +/- 5.80 1.290% * 0.3915% (0.72 1.0 1.00 0.02 0.02) = 0.007% HB3 ARG+ 22 - HE3 LYS+ 113 13.24 +/- 6.22 7.081% * 0.0676% (0.12 1.0 1.00 0.02 0.02) = 0.007% HB3 ARG+ 22 - HE2 LYS+ 117 15.08 +/- 5.33 4.757% * 0.0864% (0.16 1.0 1.00 0.02 0.02) = 0.006% T HB3 MET 126 - HE3 LYS+ 55 26.78 +/- 8.90 0.229% * 1.7759% (0.32 1.0 10.00 0.02 0.02) = 0.006% HG3 ARG+ 84 - HE2 LYS+ 117 14.70 +/- 3.76 1.431% * 0.1957% (0.36 1.0 1.00 0.02 0.02) = 0.004% HB VAL 99 - HE3 LYS+ 113 17.20 +/- 4.78 0.650% * 0.3065% (0.56 1.0 1.00 0.02 0.02) = 0.003% HB VAL 99 - HE3 LYS+ 55 20.61 +/- 4.80 0.927% * 0.1776% (0.32 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - HE2 LYS+ 117 18.97 +/- 5.92 0.419% * 0.3915% (0.72 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 84 - HE3 LYS+ 113 13.89 +/- 4.16 0.785% * 0.1532% (0.28 1.0 1.00 0.02 2.19) = 0.002% HD3 LYS+ 55 - HE3 LYS+ 113 19.34 +/- 4.62 0.245% * 0.3065% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - HE3 LYS+ 55 14.91 +/- 3.60 0.791% * 0.0392% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HE2 LYS+ 117 19.28 +/- 4.55 0.261% * 0.1089% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HE3 LYS+ 113 18.05 +/- 3.94 0.325% * 0.0852% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 55 23.54 +/- 5.72 0.305% * 0.0888% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HE3 LYS+ 55 19.59 +/- 3.84 0.232% * 0.0494% (0.09 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 1660 (1.40, 3.29, 42.22 ppm): 11 chemical-shift based assignments, quality = 0.499, support = 0.02, residual support = 0.02: T HG LEU 74 - HE3 LYS+ 63 20.33 +/- 4.26 5.829% * 44.6430% (0.36 10.00 0.02 0.02) = 32.444% kept QB ALA 42 - HE3 LYS+ 63 14.65 +/- 2.74 16.379% * 8.5930% (0.70 1.00 0.02 0.02) = 17.547% kept HD3 LYS+ 20 - HE3 LYS+ 63 18.00 +/- 4.93 10.603% * 9.9284% (0.80 1.00 0.02 0.02) = 13.124% kept QG2 THR 38 - HE3 LYS+ 63 17.66 +/- 3.07 7.942% * 7.8622% (0.64 1.00 0.02 0.02) = 7.784% kept HD3 LYS+ 44 - HE3 LYS+ 63 16.05 +/- 3.88 14.983% * 3.5092% (0.28 1.00 0.02 0.02) = 6.555% kept QG2 THR 39 - HE3 LYS+ 63 16.45 +/- 2.94 11.584% * 4.2294% (0.34 1.00 0.02 0.02) = 6.108% kept HB2 LYS+ 20 - HE3 LYS+ 63 17.82 +/- 4.02 8.900% * 5.0076% (0.41 1.00 0.02 0.02) = 5.556% kept QB ALA 37 - HE3 LYS+ 63 21.88 +/- 3.24 4.451% * 7.8622% (0.64 1.00 0.02 0.02) = 4.363% kept HB3 LYS+ 20 - HE3 LYS+ 63 17.39 +/- 4.12 10.248% * 2.2904% (0.19 1.00 0.02 0.02) = 2.926% kept HG3 LYS+ 108 - HE3 LYS+ 63 28.90 +/- 7.96 5.854% * 3.5092% (0.28 1.00 0.02 0.02) = 2.561% kept HG2 LYS+ 78 - HE3 LYS+ 63 28.59 +/- 5.90 3.229% * 2.5653% (0.21 1.00 0.02 0.02) = 1.033% kept Distance limit 5.50 A violated in 18 structures by 5.21 A, eliminated. Peak unassigned. Peak 1661 (1.41, 3.06, 42.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1665 (1.04, 2.61, 42.08 ppm): 2 chemical-shift based assignments, quality = 0.321, support = 2.95, residual support = 21.6: HG LEU 74 - HE2 LYS+ 20 5.22 +/- 2.80 49.275% * 89.4078% (0.34 3.20 23.94) = 89.130% kept HG13 ILE 100 - HE2 LYS+ 20 5.67 +/- 2.40 50.725% * 10.5922% (0.14 0.93 2.63) = 10.870% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1666 (0.94, 2.97, 42.26 ppm): 30 chemical-shift based assignments, quality = 0.308, support = 0.323, residual support = 0.162: QG2 VAL 62 - HE3 LYS+ 55 7.34 +/- 4.39 17.519% * 11.6115% (0.18 0.49 0.40) = 34.470% kept QG2 ILE 29 - HE2 LYS+ 117 12.53 +/- 4.78 8.479% * 14.5528% (0.44 0.25 0.02) = 20.909% kept HG12 ILE 29 - HE3 LYS+ 113 14.15 +/- 5.61 4.660% * 16.9123% (0.40 0.32 0.02) = 13.355% kept QG2 ILE 29 - HE3 LYS+ 113 12.41 +/- 4.40 4.793% * 15.1157% (0.36 0.33 0.02) = 12.276% kept QG2 ILE 29 - HE3 LYS+ 55 9.20 +/- 3.13 10.451% * 2.2564% (0.17 0.10 0.02) = 3.996% kept HG12 ILE 29 - HE3 LYS+ 55 11.46 +/- 3.76 7.705% * 2.1786% (0.19 0.09 0.02) = 2.844% kept HG3 LYS+ 63 - HE3 LYS+ 55 10.23 +/- 5.20 7.792% * 1.9151% (0.14 0.10 0.46) = 2.529% kept HG LEU 74 - HE2 LYS+ 117 15.82 +/- 3.45 1.228% * 10.6460% (0.38 0.22 0.02) = 2.215% kept QD1 LEU 17 - HE2 LYS+ 117 11.57 +/- 4.14 5.780% * 1.4902% (0.58 0.02 0.02) = 1.459% kept HG12 ILE 29 - HE2 LYS+ 117 14.12 +/- 5.30 4.769% * 1.2955% (0.50 0.02 0.02) = 1.047% kept QG2 VAL 73 - HE3 LYS+ 113 13.61 +/- 3.25 1.276% * 3.3743% (0.28 0.09 0.02) = 0.729% kept QG2 VAL 73 - HE2 LYS+ 117 14.84 +/- 3.32 0.982% * 3.5164% (0.35 0.08 0.02) = 0.585% kept QG1 VAL 105 - HE3 LYS+ 113 12.08 +/- 2.71 2.190% * 1.2032% (0.47 0.02 0.02) = 0.446% kept QG1 VAL 105 - HE2 LYS+ 117 13.11 +/- 3.49 1.521% * 1.4935% (0.58 0.02 0.02) = 0.385% kept QD1 LEU 17 - HE3 LYS+ 113 11.16 +/- 2.55 1.770% * 1.2005% (0.47 0.02 0.10) = 0.360% kept QD1 LEU 17 - HE3 LYS+ 55 13.89 +/- 4.94 3.613% * 0.5638% (0.22 0.02 0.02) = 0.345% kept HG3 LYS+ 63 - HE2 LYS+ 117 23.34 +/- 6.53 2.048% * 0.9662% (0.37 0.02 0.02) = 0.335% kept HG LEU 74 - HE3 LYS+ 113 14.36 +/- 4.22 2.240% * 0.7938% (0.31 0.02 0.02) = 0.301% kept QG2 VAL 99 - HE2 LYS+ 117 15.79 +/- 4.89 1.790% * 0.9662% (0.37 0.02 0.02) = 0.293% kept QG2 VAL 99 - HE3 LYS+ 113 14.67 +/- 4.00 1.638% * 0.7784% (0.30 0.02 0.02) = 0.216% kept QG2 VAL 62 - HE2 LYS+ 117 18.08 +/- 4.36 0.996% * 1.2475% (0.48 0.02 0.02) = 0.210% kept HG12 ILE 68 - HE2 LYS+ 117 17.49 +/- 4.19 0.801% * 1.1414% (0.44 0.02 0.02) = 0.155% kept QG2 VAL 99 - HE3 LYS+ 55 17.26 +/- 4.13 2.027% * 0.3655% (0.14 0.02 0.02) = 0.126% kept HG12 ILE 68 - HE3 LYS+ 113 15.95 +/- 3.75 0.608% * 0.9195% (0.36 0.02 0.02) = 0.095% QG2 VAL 62 - HE3 LYS+ 113 17.34 +/- 3.85 0.533% * 1.0050% (0.39 0.02 0.02) = 0.091% QG1 VAL 105 - HE3 LYS+ 55 19.08 +/- 5.01 0.844% * 0.5651% (0.22 0.02 0.02) = 0.081% HG12 ILE 68 - HE3 LYS+ 55 16.47 +/- 3.67 0.667% * 0.4318% (0.17 0.02 0.02) = 0.049% HG3 LYS+ 63 - HE3 LYS+ 113 22.66 +/- 6.02 0.283% * 0.7784% (0.30 0.02 0.02) = 0.037% HG LEU 74 - HE3 LYS+ 55 18.75 +/- 3.76 0.579% * 0.3728% (0.14 0.02 0.02) = 0.037% QG2 VAL 73 - HE3 LYS+ 55 18.52 +/- 3.67 0.418% * 0.3427% (0.13 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 1667 (0.93, 2.87, 42.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1668 (0.93, 2.77, 42.02 ppm): 36 chemical-shift based assignments, quality = 0.0591, support = 2.6, residual support = 16.9: HG LEU 74 - HE3 LYS+ 20 4.98 +/- 2.61 16.891% * 36.2928% (0.05 3.43 23.94) = 68.579% kept HG12 ILE 68 - HE3 LYS+ 20 6.93 +/- 2.41 9.421% * 11.3175% (0.05 1.02 3.06) = 11.927% kept HG13 ILE 68 - HE3 LYS+ 20 6.72 +/- 2.02 7.431% * 5.1422% (0.01 1.82 3.06) = 4.275% kept QG2 ILE 29 - HE3 LYS+ 20 7.02 +/- 1.43 6.826% * 5.0543% (0.05 0.46 0.33) = 3.859% kept HG12 ILE 29 - HE3 LYS+ 20 7.67 +/- 1.44 4.411% * 5.8652% (0.06 0.45 0.33) = 2.894% kept QD1 LEU 17 - HE3 LYS+ 20 8.27 +/- 2.19 2.818% * 5.5357% (0.08 0.34 0.02) = 1.745% kept QG2 VAL 73 - HE3 LYS+ 20 8.53 +/- 1.77 4.363% * 3.4136% (0.05 0.31 0.02) = 1.666% kept QG2 ILE 29 - HE3 LYS+ 32 8.91 +/- 2.20 3.142% * 3.9818% (0.22 0.09 0.02) = 1.400% kept QD1 LEU 17 - HE3 LYS+ 32 9.92 +/- 3.52 6.159% * 1.3168% (0.32 0.02 0.30) = 0.907% kept HG LEU 74 - HE3 LYS+ 32 13.11 +/- 2.03 0.663% * 8.4108% (0.21 0.19 0.02) = 0.624% kept QG1 VAL 105 - HE3 LYS+ 32 15.54 +/- 4.29 2.658% * 1.3081% (0.32 0.02 0.02) = 0.389% kept HG12 ILE 68 - HE3 LYS+ 32 9.95 +/- 2.57 3.747% * 0.9066% (0.22 0.02 0.02) = 0.380% kept QG2 VAL 99 - HE3 LYS+ 20 6.80 +/- 1.98 8.168% * 0.2347% (0.06 0.02 3.08) = 0.214% kept QG2 VAL 73 - HE3 LYS+ 32 12.08 +/- 3.10 1.515% * 0.9066% (0.22 0.02 0.02) = 0.154% kept HG13 ILE 68 - HE3 LYS+ 32 9.73 +/- 2.53 4.617% * 0.2311% (0.06 0.02 0.02) = 0.119% kept QG1 VAL 105 - HE3 LYS+ 111 11.76 +/- 3.45 1.586% * 0.6667% (0.16 0.02 0.02) = 0.118% kept HG12 ILE 29 - HE3 LYS+ 32 12.16 +/- 1.88 0.868% * 1.0568% (0.26 0.02 0.02) = 0.103% kept QG2 VAL 62 - HE3 LYS+ 32 12.35 +/- 2.51 0.824% * 1.0086% (0.25 0.02 0.02) = 0.093% QG2 VAL 62 - HE3 LYS+ 20 11.64 +/- 3.21 3.302% * 0.2470% (0.06 0.02 0.02) = 0.091% QG2 VAL 99 - HE3 LYS+ 32 13.81 +/- 2.39 0.669% * 0.9583% (0.23 0.02 0.02) = 0.072% QG2 VAL 73 - HE3 LYS+ 111 16.04 +/- 4.00 1.359% * 0.4620% (0.11 0.02 0.02) = 0.070% QD1 LEU 17 - HE3 LYS+ 111 14.05 +/- 3.11 0.761% * 0.6711% (0.16 0.02 0.02) = 0.057% QG1 VAL 105 - HE3 LYS+ 20 12.09 +/- 2.71 0.930% * 0.3204% (0.08 0.02 0.02) = 0.033% QG2 VAL 62 - HE3 LYS+ 111 20.51 +/- 4.96 0.505% * 0.5141% (0.13 0.02 0.02) = 0.029% QG2 VAL 99 - HE3 LYS+ 111 17.41 +/- 4.29 0.514% * 0.4884% (0.12 0.02 0.02) = 0.028% HG3 LYS+ 63 - HE3 LYS+ 32 18.89 +/- 4.42 0.336% * 0.7472% (0.18 0.02 0.02) = 0.028% HG12 ILE 29 - HE3 LYS+ 111 18.73 +/- 4.55 0.418% * 0.5386% (0.13 0.02 0.02) = 0.025% QG2 ILE 29 - HE3 LYS+ 111 16.23 +/- 3.29 0.471% * 0.4620% (0.11 0.02 0.02) = 0.024% HG3 LYS+ 63 - HE3 LYS+ 111 25.74 +/- 7.27 0.401% * 0.3808% (0.09 0.02 0.02) = 0.017% HG LEU 74 - HE3 LYS+ 111 17.97 +/- 3.54 0.324% * 0.4399% (0.11 0.02 0.02) = 0.016% QG2 VAL 87 - HE3 LYS+ 32 14.51 +/- 3.95 0.665% * 0.2036% (0.05 0.02 0.02) = 0.015% QG2 VAL 87 - HE3 LYS+ 111 12.43 +/- 3.44 1.152% * 0.1038% (0.03 0.02 0.02) = 0.013% HG12 ILE 68 - HE3 LYS+ 111 20.06 +/- 3.87 0.246% * 0.4620% (0.11 0.02 0.02) = 0.013% HG3 LYS+ 63 - HE3 LYS+ 20 17.16 +/- 4.22 0.569% * 0.1830% (0.04 0.02 0.02) = 0.012% QG2 VAL 87 - HE3 LYS+ 20 11.76 +/- 2.88 1.060% * 0.0499% (0.01 0.02 0.02) = 0.006% HG13 ILE 68 - HE3 LYS+ 111 20.35 +/- 3.75 0.212% * 0.1178% (0.03 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1669 (0.73, 3.00, 42.26 ppm): 24 chemical-shift based assignments, quality = 0.368, support = 0.0409, residual support = 0.02: HG3 LYS+ 66 - HE3 LYS+ 55 13.88 +/- 4.28 7.884% * 5.0348% (0.41 0.02 0.02) = 10.747% kept HG LEU 74 - HE2 LYS+ 117 15.82 +/- 3.45 2.516% * 15.6816% (0.12 0.22 0.02) = 10.681% kept QG2 ILE 48 - HE3 LYS+ 55 8.48 +/- 2.57 13.028% * 2.9340% (0.24 0.02 0.02) = 10.349% kept QD1 ILE 68 - HE2 LYS+ 117 14.52 +/- 3.34 4.157% * 8.5929% (0.70 0.02 0.02) = 9.672% kept QD1 ILE 68 - HE3 LYS+ 113 13.36 +/- 3.11 5.498% * 6.3094% (0.52 0.02 0.02) = 9.393% kept QG2 ILE 101 - HE2 LYS+ 117 12.63 +/- 3.96 8.005% * 3.2250% (0.26 0.02 0.02) = 6.990% kept QD1 ILE 68 - HE3 LYS+ 55 13.59 +/- 3.09 3.649% * 6.0277% (0.49 0.02 0.02) = 5.955% kept QG2 VAL 40 - HE2 LYS+ 117 19.32 +/- 4.73 2.061% * 7.9322% (0.65 0.02 0.02) = 4.426% kept QG2 ILE 101 - HE3 LYS+ 113 11.67 +/- 4.08 6.884% * 2.3680% (0.19 0.02 0.02) = 4.414% kept HG3 LYS+ 66 - HE2 LYS+ 117 21.62 +/- 6.61 2.057% * 7.1774% (0.59 0.02 0.02) = 3.997% kept QG2 ILE 48 - HE3 LYS+ 113 15.14 +/- 4.24 4.650% * 3.0711% (0.25 0.02 0.02) = 3.867% kept QG2 ILE 48 - HE2 LYS+ 117 15.72 +/- 4.42 3.067% * 4.1826% (0.34 0.02 0.02) = 3.473% kept HG2 PRO 59 - HE3 LYS+ 55 9.40 +/- 3.66 13.011% * 0.9300% (0.08 0.02 0.02) = 3.277% kept QG2 VAL 40 - HE3 LYS+ 55 14.90 +/- 4.09 2.163% * 5.5643% (0.46 0.02 0.02) = 3.259% kept QG2 VAL 40 - HE3 LYS+ 113 18.33 +/- 4.01 1.098% * 5.8243% (0.48 0.02 0.02) = 1.731% kept HG2 PRO 59 - HE2 LYS+ 117 18.92 +/- 6.42 4.434% * 1.3258% (0.11 0.02 0.02) = 1.592% kept QG2 ILE 101 - HE3 LYS+ 55 16.64 +/- 3.59 2.229% * 2.2623% (0.19 0.02 0.02) = 1.366% kept HG3 LYS+ 66 - HE3 LYS+ 113 19.90 +/- 4.59 0.943% * 5.2700% (0.43 0.02 0.02) = 1.345% kept HG3 LYS+ 44 - HE3 LYS+ 55 14.17 +/- 3.94 4.019% * 0.9300% (0.08 0.02 0.02) = 1.012% kept HG LEU 74 - HE3 LYS+ 113 14.36 +/- 4.22 2.881% * 1.0656% (0.09 0.02 0.02) = 0.831% kept HG3 LYS+ 44 - HE3 LYS+ 113 20.01 +/- 4.84 2.394% * 0.9735% (0.08 0.02 0.02) = 0.631% kept HG3 LYS+ 44 - HE2 LYS+ 117 20.84 +/- 4.95 0.958% * 1.3258% (0.11 0.02 0.02) = 0.344% kept HG2 PRO 59 - HE3 LYS+ 113 20.15 +/- 4.81 1.286% * 0.9735% (0.08 0.02 0.02) = 0.339% kept HG LEU 74 - HE3 LYS+ 55 18.75 +/- 3.76 1.130% * 1.0181% (0.08 0.02 0.02) = 0.312% kept Distance limit 5.50 A violated in 3 structures by 0.65 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 1670 (0.69, 2.61, 42.15 ppm): 9 chemical-shift based assignments, quality = 0.522, support = 2.15, residual support = 16.4: QD1 ILE 19 - HE2 LYS+ 20 6.10 +/- 1.96 17.318% * 45.5369% (0.55 2.36 18.53) = 50.696% kept HG12 ILE 19 - HE2 LYS+ 20 6.78 +/- 2.41 13.553% * 42.2617% (0.49 2.45 18.53) = 36.821% kept QG2 VAL 94 - HE2 LYS+ 20 7.73 +/- 3.03 15.977% * 9.4593% (0.51 0.53 1.49) = 9.715% kept QG2 ILE 101 - HE2 LYS+ 20 5.97 +/- 2.04 22.753% * 1.5118% (0.40 0.11 0.02) = 2.211% kept HG2 PRO 59 - HE2 LYS+ 20 15.13 +/- 4.05 8.618% * 0.3974% (0.57 0.02 0.02) = 0.220% kept HG LEU 67 - HE2 LYS+ 20 10.09 +/- 3.34 6.291% * 0.4072% (0.58 0.02 0.02) = 0.165% kept QG2 ILE 48 - HE2 LYS+ 20 8.75 +/- 2.48 9.406% * 0.2265% (0.32 0.02 0.02) = 0.137% kept QG1 VAL 62 - HE2 LYS+ 20 12.93 +/- 3.37 2.105% * 0.1329% (0.19 0.02 0.02) = 0.018% QG2 VAL 40 - HE2 LYS+ 20 11.17 +/- 3.38 3.980% * 0.0664% (0.09 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1671 (0.69, 1.57, 42.22 ppm): 16 chemical-shift based assignments, quality = 0.587, support = 4.49, residual support = 28.4: O QD1 ILE 19 - HB ILE 19 2.51 +/- 0.39 35.272% * 50.7494% (0.61 10.0 4.15 28.91) = 56.331% kept O HG12 ILE 19 - HB ILE 19 2.63 +/- 0.24 29.051% * 45.9200% (0.55 10.0 5.08 28.91) = 41.980% kept QG2 VAL 94 - HB ILE 19 6.39 +/- 2.75 17.406% * 3.0594% (0.58 1.0 1.28 0.25) = 1.676% kept QG2 ILE 48 - HB ILE 19 9.54 +/- 2.56 7.608% * 0.0268% (0.32 1.0 0.02 0.02) = 0.006% QG2 ILE 101 - HB ILE 19 8.84 +/- 1.95 1.477% * 0.0333% (0.40 1.0 0.02 0.02) = 0.002% HG LEU 67 - HB ILE 19 10.20 +/- 2.01 0.823% * 0.0507% (0.61 1.0 0.02 0.02) = 0.001% QG2 VAL 94 - HB3 LEU 90 8.38 +/- 2.32 2.740% * 0.0136% (0.16 1.0 0.02 0.59) = 0.001% QD1 ILE 19 - HB3 LEU 90 10.71 +/- 3.39 1.333% * 0.0145% (0.17 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB3 LEU 90 11.39 +/- 2.84 1.896% * 0.0095% (0.11 1.0 0.02 0.02) = 0.001% HG2 PRO 59 - HB ILE 19 15.80 +/- 3.91 0.251% * 0.0493% (0.59 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LEU 90 12.30 +/- 3.96 0.923% * 0.0131% (0.16 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LEU 90 19.63 +/- 7.39 0.385% * 0.0141% (0.17 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 19 13.83 +/- 2.21 0.239% * 0.0188% (0.23 1.0 0.02 0.02) = 0.000% HG LEU 67 - HB3 LEU 90 16.51 +/- 4.35 0.209% * 0.0145% (0.17 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 15.48 +/- 4.53 0.280% * 0.0076% (0.09 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LEU 90 18.13 +/- 3.75 0.105% * 0.0054% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1672 (0.02, 1.57, 42.22 ppm): 2 chemical-shift based assignments, quality = 0.265, support = 3.44, residual support = 28.9: O QG2 ILE 19 - HB ILE 19 2.11 +/- 0.02 97.262% * 99.9675% (0.27 10.0 3.44 28.91) = 99.999% kept QG2 ILE 19 - HB3 LEU 90 10.16 +/- 3.23 2.738% * 0.0325% (0.09 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.88, 1.62, 41.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1675 (7.35, 2.80, 41.80 ppm): 14 chemical-shift based assignments, quality = 0.396, support = 3.6, residual support = 35.8: QE PHE 34 - HE3 LYS+ 32 4.05 +/- 0.65 31.741% * 43.5107% (0.45 3.76 35.82) = 53.916% kept HZ PHE 34 - HE3 LYS+ 32 5.50 +/- 1.17 17.882% * 38.8295% (0.45 3.35 35.82) = 27.107% kept QD PHE 34 - HE3 LYS+ 32 4.36 +/- 1.27 30.947% * 15.5975% (0.17 3.52 35.82) = 18.845% kept HZ2 TRP 51 - HE3 LYS+ 32 16.36 +/- 3.64 5.072% * 0.2317% (0.45 0.02 0.02) = 0.046% HE22 GLN 102 - HE3 LYS+ 111 13.77 +/- 3.05 3.575% * 0.1957% (0.38 0.02 0.02) = 0.027% HZ2 TRP 51 - HE3 LYS+ 111 17.48 +/- 5.59 1.179% * 0.3457% (0.67 0.02 0.02) = 0.016% HN VAL 47 - HE3 LYS+ 32 12.29 +/- 4.02 3.733% * 0.0710% (0.14 0.02 0.02) = 0.010% HE22 GLN 102 - HE3 LYS+ 32 15.21 +/- 3.58 1.685% * 0.1312% (0.25 0.02 0.02) = 0.009% HN ARG+ 84 - HE3 LYS+ 111 15.56 +/- 4.56 2.335% * 0.0942% (0.18 0.02 0.02) = 0.009% QE PHE 34 - HE3 LYS+ 111 19.95 +/- 4.09 0.474% * 0.3457% (0.67 0.02 0.02) = 0.006% HZ PHE 34 - HE3 LYS+ 111 22.14 +/- 4.71 0.356% * 0.3457% (0.67 0.02 0.02) = 0.005% QD PHE 34 - HE3 LYS+ 111 20.84 +/- 3.98 0.396% * 0.1324% (0.26 0.02 0.02) = 0.002% HN VAL 47 - HE3 LYS+ 111 23.47 +/- 4.86 0.235% * 0.1060% (0.21 0.02 0.02) = 0.001% HN ARG+ 84 - HE3 LYS+ 32 19.91 +/- 3.67 0.389% * 0.0631% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.98, 1.63, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1679 (3.74, 1.16, 41.79 ppm): 6 chemical-shift based assignments, quality = 0.284, support = 3.27, residual support = 27.8: T HA LEU 43 - HB ILE 68 4.81 +/- 3.09 46.600% * 78.8569% (0.31 10.00 3.24 30.27) = 89.755% kept T HA LYS+ 44 - HB ILE 68 6.52 +/- 2.25 25.374% * 13.6693% (0.05 10.00 3.87 6.78) = 8.472% kept HA ASN 89 - HB ILE 68 11.27 +/- 2.51 10.223% * 6.4414% (0.25 1.00 2.03 2.23) = 1.608% kept HA ILE 48 - HB ILE 68 9.93 +/- 2.25 6.554% * 0.9137% (0.29 1.00 0.24 0.02) = 0.146% kept HD3 PRO 104 - HB ILE 68 10.50 +/- 2.13 8.533% * 0.0789% (0.31 1.00 0.02 0.02) = 0.016% HB3 SER 27 - HB ILE 68 13.26 +/- 2.81 2.716% * 0.0398% (0.15 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1682 (2.81, 2.80, 41.87 ppm): 2 diagonal assignments: HE3 LYS+ 111 - HE3 LYS+ 111 (0.97) kept HE3 LYS+ 32 - HE3 LYS+ 32 (0.78) kept Peak 1683 (2.73, 2.73, 41.82 ppm): 1 diagonal assignment: HB3 ASP- 115 - HB3 ASP- 115 (0.91) kept Peak 1684 (2.72, 2.54, 41.72 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 1.0, residual support = 15.1: O HB3 ASP- 115 - HB2 ASP- 115 1.75 +/- 0.00 96.863% * 99.4476% (0.58 10.0 1.00 15.12) = 99.996% kept HE3 LYS+ 20 - HB2 ASP- 115 14.08 +/- 4.48 1.679% * 0.1028% (0.30 1.0 0.02 0.02) = 0.002% HB3 PHE 21 - HB2 ASP- 115 12.37 +/- 4.61 0.884% * 0.1575% (0.46 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 ASP- 115 16.34 +/- 4.50 0.246% * 0.2213% (0.65 1.0 0.02 0.02) = 0.001% HE3 LYS+ 120 - HB2 ASP- 115 14.83 +/- 3.61 0.328% * 0.0708% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.63, 2.62, 41.91 ppm): 1 diagonal assignment: HB3 ASP- 82 - HB3 ASP- 82 (0.11) kept Peak 1688 (2.55, 2.73, 41.78 ppm): 4 chemical-shift based assignments, quality = 0.463, support = 1.0, residual support = 15.1: O T HB2 ASP- 115 - HB3 ASP- 115 1.75 +/- 0.00 99.626% * 99.6943% (0.46 10.0 10.00 1.00 15.12) = 99.999% kept HA1 GLY 58 - HB3 ASP- 115 15.91 +/- 4.46 0.261% * 0.1680% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 115 24.81 +/- 4.81 0.054% * 0.1105% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 36 - HB3 ASP- 115 24.65 +/- 5.03 0.059% * 0.0272% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1694 (2.11, 1.16, 41.76 ppm): 12 chemical-shift based assignments, quality = 0.246, support = 4.42, residual support = 30.0: T HB3 LEU 43 - HB ILE 68 4.68 +/- 3.11 25.742% * 68.7181% (0.32 10.00 4.37 30.27) = 59.714% kept T HB2 LEU 43 - HB ILE 68 3.86 +/- 2.95 41.327% * 28.2509% (0.13 10.00 4.57 30.27) = 39.412% kept HB3 GLU- 75 - HB ILE 68 10.87 +/- 2.72 9.169% * 2.7424% (0.31 1.00 0.83 0.02) = 0.849% kept HB VAL 65 - HB ILE 68 11.09 +/- 1.05 4.620% * 0.0525% (0.24 1.00 0.02 0.02) = 0.008% HB VAL 87 - HB ILE 68 15.22 +/- 3.17 3.466% * 0.0499% (0.23 1.00 0.02 0.02) = 0.006% HG3 GLU- 56 - HB ILE 68 16.24 +/- 4.09 1.423% * 0.0686% (0.32 1.00 0.02 0.02) = 0.003% HB2 ASP- 28 - HB ILE 68 9.80 +/- 2.67 6.176% * 0.0153% (0.07 1.00 0.02 0.02) = 0.003% HB VAL 47 - HB ILE 68 9.62 +/- 3.08 3.700% * 0.0153% (0.07 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HB ILE 68 13.13 +/- 3.40 2.545% * 0.0136% (0.06 1.00 0.02 0.02) = 0.001% HD3 LYS+ 110 - HB ILE 68 20.37 +/- 3.66 0.941% * 0.0191% (0.09 1.00 0.02 0.02) = 0.001% HB2 LYS+ 110 - HB ILE 68 19.48 +/- 3.67 0.632% * 0.0234% (0.11 1.00 0.02 0.02) = 0.001% HB VAL 125 - HB ILE 68 25.15 +/- 6.44 0.259% * 0.0308% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.18 A, kept. Peak 1696 (1.59, 2.80, 41.88 ppm): 20 chemical-shift based assignments, quality = 0.775, support = 2.37, residual support = 42.3: O HD3 LYS+ 32 - HE3 LYS+ 32 2.58 +/- 0.20 38.975% * 78.9257% (0.78 10.0 2.11 42.49) = 86.962% kept HB3 LYS+ 32 - HE3 LYS+ 32 3.34 +/- 1.01 28.252% * 15.8971% (0.76 1.0 4.15 42.49) = 12.697% kept HG3 LYS+ 110 - HE3 LYS+ 111 8.76 +/- 1.61 2.817% * 2.3080% (0.65 1.0 0.71 0.02) = 0.184% kept HG2 LYS+ 110 - HE3 LYS+ 111 8.37 +/- 1.50 2.010% * 2.2081% (0.61 1.0 0.72 0.02) = 0.125% kept HB3 LEU 17 - HE3 LYS+ 32 11.25 +/- 3.96 10.307% * 0.0714% (0.70 1.0 0.02 0.30) = 0.021% HG LEU 17 - HE3 LYS+ 32 11.55 +/- 3.63 9.780% * 0.0190% (0.19 1.0 0.02 0.30) = 0.005% HG3 LYS+ 60 - HE3 LYS+ 32 16.81 +/- 6.16 1.548% * 0.0238% (0.23 1.0 0.02 0.02) = 0.001% HB ILE 19 - HE3 LYS+ 32 8.56 +/- 1.59 1.666% * 0.0213% (0.21 1.0 0.02 0.02) = 0.001% HB3 LEU 17 - HE3 LYS+ 111 17.42 +/- 4.41 0.403% * 0.0795% (0.78 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HE3 LYS+ 111 20.71 +/- 5.75 1.045% * 0.0294% (0.29 1.0 0.02 0.02) = 0.001% HG3 LYS+ 60 - HE3 LYS+ 111 23.70 +/- 7.95 0.763% * 0.0265% (0.26 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - HE3 LYS+ 32 16.15 +/- 5.70 0.781% * 0.0150% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 111 22.91 +/- 5.24 0.113% * 0.0854% (0.84 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 32 21.49 +/- 4.65 0.157% * 0.0587% (0.58 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 32 21.51 +/- 4.98 0.317% * 0.0264% (0.26 1.0 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 111 17.16 +/- 3.98 0.359% * 0.0212% (0.21 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 32 21.58 +/- 4.18 0.133% * 0.0553% (0.55 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE3 LYS+ 111 23.55 +/- 4.58 0.082% * 0.0879% (0.87 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 111 23.30 +/- 7.31 0.379% * 0.0167% (0.16 1.0 0.02 0.02) = 0.000% HB ILE 19 - HE3 LYS+ 111 20.21 +/- 3.85 0.113% * 0.0237% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.63, 2.10, 41.79 ppm): 22 chemical-shift based assignments, quality = 0.713, support = 1.82, residual support = 5.68: HB2 LEU 67 - HB3 LEU 43 6.54 +/- 3.25 15.838% * 46.7190% (0.78 2.18 6.36) = 57.801% kept HB2 LEU 67 - HB2 LEU 43 6.29 +/- 2.68 14.244% * 28.2900% (0.67 1.54 6.36) = 31.477% kept HB3 ARG+ 22 - HB2 LEU 43 10.64 +/- 2.71 6.373% * 9.8650% (0.42 0.85 0.02) = 4.911% kept HB3 ARG+ 22 - HB3 LEU 43 11.57 +/- 2.90 5.271% * 10.8736% (0.49 0.81 0.02) = 4.477% kept HB ILE 100 - HB2 LEU 43 10.66 +/- 4.25 9.082% * 0.3681% (0.67 0.02 0.02) = 0.261% kept HB ILE 100 - HB3 LEU 43 11.69 +/- 4.49 6.647% * 0.4277% (0.78 0.02 0.02) = 0.222% kept HG LEU 23 - HB2 LEU 43 12.05 +/- 2.82 5.819% * 0.3883% (0.71 0.02 0.02) = 0.176% kept HG LEU 23 - HB3 LEU 43 12.83 +/- 3.13 4.760% * 0.4511% (0.82 0.02 0.02) = 0.168% kept HB3 MET 97 - HB2 LEU 43 9.33 +/- 2.87 7.179% * 0.1998% (0.36 0.02 0.02) = 0.112% kept HG12 ILE 101 - HB2 LEU 43 11.65 +/- 3.00 3.880% * 0.3681% (0.67 0.02 0.02) = 0.112% kept HB3 MET 97 - HB3 LEU 43 10.20 +/- 3.19 5.322% * 0.2321% (0.42 0.02 0.02) = 0.097% HG12 ILE 101 - HB3 LEU 43 12.69 +/- 3.08 2.385% * 0.4277% (0.78 0.02 0.02) = 0.080% HB3 LEU 17 - HB2 LEU 43 10.69 +/- 2.00 4.450% * 0.0633% (0.12 0.02 0.02) = 0.022% HB3 LEU 17 - HB3 LEU 43 11.40 +/- 1.73 3.069% * 0.0736% (0.13 0.02 0.02) = 0.018% HG3 LYS+ 78 - HB3 LEU 43 20.35 +/- 3.29 0.544% * 0.2892% (0.53 0.02 0.02) = 0.012% HG3 LYS+ 78 - HB2 LEU 43 19.59 +/- 3.23 0.622% * 0.2489% (0.45 0.02 0.02) = 0.012% HG3 ARG+ 84 - HB2 LEU 43 17.48 +/- 3.24 1.085% * 0.1141% (0.21 0.02 0.02) = 0.010% HG3 ARG+ 84 - HB3 LEU 43 18.38 +/- 3.27 0.882% * 0.1326% (0.24 0.02 0.02) = 0.009% HG2 LYS+ 110 - HB3 LEU 43 21.19 +/- 3.32 0.599% * 0.1326% (0.24 0.02 0.02) = 0.006% HG2 LYS+ 110 - HB2 LEU 43 20.28 +/- 3.13 0.669% * 0.1141% (0.21 0.02 0.02) = 0.006% HG3 LYS+ 110 - HB3 LEU 43 21.21 +/- 3.34 0.611% * 0.1189% (0.22 0.02 0.02) = 0.006% HG3 LYS+ 110 - HB2 LEU 43 20.32 +/- 3.10 0.671% * 0.1023% (0.19 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 1698 (1.44, 2.75, 41.95 ppm): 20 chemical-shift based assignments, quality = 0.173, support = 2.26, residual support = 15.7: HG LEU 74 - HE3 LYS+ 20 4.98 +/- 2.61 30.098% * 42.8752% (0.05 1.00 3.43 23.94) = 65.524% kept T HD3 LYS+ 113 - HB3 ASP- 115 6.72 +/- 2.97 21.668% * 25.4996% (0.46 10.00 0.02 0.02) = 28.055% kept HG LEU 74 - HB3 ASP- 115 13.51 +/- 3.98 8.803% * 6.9746% (0.19 1.00 0.14 0.02) = 3.117% kept HG LEU 90 - HB3 ASP- 115 14.06 +/- 3.94 8.185% * 3.0529% (0.55 1.00 0.02 0.02) = 1.269% kept HB3 LEU 67 - HE3 LYS+ 20 8.79 +/- 3.35 12.133% * 1.7887% (0.02 1.00 0.31 0.02) = 1.102% kept T HD3 LYS+ 113 - HE3 LYS+ 20 15.13 +/- 3.96 1.141% * 6.2129% (0.11 10.00 0.02 0.02) = 0.360% kept HB3 LYS+ 60 - HB3 ASP- 115 18.74 +/- 5.03 0.733% * 3.0258% (0.55 1.00 0.02 0.02) = 0.113% kept HG3 LYS+ 55 - HB3 ASP- 115 16.63 +/- 3.90 0.837% * 2.6481% (0.48 1.00 0.02 0.02) = 0.112% kept HG LEU 90 - HE3 LYS+ 20 14.60 +/- 4.32 1.763% * 0.7438% (0.13 1.00 0.02 0.20) = 0.067% HD3 LYS+ 44 - HB3 ASP- 115 19.21 +/- 4.33 0.514% * 1.6062% (0.29 1.00 0.02 0.02) = 0.042% HB3 LYS+ 60 - HE3 LYS+ 20 13.76 +/- 3.64 1.070% * 0.7372% (0.13 1.00 0.02 0.80) = 0.040% QG2 THR 38 - HE3 LYS+ 20 10.17 +/- 2.59 6.050% * 0.1303% (0.02 1.00 0.02 0.02) = 0.040% HD3 LYS+ 44 - HE3 LYS+ 20 12.09 +/- 3.01 1.851% * 0.3913% (0.07 1.00 0.02 0.21) = 0.037% HB3 LEU 67 - HB3 ASP- 115 16.82 +/- 3.98 1.475% * 0.4710% (0.09 1.00 0.02 0.02) = 0.035% HG3 LYS+ 108 - HB3 ASP- 115 18.63 +/- 3.36 0.355% * 1.6062% (0.29 1.00 0.02 0.02) = 0.029% QG2 THR 38 - HB3 ASP- 115 16.90 +/- 3.55 0.675% * 0.5346% (0.10 1.00 0.02 0.02) = 0.018% HG3 LYS+ 55 - HE3 LYS+ 20 16.35 +/- 2.92 0.457% * 0.6452% (0.12 1.00 0.02 0.02) = 0.015% QB ALA 37 - HE3 LYS+ 20 14.13 +/- 2.51 1.562% * 0.1303% (0.02 1.00 0.02 0.02) = 0.010% QB ALA 37 - HB3 ASP- 115 20.33 +/- 3.62 0.305% * 0.5346% (0.10 1.00 0.02 0.02) = 0.008% HG3 LYS+ 108 - HE3 LYS+ 20 20.17 +/- 3.47 0.328% * 0.3913% (0.07 1.00 0.02 0.02) = 0.007% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1699 (1.39, 2.62, 42.03 ppm): 12 chemical-shift based assignments, quality = 0.256, support = 1.82, residual support = 27.7: O HD3 LYS+ 20 - HE2 LYS+ 20 2.82 +/- 0.29 28.364% * 74.1006% (0.28 10.0 1.49 27.92) = 78.077% kept HB2 LYS+ 20 - HE2 LYS+ 20 3.34 +/- 1.23 27.600% * 10.8237% (0.22 1.0 2.78 27.92) = 11.097% kept HB3 LYS+ 20 - HE2 LYS+ 20 3.54 +/- 0.85 19.823% * 7.3809% (0.13 1.0 3.24 27.92) = 5.435% kept HG LEU 74 - HE2 LYS+ 20 5.22 +/- 2.80 19.650% * 7.3736% (0.13 1.0 3.20 23.94) = 5.382% kept QG2 THR 38 - HE2 LYS+ 20 10.11 +/- 3.00 1.774% * 0.0495% (0.14 1.0 0.02 0.02) = 0.003% QB ALA 42 - HE2 LYS+ 20 10.70 +/- 2.55 0.808% * 0.0576% (0.16 1.0 0.02 0.02) = 0.002% QG2 THR 39 - HE2 LYS+ 20 11.95 +/- 3.18 0.527% * 0.0699% (0.20 1.0 0.02 0.02) = 0.001% QB ALA 37 - HE2 LYS+ 20 14.12 +/- 2.94 0.266% * 0.0495% (0.14 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE2 LYS+ 20 15.06 +/- 2.84 0.242% * 0.0495% (0.14 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE2 LYS+ 20 12.00 +/- 2.94 0.421% * 0.0157% (0.04 1.0 0.02 0.21) = 0.000% QB ALA 91 - HE2 LYS+ 20 11.08 +/- 2.38 0.427% * 0.0138% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE2 LYS+ 20 20.18 +/- 3.39 0.097% * 0.0157% (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 1701 (1.20, 1.28, 41.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1703 (1.18, 1.17, 41.87 ppm): 1 diagonal assignment: HB ILE 68 - HB ILE 68 (0.61) kept Peak 1705 (1.17, 2.10, 41.75 ppm): 12 chemical-shift based assignments, quality = 0.269, support = 4.41, residual support = 29.7: T HB ILE 68 - HB2 LEU 43 3.86 +/- 2.95 41.796% * 35.6387% (0.23 10.00 4.57 30.27) = 54.021% kept T HB ILE 68 - HB3 LEU 43 4.68 +/- 3.11 26.470% * 45.7610% (0.29 10.00 4.37 30.27) = 43.931% kept HG LEU 74 - HB3 LEU 43 10.22 +/- 2.95 2.652% * 10.7360% (0.94 1.00 1.47 2.48) = 1.033% kept HG LEU 74 - HB2 LEU 43 9.19 +/- 2.91 5.009% * 4.1042% (0.73 1.00 0.72 2.48) = 0.746% kept HB2 LEU 74 - HB3 LEU 43 11.67 +/- 2.63 1.224% * 1.6353% (0.83 1.00 0.25 2.48) = 0.073% HB3 LYS+ 66 - HB3 LEU 43 10.02 +/- 2.24 1.933% * 0.8353% (0.80 1.00 0.13 0.02) = 0.059% HG3 PRO 59 - HB3 LEU 43 13.54 +/- 4.98 10.851% * 0.1431% (0.92 1.00 0.02 0.02) = 0.056% HB3 LYS+ 66 - HB2 LEU 43 9.77 +/- 1.81 1.988% * 0.6853% (0.62 1.00 0.14 0.02) = 0.049% HG3 PRO 59 - HB2 LEU 43 13.47 +/- 4.43 4.416% * 0.1114% (0.72 1.00 0.02 0.02) = 0.018% HB2 LEU 74 - HB2 LEU 43 10.69 +/- 2.59 1.826% * 0.1002% (0.64 1.00 0.02 2.48) = 0.007% QG2 THR 106 - HB3 LEU 43 16.81 +/- 3.68 0.950% * 0.1403% (0.90 1.00 0.02 0.02) = 0.005% QG2 THR 106 - HB2 LEU 43 16.14 +/- 3.42 0.885% * 0.1092% (0.70 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.30 A, kept. Peak 1706 (0.87, 1.17, 41.85 ppm): 12 chemical-shift based assignments, quality = 0.38, support = 4.03, residual support = 11.2: HG LEU 74 - HB ILE 68 7.53 +/- 2.91 22.168% * 66.7364% (0.30 5.23 15.13) = 73.325% kept QD1 LEU 90 - HB ILE 68 11.00 +/- 4.01 16.895% * 22.6756% (0.59 0.91 0.31) = 18.988% kept QG2 ILE 100 - HB ILE 68 8.50 +/- 3.80 20.332% * 6.6714% (0.61 0.26 0.29) = 6.723% kept QG1 VAL 40 - HB ILE 68 7.89 +/- 2.04 13.939% * 0.4304% (0.51 0.02 0.02) = 0.297% kept QG2 VAL 47 - HB ILE 68 8.70 +/- 2.77 14.238% * 0.3903% (0.47 0.02 0.02) = 0.275% kept HB ILE 101 - HB ILE 68 11.15 +/- 2.78 4.307% * 1.2626% (0.36 0.08 0.02) = 0.270% kept QG1 VAL 122 - HB ILE 68 17.69 +/- 4.50 2.314% * 0.3043% (0.36 0.02 0.02) = 0.035% QG2 VAL 122 - HB ILE 68 17.58 +/- 4.35 1.326% * 0.5269% (0.63 0.02 0.02) = 0.035% QG2 VAL 125 - HB ILE 68 21.32 +/- 5.44 0.820% * 0.4108% (0.49 0.02 0.02) = 0.017% QG1 VAL 80 - HB ILE 68 15.09 +/- 3.18 1.308% * 0.2210% (0.26 0.02 0.02) = 0.014% HG3 LYS+ 117 - HB ILE 68 17.84 +/- 4.33 1.080% * 0.2210% (0.26 0.02 0.02) = 0.012% HG2 LYS+ 117 - HB ILE 68 17.85 +/- 4.54 1.272% * 0.1494% (0.18 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1707 (0.75, 2.86, 42.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1708 (0.73, 2.76, 42.04 ppm): 16 chemical-shift based assignments, quality = 0.159, support = 1.9, residual support = 10.7: QD1 ILE 68 - HE3 LYS+ 20 4.93 +/- 2.12 20.887% * 55.7343% (0.24 1.04 3.06) = 60.010% kept HG LEU 74 - HE3 LYS+ 20 4.98 +/- 2.61 23.328% * 30.8102% (0.04 3.43 23.94) = 37.052% kept HG LEU 67 - HE3 LYS+ 20 9.91 +/- 3.71 7.027% * 2.5782% (0.04 0.31 0.02) = 0.934% kept QD1 ILE 68 - HB3 ASP- 115 12.46 +/- 3.08 5.817% * 1.5135% (0.33 0.02 0.02) = 0.454% kept HG LEU 74 - HB3 ASP- 115 13.51 +/- 3.98 5.059% * 1.7277% (0.06 0.14 0.02) = 0.451% kept QG2 ILE 101 - HE3 LYS+ 20 6.03 +/- 1.87 11.147% * 0.4408% (0.10 0.02 0.02) = 0.253% kept QG2 VAL 40 - HE3 LYS+ 20 11.29 +/- 2.96 2.938% * 1.0142% (0.22 0.02 0.02) = 0.154% kept QG2 ILE 101 - HB3 ASP- 115 11.20 +/- 4.06 4.660% * 0.6236% (0.14 0.02 0.02) = 0.150% kept QG2 ILE 48 - HE3 LYS+ 20 8.81 +/- 2.47 5.129% * 0.5641% (0.12 0.02 0.02) = 0.149% kept QG2 ILE 48 - HB3 ASP- 115 13.57 +/- 4.30 2.862% * 0.7981% (0.18 0.02 0.02) = 0.118% kept HG3 LYS+ 66 - HB3 ASP- 115 18.85 +/- 6.04 1.572% * 1.2146% (0.27 0.02 0.02) = 0.098% HG3 LYS+ 66 - HE3 LYS+ 20 11.98 +/- 3.59 1.511% * 0.8585% (0.19 0.02 0.02) = 0.067% HG2 PRO 59 - HE3 LYS+ 20 15.22 +/- 4.26 6.612% * 0.1878% (0.04 0.02 0.02) = 0.064% QG2 VAL 40 - HB3 ASP- 115 17.57 +/- 3.37 0.461% * 1.4349% (0.32 0.02 0.02) = 0.034% HG LEU 67 - HB3 ASP- 115 17.33 +/- 4.29 0.601% * 0.2340% (0.05 0.02 0.02) = 0.007% HG2 PRO 59 - HB3 ASP- 115 17.75 +/- 4.59 0.390% * 0.2656% (0.06 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1709 (0.73, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1710 (0.75, 1.17, 41.89 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 5.3, residual support = 38.5: O QD1 ILE 68 - HB ILE 68 2.67 +/- 0.41 63.352% * 75.4459% (0.35 10.0 5.37 39.87) = 95.085% kept HG LEU 74 - HB ILE 68 7.53 +/- 2.91 16.508% * 8.7798% (0.16 1.0 5.23 15.13) = 2.883% kept HG3 LYS+ 44 - HB ILE 68 8.18 +/- 2.28 6.342% * 14.5228% (0.62 1.0 2.16 6.78) = 1.832% kept HG12 ILE 100 - HB ILE 68 9.83 +/- 4.14 8.990% * 1.0748% (0.38 1.0 0.26 0.29) = 0.192% kept HG3 LYS+ 66 - HB ILE 68 9.42 +/- 1.28 1.710% * 0.1347% (0.62 1.0 0.02 0.02) = 0.005% QG2 VAL 40 - HB ILE 68 8.22 +/- 2.20 3.098% * 0.0420% (0.19 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1711 (0.70, 1.62, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1712 (0.49, 2.10, 41.75 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 2.93, residual support = 50.1: O QD2 LEU 43 - HB3 LEU 43 2.61 +/- 0.50 51.530% * 56.2177% (0.54 10.0 2.47 50.11) = 57.718% kept O QD2 LEU 43 - HB2 LEU 43 2.67 +/- 0.32 48.470% * 43.7823% (0.42 10.0 3.56 50.11) = 42.282% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1713 (0.47, 1.17, 41.84 ppm): 3 chemical-shift based assignments, quality = 0.25, support = 3.09, residual support = 34.6: O QG2 ILE 68 - HB ILE 68 2.11 +/- 0.02 61.076% * 37.7041% (0.17 10.0 1.00 2.52 39.87) = 66.093% kept QD2 LEU 43 - HB ILE 68 4.40 +/- 2.84 25.274% * 28.4817% (0.58 1.0 1.00 4.35 30.27) = 20.660% kept T QD2 LEU 74 - HB ILE 68 5.80 +/- 2.20 13.650% * 33.8142% (0.15 1.0 10.00 4.01 15.13) = 13.247% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1714 (-0.08, 1.17, 41.84 ppm): 2 chemical-shift based assignments, quality = 0.184, support = 5.15, residual support = 25.5: T QD1 LEU 43 - HB ILE 68 3.70 +/- 2.32 68.608% * 50.0000% (0.18 10.00 6.32 30.27) = 68.608% kept T QD1 LEU 74 - HB ILE 68 6.31 +/- 2.33 31.392% * 50.0000% (0.18 10.00 2.61 15.13) = 31.392% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1715 (9.32, 1.92, 41.46 ppm): 2 chemical-shift based assignments, quality = 0.25, support = 5.9, residual support = 74.3: O HN ILE 29 - HB ILE 29 3.07 +/- 0.62 87.632% * 96.6559% (0.25 10.0 5.92 74.58) = 99.514% kept HN ILE 29 - HB2 LEU 23 6.99 +/- 1.57 12.368% * 3.3441% (0.10 1.0 1.80 10.67) = 0.486% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1717 (2.54, 2.54, 41.71 ppm): 1 diagonal assignment: HB2 ASP- 115 - HB2 ASP- 115 (0.65) kept Peak 1722 (1.92, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1723 (1.73, 1.93, 41.56 ppm): 6 chemical-shift based assignments, quality = 0.381, support = 1.15, residual support = 3.02: HB ILE 48 - HB ILE 29 6.51 +/- 2.59 32.587% * 34.4247% (0.34 1.47 4.22) = 44.551% kept HB3 GLU- 50 - HB ILE 29 7.58 +/- 3.33 29.429% * 21.5000% (0.34 0.92 3.30) = 25.128% kept HB3 GLU- 50 - HB2 LEU 23 9.30 +/- 3.09 18.309% * 33.5432% (0.48 1.01 1.27) = 24.390% kept HB ILE 48 - HB2 LEU 23 10.05 +/- 3.59 14.392% * 10.3433% (0.48 0.31 0.02) = 5.912% kept HB VAL 94 - HB ILE 29 13.08 +/- 3.12 3.278% * 0.0782% (0.06 0.02 0.02) = 0.010% HB VAL 94 - HB2 LEU 23 16.49 +/- 3.40 2.005% * 0.1107% (0.08 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1724 (1.71, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1725 (7.54, 2.64, 41.23 ppm): 3 chemical-shift based assignments, quality = 0.164, support = 4.0, residual support = 35.8: O HN ASP- 82 - HB3 ASP- 82 2.56 +/- 0.45 97.061% * 99.8911% (0.16 10.0 4.00 35.77) = 99.998% kept HD22 ASN 119 - HB3 ASP- 82 16.28 +/- 6.14 1.560% * 0.0545% (0.09 1.0 0.02 0.02) = 0.001% HN VAL 65 - HB3 ASP- 82 23.97 +/- 6.70 1.379% * 0.0545% (0.09 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1726 (7.55, 2.17, 41.26 ppm): 3 chemical-shift based assignments, quality = 0.091, support = 3.71, residual support = 35.8: O HN ASP- 82 - HB2 ASP- 82 3.02 +/- 0.48 96.192% * 99.5656% (0.09 10.0 3.71 35.77) = 99.991% kept HD22 ASN 119 - HB2 ASP- 82 16.01 +/- 5.86 2.018% * 0.2172% (0.20 1.0 0.02 0.02) = 0.005% HN VAL 65 - HB2 ASP- 82 23.52 +/- 6.63 1.790% * 0.2172% (0.20 1.0 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1727 (4.22, 2.65, 41.19 ppm): 14 chemical-shift based assignments, quality = 0.0531, support = 3.31, residual support = 35.7: O T HA ASP- 82 - HB3 ASP- 82 2.72 +/- 0.26 81.493% * 95.3226% (0.05 10.0 10.00 3.31 35.77) = 99.909% kept HA LYS+ 110 - HB3 ASP- 82 16.45 +/- 5.52 10.277% * 0.2981% (0.17 1.0 1.00 0.02 0.02) = 0.039% T HA GLU- 109 - HB3 ASP- 82 16.60 +/- 5.63 1.549% * 1.7485% (0.10 1.0 10.00 0.02 0.02) = 0.035% HA GLU- 18 - HB3 ASP- 82 14.68 +/- 4.14 1.055% * 0.2851% (0.16 1.0 1.00 0.02 0.02) = 0.004% HA ASN 89 - HB3 ASP- 82 12.92 +/- 1.95 0.961% * 0.2871% (0.16 1.0 1.00 0.02 0.02) = 0.004% HA VAL 73 - HB3 ASP- 82 12.56 +/- 2.39 1.729% * 0.1122% (0.06 1.0 1.00 0.02 0.02) = 0.002% T HA LYS+ 44 - HB3 ASP- 82 20.95 +/- 3.80 0.237% * 0.5477% (0.03 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 54 - HB3 ASP- 82 25.08 +/- 6.46 0.402% * 0.2580% (0.14 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 ASP- 82 17.03 +/- 5.16 0.913% * 0.1053% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA ALA 42 - HB3 ASP- 82 23.21 +/- 3.80 0.174% * 0.3027% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA SER 49 - HB3 ASP- 82 23.39 +/- 4.39 0.178% * 0.2770% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HB3 ASP- 82 24.19 +/- 4.24 0.151% * 0.2921% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA PRO 59 - HB3 ASP- 82 24.60 +/- 6.43 0.261% * 0.1159% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 ASP- 82 16.39 +/- 3.47 0.621% * 0.0477% (0.03 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 1728 (4.21, 2.17, 41.22 ppm): 13 chemical-shift based assignments, quality = 0.211, support = 3.25, residual support = 35.8: O HA ASP- 82 - HB2 ASP- 82 2.87 +/- 0.22 71.959% * 98.9396% (0.21 10.0 1.00 3.25 35.77) = 99.960% kept HA LYS+ 110 - HB2 ASP- 82 16.02 +/- 5.75 15.417% * 0.0872% (0.19 1.0 1.00 0.02 0.02) = 0.019% T HA VAL 73 - HB2 ASP- 82 11.86 +/- 2.43 2.535% * 0.3315% (0.07 1.0 10.00 0.02 0.02) = 0.012% HA GLU- 109 - HB2 ASP- 82 16.14 +/- 5.70 1.482% * 0.1138% (0.24 1.0 1.00 0.02 0.02) = 0.002% HA ASN 89 - HB2 ASP- 82 12.09 +/- 2.03 1.537% * 0.1074% (0.23 1.0 1.00 0.02 0.02) = 0.002% HA MET 126 - HB2 ASP- 82 21.61 +/-10.24 3.252% * 0.0389% (0.08 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 18 - HB2 ASP- 82 13.89 +/- 3.91 1.629% * 0.0428% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 64 - HB2 ASP- 82 25.29 +/- 7.22 0.650% * 0.0692% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HB2 ASP- 82 23.71 +/- 4.28 0.199% * 0.0913% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 ASP- 82 24.81 +/- 6.54 0.554% * 0.0317% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 ASP- 82 22.71 +/- 3.70 0.210% * 0.0828% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HB2 ASP- 82 22.93 +/- 4.50 0.244% * 0.0389% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 ASP- 82 20.40 +/- 4.03 0.332% * 0.0250% (0.05 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 1730 (2.97, 1.92, 41.19 ppm): 6 chemical-shift based assignments, quality = 0.862, support = 3.56, residual support = 36.3: HB2 PHE 21 - HB ILE 29 3.54 +/- 1.17 53.167% * 75.6258% (0.88 3.81 39.40) = 92.063% kept HE3 LYS+ 113 - HB ILE 29 14.30 +/- 5.19 17.242% * 11.7568% (0.74 0.71 0.02) = 4.641% kept HA1 GLY 58 - HB ILE 29 9.71 +/- 2.71 13.130% * 8.0699% (0.48 0.75 1.04) = 2.426% kept HE2 LYS+ 117 - HB ILE 29 14.90 +/- 5.17 8.947% * 4.0646% (0.71 0.25 0.02) = 0.833% kept HE3 LYS+ 55 - HB ILE 29 12.01 +/- 3.72 7.079% * 0.2095% (0.46 0.02 0.02) = 0.034% HB3 ASN 76 - HB ILE 29 17.66 +/- 2.22 0.436% * 0.2735% (0.61 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1732 (2.65, 2.17, 41.24 ppm): 3 chemical-shift based assignments, quality = 0.23, support = 3.57, residual support = 35.8: O HB3 ASP- 82 - HB2 ASP- 82 1.75 +/- 0.00 99.464% * 99.8195% (0.23 10.0 3.57 35.77) = 100.000% kept HE2 LYS+ 120 - HB2 ASP- 82 17.94 +/- 6.50 0.427% * 0.0559% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ASP- 82 23.16 +/- 5.80 0.109% * 0.1247% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.17, 2.65, 41.23 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.57, residual support = 35.8: O T HB2 ASP- 82 - HB3 ASP- 82 1.75 +/- 0.00 92.855% * 99.3095% (0.25 10.0 10.00 3.57 35.77) = 99.996% kept HB3 LYS+ 78 - HB3 ASP- 82 6.90 +/- 2.00 3.482% * 0.0292% (0.07 1.0 1.00 0.02 2.92) = 0.001% HG2 GLN 102 - HB3 ASP- 82 13.01 +/- 3.77 0.576% * 0.1013% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HB3 ASP- 82 10.36 +/- 2.12 1.025% * 0.0428% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 82 11.99 +/- 1.80 0.473% * 0.0911% (0.23 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 ASP- 82 23.62 +/- 5.65 0.114% * 0.2966% (0.07 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 82 12.37 +/- 2.46 0.397% * 0.0841% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 82 22.21 +/-10.47 0.661% * 0.0292% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 ASP- 82 16.61 +/- 4.82 0.417% * 0.0162% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1734 (2.17, 2.17, 41.26 ppm): 1 diagonal assignment: HB2 ASP- 82 - HB2 ASP- 82 (0.27) kept Peak 1735 (1.92, 1.92, 41.31 ppm): 1 diagonal assignment: HB ILE 29 - HB ILE 29 (0.96) kept Peak 1736 (0.95, 1.92, 41.22 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 5.26, residual support = 74.6: O QG2 ILE 29 - HB ILE 29 2.11 +/- 0.02 50.619% * 52.0286% (0.89 10.0 5.08 74.58) = 65.466% kept O HG12 ILE 29 - HB ILE 29 2.58 +/- 0.27 29.105% * 47.7093% (0.81 10.0 5.60 74.58) = 34.517% kept QD1 LEU 17 - HB ILE 29 8.29 +/- 3.75 13.567% * 0.0289% (0.49 1.0 0.02 4.02) = 0.010% HG12 ILE 68 - HB ILE 29 8.10 +/- 2.41 2.628% * 0.0520% (0.89 1.0 0.02 0.02) = 0.003% QG2 VAL 62 - HB ILE 29 8.85 +/- 2.10 1.233% * 0.0493% (0.84 1.0 0.02 0.02) = 0.002% HG3 LYS+ 63 - HB ILE 29 13.85 +/- 3.33 1.085% * 0.0545% (0.93 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 29 10.03 +/- 2.21 0.669% * 0.0388% (0.66 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HB ILE 29 13.60 +/- 2.10 0.220% * 0.0311% (0.53 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB ILE 29 10.31 +/- 2.04 0.874% * 0.0074% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1738 (2.97, 2.66, 40.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1739 (1.85, 1.67, 40.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1740 (1.66, 2.65, 41.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1742 (9.26, 1.67, 40.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1746 (1.67, 1.67, 40.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1747 (1.40, 1.67, 40.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1748 (1.22, 1.66, 40.74 ppm): 1 chemical-shift based assignment, quality = 0.127, support = 5.2, residual support = 15.2: T HG LEU 74 - HB ILE 100 6.61 +/- 2.59 100.000% *100.0000% (0.13 10.00 5.20 15.22) = 100.000% kept Distance limit 5.50 A violated in 8 structures by 1.72 A, kept. Peak 1749 (0.86, 1.67, 40.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1750 (4.60, 3.10, 40.11 ppm): 3 chemical-shift based assignments, quality = 0.538, support = 2.31, residual support = 24.3: O HA ASP- 25 - HB3 ASP- 25 2.90 +/- 0.21 98.539% * 99.9195% (0.54 10.0 2.31 24.32) = 99.999% kept HA ASN 89 - HB3 ASP- 25 16.72 +/- 4.54 1.063% * 0.0586% (0.32 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HB3 ASP- 25 20.18 +/- 3.10 0.398% * 0.0219% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1751 (4.60, 2.62, 40.12 ppm): 2 chemical-shift based assignments, quality = 0.624, support = 2.31, residual support = 24.3: O HA ASP- 25 - HB2 ASP- 25 2.71 +/- 0.20 99.005% * 99.9357% (0.62 10.0 2.31 24.32) = 99.999% kept HA ASN 89 - HB2 ASP- 25 17.02 +/- 4.47 0.995% * 0.0643% (0.40 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1753 (2.63, 3.10, 40.14 ppm): 5 chemical-shift based assignments, quality = 0.42, support = 2.0, residual support = 24.3: O T HB2 ASP- 25 - HB3 ASP- 25 1.75 +/- 0.00 98.479% * 99.5899% (0.42 10.0 10.00 2.00 24.32) = 99.998% kept HA1 GLY 58 - HB3 ASP- 25 11.98 +/- 4.41 0.870% * 0.1448% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 82 - HB3 ASP- 25 20.05 +/- 5.70 0.335% * 0.1211% (0.51 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HB3 ASP- 25 13.38 +/- 1.77 0.285% * 0.1053% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 25 27.05 +/- 2.96 0.030% * 0.0390% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1754 (3.11, 3.11, 39.97 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.11) kept Peak 1755 (3.11, 2.62, 40.08 ppm): 7 chemical-shift based assignments, quality = 0.31, support = 2.0, residual support = 24.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 96.341% * 98.4826% (0.31 10.0 10.00 2.00 24.32) = 99.988% kept T HA1 GLY 58 - HB2 ASP- 25 12.46 +/- 4.72 0.902% * 0.8466% (0.27 1.0 10.00 0.02 0.02) = 0.008% HE3 LYS+ 117 - HB2 ASP- 25 14.33 +/- 6.53 1.428% * 0.1187% (0.37 1.0 1.00 0.02 0.02) = 0.002% HA VAL 47 - HB2 ASP- 25 13.48 +/- 4.41 0.625% * 0.1405% (0.44 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 108 - HB2 ASP- 25 24.33 +/- 6.85 0.415% * 0.1187% (0.37 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 81 - HB2 ASP- 25 22.42 +/- 5.57 0.217% * 0.1635% (0.51 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 22.15 +/- 3.83 0.072% * 0.1294% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1756 (2.99, 2.98, 39.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1757 (2.76, 2.98, 39.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1758 (0.95, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1759 (0.95, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1760 (2.99, 2.76, 39.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1762 (3.15, 3.15, 39.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1763 (3.15, 2.89, 39.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1764 (2.91, 3.15, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1765 (8.23, 4.37, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1766 (8.24, 1.74, 38.80 ppm): 9 chemical-shift based assignments, quality = 0.504, support = 6.05, residual support = 52.4: HN SER 49 - HB ILE 48 3.64 +/- 0.55 66.009% * 82.1570% (0.50 6.31 54.28) = 95.044% kept HN LEU 67 - HB ILE 48 7.74 +/- 2.07 17.272% * 16.0898% (0.67 0.92 16.13) = 4.870% kept HN GLY 58 - HB ILE 48 9.13 +/- 2.14 11.806% * 0.3164% (0.60 0.02 0.02) = 0.065% HN ASP- 115 - HB ILE 48 15.70 +/- 4.41 1.544% * 0.2895% (0.55 0.02 0.02) = 0.008% HN MET 118 - HB ILE 48 18.09 +/- 4.02 0.733% * 0.3398% (0.65 0.02 0.02) = 0.004% HN THR 106 - HB ILE 48 20.47 +/- 3.12 0.577% * 0.3164% (0.60 0.02 0.02) = 0.003% HN LYS+ 81 - HB ILE 48 23.06 +/- 3.89 0.354% * 0.3497% (0.67 0.02 0.02) = 0.002% HN VAL 94 - HB ILE 48 18.22 +/- 3.25 0.883% * 0.0750% (0.14 0.02 0.02) = 0.001% HN VAL 105 - HB ILE 48 17.71 +/- 2.96 0.823% * 0.0663% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (8.20, 2.80, 38.93 ppm): 21 chemical-shift based assignments, quality = 0.114, support = 1.77, residual support = 10.4: O HN ASN 119 - HB2 ASN 119 3.40 +/- 0.52 21.048% * 43.2426% (0.12 10.0 1.62 10.47) = 51.946% kept O HN ASN 119 - HB3 ASN 119 3.60 +/- 0.32 17.543% * 38.9352% (0.09 10.0 2.03 10.47) = 38.983% kept HN VAL 105 - HB3 ASN 89 5.48 +/- 1.08 7.841% * 7.8696% (0.35 1.0 1.04 24.04) = 3.522% kept HN LYS+ 120 - HB2 ASN 119 3.68 +/- 0.85 19.205% * 2.6924% (0.07 1.0 1.88 0.39) = 2.951% kept HN LYS+ 120 - HB3 ASN 119 3.53 +/- 0.80 20.270% * 1.9550% (0.05 1.0 1.87 0.39) = 2.262% kept HN VAL 94 - HB3 ASN 89 8.82 +/- 1.58 1.243% * 3.6764% (0.32 1.0 0.53 12.25) = 0.261% kept HN LYS+ 117 - HB3 ASN 89 10.90 +/- 2.36 1.119% * 0.3105% (0.71 1.0 0.02 0.52) = 0.020% HN ASN 119 - HB3 ASN 89 12.75 +/- 3.44 0.807% * 0.2600% (0.59 1.0 0.02 0.02) = 0.012% HN ALA 33 - HB3 ASN 89 14.09 +/- 3.77 0.588% * 0.2944% (0.67 1.0 0.02 0.02) = 0.010% HN LYS+ 117 - HB2 ASN 119 7.48 +/- 1.16 2.708% * 0.0637% (0.15 1.0 0.02 0.02) = 0.010% HN LYS+ 120 - HB3 ASN 89 12.82 +/- 3.55 0.801% * 0.1395% (0.32 1.0 0.02 0.02) = 0.006% HN LYS+ 117 - HB3 ASN 119 7.79 +/- 1.48 2.390% * 0.0465% (0.11 1.0 0.02 0.02) = 0.006% HN GLU- 45 - HB3 ASN 89 16.06 +/- 3.56 0.312% * 0.2260% (0.51 1.0 0.02 0.02) = 0.004% HN ALA 33 - HB2 ASN 119 20.14 +/- 6.79 0.533% * 0.0604% (0.14 1.0 0.02 0.02) = 0.002% HN VAL 105 - HB2 ASN 119 14.33 +/- 4.76 0.901% * 0.0311% (0.07 1.0 0.02 0.02) = 0.002% HN VAL 94 - HB2 ASN 119 18.23 +/- 5.35 0.863% * 0.0286% (0.07 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 ASN 119 14.48 +/- 4.73 0.731% * 0.0227% (0.05 1.0 0.02 0.02) = 0.001% HN ALA 33 - HB3 ASN 119 20.65 +/- 6.61 0.342% * 0.0441% (0.10 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 ASN 119 18.45 +/- 5.15 0.543% * 0.0209% (0.05 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB2 ASN 119 20.90 +/- 3.95 0.111% * 0.0464% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 119 21.64 +/- 3.74 0.100% * 0.0338% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1768 (7.64, 2.80, 38.93 ppm): 9 chemical-shift based assignments, quality = 0.175, support = 0.02, residual support = 0.02: HN TYR 83 - HB3 ASN 89 10.39 +/- 2.62 22.172% * 16.9725% (0.13 0.02 0.02) = 34.190% kept HD21 ASN 57 - HB3 ASN 89 18.36 +/- 6.48 9.007% * 41.7455% (0.33 0.02 0.02) = 34.162% kept HN ASP- 25 - HB3 ASN 89 15.73 +/- 4.60 8.125% * 13.2329% (0.10 0.02 0.02) = 9.769% kept HN TYR 83 - HB2 ASN 119 14.52 +/- 5.62 13.809% * 3.4818% (0.03 0.02 0.02) = 4.369% kept HD21 ASN 57 - HB3 ASN 119 21.63 +/- 6.51 6.222% * 7.7102% (0.06 0.02 0.02) = 4.358% kept HN TYR 83 - HB3 ASN 119 14.59 +/- 5.89 14.557% * 3.1347% (0.02 0.02 0.02) = 4.146% kept HD21 ASN 57 - HB2 ASN 119 20.98 +/- 6.33 5.301% * 8.5638% (0.07 0.02 0.02) = 4.125% kept HN ASP- 25 - HB2 ASN 119 15.77 +/- 5.27 10.612% * 2.7146% (0.02 0.02 0.02) = 2.617% kept HN ASP- 25 - HB3 ASN 119 16.36 +/- 5.39 10.195% * 2.4440% (0.02 0.02 0.02) = 2.264% kept Distance limit 5.50 A violated in 12 structures by 2.17 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 1769 (7.07, 2.33, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.71, residual support = 70.4: O T QD TYR 83 - HB2 TYR 83 2.52 +/- 0.16 91.600% * 99.9745% (0.30 10.0 10.00 3.71 70.38) = 99.998% kept QE PHE 21 - HB2 TYR 83 14.17 +/- 5.26 8.400% * 0.0255% (0.08 1.0 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.89, 2.79, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.16, support = 1.65, residual support = 10.5: O HD21 ASN 119 - HB2 ASN 119 2.85 +/- 0.76 50.778% * 64.8769% (0.19 10.0 1.47 10.47) = 72.824% kept O HD21 ASN 119 - HB3 ASN 119 3.29 +/- 0.46 35.757% * 34.2587% (0.07 10.0 2.13 10.47) = 27.079% kept HD21 ASN 119 - HB3 ASN 89 13.43 +/- 4.12 6.496% * 0.3354% (0.73 1.0 0.02 0.02) = 0.048% QD PHE 21 - HB3 ASN 89 9.87 +/- 3.68 5.372% * 0.3875% (0.85 1.0 0.02 0.02) = 0.046% QD PHE 21 - HB2 ASN 119 14.53 +/- 3.34 0.780% * 0.1018% (0.22 1.0 0.02 0.02) = 0.002% QD PHE 21 - HB3 ASN 119 15.07 +/- 3.34 0.817% * 0.0396% (0.09 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1771 (4.72, 2.80, 38.92 ppm): 15 chemical-shift based assignments, quality = 0.25, support = 4.28, residual support = 31.3: O HA ASN 89 - HB3 ASN 89 2.52 +/- 0.19 66.493% * 97.8219% (0.25 10.0 4.29 31.36) = 99.756% kept HA MET 118 - HB2 ASN 119 4.98 +/- 0.54 10.495% * 1.2718% (0.03 1.0 1.94 5.04) = 0.205% kept HA2 GLY 30 - HB3 ASN 89 11.82 +/- 3.77 6.477% * 0.2578% (0.66 1.0 0.02 0.02) = 0.026% HA PRO 31 - HB3 ASN 89 12.17 +/- 4.15 1.979% * 0.3079% (0.79 1.0 0.02 0.36) = 0.009% HA MET 118 - HB3 ASN 89 12.59 +/- 3.26 1.281% * 0.0611% (0.16 1.0 0.02 0.52) = 0.001% HA MET 118 - HB3 ASN 119 5.22 +/- 0.65 8.302% * 0.0063% (0.02 1.0 0.02 5.04) = 0.001% HA PRO 31 - HB2 ASN 119 18.51 +/- 6.12 0.597% * 0.0660% (0.17 1.0 0.02 0.02) = 0.001% HA VAL 40 - HB3 ASN 89 16.07 +/- 2.73 0.658% * 0.0476% (0.12 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB2 ASN 119 17.98 +/- 5.64 0.539% * 0.0553% (0.14 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 ASN 119 13.19 +/- 3.98 1.213% * 0.0210% (0.05 1.0 0.02 0.02) = 0.000% HA PRO 31 - HB3 ASN 119 19.10 +/- 5.88 0.421% * 0.0317% (0.08 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 ASN 119 18.65 +/- 5.44 0.382% * 0.0265% (0.07 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 ASN 119 13.52 +/- 3.79 0.855% * 0.0101% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 40 - HB2 ASN 119 21.90 +/- 4.54 0.163% * 0.0102% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 40 - HB3 ASN 119 22.57 +/- 4.53 0.145% * 0.0049% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1772 (3.35, 3.35, 39.08 ppm): 1 diagonal assignment: HB3 TYR 83 - HB3 TYR 83 (0.24) kept Peak 1773 (3.35, 2.33, 39.07 ppm): 2 chemical-shift based assignments, quality = 0.334, support = 3.0, residual support = 70.4: O T HB3 TYR 83 - HB2 TYR 83 1.75 +/- 0.00 99.370% * 99.9666% (0.33 10.0 10.00 3.00 70.38) = 100.000% kept HA ASN 89 - HB2 TYR 83 10.32 +/- 1.63 0.630% * 0.0334% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1779 (2.81, 2.75, 39.03 ppm): 2 diagonal assignments: HB3 ASN 89 - HB3 ASN 89 (0.10) kept HB2 ASN 119 - HB2 ASN 119 (0.04) kept Peak 1781 (2.79, 2.82, 39.01 ppm): 2 diagonal assignments: HB3 ASN 89 - HB3 ASN 89 (0.37) kept HB2 ASN 119 - HB2 ASN 119 (0.09) kept Peak 1786 (2.33, 3.35, 39.10 ppm): 6 chemical-shift based assignments, quality = 0.36, support = 3.0, residual support = 70.4: O T HB2 TYR 83 - HB3 TYR 83 1.75 +/- 0.00 97.290% * 99.7718% (0.36 10.0 10.00 3.00 70.38) = 99.999% kept HB2 CYS 121 - HB3 TYR 83 15.16 +/- 6.77 1.831% * 0.0382% (0.14 1.0 1.00 0.02 0.37) = 0.001% HB3 PRO 86 - HB3 TYR 83 11.04 +/- 1.25 0.460% * 0.0495% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 TYR 83 21.79 +/- 6.91 0.182% * 0.0617% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 TYR 83 22.41 +/- 6.98 0.139% * 0.0585% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 TYR 83 23.98 +/- 6.00 0.099% * 0.0201% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.33, 2.33, 39.10 ppm): 1 diagonal assignment: HB2 TYR 83 - HB2 TYR 83 (0.47) kept Peak 1788 (1.91, 1.90, 38.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1790 (0.39, 1.74, 38.81 ppm): 3 chemical-shift based assignments, quality = 0.631, support = 5.62, residual support = 152.9: O T QD1 ILE 48 - HB ILE 48 2.64 +/- 0.49 35.256% * 42.5895% (0.70 10.0 10.00 6.06 152.94) = 45.189% kept O HG12 ILE 48 - HB ILE 48 2.64 +/- 0.23 31.032% * 42.5895% (0.70 10.0 1.00 5.01 152.94) = 39.774% kept O HG13 ILE 48 - HB ILE 48 2.63 +/- 0.30 33.712% * 14.8211% (0.24 10.0 1.00 5.91 152.94) = 15.037% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.31, 1.74, 38.80 ppm): 7 chemical-shift based assignments, quality = 0.538, support = 5.9, residual support = 146.7: O HN ILE 48 - HB ILE 48 2.88 +/- 0.60 72.899% * 78.1119% (0.53 10.0 5.96 152.94) = 95.014% kept HN VAL 47 - HB ILE 48 5.12 +/- 0.76 13.799% * 21.6157% (0.62 1.0 4.75 28.02) = 4.977% kept HZ2 TRP 51 - HB ILE 48 10.42 +/- 2.88 5.618% * 0.0316% (0.22 1.0 0.02 2.17) = 0.003% QD PHE 34 - HB ILE 48 11.33 +/- 1.94 1.799% * 0.0826% (0.56 1.0 0.02 0.02) = 0.002% QE PHE 34 - HB ILE 48 10.03 +/- 2.11 2.811% * 0.0316% (0.22 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HB ILE 48 10.70 +/- 2.62 2.548% * 0.0316% (0.22 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HB ILE 48 20.31 +/- 4.22 0.525% * 0.0950% (0.65 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1792 (2.99, 2.98, 38.76 ppm): 1 diagonal assignment: HB3 ASN 76 - HB3 ASN 76 (0.87) kept Peak 1795 (1.80, 1.80, 38.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1798 (1.47, 1.80, 38.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1799 (0.82, 1.80, 38.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1800 (0.73, 1.74, 38.76 ppm): 8 chemical-shift based assignments, quality = 0.436, support = 6.85, residual support = 152.9: O QG2 ILE 48 - HB ILE 48 2.11 +/- 0.02 87.598% * 99.4433% (0.44 10.0 6.85 152.94) = 99.989% kept QD1 ILE 68 - HB ILE 48 8.24 +/- 1.89 2.512% * 0.1369% (0.60 1.0 0.02 0.02) = 0.004% HG3 LYS+ 66 - HB ILE 48 9.36 +/- 2.25 2.143% * 0.0937% (0.41 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HB ILE 48 10.74 +/- 2.11 1.031% * 0.1444% (0.63 1.0 0.02 0.02) = 0.002% HG LEU 67 - HB ILE 48 7.02 +/- 1.85 3.874% * 0.0361% (0.16 1.0 0.02 16.13) = 0.002% HG2 PRO 59 - HB ILE 48 9.23 +/- 1.78 1.639% * 0.0403% (0.18 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB ILE 48 12.68 +/- 3.09 0.618% * 0.0820% (0.36 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 48 13.13 +/- 2.99 0.584% * 0.0234% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1801 (7.42, 2.06, 37.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1802 (4.27, 2.28, 37.56 ppm): 16 chemical-shift based assignments, quality = 0.256, support = 1.59, residual support = 15.5: HA VAL 65 - HG3 GLU- 64 4.63 +/- 1.02 41.120% * 57.5827% (0.29 1.66 19.60) = 77.526% kept HA GLU- 56 - HG3 GLU- 64 11.18 +/- 4.77 20.171% * 27.6580% (0.16 1.41 1.43) = 18.266% kept HA PRO 59 - HG3 GLU- 64 8.61 +/- 2.63 13.502% * 8.3418% (0.06 1.21 1.17) = 3.688% kept HD3 PRO 59 - HG3 GLU- 64 8.76 +/- 2.61 11.279% * 0.6928% (0.29 0.02 1.17) = 0.256% kept HA PRO 52 - HG3 GLU- 64 13.89 +/- 5.08 6.744% * 0.6928% (0.29 0.02 0.02) = 0.153% kept HA GLU- 75 - HG3 GLU- 64 19.72 +/- 4.83 1.943% * 0.5560% (0.23 0.02 0.02) = 0.035% HA ARG+ 84 - HG3 GLU- 64 23.29 +/- 4.92 0.537% * 0.6882% (0.29 0.02 0.02) = 0.012% HA VAL 73 - HG3 GLU- 64 18.88 +/- 3.26 0.809% * 0.4442% (0.18 0.02 0.02) = 0.012% HA ASN 89 - HG3 GLU- 64 19.88 +/- 3.16 0.538% * 0.6155% (0.26 0.02 0.02) = 0.011% HA SER 85 - HG3 GLU- 64 21.91 +/- 3.64 0.439% * 0.6928% (0.29 0.02 0.02) = 0.010% HA ALA 91 - HG3 GLU- 64 22.25 +/- 4.58 0.412% * 0.6882% (0.29 0.02 0.02) = 0.009% HA THR 106 - HG3 GLU- 64 23.88 +/- 4.35 0.428% * 0.4492% (0.19 0.02 0.02) = 0.006% HA LEU 90 - HG3 GLU- 64 21.12 +/- 4.99 0.564% * 0.3380% (0.14 0.02 0.02) = 0.006% HA2 GLY 114 - HG3 GLU- 64 19.98 +/- 3.50 0.520% * 0.3113% (0.13 0.02 0.02) = 0.005% HA LYS+ 108 - HG3 GLU- 64 26.10 +/- 6.72 0.425% * 0.1546% (0.06 0.02 0.02) = 0.002% HA PRO 104 - HG3 GLU- 64 20.85 +/- 3.52 0.567% * 0.0940% (0.04 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.27, 2.06, 37.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1804 (2.29, 2.05, 37.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1805 (2.05, 2.28, 37.45 ppm): 13 chemical-shift based assignments, quality = 0.15, support = 1.53, residual support = 8.48: HB VAL 62 - HG3 GLU- 64 7.17 +/- 1.79 30.061% * 92.6543% (0.15 1.56 8.60) = 98.512% kept HB2 GLU- 45 - HG3 GLU- 64 12.26 +/- 3.00 9.817% * 1.2474% (0.16 0.02 0.02) = 0.433% kept HB3 GLU- 45 - HG3 GLU- 64 11.83 +/- 2.84 10.747% * 0.5643% (0.07 0.02 0.02) = 0.214% kept HB3 GLU- 75 - HG3 GLU- 64 19.03 +/- 5.08 6.091% * 0.8883% (0.11 0.02 0.02) = 0.191% kept HG3 ARG+ 53 - HG3 GLU- 64 15.58 +/- 4.63 10.128% * 0.5174% (0.07 0.02 0.02) = 0.185% kept HB2 LYS+ 44 - HG3 GLU- 64 12.25 +/- 3.23 11.930% * 0.3138% (0.04 0.02 0.02) = 0.132% kept HB3 PRO 31 - HG3 GLU- 64 13.74 +/- 3.73 7.891% * 0.3138% (0.04 0.02 0.02) = 0.088% HG3 PRO 86 - HG3 GLU- 64 20.96 +/- 2.97 1.796% * 1.1906% (0.15 0.02 0.02) = 0.076% HB3 GLU- 107 - HG3 GLU- 64 25.15 +/- 5.78 2.404% * 0.7634% (0.10 0.02 0.02) = 0.065% HB3 LYS+ 110 - HG3 GLU- 64 24.52 +/- 5.66 1.500% * 0.9618% (0.12 0.02 0.02) = 0.051% HB2 PRO 112 - HG3 GLU- 64 21.51 +/- 4.21 3.303% * 0.2204% (0.03 0.02 0.02) = 0.026% HB3 PRO 112 - HG3 GLU- 64 21.37 +/- 4.43 3.438% * 0.1703% (0.02 0.02 0.02) = 0.021% HB3 LYS+ 120 - HG3 GLU- 64 25.90 +/- 4.26 0.894% * 0.1942% (0.02 0.02 0.02) = 0.006% Distance limit 5.13 A violated in 11 structures by 1.45 A, kept. Peak 1806 (2.05, 2.06, 37.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1807 (0.36, 4.33, 37.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1808 (7.64, 2.89, 37.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1809 (4.40, 2.90, 37.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1810 (2.90, 2.90, 37.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1812 (8.50, 2.22, 37.05 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 5.76, residual support = 50.0: HN GLU- 18 - HG3 GLU- 18 3.95 +/- 0.60 55.921% * 98.1144% (0.34 5.77 50.07) = 99.836% kept HN GLU- 18 - HG3 GLU- 75 11.74 +/- 3.61 5.356% * 1.2856% (0.06 0.42 0.02) = 0.125% kept HN GLY 92 - HG3 GLU- 18 9.23 +/- 2.23 11.754% * 0.0946% (0.09 0.02 0.02) = 0.020% HN GLU- 18 - HG3 GLU- 107 15.31 +/- 3.68 1.493% * 0.1387% (0.14 0.02 0.02) = 0.004% HN GLY 92 - HG3 GLU- 75 12.66 +/- 3.44 10.914% * 0.0169% (0.02 0.02 0.02) = 0.003% HN GLU- 18 - HG3 GLU- 109 16.52 +/- 3.15 1.770% * 0.0934% (0.09 0.02 0.02) = 0.003% HN GLY 92 - HG3 GLU- 107 12.44 +/- 2.29 3.312% * 0.0386% (0.04 0.02 0.02) = 0.002% HN GLU- 18 - HG3 GLU- 54 17.84 +/- 5.43 1.613% * 0.0736% (0.07 0.02 0.02) = 0.002% HN GLU- 18 - HG2 GLU- 56 18.12 +/- 4.91 1.041% * 0.0765% (0.08 0.02 0.02) = 0.001% HN GLY 92 - HG2 GLU- 56 22.45 +/- 7.13 3.106% * 0.0213% (0.02 0.02 0.02) = 0.001% HN GLY 92 - HG3 GLU- 109 14.46 +/- 3.41 2.313% * 0.0260% (0.03 0.02 0.02) = 0.001% HN GLY 92 - HG3 GLU- 54 22.26 +/- 7.01 1.405% * 0.0205% (0.02 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1814 (8.22, 2.46, 36.88 ppm): 20 chemical-shift based assignments, quality = 0.407, support = 5.3, residual support = 34.6: HN GLU- 45 - HG3 GLU- 45 3.11 +/- 0.91 33.435% * 41.4043% (0.46 5.95 39.28) = 57.878% kept HN GLU- 45 - HG2 GLU- 45 3.19 +/- 0.84 30.167% * 22.3328% (0.26 5.70 39.28) = 28.167% kept HN SER 49 - HG3 GLU- 45 6.35 +/- 1.85 12.214% * 18.4569% (0.58 2.10 6.37) = 9.425% kept HN SER 49 - HG2 GLU- 45 6.47 +/- 1.94 12.098% * 6.9691% (0.33 1.41 6.37) = 3.525% kept HN LEU 67 - HG3 GLU- 45 9.12 +/- 2.84 4.364% * 2.6417% (0.40 0.43 1.00) = 0.482% kept HN GLY 58 - HG3 GLU- 45 12.46 +/- 3.40 1.467% * 5.5211% (0.48 0.75 0.32) = 0.339% kept HN LEU 67 - HG2 GLU- 45 9.19 +/- 3.04 2.757% * 1.4865% (0.23 0.43 1.00) = 0.171% kept HN GLY 58 - HG2 GLU- 45 12.33 +/- 3.52 1.366% * 0.0828% (0.27 0.02 0.32) = 0.005% HN VAL 105 - HG3 GLU- 45 18.31 +/- 3.66 0.243% * 0.1818% (0.60 0.02 0.02) = 0.002% HN VAL 94 - HG3 GLU- 45 17.99 +/- 3.17 0.203% * 0.1872% (0.61 0.02 0.02) = 0.002% HN MET 118 - HG3 GLU- 45 19.66 +/- 4.47 0.193% * 0.1312% (0.43 0.02 0.02) = 0.001% HN VAL 94 - HG2 GLU- 45 18.36 +/- 3.32 0.195% * 0.1053% (0.35 0.02 0.02) = 0.001% HN VAL 105 - HG2 GLU- 45 18.69 +/- 3.68 0.196% * 0.1023% (0.34 0.02 0.02) = 0.001% HN MET 118 - HG2 GLU- 45 19.97 +/- 4.68 0.191% * 0.0738% (0.24 0.02 0.02) = 0.001% HN LYS+ 117 - HG3 GLU- 45 18.72 +/- 4.28 0.246% * 0.0564% (0.19 0.02 0.02) = 0.001% HN LYS+ 81 - HG3 GLU- 45 23.46 +/- 4.55 0.103% * 0.1230% (0.40 0.02 0.02) = 0.001% HN LYS+ 117 - HG2 GLU- 45 19.07 +/- 4.32 0.227% * 0.0317% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 GLU- 45 23.92 +/- 4.26 0.092% * 0.0692% (0.23 0.02 0.02) = 0.000% HN THR 106 - HG3 GLU- 45 20.96 +/- 4.05 0.128% * 0.0274% (0.09 0.02 0.02) = 0.000% HN THR 106 - HG2 GLU- 45 21.29 +/- 4.18 0.114% * 0.0154% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1815 (8.23, 2.13, 36.88 ppm): 11 chemical-shift based assignments, quality = 0.407, support = 2.25, residual support = 9.48: HN GLY 58 - HG3 GLU- 56 3.98 +/- 0.69 66.490% * 62.3636% (0.40 2.43 10.66) = 88.957% kept HN SER 49 - HG3 GLU- 56 10.39 +/- 3.30 19.160% * 24.7888% (0.44 0.88 0.02) = 10.189% kept HN GLU- 45 - HG3 GLU- 56 13.80 +/- 3.37 3.515% * 10.2514% (0.22 0.73 0.02) = 0.773% kept HN LEU 67 - HG3 GLU- 56 13.83 +/- 3.26 2.946% * 0.4591% (0.36 0.02 0.02) = 0.029% HN VAL 105 - HG3 GLU- 56 21.12 +/- 6.23 1.686% * 0.4163% (0.33 0.02 0.02) = 0.015% HN MET 118 - HG3 GLU- 56 19.05 +/- 5.26 1.465% * 0.4789% (0.38 0.02 0.02) = 0.015% HN VAL 94 - HG3 GLU- 56 22.98 +/- 5.62 1.011% * 0.4381% (0.34 0.02 0.02) = 0.009% HN LYS+ 81 - HG3 GLU- 56 26.67 +/- 5.65 0.460% * 0.4591% (0.36 0.02 0.02) = 0.005% HN ASP- 115 - HG3 GLU- 56 17.05 +/- 4.06 1.308% * 0.1135% (0.09 0.02 0.02) = 0.003% HN THR 106 - HG3 GLU- 56 23.35 +/- 6.05 0.811% * 0.1430% (0.11 0.02 0.02) = 0.002% HN LYS+ 117 - HG3 GLU- 56 18.49 +/- 4.64 1.149% * 0.0885% (0.07 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1816 (5.43, 4.31, 36.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1817 (4.80, 2.21, 36.97 ppm): 36 chemical-shift based assignments, quality = 0.356, support = 2.75, residual support = 12.1: O HA GLU- 107 - HG3 GLU- 107 3.34 +/- 0.37 30.709% * 73.5760% (0.36 10.0 2.70 12.35) = 92.626% kept HA ASN 89 - HG3 GLU- 18 7.24 +/- 3.26 9.838% * 9.7122% (0.20 1.0 4.73 16.25) = 3.917% kept HA MET 97 - HG3 GLU- 18 10.38 +/- 4.09 7.702% * 6.5754% (0.32 1.0 2.03 0.72) = 2.076% kept HA LYS+ 113 - HG3 GLU- 18 12.56 +/- 4.64 3.583% * 7.4878% (0.55 1.0 1.34 1.11) = 1.100% kept HA ASN 89 - HG3 GLU- 107 11.69 +/- 2.75 3.285% * 1.0624% (0.11 1.0 0.93 0.18) = 0.143% kept HA ASN 89 - HG3 GLU- 75 11.34 +/- 2.76 3.333% * 0.4874% (0.04 1.0 1.14 0.12) = 0.067% HA LYS+ 113 - HG3 GLU- 109 11.40 +/- 3.43 7.337% * 0.0498% (0.24 1.0 0.02 0.02) = 0.015% HA GLU- 107 - HG3 GLU- 109 7.83 +/- 1.12 3.159% * 0.0588% (0.29 1.0 0.02 0.14) = 0.008% HA PRO 116 - HG3 GLU- 18 12.66 +/- 4.64 2.584% * 0.0709% (0.35 1.0 0.02 0.02) = 0.008% HA ASN 89 - HG3 GLU- 109 13.00 +/- 3.72 2.109% * 0.0813% (0.09 1.0 0.09 0.18) = 0.007% HA LYS+ 113 - HG3 GLU- 54 16.83 +/- 7.03 2.505% * 0.0491% (0.24 1.0 0.02 0.02) = 0.005% HA ASP- 115 - HG3 GLU- 18 13.11 +/- 4.08 1.644% * 0.0479% (0.24 1.0 0.02 0.02) = 0.003% HA PRO 116 - HG3 GLU- 107 15.65 +/- 5.16 1.900% * 0.0396% (0.19 1.0 0.02 0.02) = 0.003% HA ASN 89 - HG2 GLU- 56 19.40 +/- 6.58 2.184% * 0.0339% (0.04 1.0 0.08 0.02) = 0.003% HA GLU- 107 - HG3 GLU- 18 14.90 +/- 2.97 0.539% * 0.1317% (0.65 1.0 0.02 0.02) = 0.003% HA PRO 116 - HG3 GLU- 109 14.30 +/- 4.88 2.127% * 0.0316% (0.16 1.0 0.02 0.02) = 0.003% HA GLU- 107 - HG3 GLU- 75 15.97 +/- 4.84 1.621% * 0.0275% (0.14 1.0 0.02 0.02) = 0.002% HA LYS+ 113 - HG3 GLU- 107 14.44 +/- 3.26 0.637% * 0.0623% (0.31 1.0 0.02 0.02) = 0.002% HA PRO 116 - HG3 GLU- 75 15.01 +/- 5.35 2.427% * 0.0148% (0.07 1.0 0.02 0.02) = 0.001% HA MET 97 - HG3 GLU- 75 10.49 +/- 3.35 2.187% * 0.0135% (0.07 1.0 0.02 0.28) = 0.001% HA GLU- 107 - HG3 GLU- 54 23.18 +/- 7.16 0.429% * 0.0580% (0.29 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HG3 GLU- 54 16.01 +/- 5.76 1.119% * 0.0211% (0.10 1.0 0.02 0.02) = 0.001% HA MET 97 - HG3 GLU- 107 20.30 +/- 4.45 0.598% * 0.0361% (0.18 1.0 0.02 0.02) = 0.001% HA LYS+ 113 - HG2 GLU- 56 18.51 +/- 5.89 0.992% * 0.0217% (0.11 1.0 0.02 0.02) = 0.001% HA PRO 116 - HG3 GLU- 54 17.09 +/- 5.01 0.480% * 0.0312% (0.15 1.0 0.02 0.02) = 0.001% HA ASN 89 - HG3 GLU- 54 18.62 +/- 6.51 0.771% * 0.0181% (0.09 1.0 0.02 0.02) = 0.001% HA MET 97 - HG3 GLU- 109 21.61 +/- 4.60 0.482% * 0.0289% (0.14 1.0 0.02 0.02) = 0.001% HA LYS+ 113 - HG3 GLU- 75 15.53 +/- 3.38 0.595% * 0.0233% (0.11 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HG3 GLU- 107 17.51 +/- 4.75 0.513% * 0.0268% (0.13 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HG3 GLU- 109 15.77 +/- 4.24 0.618% * 0.0214% (0.11 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HG3 GLU- 75 15.88 +/- 4.46 0.700% * 0.0100% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 56 24.67 +/- 6.73 0.244% * 0.0257% (0.13 1.0 0.02 0.02) = 0.000% HA PRO 116 - HG2 GLU- 56 18.56 +/- 4.86 0.381% * 0.0138% (0.07 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HG2 GLU- 56 17.60 +/- 4.96 0.393% * 0.0093% (0.05 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 54 22.53 +/- 3.42 0.129% * 0.0285% (0.14 1.0 0.02 0.02) = 0.000% HA MET 97 - HG2 GLU- 56 21.75 +/- 3.66 0.146% * 0.0126% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1818 (4.81, 1.89, 37.06 ppm): 6 chemical-shift based assignments, quality = 0.215, support = 3.78, residual support = 11.2: HA ASN 89 - HG2 GLU- 18 7.21 +/- 3.37 36.166% * 56.1917% (0.15 5.17 16.25) = 67.523% kept HA MET 97 - HG2 GLU- 18 9.87 +/- 4.34 29.007% * 21.7465% (0.37 0.83 0.72) = 20.959% kept HA LYS+ 113 - HG2 GLU- 18 12.54 +/- 4.68 16.361% * 20.8286% (0.29 1.00 1.11) = 11.322% kept HA GLU- 107 - HG2 GLU- 18 15.10 +/- 2.89 3.547% * 0.8580% (0.60 0.02 0.02) = 0.101% kept HA PRO 116 - HG2 GLU- 18 12.66 +/- 4.41 7.974% * 0.2318% (0.16 0.02 0.02) = 0.061% HA ASP- 115 - HG2 GLU- 18 12.96 +/- 3.89 6.946% * 0.1434% (0.10 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 3 structures by 0.60 A, kept. Peak 1819 (3.87, 2.13, 36.90 ppm): 11 chemical-shift based assignments, quality = 0.355, support = 0.0391, residual support = 0.0934: HA ASN 89 - HG3 GLU- 56 19.08 +/- 6.26 6.489% * 36.9948% (0.42 0.08 0.02) = 29.655% kept HA ILE 48 - HG3 GLU- 56 9.73 +/- 3.29 29.673% * 4.0924% (0.20 0.02 0.51) = 15.000% kept HB3 SER 88 - HG3 GLU- 56 18.20 +/- 6.35 10.583% * 8.8702% (0.42 0.02 0.02) = 11.595% kept HA VAL 87 - HG3 GLU- 56 18.85 +/- 6.67 9.176% * 9.4187% (0.45 0.02 0.02) = 10.676% kept HA LYS+ 44 - HG3 GLU- 56 13.92 +/- 3.42 12.301% * 6.3033% (0.30 0.02 0.02) = 9.578% kept HA VAL 125 - HG3 GLU- 56 27.09 +/- 9.66 8.267% * 6.9775% (0.33 0.02 0.02) = 7.125% kept HD2 PRO 116 - HG3 GLU- 56 17.67 +/- 4.58 6.401% * 6.2161% (0.30 0.02 0.02) = 4.915% kept HB2 SER 85 - HG3 GLU- 56 20.47 +/- 6.11 4.296% * 9.0897% (0.44 0.02 0.02) = 4.824% kept HD3 PRO 86 - HG3 GLU- 56 19.51 +/- 5.77 4.788% * 5.0555% (0.24 0.02 0.02) = 2.990% kept HD2 PRO 86 - HG3 GLU- 56 19.91 +/- 5.40 4.388% * 5.4402% (0.26 0.02 0.02) = 2.949% kept HB3 SER 77 - HG3 GLU- 56 25.39 +/- 5.45 3.638% * 1.5416% (0.07 0.02 0.02) = 0.693% kept Distance limit 5.50 A violated in 15 structures by 3.39 A, eliminated. Peak unassigned. Peak 1820 (2.46, 2.13, 36.97 ppm): 4 chemical-shift based assignments, quality = 0.25, support = 3.91, residual support = 9.32: HA1 GLY 58 - HG3 GLU- 56 5.85 +/- 0.81 64.327% * 60.7505% (0.26 1.00 4.42 10.66) = 87.479% kept T HG3 GLU- 45 - HG3 GLU- 56 13.70 +/- 4.07 14.168% * 26.5753% (0.18 10.00 0.28 0.02) = 8.428% kept T HG2 GLU- 45 - HG3 GLU- 56 13.55 +/- 4.28 14.513% * 12.5235% (0.07 10.00 0.33 0.02) = 4.069% kept HB VAL 40 - HG3 GLU- 56 19.11 +/- 4.70 6.992% * 0.1507% (0.15 1.00 0.02 0.02) = 0.024% Distance limit 4.82 A violated in 5 structures by 0.97 A, kept. Peak 1821 (2.22, 1.89, 37.10 ppm): 13 chemical-shift based assignments, quality = 0.503, support = 2.84, residual support = 50.1: O HG3 GLU- 18 - HG2 GLU- 18 1.75 +/- 0.00 90.693% * 99.1258% (0.50 10.0 2.84 50.07) = 99.994% kept HG2 MET 126 - HG2 GLU- 18 21.96 +/- 8.46 3.039% * 0.0431% (0.22 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HG2 GLU- 18 21.85 +/- 8.25 0.957% * 0.1039% (0.53 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HG2 GLU- 18 15.88 +/- 5.56 1.588% * 0.0370% (0.19 1.0 0.02 0.02) = 0.001% HG3 GLU- 75 - HG2 GLU- 18 11.66 +/- 3.68 1.021% * 0.0510% (0.26 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HG2 GLU- 18 18.96 +/- 5.80 0.557% * 0.0801% (0.41 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HG2 GLU- 18 13.89 +/- 4.66 0.662% * 0.0636% (0.32 1.0 0.02 1.11) = 0.000% HB2 GLU- 50 - HG2 GLU- 18 14.83 +/- 4.33 0.384% * 0.1027% (0.52 1.0 0.02 0.18) = 0.000% HG3 MET 118 - HG2 GLU- 18 15.09 +/- 4.72 0.414% * 0.0875% (0.44 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 GLU- 18 15.83 +/- 3.42 0.227% * 0.1011% (0.51 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 GLU- 18 17.04 +/- 2.54 0.129% * 0.1048% (0.53 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 GLU- 18 19.64 +/- 4.10 0.111% * 0.0761% (0.39 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HG2 GLU- 18 19.29 +/- 5.42 0.216% * 0.0233% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1823 (1.89, 1.89, 37.09 ppm): 1 diagonal assignment: HG2 GLU- 18 - HG2 GLU- 18 (0.55) kept Peak 1824 (0.96, 2.13, 36.88 ppm): 8 chemical-shift based assignments, quality = 0.323, support = 0.464, residual support = 0.368: QG2 VAL 62 - HG3 GLU- 56 9.40 +/- 3.02 22.269% * 41.7842% (0.31 0.66 0.71) = 50.323% kept QG2 ILE 29 - HG3 GLU- 56 9.88 +/- 2.84 19.737% * 19.6743% (0.34 0.28 0.02) = 21.002% kept HG3 LYS+ 63 - HG3 GLU- 56 11.12 +/- 4.07 17.892% * 15.0518% (0.39 0.19 0.02) = 14.565% kept HG12 ILE 29 - HG3 GLU- 56 12.20 +/- 3.28 12.209% * 19.5778% (0.29 0.33 0.02) = 12.927% kept QD1 LEU 17 - HG3 GLU- 56 14.32 +/- 5.89 15.263% * 0.5653% (0.14 0.02 0.02) = 0.467% kept HG LEU 74 - HG3 GLU- 56 18.62 +/- 4.38 3.762% * 1.3220% (0.32 0.02 0.02) = 0.269% kept HG12 ILE 68 - HG3 GLU- 56 16.84 +/- 3.67 3.527% * 1.3998% (0.34 0.02 0.02) = 0.267% kept QG1 VAL 105 - HG3 GLU- 56 18.92 +/- 5.53 5.341% * 0.6248% (0.15 0.02 0.02) = 0.180% kept Distance limit 5.50 A violated in 8 structures by 1.38 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 1825 (9.09, 2.27, 36.54 ppm): 2 chemical-shift based assignments, quality = 0.0668, support = 0.325, residual support = 0.322: HN GLU- 54 - HG2 GLU- 56 7.32 +/- 1.57 70.001% * 92.8198% (0.07 0.34 0.33) = 96.791% kept HN LYS+ 66 - HG2 GLU- 56 13.27 +/- 3.90 29.999% * 7.1802% (0.09 0.02 0.02) = 3.209% kept Distance limit 5.50 A violated in 10 structures by 1.63 A, kept. Not enough quality. Peak unassigned. Peak 1826 (8.96, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.368, support = 3.29, residual support = 10.4: HN PHE 21 - HB3 LYS+ 20 3.60 +/- 0.74 32.980% * 15.5297% (0.30 3.68 13.66) = 38.695% kept HN PHE 21 - HB2 LYS+ 20 4.06 +/- 0.47 23.794% * 14.7972% (0.24 4.37 13.66) = 26.600% kept HN MET 97 - HB2 LYS+ 20 8.44 +/- 3.11 10.914% * 16.9462% (0.54 2.26 6.02) = 13.973% kept HN MET 97 - HB3 LYS+ 20 8.77 +/- 3.07 4.835% * 24.5963% (0.67 2.64 6.02) = 8.985% kept HN ARG+ 22 - HB3 LYS+ 20 6.29 +/- 1.04 7.749% * 10.0430% (0.44 1.65 0.60) = 5.879% kept HN ARG+ 22 - HB2 LYS+ 20 6.71 +/- 0.95 5.857% * 6.8352% (0.35 1.40 0.60) = 3.024% kept HN LEU 17 - HB2 LYS+ 20 8.52 +/- 2.20 5.316% * 2.2879% (0.49 0.34 0.02) = 0.919% kept HN LEU 17 - HB3 LYS+ 20 9.08 +/- 2.14 4.122% * 2.9440% (0.61 0.35 0.02) = 0.917% kept HN THR 96 - HB2 LYS+ 20 10.39 +/- 2.83 2.190% * 3.1737% (0.31 0.74 0.02) = 0.525% kept HN THR 96 - HB3 LYS+ 20 10.75 +/- 2.89 2.245% * 2.8468% (0.38 0.53 0.02) = 0.483% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (8.36, 2.23, 36.64 ppm): 30 chemical-shift based assignments, quality = 0.715, support = 3.47, residual support = 13.8: HN GLU- 109 - HG3 GLU- 109 3.49 +/- 0.74 23.086% * 31.0323% (0.74 4.04 25.44) = 40.994% kept HN LYS+ 108 - HG3 GLU- 107 3.85 +/- 1.06 22.389% * 28.8026% (0.78 3.55 6.78) = 36.900% kept HN ALA 103 - HG3 GLU- 18 7.49 +/- 4.20 17.476% * 10.0843% (0.34 2.84 2.98) = 10.085% kept HN LYS+ 108 - HG3 GLU- 109 6.01 +/- 1.12 7.796% * 18.1442% (0.75 2.31 6.63) = 8.094% kept HN GLU- 109 - HG3 GLU- 107 6.65 +/- 1.49 7.548% * 7.4752% (0.76 0.94 0.14) = 3.229% kept HN ALA 103 - HG3 GLU- 75 10.39 +/- 2.79 5.447% * 1.9412% (0.74 0.25 0.02) = 0.605% kept HN ALA 103 - HG3 GLU- 109 12.36 +/- 2.82 1.302% * 0.1242% (0.60 0.02 0.02) = 0.009% HN ALA 103 - HG3 GLU- 107 11.74 +/- 2.28 1.232% * 0.1284% (0.62 0.02 0.02) = 0.009% HN LYS+ 108 - HG3 GLU- 75 16.76 +/- 4.19 0.694% * 0.1939% (0.93 0.02 0.02) = 0.008% HN GLY 71 - HG3 GLU- 18 10.82 +/- 3.05 1.752% * 0.0675% (0.32 0.02 0.02) = 0.007% HN GLU- 109 - HG2 GLU- 56 24.41 +/- 7.82 0.705% * 0.1483% (0.71 0.02 0.02) = 0.006% HN GLU- 50 - HG2 GLU- 56 10.61 +/- 2.38 1.412% * 0.0703% (0.34 0.02 0.02) = 0.006% HN GLU- 109 - HG3 GLU- 54 22.61 +/- 8.34 1.075% * 0.0907% (0.44 0.02 0.02) = 0.006% HN GLY 71 - HG3 GLU- 107 17.24 +/- 5.28 0.778% * 0.1220% (0.59 0.02 0.02) = 0.005% HN GLU- 109 - HG3 GLU- 75 17.82 +/- 3.86 0.402% * 0.1900% (0.91 0.02 0.02) = 0.004% HN GLY 71 - HG3 GLU- 75 13.31 +/- 2.12 0.521% * 0.1459% (0.70 0.02 0.02) = 0.004% HN ALA 103 - HG2 GLU- 56 19.04 +/- 5.74 0.592% * 0.1198% (0.58 0.02 0.02) = 0.004% HN ALA 103 - HG3 GLU- 54 18.01 +/- 6.45 0.951% * 0.0733% (0.35 0.02 0.02) = 0.004% HN LYS+ 108 - HG3 GLU- 54 22.80 +/- 7.53 0.519% * 0.0926% (0.44 0.02 0.02) = 0.003% HN LYS+ 108 - HG2 GLU- 56 24.48 +/- 7.15 0.311% * 0.1513% (0.73 0.02 0.02) = 0.003% HN GLU- 50 - HG3 GLU- 54 10.94 +/- 1.76 1.075% * 0.0430% (0.21 0.02 0.02) = 0.003% HN GLY 71 - HG3 GLU- 109 20.17 +/- 4.96 0.294% * 0.1180% (0.57 0.02 0.02) = 0.002% HN LYS+ 108 - HG3 GLU- 18 15.66 +/- 3.43 0.364% * 0.0897% (0.43 0.02 0.02) = 0.002% HN GLU- 50 - HG3 GLU- 18 14.90 +/- 3.50 0.779% * 0.0417% (0.20 0.02 0.18) = 0.002% HN GLY 71 - HG2 GLU- 56 21.06 +/- 5.09 0.254% * 0.1138% (0.55 0.02 0.02) = 0.002% HN GLU- 50 - HG3 GLU- 75 18.80 +/- 3.35 0.279% * 0.0901% (0.43 0.02 0.02) = 0.001% HN GLU- 109 - HG3 GLU- 18 16.14 +/- 2.73 0.274% * 0.0879% (0.42 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 109 22.29 +/- 6.42 0.256% * 0.0728% (0.35 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 107 22.17 +/- 5.84 0.226% * 0.0753% (0.36 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 54 22.04 +/- 4.73 0.212% * 0.0697% (0.33 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.34, 2.34, 36.71 ppm): 8 chemical-shift based assignments, quality = 0.59, support = 4.22, residual support = 30.0: HN GLU- 50 - HG3 GLU- 50 3.86 +/- 0.40 79.475% * 98.5754% (0.59 4.22 29.99) = 99.953% kept HN GLY 114 - HG3 GLU- 50 15.68 +/- 6.03 6.225% * 0.2598% (0.33 0.02 0.02) = 0.021% HN ALA 103 - HG3 GLU- 50 15.10 +/- 5.49 4.970% * 0.1231% (0.16 0.02 0.02) = 0.008% HN GLU- 109 - HG3 GLU- 50 22.24 +/- 7.28 1.104% * 0.4124% (0.52 0.02 0.02) = 0.006% HN GLY 71 - HG3 GLU- 50 17.47 +/- 4.70 2.665% * 0.1099% (0.14 0.02 0.02) = 0.004% HN VAL 99 - HG3 GLU- 50 16.63 +/- 3.51 3.588% * 0.0762% (0.10 0.02 0.02) = 0.003% HN ASN 76 - HG3 GLU- 50 20.22 +/- 4.02 1.092% * 0.2030% (0.26 0.02 0.02) = 0.003% HN LYS+ 108 - HG3 GLU- 50 21.95 +/- 6.85 0.881% * 0.2403% (0.30 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1829 (4.74, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.351, support = 3.7, residual support = 8.49: HA PRO 31 - HB3 LYS+ 20 6.37 +/- 1.97 13.018% * 32.6586% (0.48 4.11 13.72) = 28.962% kept HA PRO 31 - HB2 LYS+ 20 6.20 +/- 1.93 14.450% * 24.6644% (0.41 3.65 13.72) = 24.280% kept HA2 GLY 30 - HB2 LYS+ 20 5.33 +/- 2.55 20.404% * 14.7950% (0.22 4.00 2.59) = 20.565% kept HA2 GLY 30 - HB3 LYS+ 20 5.51 +/- 2.60 18.873% * 15.3724% (0.26 3.54 2.59) = 19.764% kept HA ASN 89 - HB3 LYS+ 20 10.23 +/- 3.29 8.431% * 5.8546% (0.21 1.67 2.30) = 3.363% kept HA ASN 89 - HB2 LYS+ 20 9.82 +/- 2.96 8.314% * 4.9944% (0.18 1.67 2.30) = 2.829% kept HA MET 118 - HB3 LYS+ 20 15.40 +/- 3.66 1.340% * 1.3160% (0.43 0.19 0.02) = 0.120% kept HA VAL 40 - HB3 LYS+ 20 11.02 +/- 3.44 7.638% * 0.1216% (0.37 0.02 0.02) = 0.063% HA VAL 40 - HB2 LYS+ 20 10.92 +/- 3.71 6.306% * 0.1036% (0.32 0.02 0.02) = 0.045% HA MET 118 - HB2 LYS+ 20 15.48 +/- 3.67 1.226% * 0.1194% (0.36 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1830 (4.53, 4.30, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1832 (4.46, 2.33, 36.73 ppm): 11 chemical-shift based assignments, quality = 0.542, support = 2.96, residual support = 30.0: O HA GLU- 50 - HG3 GLU- 50 3.09 +/- 0.62 69.587% * 99.0722% (0.54 10.0 2.96 29.99) = 99.947% kept HA ASN 89 - HG3 GLU- 50 16.27 +/- 6.13 8.552% * 0.2651% (0.36 1.0 0.08 0.02) = 0.033% HA ILE 101 - HG3 GLU- 50 15.84 +/- 3.88 3.102% * 0.0980% (0.54 1.0 0.02 0.02) = 0.004% HA ILE 100 - HG3 GLU- 50 15.20 +/- 3.72 2.108% * 0.0965% (0.53 1.0 0.02 0.02) = 0.003% HA ALA 103 - HG3 GLU- 50 15.73 +/- 5.73 2.402% * 0.0835% (0.46 1.0 0.02 0.02) = 0.003% HB THR 24 - HG3 GLU- 50 12.65 +/- 3.36 7.293% * 0.0249% (0.14 1.0 0.02 0.02) = 0.003% HA PRO 86 - HG3 GLU- 50 17.41 +/- 5.40 1.782% * 0.0923% (0.51 1.0 0.02 0.02) = 0.002% HA VAL 99 - HG3 GLU- 50 16.93 +/- 3.32 1.521% * 0.0923% (0.51 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HG3 GLU- 50 14.44 +/- 3.85 1.511% * 0.0867% (0.47 1.0 0.02 0.02) = 0.002% HA VAL 73 - HG3 GLU- 50 17.58 +/- 3.62 0.894% * 0.0663% (0.36 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HG3 GLU- 50 20.11 +/- 5.83 1.248% * 0.0223% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1833 (4.27, 2.34, 36.56 ppm): 15 chemical-shift based assignments, quality = 0.238, support = 0.306, residual support = 0.0199: HD3 PRO 59 - HG3 GLU- 50 8.47 +/- 3.66 16.684% * 35.6324% (0.25 0.42 0.02) = 43.189% kept HA PRO 52 - HG3 GLU- 50 5.98 +/- 1.72 28.358% * 19.6003% (0.25 0.23 0.02) = 40.381% kept HA GLU- 56 - HG3 GLU- 50 10.11 +/- 2.81 5.718% * 21.9000% (0.19 0.33 0.02) = 9.098% kept HA ASN 89 - HG3 GLU- 50 16.27 +/- 6.13 8.297% * 6.4989% (0.23 0.08 0.02) = 3.917% kept HA PRO 59 - HG3 GLU- 50 9.34 +/- 4.46 18.662% * 0.5595% (0.08 0.02 0.02) = 0.759% kept HA LEU 90 - HG3 GLU- 50 18.34 +/- 6.57 2.697% * 3.4579% (0.09 0.11 0.02) = 0.677% kept HA2 GLY 114 - HG3 GLU- 50 15.31 +/- 5.69 4.590% * 1.0995% (0.16 0.02 0.02) = 0.367% kept HA SER 85 - HG3 GLU- 50 18.13 +/- 6.13 2.916% * 1.7148% (0.25 0.02 0.02) = 0.363% kept HA ALA 91 - HG3 GLU- 50 20.02 +/- 6.48 2.926% * 1.6734% (0.24 0.02 0.02) = 0.356% kept HA VAL 65 - HG3 GLU- 50 12.84 +/- 3.72 2.699% * 1.7768% (0.26 0.02 0.02) = 0.348% kept HA ARG+ 84 - HG3 GLU- 50 20.39 +/- 6.09 1.187% * 1.7967% (0.26 0.02 0.02) = 0.155% kept HA GLU- 75 - HG3 GLU- 50 18.73 +/- 3.79 1.129% * 1.6734% (0.24 0.02 0.02) = 0.137% kept HA VAL 73 - HG3 GLU- 50 17.58 +/- 3.62 1.195% * 1.1159% (0.16 0.02 0.02) = 0.097% HA THR 106 - HG3 GLU- 50 20.68 +/- 5.24 1.213% * 0.8823% (0.13 0.02 0.02) = 0.078% HA LYS+ 108 - HG3 GLU- 50 22.76 +/- 7.50 1.729% * 0.6183% (0.09 0.02 0.02) = 0.078% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 1835 (2.45, 2.46, 36.81 ppm): 2 diagonal assignments: HG3 GLU- 45 - HG3 GLU- 45 (0.41) kept HG2 GLU- 45 - HG2 GLU- 45 (0.10) kept Peak 1836 (2.34, 2.33, 36.60 ppm): 1 diagonal assignment: HG3 GLU- 50 - HG3 GLU- 50 (0.24) kept Peak 1838 (2.13, 2.46, 36.81 ppm): 16 chemical-shift based assignments, quality = 0.248, support = 0.727, residual support = 0.411: T HA1 GLY 58 - HG3 GLU- 45 11.46 +/- 3.10 6.835% * 23.0355% (0.14 10.00 0.77 0.32) = 21.088% kept T HA1 GLY 58 - HG2 GLU- 45 11.43 +/- 3.03 6.008% * 19.6686% (0.08 10.00 1.13 0.32) = 15.827% kept T HG3 GLU- 56 - HG3 GLU- 45 13.70 +/- 4.07 5.778% * 18.3870% (0.32 10.00 0.28 0.02) = 14.229% kept HB3 LEU 43 - HG3 GLU- 45 7.64 +/- 1.34 15.012% * 6.5598% (0.29 1.00 1.08 1.34) = 13.190% kept HB VAL 47 - HG3 GLU- 45 8.11 +/- 1.31 13.328% * 5.4259% (0.58 1.00 0.45 0.02) = 9.686% kept T HG3 GLU- 56 - HG2 GLU- 45 13.55 +/- 4.28 5.622% * 12.7127% (0.18 10.00 0.33 0.02) = 9.573% kept HB3 LEU 43 - HG2 GLU- 45 7.81 +/- 1.43 13.785% * 4.3867% (0.17 1.00 1.25 1.34) = 8.100% kept HB VAL 47 - HG2 GLU- 45 8.29 +/- 1.30 11.085% * 2.9916% (0.34 1.00 0.43 0.02) = 4.442% kept HB3 GLU- 75 - HG3 GLU- 45 16.52 +/- 4.71 4.355% * 2.9620% (0.54 1.00 0.26 0.02) = 1.728% kept HB2 ASP- 28 - HG3 GLU- 45 12.57 +/- 3.53 5.381% * 1.6796% (0.58 1.00 0.14 0.02) = 1.211% kept HB3 GLU- 75 - HG2 GLU- 45 16.91 +/- 4.79 3.256% * 1.0369% (0.31 1.00 0.16 0.02) = 0.452% kept HB2 ASP- 28 - HG2 GLU- 45 13.13 +/- 3.30 4.266% * 0.6525% (0.34 1.00 0.09 0.02) = 0.373% kept HG3 GLN 102 - HG3 GLU- 45 15.44 +/- 3.48 2.108% * 0.1965% (0.47 1.00 0.02 0.02) = 0.055% HG3 GLN 102 - HG2 GLU- 45 15.97 +/- 3.55 1.930% * 0.1134% (0.27 1.00 0.02 0.02) = 0.029% HB3 LYS+ 78 - HG3 GLU- 45 22.58 +/- 4.42 0.673% * 0.1213% (0.29 1.00 0.02 0.02) = 0.011% HB3 LYS+ 78 - HG2 GLU- 45 23.01 +/- 4.36 0.578% * 0.0700% (0.17 1.00 0.02 0.02) = 0.005% Distance limit 4.56 A violated in 6 structures by 1.06 A, kept. Peak 1843 (1.37, 1.37, 36.76 ppm): 2 diagonal assignments: HB3 LYS+ 20 - HB3 LYS+ 20 (0.64) kept HB2 LYS+ 20 - HB2 LYS+ 20 (0.41) kept Peak 1846 (1.05, 1.37, 36.76 ppm): 4 chemical-shift based assignments, quality = 0.524, support = 3.47, residual support = 21.4: HG LEU 74 - HB3 LYS+ 20 6.36 +/- 2.51 20.317% * 51.3235% (0.62 3.91 23.94) = 44.254% kept HG LEU 74 - HB2 LYS+ 20 5.86 +/- 2.56 27.235% * 37.9931% (0.53 3.40 23.94) = 43.916% kept HG13 ILE 100 - HB3 LYS+ 20 6.11 +/- 2.84 24.436% * 5.7412% (0.13 2.05 2.63) = 5.954% kept HG13 ILE 100 - HB2 LYS+ 20 5.78 +/- 2.69 28.012% * 4.9422% (0.11 2.07 2.63) = 5.876% kept Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1847 (0.96, 2.46, 36.82 ppm): 16 chemical-shift based assignments, quality = 0.289, support = 1.43, residual support = 2.3: QG2 VAL 62 - HG3 GLU- 45 6.81 +/- 3.63 14.387% * 17.0197% (0.28 1.83 4.19) = 25.695% kept QG2 ILE 29 - HG3 GLU- 45 7.12 +/- 3.30 15.173% * 11.3329% (0.33 1.04 0.89) = 18.044% kept HG LEU 74 - HG3 GLU- 45 13.47 +/- 4.53 7.277% * 21.9658% (0.46 1.43 1.23) = 16.774% kept QG2 VAL 62 - HG2 GLU- 45 6.77 +/- 3.81 15.957% * 9.9918% (0.16 1.91 4.19) = 16.731% kept QG2 ILE 29 - HG2 GLU- 45 7.51 +/- 2.99 10.420% * 6.6486% (0.19 1.08 0.89) = 7.270% kept HG LEU 74 - HG2 GLU- 45 13.86 +/- 4.54 4.730% * 12.1407% (0.26 1.41 1.23) = 6.026% kept HG12 ILE 68 - HG3 GLU- 45 10.04 +/- 2.86 4.927% * 7.3356% (0.33 0.67 0.02) = 3.793% kept HG12 ILE 68 - HG2 GLU- 45 10.42 +/- 3.14 7.498% * 3.3138% (0.19 0.54 0.02) = 2.607% kept HG12 ILE 29 - HG3 GLU- 45 9.89 +/- 2.82 3.605% * 3.7364% (0.26 0.44 0.89) = 1.413% kept HG12 ILE 29 - HG2 GLU- 45 10.32 +/- 2.55 3.898% * 1.4158% (0.14 0.29 0.89) = 0.579% kept HG3 LYS+ 63 - HG3 GLU- 45 12.38 +/- 3.65 1.605% * 2.9339% (0.41 0.22 0.02) = 0.494% kept QD1 LEU 17 - HG3 GLU- 45 12.56 +/- 3.52 4.110% * 0.7566% (0.10 0.24 0.02) = 0.326% kept HG3 LYS+ 63 - HG2 GLU- 45 12.09 +/- 3.65 1.372% * 0.9947% (0.23 0.13 0.02) = 0.143% kept QD1 LEU 17 - HG2 GLU- 45 12.91 +/- 3.42 2.852% * 0.3001% (0.05 0.17 0.02) = 0.090% QG1 VAL 105 - HG3 GLU- 45 16.96 +/- 3.36 1.207% * 0.0727% (0.11 0.02 0.02) = 0.009% QG1 VAL 105 - HG2 GLU- 45 17.22 +/- 3.50 0.982% * 0.0409% (0.06 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 16 chemical-shift based assignments, quality = 0.567, support = 2.38, residual support = 13.7: QD1 ILE 19 - HB2 LYS+ 20 5.50 +/- 1.07 9.914% * 17.8531% (0.53 2.90 18.53) = 21.976% kept QD1 ILE 19 - HB3 LYS+ 20 5.84 +/- 0.81 7.996% * 20.1352% (0.62 2.79 18.53) = 19.990% kept HG12 ILE 19 - HB3 LYS+ 20 6.34 +/- 1.01 6.082% * 20.4859% (0.62 2.86 18.53) = 15.468% kept HG12 ILE 19 - HB2 LYS+ 20 5.88 +/- 1.39 9.353% * 12.5580% (0.53 2.05 18.53) = 14.583% kept QG2 VAL 94 - HB2 LYS+ 20 7.48 +/- 2.81 9.003% * 10.9165% (0.53 1.77 1.49) = 12.202% kept QG2 VAL 94 - HB3 LYS+ 20 7.87 +/- 2.84 7.528% * 12.8486% (0.62 1.78 1.49) = 12.009% kept HG LEU 67 - HB3 LYS+ 20 8.98 +/- 3.12 7.034% * 1.7935% (0.43 0.36 0.02) = 1.566% kept HG LEU 67 - HB2 LYS+ 20 9.18 +/- 2.77 5.714% * 2.1824% (0.37 0.52 0.02) = 1.548% kept QG2 ILE 101 - HB2 LYS+ 20 6.99 +/- 2.36 10.862% * 0.2079% (0.18 0.10 0.02) = 0.280% kept QG2 ILE 101 - HB3 LYS+ 20 7.22 +/- 2.27 7.710% * 0.1863% (0.21 0.08 0.02) = 0.178% kept HG2 PRO 59 - HB3 LYS+ 20 13.97 +/- 3.65 1.596% * 0.5234% (0.40 0.11 0.02) = 0.104% kept QG2 ILE 48 - HB2 LYS+ 20 8.13 +/- 2.30 7.168% * 0.0307% (0.13 0.02 0.02) = 0.027% QG2 ILE 48 - HB3 LYS+ 20 7.72 +/- 2.16 6.054% * 0.0361% (0.16 0.02 0.02) = 0.027% QG1 VAL 62 - HB3 LYS+ 20 12.07 +/- 2.91 1.604% * 0.0878% (0.38 0.02 0.02) = 0.017% HG2 PRO 59 - HB2 LYS+ 20 14.49 +/- 3.77 1.182% * 0.0798% (0.34 0.02 0.02) = 0.012% QG1 VAL 62 - HB2 LYS+ 20 12.44 +/- 2.69 1.199% * 0.0748% (0.32 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1850 (8.83, 1.59, 36.42 ppm): 3 chemical-shift based assignments, quality = 0.3, support = 2.82, residual support = 42.5: O HN LYS+ 32 - HB3 LYS+ 32 3.12 +/- 0.46 95.531% * 99.7898% (0.30 10.0 2.82 42.49) = 99.995% kept HN LYS+ 60 - HB3 LYS+ 32 15.51 +/- 5.14 2.262% * 0.1269% (0.38 1.0 0.02 0.02) = 0.003% HN ASN 57 - HB3 LYS+ 32 17.76 +/- 4.68 2.207% * 0.0834% (0.25 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1851 (8.76, 2.33, 36.49 ppm): 6 chemical-shift based assignments, quality = 0.0524, support = 0.192, residual support = 0.02: HN GLU- 56 - HG3 GLU- 50 8.24 +/- 2.78 33.673% * 57.4249% (0.04 0.25 0.02) = 75.063% kept HN VAL 62 - HG3 GLU- 50 9.36 +/- 3.55 29.551% * 14.7988% (0.12 0.02 0.02) = 16.976% kept HN PHE 34 - HG3 GLU- 50 16.77 +/- 2.67 5.482% * 14.6353% (0.12 0.02 0.02) = 3.114% kept HN ILE 101 - HG3 GLU- 50 15.18 +/- 4.01 11.301% * 5.0931% (0.04 0.02 0.02) = 2.234% kept HN SER 69 - HG3 GLU- 50 13.93 +/- 3.96 16.151% * 2.9548% (0.02 0.02 0.02) = 1.853% kept HN THR 95 - HG3 GLU- 50 19.10 +/- 4.03 3.842% * 5.0931% (0.04 0.02 0.02) = 0.760% kept Distance limit 5.50 A violated in 7 structures by 1.25 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 1852 (8.75, 2.06, 36.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1853 (8.44, 2.26, 36.43 ppm): 14 chemical-shift based assignments, quality = 0.168, support = 3.8, residual support = 30.8: HN GLU- 75 - HG3 GLU- 75 3.88 +/- 0.42 47.810% * 38.8022% (0.16 3.88 37.21) = 72.535% kept HN LEU 74 - HG3 GLU- 75 6.64 +/- 0.94 11.724% * 50.7365% (0.20 4.11 16.58) = 23.259% kept HN ARG+ 53 - HG2 GLU- 56 8.67 +/- 1.82 11.932% * 8.7011% (0.18 0.75 0.02) = 4.059% kept HN CYS 123 - HG2 GLU- 56 25.37 +/- 8.95 4.897% * 0.2205% (0.17 0.02 0.02) = 0.042% HN GLU- 107 - HG3 GLU- 75 14.64 +/- 4.52 5.910% * 0.1034% (0.08 0.02 0.02) = 0.024% HN LYS+ 113 - HG2 GLU- 56 18.22 +/- 5.68 3.454% * 0.1597% (0.13 0.02 0.02) = 0.022% HN GLY 92 - HG3 GLU- 75 12.66 +/- 3.44 5.989% * 0.0545% (0.04 0.02 0.02) = 0.013% HN ARG+ 53 - HG3 GLU- 75 22.17 +/- 5.22 1.338% * 0.2105% (0.17 0.02 0.02) = 0.011% HN CYS 123 - HG3 GLU- 75 19.54 +/- 7.74 1.135% * 0.2000% (0.16 0.02 0.02) = 0.009% HN LYS+ 113 - HG3 GLU- 75 15.85 +/- 3.70 1.426% * 0.1449% (0.11 0.02 0.02) = 0.008% HN GLY 92 - HG2 GLU- 56 22.45 +/- 7.13 2.825% * 0.0601% (0.05 0.02 0.02) = 0.007% HN LEU 74 - HG2 GLU- 56 20.78 +/- 4.48 0.546% * 0.2723% (0.22 0.02 0.02) = 0.006% HN GLU- 75 - HG2 GLU- 56 21.61 +/- 4.81 0.471% * 0.2205% (0.17 0.02 0.02) = 0.004% HN GLU- 107 - HG2 GLU- 56 23.87 +/- 6.17 0.542% * 0.1139% (0.09 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1854 (8.20, 1.59, 36.43 ppm): 8 chemical-shift based assignments, quality = 0.368, support = 4.78, residual support = 19.5: HN ALA 33 - HB3 LYS+ 32 3.01 +/- 0.79 78.237% * 98.0161% (0.37 4.79 19.47) = 99.921% kept HN GLU- 45 - HB3 LYS+ 32 11.43 +/- 2.89 5.373% * 0.3944% (0.35 0.02 0.02) = 0.028% HN VAL 94 - HB3 LYS+ 32 13.31 +/- 3.28 7.194% * 0.2673% (0.24 0.02 0.02) = 0.025% HN VAL 105 - HB3 LYS+ 32 15.29 +/- 4.08 2.605% * 0.2864% (0.26 0.02 0.02) = 0.010% HN LYS+ 117 - HB3 LYS+ 32 17.99 +/- 4.75 0.917% * 0.4680% (0.42 0.02 0.02) = 0.006% HN LYS+ 120 - HB3 LYS+ 32 20.46 +/- 6.23 2.274% * 0.1611% (0.14 0.02 0.02) = 0.005% HN ASN 119 - HB3 LYS+ 32 20.08 +/- 5.74 0.858% * 0.3429% (0.31 0.02 0.02) = 0.004% HN SER 49 - HB3 LYS+ 32 13.13 +/- 3.19 2.543% * 0.0639% (0.06 0.02 0.81) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1855 (7.35, 1.59, 36.42 ppm): 5 chemical-shift based assignments, quality = 0.217, support = 5.23, residual support = 35.8: QE PHE 34 - HB3 LYS+ 32 4.10 +/- 1.37 38.077% * 44.2692% (0.24 5.35 35.82) = 59.020% kept HZ PHE 34 - HB3 LYS+ 32 5.60 +/- 1.81 18.439% * 43.1748% (0.24 5.21 35.82) = 27.875% kept QD PHE 34 - HB3 LYS+ 32 4.51 +/- 0.65 30.440% * 12.2248% (0.07 4.77 35.82) = 13.029% kept HE22 GLN 102 - HB3 LYS+ 32 14.42 +/- 4.01 11.867% * 0.1656% (0.24 0.02 0.02) = 0.069% HZ2 TRP 51 - HB3 LYS+ 32 15.84 +/- 3.12 1.177% * 0.1656% (0.24 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1856 (4.49, 1.59, 36.43 ppm): 13 chemical-shift based assignments, quality = 0.185, support = 4.65, residual support = 42.0: O HA LYS+ 32 - HB3 LYS+ 32 2.82 +/- 0.20 64.195% * 90.4773% (0.19 10.0 4.69 42.49) = 98.826% kept HB THR 46 - HB3 LYS+ 32 12.02 +/- 4.20 15.281% * 4.0007% (0.19 1.0 0.88 0.13) = 1.040% kept HA ASN 89 - HB3 LYS+ 32 13.50 +/- 3.81 1.158% * 4.4110% (0.28 1.0 0.65 0.02) = 0.087% HA CYS 123 - HB3 LYS+ 32 21.75 +/- 7.92 5.032% * 0.1974% (0.40 1.0 0.02 0.02) = 0.017% HA ASN 76 - HB3 LYS+ 32 17.65 +/- 4.07 3.536% * 0.2181% (0.45 1.0 0.02 0.02) = 0.013% HA ALA 103 - HB3 LYS+ 32 13.68 +/- 4.33 3.412% * 0.0987% (0.20 1.0 0.02 0.02) = 0.006% HA VAL 73 - HB3 LYS+ 32 12.18 +/- 2.72 2.095% * 0.1092% (0.22 1.0 0.02 0.02) = 0.004% HA LYS+ 55 - HB3 LYS+ 32 17.64 +/- 4.17 1.259% * 0.0905% (0.19 1.0 0.02 0.02) = 0.002% HA SER 77 - HB3 LYS+ 32 19.46 +/- 4.14 0.584% * 0.1762% (0.36 1.0 0.02 0.02) = 0.002% HA ILE 100 - HB3 LYS+ 32 13.59 +/- 2.59 1.073% * 0.0612% (0.13 1.0 0.02 0.02) = 0.001% HA ILE 101 - HB3 LYS+ 32 14.33 +/- 3.31 1.069% * 0.0549% (0.11 1.0 0.02 0.02) = 0.001% HA PRO 86 - HB3 LYS+ 32 17.26 +/- 3.61 0.468% * 0.0751% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HB3 LYS+ 32 14.26 +/- 3.48 0.837% * 0.0298% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1857 (4.24, 2.24, 36.46 ppm): 60 chemical-shift based assignments, quality = 0.139, support = 3.15, residual support = 19.5: O HA GLU- 75 - HG3 GLU- 75 3.08 +/- 0.61 20.838% * 15.7443% (0.12 10.0 1.00 3.82 37.21) = 35.031% kept O HA GLU- 56 - HG2 GLU- 56 3.82 +/- 0.39 10.611% * 24.0277% (0.18 10.0 1.00 2.73 9.42) = 27.224% kept T HA LYS+ 108 - HG3 GLU- 109 5.30 +/- 1.14 6.548% * 18.9381% (0.14 1.0 10.00 3.04 6.63) = 13.241% kept T HA LYS+ 108 - HG3 GLU- 107 5.69 +/- 1.12 6.177% * 19.0924% (0.14 1.0 10.00 2.89 6.78) = 12.594% kept O T HA GLU- 109 - HG3 GLU- 109 3.24 +/- 0.63 18.438% * 4.1420% (0.03 10.0 10.00 3.00 25.44) = 8.155% kept HA GLU- 54 - HG2 GLU- 56 7.44 +/- 1.96 3.663% * 4.0616% (0.42 1.0 1.00 1.42 0.33) = 1.589% kept HA VAL 73 - HG3 GLU- 75 7.91 +/- 1.47 1.810% * 4.0283% (0.22 1.0 1.00 2.66 1.55) = 0.779% kept HA LYS+ 110 - HG3 GLU- 109 5.69 +/- 0.92 4.317% * 1.2797% (0.10 1.0 1.00 1.91 13.15) = 0.590% kept HA ASN 89 - HG3 GLU- 75 11.34 +/- 2.76 0.751% * 3.6984% (0.48 1.0 1.00 1.14 0.12) = 0.296% kept HA ASN 89 - HG3 GLU- 107 11.69 +/- 2.75 2.659% * 1.0147% (0.16 1.0 1.00 0.93 0.18) = 0.288% kept T HA VAL 73 - HG3 GLU- 107 14.68 +/- 4.20 1.325% * 0.5405% (0.08 1.0 10.00 0.11 0.02) = 0.076% HA ASN 89 - HG2 GLU- 56 19.40 +/- 6.58 0.954% * 0.2270% (0.40 1.0 1.00 0.08 0.02) = 0.023% T HA ALA 42 - HG3 GLU- 75 18.00 +/- 4.68 0.353% * 0.4289% (0.32 1.0 10.00 0.02 0.02) = 0.016% HA GLU- 18 - HG3 GLU- 75 11.36 +/- 3.52 1.756% * 0.0653% (0.48 1.0 1.00 0.02 0.02) = 0.012% T HA LYS+ 108 - HG3 GLU- 75 17.69 +/- 4.17 0.170% * 0.5663% (0.42 1.0 10.00 0.02 0.02) = 0.010% HA PRO 59 - HG2 GLU- 56 8.52 +/- 1.68 1.769% * 0.0488% (0.36 1.0 1.00 0.02 0.02) = 0.009% T HA GLU- 109 - HG3 GLU- 107 7.87 +/- 1.64 1.831% * 0.0418% (0.03 1.0 10.00 0.02 0.14) = 0.008% T HA ALA 42 - HG2 GLU- 56 17.08 +/- 3.69 0.215% * 0.3545% (0.26 1.0 10.00 0.02 0.02) = 0.008% HA ASN 89 - HG3 GLU- 109 13.00 +/- 3.72 0.758% * 0.0964% (0.16 1.0 1.00 0.09 0.18) = 0.008% HA SER 49 - HG2 GLU- 56 11.10 +/- 3.31 0.903% * 0.0553% (0.41 1.0 1.00 0.02 0.02) = 0.005% HA GLU- 56 - HG3 GLU- 109 23.85 +/- 8.59 4.467% * 0.0097% (0.07 1.0 1.00 0.02 0.02) = 0.005% T HA LYS+ 44 - HG3 GLU- 75 16.08 +/- 3.94 0.309% * 0.1050% (0.08 1.0 10.00 0.02 0.02) = 0.003% HB3 SER 49 - HG2 GLU- 56 11.73 +/- 3.38 0.911% * 0.0307% (0.23 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 54 - HG3 GLU- 109 22.39 +/- 8.46 0.878% * 0.0232% (0.17 1.0 1.00 0.02 0.02) = 0.002% T HA GLU- 109 - HG3 GLU- 75 17.65 +/- 3.77 0.161% * 0.1238% (0.09 1.0 10.00 0.02 0.02) = 0.002% T HA ALA 42 - HG3 GLU- 107 24.14 +/- 5.16 0.125% * 0.1446% (0.11 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 54 - HG3 GLU- 75 22.77 +/- 5.76 0.242% * 0.0693% (0.51 1.0 1.00 0.02 0.02) = 0.002% T HA VAL 73 - HG3 GLU- 109 17.22 +/- 3.23 0.143% * 0.1011% (0.07 1.0 10.00 0.02 0.02) = 0.002% HA2 GLY 114 - HG3 GLU- 75 15.66 +/- 4.03 0.382% * 0.0372% (0.28 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 114 - HG3 GLU- 109 14.03 +/- 3.86 1.045% * 0.0124% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - HG2 GLU- 56 23.06 +/- 7.02 0.324% * 0.0331% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - HG3 GLU- 107 10.36 +/- 1.43 0.664% * 0.0135% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 18 - HG2 GLU- 56 18.52 +/- 4.65 0.141% * 0.0540% (0.40 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HG2 GLU- 56 25.22 +/- 7.81 0.157% * 0.0468% (0.35 1.0 1.00 0.02 0.02) = 0.001% T HA ALA 42 - HG3 GLU- 109 25.57 +/- 4.61 0.050% * 0.1434% (0.11 1.0 10.00 0.02 0.02) = 0.001% HA2 GLY 114 - HG2 GLU- 56 17.10 +/- 4.60 0.221% * 0.0307% (0.23 1.0 1.00 0.02 0.02) = 0.001% HA SER 49 - HG3 GLU- 75 19.62 +/- 3.31 0.100% * 0.0669% (0.50 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 44 - HG3 GLU- 107 22.23 +/- 4.55 0.182% * 0.0354% (0.03 1.0 10.00 0.02 0.02) = 0.001% HA PRO 59 - HG3 GLU- 75 20.95 +/- 4.84 0.101% * 0.0591% (0.44 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 GLU- 107 16.38 +/- 4.34 0.475% * 0.0125% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - HG3 GLU- 75 17.72 +/- 4.13 0.144% * 0.0400% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 109 - HG2 GLU- 56 24.00 +/- 7.65 0.499% * 0.0102% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 18 - HG3 GLU- 107 15.82 +/- 3.35 0.215% * 0.0220% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 18 - HG3 GLU- 109 16.92 +/- 2.72 0.160% * 0.0218% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 75 20.47 +/- 3.71 0.092% * 0.0372% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 109 23.24 +/- 6.45 0.135% * 0.0224% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HG2 GLU- 56 14.91 +/- 3.22 0.318% * 0.0087% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 109 24.03 +/- 8.06 0.137% * 0.0198% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA VAL 73 - HG2 GLU- 56 21.38 +/- 4.57 0.104% * 0.0250% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 107 24.15 +/- 8.15 0.124% * 0.0199% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HG3 GLU- 109 23.18 +/- 4.60 0.070% * 0.0351% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 75 23.13 +/- 5.16 0.084% * 0.0291% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 107 23.24 +/- 5.79 0.094% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 107 23.52 +/- 6.84 0.089% * 0.0234% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 107 16.10 +/- 4.69 0.277% * 0.0053% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG2 GLU- 56 22.32 +/- 5.17 0.109% * 0.0130% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 109 24.03 +/- 6.64 0.111% * 0.0124% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 107 23.92 +/- 5.93 0.105% * 0.0125% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 107 24.77 +/- 6.72 0.089% * 0.0098% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 109 17.78 +/- 2.83 0.118% * 0.0053% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1874 (2.24, 2.24, 36.44 ppm): 4 diagonal assignments: HG3 GLU- 75 - HG3 GLU- 75 (0.44) kept HG2 GLU- 56 - HG2 GLU- 56 (0.39) kept HG3 GLU- 107 - HG3 GLU- 107 (0.06) kept HG3 GLU- 109 - HG3 GLU- 109 (0.04) kept Peak 1879 (2.01, 2.25, 36.44 ppm): 56 chemical-shift based assignments, quality = 0.123, support = 3.46, residual support = 29.4: O HB3 GLU- 75 - HG3 GLU- 75 2.63 +/- 0.29 23.615% * 60.2739% (0.16 10.0 1.00 3.84 37.21) = 69.462% kept O T HB3 GLU- 107 - HG3 GLU- 107 2.42 +/- 0.14 28.822% * 20.0065% (0.05 10.0 10.00 2.70 12.35) = 28.140% kept T HB3 GLU- 107 - HG3 GLU- 109 7.36 +/- 1.75 3.033% * 7.8356% (0.05 1.0 10.00 0.79 0.14) = 1.160% kept HB2 LYS+ 108 - HG3 GLU- 107 4.84 +/- 1.05 6.984% * 1.7290% (0.03 1.0 1.00 2.60 6.78) = 0.589% kept HB3 LYS+ 110 - HG3 GLU- 109 6.27 +/- 1.19 3.598% * 1.6554% (0.03 1.0 1.00 2.52 13.15) = 0.291% kept HB2 LYS+ 108 - HG3 GLU- 109 6.17 +/- 1.21 2.688% * 1.0630% (0.03 1.0 1.00 1.62 6.63) = 0.139% kept HB3 PRO 31 - HG3 GLU- 75 12.93 +/- 3.35 0.827% * 2.3782% (0.35 1.0 1.00 0.36 0.02) = 0.096% HG2 GLU- 64 - HG2 GLU- 56 11.46 +/- 4.34 2.777% * 0.1467% (0.38 1.0 1.00 0.02 1.43) = 0.020% HG2 PRO 86 - HG3 GLU- 107 12.39 +/- 4.99 6.893% * 0.0492% (0.13 1.0 1.00 0.02 0.02) = 0.017% T HB3 GLU- 107 - HG3 GLU- 75 16.53 +/- 4.69 0.284% * 0.6576% (0.17 1.0 10.00 0.02 0.02) = 0.009% HB VAL 105 - HG3 GLU- 75 12.09 +/- 3.74 0.887% * 0.1717% (0.44 1.0 1.00 0.02 0.02) = 0.007% HB2 GLU- 18 - HG3 GLU- 75 12.06 +/- 3.44 0.825% * 0.1748% (0.45 1.0 1.00 0.02 0.02) = 0.007% HB2 PRO 112 - HG3 GLU- 109 10.86 +/- 3.04 2.762% * 0.0457% (0.12 1.0 1.00 0.02 0.02) = 0.006% HG2 PRO 116 - HG3 GLU- 109 13.25 +/- 4.80 1.381% * 0.0499% (0.13 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HG3 GLU- 107 8.21 +/- 1.50 1.271% * 0.0523% (0.13 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 44 - HG3 GLU- 75 16.79 +/- 4.22 0.458% * 0.1339% (0.35 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 86 - HG3 GLU- 75 12.77 +/- 3.62 0.376% * 0.1617% (0.42 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 116 - HG2 GLU- 56 18.54 +/- 5.42 0.407% * 0.1391% (0.36 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 112 - HG2 GLU- 56 19.07 +/- 5.63 0.395% * 0.1357% (0.35 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 112 - HG3 GLU- 75 16.17 +/- 4.31 0.351% * 0.1520% (0.39 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 112 - HG3 GLU- 107 13.54 +/- 4.01 1.067% * 0.0492% (0.13 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HG2 GLU- 56 22.58 +/- 7.19 0.350% * 0.1441% (0.37 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 112 - HG3 GLU- 109 10.72 +/- 2.54 1.033% * 0.0487% (0.13 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 112 - HG3 GLU- 75 16.00 +/- 4.71 0.304% * 0.1617% (0.42 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 86 - HG3 GLU- 109 12.33 +/- 4.24 0.955% * 0.0487% (0.13 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HG3 GLU- 75 14.28 +/- 3.58 0.266% * 0.1657% (0.43 1.0 1.00 0.02 0.02) = 0.002% T HB3 GLU- 107 - HG2 GLU- 56 24.53 +/- 7.08 0.080% * 0.5519% (0.14 1.0 10.00 0.02 0.02) = 0.002% HG2 PRO 86 - HG2 GLU- 56 19.34 +/- 5.64 0.302% * 0.1357% (0.35 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - HG2 GLU- 56 19.14 +/- 5.50 0.305% * 0.1275% (0.33 1.0 1.00 0.02 0.02) = 0.002% HB VAL 105 - HG3 GLU- 109 10.95 +/- 2.79 0.612% * 0.0517% (0.13 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HG3 GLU- 107 14.58 +/- 4.82 0.593% * 0.0504% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HG3 GLU- 107 13.76 +/- 3.97 0.633% * 0.0462% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HG2 GLU- 56 19.07 +/- 4.93 0.163% * 0.1467% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HG3 GLU- 75 21.13 +/- 4.90 0.127% * 0.1748% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HG2 GLU- 56 17.15 +/- 3.86 0.178% * 0.1124% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG2 GLU- 56 22.54 +/- 7.42 0.530% * 0.0367% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG2 GLU- 56 14.63 +/- 3.45 0.246% * 0.0774% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HG2 GLU- 56 15.86 +/- 3.12 0.162% * 0.1124% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG3 GLU- 107 9.84 +/- 2.08 1.224% * 0.0133% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG3 GLU- 75 18.04 +/- 4.36 0.173% * 0.0922% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG3 GLU- 75 17.32 +/- 4.45 0.243% * 0.0437% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HG3 GLU- 107 15.97 +/- 3.29 0.197% * 0.0532% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HG3 GLU- 107 23.33 +/- 5.20 0.191% * 0.0407% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 75 18.13 +/- 4.52 0.144% * 0.0437% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 109 17.18 +/- 2.80 0.114% * 0.0526% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 107 19.30 +/- 3.75 0.145% * 0.0407% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG2 GLU- 56 25.26 +/- 7.78 0.146% * 0.0367% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 107 16.49 +/- 4.49 0.271% * 0.0183% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 109 26.22 +/- 7.54 0.088% * 0.0526% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 107 26.03 +/- 6.33 0.061% * 0.0532% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG2 GLU- 56 22.04 +/- 4.59 0.063% * 0.0506% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 109 20.86 +/- 3.98 0.076% * 0.0403% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 107 22.99 +/- 6.04 0.097% * 0.0280% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 109 23.64 +/- 6.26 0.081% * 0.0277% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 109 24.27 +/- 4.91 0.051% * 0.0403% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 109 18.40 +/- 3.00 0.091% * 0.0181% (0.05 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 1882 (1.59, 1.59, 36.44 ppm): 1 diagonal assignment: HB3 LYS+ 32 - HB3 LYS+ 32 (0.46) kept Peak 1891 (0.56, 2.08, 36.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1893 (4.97, 2.05, 35.94 ppm): 1 chemical-shift based assignment, quality = 0.0772, support = 2.36, residual support = 6.54: HA ILE 68 - HB3 PRO 31 5.34 +/- 1.54 100.000% *100.0000% (0.08 2.36 6.54) = 100.000% kept Distance limit 5.50 A violated in 5 structures by 0.60 A, kept. Peak 1894 (2.07, 2.06, 36.16 ppm): 13 chemical-shift based assignments, quality = 0.0302, support = 0.468, residual support = 2.83: HB2 LEU 43 - HB3 PRO 31 6.60 +/- 2.39 29.007% * 62.3448% (0.03 0.52 3.16) = 89.572% kept HA1 GLY 58 - HB3 PRO 31 13.30 +/- 3.13 8.838% * 6.5590% (0.01 0.14 0.02) = 2.871% kept HB3 GLU- 75 - HB3 PRO 31 11.32 +/- 2.97 9.834% * 5.3417% (0.07 0.02 0.02) = 2.602% kept HB3 LYS+ 120 - HB3 PRO 31 19.70 +/- 5.86 3.582% * 5.4199% (0.07 0.02 0.02) = 0.962% kept HB2 GLU- 45 - HB3 PRO 31 11.55 +/- 2.05 7.460% * 2.2035% (0.03 0.02 0.02) = 0.814% kept HG3 ARG+ 53 - HB3 PRO 31 17.93 +/- 2.80 2.468% * 5.7550% (0.07 0.02 0.02) = 0.703% kept HB VAL 65 - HB3 PRO 31 12.23 +/- 2.96 9.821% * 0.9059% (0.01 0.02 0.02) = 0.441% kept HB VAL 62 - HB3 PRO 31 13.22 +/- 2.82 8.533% * 1.0282% (0.01 0.02 0.02) = 0.435% kept HG3 PRO 86 - HB3 PRO 31 13.68 +/- 3.41 8.153% * 1.0282% (0.01 0.02 0.02) = 0.415% kept HB VAL 125 - HB3 PRO 31 25.16 +/- 7.76 3.149% * 2.2035% (0.03 0.02 0.02) = 0.344% kept HD3 LYS+ 110 - HB3 PRO 31 20.27 +/- 3.95 1.833% * 3.3240% (0.04 0.02 0.02) = 0.302% kept HB VAL 87 - HB3 PRO 31 15.07 +/- 3.74 5.473% * 1.0282% (0.01 0.02 0.02) = 0.279% kept HB2 LYS+ 110 - HB3 PRO 31 19.44 +/- 3.50 1.849% * 2.8578% (0.03 0.02 0.02) = 0.262% kept Distance limit 4.18 A violated in 12 structures by 1.84 A, kept. Not enough quality. Peak unassigned. Peak 1895 (1.63, 2.06, 36.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1896 (1.28, 2.07, 36.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1897 (0.72, 2.07, 36.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1898 (4.98, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1899 (1.99, 1.96, 35.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1909 (2.23, 2.25, 35.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1911 (8.83, 1.85, 34.49 ppm): 6 chemical-shift based assignments, quality = 0.818, support = 1.46, residual support = 2.58: HN LYS+ 60 - HB2 LYS+ 66 8.48 +/- 3.78 31.582% * 79.7263% (0.85 1.58 2.91) = 88.634% kept HN ASN 57 - HB2 LYS+ 66 12.34 +/- 3.51 15.864% * 18.8120% (0.54 0.59 0.02) = 10.505% kept HN LYS+ 32 - HB2 LYS+ 66 10.38 +/- 3.15 22.959% * 0.7739% (0.65 0.02 0.02) = 0.625% kept HN LYS+ 32 - HB3 LYS+ 72 9.90 +/- 2.57 22.368% * 0.2197% (0.19 0.02 0.02) = 0.173% kept HN LYS+ 60 - HB3 LYS+ 72 17.34 +/- 4.60 4.342% * 0.2869% (0.24 0.02 0.02) = 0.044% HN ASN 57 - HB3 LYS+ 72 19.76 +/- 4.63 2.884% * 0.1811% (0.15 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 7 structures by 1.20 A, kept. Peak 1912 (4.43, 1.66, 34.55 ppm): 11 chemical-shift based assignments, quality = 0.62, support = 1.46, residual support = 0.643: HA VAL 73 - HB3 MET 97 7.95 +/- 2.60 19.394% * 64.9275% (0.72 1.79 0.75) = 68.828% kept HA VAL 99 - HB3 MET 97 6.78 +/- 0.84 22.422% * 16.9914% (0.36 0.92 0.55) = 20.825% kept HA LYS+ 66 - HB3 MET 97 11.87 +/- 3.57 12.126% * 10.3759% (0.61 0.34 0.02) = 6.877% kept HA ILE 100 - HB3 MET 97 8.29 +/- 1.58 13.163% * 3.2841% (0.12 0.54 0.43) = 2.363% kept HA ILE 101 - HB3 MET 97 9.47 +/- 1.89 9.129% * 0.7451% (0.14 0.11 0.02) = 0.372% kept HA ASN 89 - HB3 MET 97 11.72 +/- 2.36 7.180% * 0.6212% (0.62 0.02 0.02) = 0.244% kept HA CYS 121 - HB3 MET 97 19.33 +/- 6.90 5.520% * 0.6499% (0.64 0.02 0.02) = 0.196% kept HA LYS+ 111 - HB3 MET 97 19.24 +/- 4.84 2.725% * 0.8950% (0.89 0.02 0.02) = 0.133% kept HA GLU- 50 - HB3 MET 97 15.98 +/- 3.76 5.832% * 0.2488% (0.25 0.02 0.02) = 0.079% HB THR 24 - HB3 MET 97 18.56 +/- 2.54 1.157% * 0.8930% (0.88 0.02 0.02) = 0.056% HA THR 24 - HB3 MET 97 17.55 +/- 2.48 1.351% * 0.3679% (0.36 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 1 structures by 0.28 A, kept. Peak 1913 (4.37, 1.85, 34.50 ppm): 26 chemical-shift based assignments, quality = 0.666, support = 2.37, residual support = 7.67: T HA LYS+ 60 - HB2 LYS+ 66 8.15 +/- 4.04 15.151% * 59.1260% (0.87 10.00 1.64 2.91) = 64.188% kept T HA VAL 73 - HB3 LYS+ 72 4.63 +/- 0.32 21.598% * 19.4728% (0.23 10.00 4.16 18.64) = 30.135% kept T HA VAL 73 - HB2 LYS+ 66 14.26 +/- 3.35 2.837% * 17.4901% (0.97 10.00 0.43 0.02) = 3.556% kept HB THR 61 - HB2 LYS+ 66 7.73 +/- 2.82 7.866% * 1.6688% (0.19 1.00 2.09 1.75) = 0.941% kept HA VAL 94 - HB3 LYS+ 72 5.80 +/- 3.56 19.409% * 0.5713% (0.04 1.00 3.80 20.56) = 0.794% kept HA ASN 89 - HB3 LYS+ 72 8.22 +/- 3.33 7.747% * 0.4557% (0.18 1.00 0.60 0.02) = 0.253% kept HA ASN 57 - HB2 LYS+ 66 12.83 +/- 3.58 2.145% * 0.4296% (0.78 1.00 0.13 0.02) = 0.066% HA2 GLY 26 - HB2 LYS+ 66 13.40 +/- 4.22 2.680% * 0.0777% (0.94 1.00 0.02 0.02) = 0.015% HA1 GLY 26 - HB2 LYS+ 66 14.05 +/- 4.40 2.162% * 0.0553% (0.67 1.00 0.02 0.02) = 0.009% HA THR 38 - HB2 LYS+ 66 14.88 +/- 3.39 1.408% * 0.0777% (0.94 1.00 0.02 0.02) = 0.008% HA TRP 51 - HB2 LYS+ 66 13.27 +/- 3.31 2.219% * 0.0456% (0.55 1.00 0.02 0.02) = 0.007% T HA LYS+ 60 - HB3 LYS+ 72 17.39 +/- 4.13 0.534% * 0.1746% (0.21 10.00 0.02 0.02) = 0.007% HA LYS+ 117 - HB2 LYS+ 66 19.79 +/- 5.88 0.637% * 0.0722% (0.87 1.00 0.02 0.02) = 0.003% HA THR 38 - HB3 LYS+ 72 13.37 +/- 3.54 2.442% * 0.0188% (0.23 1.00 0.02 0.02) = 0.003% HA ALA 37 - HB2 LYS+ 66 17.77 +/- 3.73 0.678% * 0.0673% (0.81 1.00 0.02 0.02) = 0.003% HA ASN 89 - HB2 LYS+ 66 15.95 +/- 3.26 0.696% * 0.0627% (0.75 1.00 0.02 0.02) = 0.003% HA ALA 37 - HB3 LYS+ 72 14.54 +/- 3.59 1.957% * 0.0163% (0.20 1.00 0.02 0.02) = 0.002% HA LYS+ 117 - HB3 LYS+ 72 16.19 +/- 4.07 1.304% * 0.0175% (0.21 1.00 0.02 0.02) = 0.002% HA2 GLY 26 - HB3 LYS+ 72 16.83 +/- 3.10 0.758% * 0.0188% (0.23 1.00 0.02 0.02) = 0.001% HA VAL 94 - HB2 LYS+ 66 15.86 +/- 2.75 0.877% * 0.0124% (0.15 1.00 0.02 0.02) = 0.001% HA TRP 51 - HB3 LYS+ 72 18.14 +/- 3.88 0.894% * 0.0110% (0.13 1.00 0.02 0.02) = 0.001% HA SER 88 - HB2 LYS+ 66 17.28 +/- 3.21 0.490% * 0.0201% (0.24 1.00 0.02 0.02) = 0.001% HA SER 88 - HB3 LYS+ 72 11.15 +/- 3.24 1.859% * 0.0049% (0.06 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - HB3 LYS+ 72 17.50 +/- 3.22 0.659% * 0.0134% (0.16 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB3 LYS+ 72 20.23 +/- 4.72 0.413% * 0.0156% (0.19 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 LYS+ 72 17.43 +/- 2.83 0.579% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1914 (2.24, 1.67, 34.43 ppm): 22 chemical-shift based assignments, quality = 0.484, support = 0.632, residual support = 0.403: HG3 GLU- 75 - HB3 MET 97 9.56 +/- 3.79 10.653% * 61.3051% (0.62 0.80 0.28) = 58.847% kept HG3 GLU- 18 - HB3 MET 97 9.47 +/- 4.23 15.478% * 20.5790% (0.34 0.49 0.72) = 28.702% kept HG3 GLU- 75 - HB VAL 99 8.05 +/- 3.98 17.901% * 5.6522% (0.19 0.24 0.35) = 9.117% kept HA1 GLY 58 - HB VAL 99 18.08 +/- 4.29 6.096% * 1.0758% (0.08 0.11 0.02) = 0.591% kept HG3 GLU- 18 - HB VAL 99 12.32 +/- 3.20 5.376% * 1.0245% (0.10 0.08 0.02) = 0.496% kept HB VAL 80 - HB3 MET 97 15.40 +/- 4.57 4.931% * 1.0320% (0.41 0.02 0.02) = 0.459% kept HG3 GLU- 107 - HB3 MET 97 19.29 +/- 4.35 4.555% * 0.7765% (0.31 0.02 0.02) = 0.319% kept HB VAL 80 - HB VAL 99 13.46 +/- 3.97 6.016% * 0.3216% (0.13 0.02 0.02) = 0.174% kept HG3 MET 126 - HB3 MET 97 23.47 +/- 9.22 4.234% * 0.4435% (0.18 0.02 0.02) = 0.169% kept HG2 GLU- 56 - HB3 MET 97 20.85 +/- 3.60 1.157% * 1.5396% (0.62 0.02 0.02) = 0.160% kept HG3 MET 118 - HB3 MET 97 19.17 +/- 4.76 1.615% * 1.0958% (0.44 0.02 0.02) = 0.160% kept HB2 GLU- 50 - HB3 MET 97 16.03 +/- 3.43 2.078% * 0.7152% (0.29 0.02 0.02) = 0.134% kept HB3 PRO 52 - HB3 MET 97 21.80 +/- 4.16 1.048% * 1.2774% (0.51 0.02 0.02) = 0.121% kept HA1 GLY 58 - HB3 MET 97 17.22 +/- 3.39 2.070% * 0.6258% (0.25 0.02 0.02) = 0.117% kept HG3 MET 118 - HB VAL 99 17.97 +/- 5.26 3.322% * 0.3415% (0.14 0.02 0.02) = 0.102% kept HG2 GLU- 56 - HB VAL 99 21.46 +/- 4.23 1.592% * 0.4797% (0.19 0.02 0.02) = 0.069% HB2 GLU- 50 - HB VAL 99 16.92 +/- 3.19 3.349% * 0.2229% (0.09 0.02 0.02) = 0.067% HG3 GLU- 109 - HB3 MET 97 20.62 +/- 4.46 1.241% * 0.5442% (0.22 0.02 0.02) = 0.061% HG3 MET 126 - HB VAL 99 23.32 +/- 9.70 3.809% * 0.1382% (0.06 0.02 0.02) = 0.047% HB3 PRO 52 - HB VAL 99 22.15 +/- 4.18 1.239% * 0.3981% (0.16 0.02 0.02) = 0.044% HG3 GLU- 107 - HB VAL 99 19.86 +/- 3.75 1.459% * 0.2420% (0.10 0.02 0.02) = 0.032% HG3 GLU- 109 - HB VAL 99 20.64 +/- 3.80 0.780% * 0.1696% (0.07 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 4 structures by 0.57 A, kept. Peak 1915 (2.14, 2.36, 34.32 ppm): 9 chemical-shift based assignments, quality = 0.26, support = 3.23, residual support = 36.1: O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 95.658% * 98.2569% (0.26 10.0 1.00 3.23 36.15) = 99.993% kept T HB2 ASP- 28 - HB2 LYS+ 78 16.64 +/- 3.97 0.215% * 1.2828% (0.34 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 75 - HB2 LYS+ 78 7.98 +/- 1.80 2.666% * 0.0985% (0.26 1.0 1.00 0.02 0.02) = 0.003% HG3 GLN 102 - HB2 LYS+ 78 13.49 +/- 3.19 0.366% * 0.1241% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 LYS+ 78 12.09 +/- 2.57 0.757% * 0.0254% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 21.90 +/- 4.44 0.102% * 0.1283% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB2 LYS+ 78 19.06 +/- 3.29 0.112% * 0.0254% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LYS+ 78 23.28 +/- 4.48 0.065% * 0.0299% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 LYS+ 78 25.25 +/- 5.68 0.060% * 0.0286% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1916 (1.68, 1.85, 34.48 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 0.02, residual support = 0.02: HD3 LYS+ 55 - HB2 LYS+ 66 12.13 +/- 3.89 20.895% * 27.0674% (0.87 0.02 0.02) = 39.691% kept HB VAL 99 - HB2 LYS+ 66 14.57 +/- 4.94 17.067% * 27.0674% (0.87 0.02 0.02) = 32.420% kept HB VAL 99 - HB3 LYS+ 72 11.61 +/- 2.43 21.410% * 9.3240% (0.30 0.02 0.02) = 14.010% kept HD3 LYS+ 55 - HB3 LYS+ 72 19.82 +/- 4.52 5.253% * 9.3240% (0.30 0.02 0.02) = 3.437% kept HB3 MET 126 - HB3 LYS+ 72 22.70 +/- 7.83 9.138% * 5.3260% (0.17 0.02 0.02) = 3.415% kept HB3 MET 126 - HB2 LYS+ 66 26.36 +/- 8.27 2.925% * 15.4611% (0.49 0.02 0.02) = 3.174% kept HG3 ARG+ 84 - HB3 LYS+ 72 12.63 +/- 2.49 18.053% * 1.6475% (0.05 0.02 0.02) = 2.087% kept HG3 ARG+ 84 - HB2 LYS+ 66 20.18 +/- 5.74 5.259% * 4.7827% (0.15 0.02 0.02) = 1.765% kept Distance limit 4.75 A violated in 16 structures by 3.37 A, eliminated. Peak unassigned. Peak 1917 (1.67, 1.66, 34.47 ppm): 2 diagonal assignments: HB3 MET 97 - HB3 MET 97 (0.36) kept HB VAL 99 - HB VAL 99 (0.05) kept Peak 1918 (1.51, 1.86, 34.37 ppm): 14 chemical-shift based assignments, quality = 0.549, support = 4.2, residual support = 43.2: O HB2 LYS+ 72 - HB3 LYS+ 72 1.75 +/- 0.00 65.704% * 43.2739% (0.55 10.0 1.00 3.92 43.55) = 78.709% kept O HG3 LYS+ 72 - HB3 LYS+ 72 2.82 +/- 0.19 16.657% * 44.1481% (0.56 10.0 1.00 5.38 43.55) = 20.357% kept T HG LEU 74 - HB3 LYS+ 72 6.23 +/- 1.75 3.362% * 8.5809% (0.11 1.0 10.00 2.37 3.19) = 0.799% kept T HG LEU 74 - HB2 LYS+ 66 12.52 +/- 4.53 1.208% * 3.7078% (0.11 1.0 10.00 0.88 0.34) = 0.124% kept HG LEU 43 - HB3 LYS+ 72 11.00 +/- 3.73 7.738% * 0.0383% (0.49 1.0 1.00 0.02 0.02) = 0.008% HG LEU 43 - HB2 LYS+ 66 10.60 +/- 2.31 1.153% * 0.0377% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 72 - HB2 LYS+ 66 13.48 +/- 3.02 0.416% * 0.0434% (0.55 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 80 - HB3 LYS+ 72 12.69 +/- 3.16 1.213% * 0.0136% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB2 LYS+ 66 13.28 +/- 3.22 0.363% * 0.0426% (0.54 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HB3 LYS+ 72 6.85 +/- 0.96 1.373% * 0.0098% (0.13 1.0 1.00 0.02 1.88) = 0.000% HD3 LYS+ 108 - HB2 LYS+ 66 24.88 +/- 6.57 0.178% * 0.0401% (0.51 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HB2 LYS+ 66 10.69 +/- 1.66 0.401% * 0.0097% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB3 LYS+ 72 18.47 +/- 3.69 0.083% * 0.0408% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LYS+ 66 18.97 +/- 4.86 0.151% * 0.0134% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1919 (1.11, 1.85, 34.53 ppm): 16 chemical-shift based assignments, quality = 0.72, support = 1.54, residual support = 1.79: QG2 THR 61 - HB2 LYS+ 66 6.11 +/- 2.75 19.826% * 47.2592% (0.87 1.47 1.75) = 62.180% kept HG LEU 74 - HB3 LYS+ 72 6.23 +/- 1.75 17.148% * 16.8217% (0.19 2.37 3.19) = 19.143% kept HG LEU 74 - HB2 LYS+ 66 12.52 +/- 4.53 8.133% * 29.0972% (0.89 0.88 0.34) = 15.706% kept QG2 THR 95 - HB3 LYS+ 72 7.59 +/- 1.84 9.268% * 2.3089% (0.03 2.10 2.62) = 1.420% kept QG2 THR 96 - HB3 LYS+ 72 7.74 +/- 2.43 9.993% * 1.0027% (0.15 0.18 0.02) = 0.665% kept HG3 LYS+ 32 - HB2 LYS+ 66 11.67 +/- 4.51 3.685% * 1.6222% (0.28 0.16 0.02) = 0.397% kept QG2 THR 96 - HB2 LYS+ 66 12.19 +/- 3.87 9.120% * 0.5326% (0.72 0.02 0.02) = 0.322% kept QB ALA 33 - HB2 LYS+ 66 12.07 +/- 3.27 5.548% * 0.2053% (0.28 0.02 0.02) = 0.076% QB ALA 33 - HB3 LYS+ 72 9.27 +/- 2.89 9.014% * 0.0440% (0.06 0.02 0.02) = 0.026% QG2 THR 79 - HB2 LYS+ 66 19.11 +/- 4.85 0.898% * 0.4034% (0.54 0.02 0.02) = 0.024% QG2 THR 95 - HB2 LYS+ 66 13.01 +/- 3.11 1.531% * 0.1026% (0.14 0.02 0.02) = 0.010% HG3 LYS+ 32 - HB3 LYS+ 72 11.87 +/- 2.90 2.895% * 0.0440% (0.06 0.02 0.02) = 0.008% QG2 THR 61 - HB3 LYS+ 72 14.85 +/- 2.02 0.822% * 0.1376% (0.19 0.02 0.02) = 0.008% QG2 THR 79 - HB3 LYS+ 72 13.57 +/- 2.41 1.290% * 0.0865% (0.12 0.02 0.02) = 0.007% HD3 LYS+ 111 - HB2 LYS+ 66 22.73 +/- 5.18 0.314% * 0.2734% (0.37 0.02 0.02) = 0.006% HD3 LYS+ 111 - HB3 LYS+ 72 19.42 +/- 3.67 0.514% * 0.0586% (0.08 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1920 (1.10, 1.67, 34.54 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 3.12, residual support = 4.57: HG LEU 74 - HB3 MET 97 6.86 +/- 2.17 20.014% * 76.2894% (0.69 4.04 5.49) = 64.530% kept QG2 THR 96 - HB3 MET 97 5.06 +/- 1.07 37.073% * 13.3887% (0.31 1.57 4.17) = 20.978% kept QG2 THR 95 - HB3 MET 97 5.81 +/- 1.91 35.661% * 9.5523% (0.29 1.22 1.06) = 14.397% kept QG2 THR 61 - HB3 MET 97 13.71 +/- 2.86 4.129% * 0.3598% (0.66 0.02 0.02) = 0.063% QG2 THR 79 - HB3 MET 97 13.65 +/- 3.06 1.904% * 0.3511% (0.64 0.02 0.02) = 0.028% HD3 LYS+ 111 - HB3 MET 97 21.10 +/- 5.44 1.220% * 0.0587% (0.11 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1921 (0.90, 1.66, 34.53 ppm): 14 chemical-shift based assignments, quality = 0.498, support = 2.54, residual support = 3.22: HG LEU 74 - HB3 MET 97 6.86 +/- 2.17 10.822% * 57.7029% (0.46 4.04 5.49) = 55.204% kept HG13 ILE 68 - HB3 MET 97 6.90 +/- 2.73 15.535% * 11.0566% (0.76 0.47 0.40) = 15.185% kept QG2 VAL 99 - HB3 MET 97 6.60 +/- 1.62 13.226% * 9.1037% (0.28 1.04 0.55) = 10.645% kept QG2 VAL 73 - HB3 MET 97 7.90 +/- 2.55 10.987% * 9.5693% (0.31 0.99 0.75) = 9.294% kept QD1 LEU 67 - HB3 MET 97 9.62 +/- 2.92 10.132% * 9.4173% (0.79 0.38 0.02) = 8.435% kept QG1 VAL 80 - HB3 MET 97 12.41 +/- 4.47 9.271% * 0.4285% (0.68 0.02 0.02) = 0.351% kept QG1 VAL 47 - HB3 MET 97 11.49 +/- 3.42 6.271% * 0.5084% (0.81 0.02 0.02) = 0.282% kept QG2 VAL 105 - HB3 MET 97 11.43 +/- 2.75 5.005% * 0.5118% (0.82 0.02 0.02) = 0.226% kept QG1 VAL 40 - HB3 MET 97 10.70 +/- 3.49 6.123% * 0.2300% (0.37 0.02 0.02) = 0.124% kept QG2 VAL 47 - HB3 MET 97 12.44 +/- 3.73 3.377% * 0.2699% (0.43 0.02 0.02) = 0.081% QG2 VAL 122 - HB3 MET 97 16.93 +/- 6.61 6.086% * 0.1142% (0.18 0.02 0.02) = 0.061% QG2 VAL 87 - HB3 MET 97 13.69 +/- 3.01 1.387% * 0.4853% (0.77 0.02 0.02) = 0.059% QG1 VAL 122 - HB3 MET 97 17.07 +/- 6.52 1.327% * 0.3524% (0.56 0.02 0.02) = 0.041% QG2 VAL 125 - HB3 MET 97 20.79 +/- 7.34 0.452% * 0.2497% (0.40 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1922 (8.59, 1.88, 34.05 ppm): 4 chemical-shift based assignments, quality = 0.216, support = 5.11, residual support = 18.5: HN VAL 73 - HB3 LYS+ 72 3.39 +/- 0.80 77.291% * 95.2435% (0.22 5.15 18.64) = 99.160% kept HN LYS+ 20 - HB3 LYS+ 72 8.22 +/- 2.11 15.292% * 3.8587% (0.25 0.18 0.02) = 0.795% kept HN THR 39 - HB3 LYS+ 72 13.48 +/- 3.47 3.791% * 0.4564% (0.27 0.02 0.02) = 0.023% HN VAL 80 - HB3 LYS+ 72 14.87 +/- 3.11 3.626% * 0.4415% (0.26 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1923 (8.32, 2.18, 33.96 ppm): 30 chemical-shift based assignments, quality = 0.834, support = 1.46, residual support = 1.49: HN GLY 114 - HG2 GLN 102 7.86 +/- 5.10 15.358% * 50.9355% (0.97 1.60 1.55) = 65.694% kept HN VAL 99 - HG2 GLN 102 9.80 +/- 2.69 8.119% * 33.0748% (0.78 1.29 1.43) = 22.551% kept HN GLY 114 - HG3 GLN 102 7.92 +/- 5.05 12.809% * 6.5270% (0.16 1.23 1.55) = 7.021% kept HN VAL 99 - HG3 GLN 102 10.08 +/- 2.87 8.732% * 4.3984% (0.13 1.03 1.43) = 3.225% kept HN ASN 76 - HB3 LYS+ 78 7.16 +/- 1.18 9.213% * 0.9982% (0.14 0.22 0.02) = 0.772% kept HN ASN 76 - HG2 GLN 102 11.27 +/- 2.37 2.946% * 0.6413% (0.98 0.02 0.02) = 0.159% kept HN VAL 99 - HG2 MET 126 23.20 +/-10.05 4.272% * 0.3499% (0.53 0.02 0.02) = 0.126% kept HN GLU- 50 - HG2 GLN 102 13.66 +/- 3.72 2.115% * 0.4158% (0.63 0.02 0.02) = 0.074% HN GLY 114 - HG2 MET 126 21.80 +/- 6.69 1.878% * 0.4331% (0.66 0.02 0.02) = 0.068% HN ALA 91 - HG2 GLN 102 10.73 +/- 1.89 2.952% * 0.1787% (0.27 0.02 0.02) = 0.044% HN VAL 99 - HG3 MET 126 23.05 +/-10.03 4.750% * 0.1086% (0.17 0.02 0.02) = 0.043% HN GLU- 50 - HG2 MET 126 24.70 +/- 9.96 1.634% * 0.2827% (0.43 0.02 0.02) = 0.039% HN ASN 76 - HG2 MET 126 22.89 +/- 8.71 0.872% * 0.4360% (0.66 0.02 0.02) = 0.032% HN ASN 76 - HG3 GLN 102 11.30 +/- 2.52 2.929% * 0.1067% (0.16 0.02 0.02) = 0.026% HN GLY 114 - HG3 MET 126 21.61 +/- 6.68 2.126% * 0.1344% (0.20 0.02 0.02) = 0.024% HN GLY 114 - HB3 LYS+ 78 17.53 +/- 4.39 2.563% * 0.0912% (0.14 0.02 0.02) = 0.020% HN GLU- 50 - HG3 GLN 102 13.89 +/- 3.92 2.671% * 0.0692% (0.11 0.02 0.02) = 0.016% HN VAL 99 - HB3 LYS+ 78 13.30 +/- 4.10 2.157% * 0.0737% (0.11 0.02 0.02) = 0.013% HN GLU- 109 - HG2 GLN 102 13.79 +/- 2.50 1.175% * 0.1126% (0.17 0.02 0.02) = 0.011% HN GLU- 50 - HG3 MET 126 24.66 +/- 9.68 1.169% * 0.0877% (0.13 0.02 0.02) = 0.009% HN ALA 91 - HG3 GLN 102 10.70 +/- 2.02 3.132% * 0.0297% (0.05 0.02 0.02) = 0.008% HN ASN 76 - HG3 MET 126 22.71 +/- 8.82 0.657% * 0.1353% (0.21 0.02 0.02) = 0.007% HN ALA 91 - HG2 MET 126 21.78 +/- 6.10 0.447% * 0.1215% (0.19 0.02 0.02) = 0.005% HN GLU- 109 - HG2 MET 126 23.61 +/- 7.25 0.570% * 0.0765% (0.12 0.02 0.02) = 0.004% HN GLU- 109 - HG3 GLN 102 13.61 +/- 2.52 1.258% * 0.0187% (0.03 0.02 0.02) = 0.002% HN ALA 91 - HB3 LYS+ 78 15.23 +/- 3.11 0.893% * 0.0256% (0.04 0.02 0.02) = 0.002% HN GLU- 109 - HB3 LYS+ 78 19.22 +/- 4.80 1.190% * 0.0161% (0.02 0.02 0.02) = 0.002% HN GLU- 50 - HB3 LYS+ 78 23.07 +/- 3.67 0.307% * 0.0595% (0.09 0.02 0.02) = 0.002% HN ALA 91 - HG3 MET 126 21.54 +/- 6.37 0.438% * 0.0377% (0.06 0.02 0.02) = 0.001% HN GLU- 109 - HG3 MET 126 23.52 +/- 7.29 0.669% * 0.0238% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1924 (8.22, 1.85, 33.99 ppm): 10 chemical-shift based assignments, quality = 0.637, support = 4.28, residual support = 19.3: HN VAL 94 - HB3 LYS+ 72 6.41 +/- 3.76 30.495% * 90.6702% (0.64 4.54 20.56) = 93.779% kept HN VAL 105 - HB3 LYS+ 72 8.47 +/- 4.01 23.006% * 7.5307% (0.63 0.38 0.02) = 5.876% kept HN GLU- 45 - HB3 LYS+ 72 13.62 +/- 3.63 10.637% * 0.3163% (0.51 0.02 0.02) = 0.114% kept HN LEU 67 - HB3 LYS+ 72 10.60 +/- 2.97 13.231% * 0.2178% (0.35 0.02 0.02) = 0.098% HN LYS+ 81 - HB3 LYS+ 72 15.20 +/- 3.14 5.482% * 0.2178% (0.35 0.02 0.02) = 0.040% HN SER 49 - HB3 LYS+ 72 16.04 +/- 2.66 1.977% * 0.3314% (0.53 0.02 0.02) = 0.022% HN MET 118 - HB3 LYS+ 72 16.45 +/- 3.47 2.641% * 0.2343% (0.38 0.02 0.02) = 0.021% HN LYS+ 117 - HB3 LYS+ 72 15.46 +/- 3.89 3.989% * 0.1412% (0.23 0.02 0.02) = 0.019% HN ALA 33 - HB3 LYS+ 72 10.73 +/- 3.22 7.160% * 0.0725% (0.12 0.02 0.02) = 0.018% HN GLY 58 - HB3 LYS+ 72 18.74 +/- 4.79 1.381% * 0.2678% (0.43 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 1 structures by 0.22 A, kept. Peak 1925 (7.97, 1.87, 34.08 ppm): 2 chemical-shift based assignments, quality = 0.414, support = 4.67, residual support = 43.5: O HN LYS+ 72 - HB3 LYS+ 72 3.26 +/- 0.40 90.686% * 99.9063% (0.41 10.0 4.67 43.55) = 99.990% kept HN LEU 43 - HB3 LYS+ 72 12.00 +/- 3.51 9.314% * 0.0937% (0.39 1.0 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.96, 2.20, 34.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1927 (4.79, 2.18, 34.01 ppm): 20 chemical-shift based assignments, quality = 0.598, support = 1.35, residual support = 4.57: HA LYS+ 113 - HG2 GLN 102 8.56 +/- 4.83 18.250% * 32.7128% (0.84 0.87 0.41) = 43.314% kept HA ASN 89 - HG2 GLN 102 7.74 +/- 1.64 14.006% * 27.3717% (0.22 2.80 15.69) = 27.815% kept HA PRO 116 - HG2 GLN 102 9.55 +/- 4.05 11.028% * 18.4906% (0.68 0.61 0.10) = 14.795% kept HA ASP- 115 - HG2 GLN 102 9.54 +/- 4.36 10.088% * 18.2956% (0.54 0.76 0.11) = 13.391% kept HA GLU- 107 - HG2 GLN 102 13.62 +/- 2.54 6.989% * 0.3255% (0.36 0.02 0.02) = 0.165% kept HA ASP- 115 - HG2 MET 126 20.34 +/- 6.73 4.989% * 0.3639% (0.41 0.02 0.02) = 0.132% kept HA PRO 116 - HG2 MET 126 20.15 +/- 6.09 2.254% * 0.4586% (0.51 0.02 0.02) = 0.075% HA GLU- 107 - HG2 MET 126 22.43 +/- 8.13 3.263% * 0.2467% (0.28 0.02 0.02) = 0.058% HA LYS+ 113 - HG2 MET 126 22.11 +/- 6.48 1.114% * 0.5676% (0.64 0.02 0.02) = 0.046% HA ASP- 115 - HG3 MET 126 20.17 +/- 6.68 4.452% * 0.1293% (0.14 0.02 0.02) = 0.042% HA PRO 116 - HG3 MET 126 19.98 +/- 6.23 2.814% * 0.1629% (0.18 0.02 0.02) = 0.033% HA GLU- 107 - HG3 MET 126 22.34 +/- 8.25 4.558% * 0.0876% (0.10 0.02 0.02) = 0.029% HA PRO 116 - HB3 LYS+ 78 17.74 +/- 4.25 3.295% * 0.0989% (0.11 0.02 0.02) = 0.024% HA LYS+ 113 - HG3 MET 126 21.92 +/- 6.54 1.175% * 0.2016% (0.23 0.02 0.02) = 0.017% HA ASN 89 - HG2 MET 126 20.67 +/- 6.04 1.463% * 0.1481% (0.17 0.02 0.02) = 0.016% HA ASP- 115 - HB3 LYS+ 78 18.68 +/- 4.47 2.438% * 0.0785% (0.09 0.02 0.02) = 0.014% HA LYS+ 113 - HB3 LYS+ 78 18.10 +/- 4.19 1.496% * 0.1224% (0.14 0.02 0.02) = 0.013% HA GLU- 107 - HB3 LYS+ 78 17.66 +/- 5.02 2.742% * 0.0532% (0.06 0.02 0.02) = 0.011% HA ASN 89 - HG3 MET 126 20.47 +/- 6.19 1.589% * 0.0526% (0.06 0.02 0.02) = 0.006% HA ASN 89 - HB3 LYS+ 78 14.31 +/- 2.28 1.999% * 0.0319% (0.04 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 3 structures by 0.42 A, kept. Peak 1928 (4.58, 1.87, 34.09 ppm): 3 chemical-shift based assignments, quality = 0.521, support = 4.53, residual support = 43.4: O HA LYS+ 72 - HB3 LYS+ 72 2.84 +/- 0.17 87.099% * 98.0781% (0.52 10.0 4.54 43.55) = 99.733% kept HA ASN 89 - HB3 LYS+ 72 8.22 +/- 3.33 12.598% * 1.8156% (0.32 1.0 0.60 0.02) = 0.267% kept HA ASP- 25 - HB3 LYS+ 72 20.11 +/- 2.79 0.303% * 0.1062% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1929 (1.86, 1.85, 33.93 ppm): 1 diagonal assignment: HB3 LYS+ 72 - HB3 LYS+ 72 (0.46) kept Peak 1931 (1.69, 2.28, 34.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1932 (1.68, 2.22, 34.06 ppm): 8 chemical-shift based assignments, quality = 0.462, support = 1.76, residual support = 3.31: O HB3 MET 126 - HG3 MET 126 2.76 +/- 0.28 46.539% * 76.2177% (0.51 10.0 1.00 2.00 3.31) = 76.293% kept O HB3 MET 126 - HG2 MET 126 2.69 +/- 0.26 49.578% * 22.2079% (0.30 10.0 1.00 1.00 3.31) = 23.682% kept T HB VAL 99 - HG3 MET 126 23.32 +/- 9.70 0.788% * 1.0403% (0.70 1.0 10.00 0.02 0.02) = 0.018% T HG3 ARG+ 84 - HG3 MET 126 21.09 +/- 8.26 0.780% * 0.2918% (0.20 1.0 10.00 0.02 0.02) = 0.005% HB VAL 99 - HG2 MET 126 23.51 +/- 9.62 0.598% * 0.0606% (0.41 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HG3 MET 126 26.30 +/- 9.27 0.346% * 0.1040% (0.70 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HG2 MET 126 21.20 +/- 8.11 1.086% * 0.0170% (0.11 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 MET 126 26.57 +/- 9.33 0.283% * 0.0606% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1933 (0.97, 2.18, 33.97 ppm): 24 chemical-shift based assignments, quality = 0.579, support = 0.783, residual support = 0.568: HG LEU 74 - HG2 GLN 102 7.44 +/- 2.08 13.858% * 53.2568% (0.72 1.00 0.97 0.77) = 73.347% kept T HG LEU 74 - HG3 MET 126 21.56 +/- 8.51 5.886% * 41.7376% (0.20 10.00 0.28 0.02) = 24.414% kept HG LEU 74 - HG2 MET 126 21.63 +/- 8.56 6.061% * 0.8541% (0.56 1.00 0.02 0.02) = 0.514% kept HG2 LYS+ 20 - HG2 GLN 102 7.71 +/- 2.61 16.367% * 0.2827% (0.19 1.00 0.02 0.02) = 0.460% kept QG2 ILE 29 - HG2 GLN 102 8.58 +/- 2.41 13.467% * 0.2827% (0.19 1.00 0.02 0.02) = 0.378% kept HG12 ILE 68 - HG2 GLN 102 10.39 +/- 2.72 6.307% * 0.2827% (0.19 1.00 0.02 0.02) = 0.177% kept HG2 LYS+ 20 - HG3 MET 126 22.05 +/- 8.35 1.898% * 0.8876% (0.05 1.00 0.23 0.02) = 0.167% kept HG3 LYS+ 63 - HG2 GLN 102 19.96 +/- 4.66 2.181% * 0.3971% (0.26 1.00 0.02 0.02) = 0.086% QG2 VAL 62 - HG2 GLN 102 14.34 +/- 3.27 3.900% * 0.2204% (0.14 1.00 0.02 0.02) = 0.085% QG2 ILE 29 - HG2 MET 126 19.39 +/- 6.99 3.453% * 0.2209% (0.14 1.00 0.02 0.02) = 0.076% HG12 ILE 68 - HG2 MET 126 22.68 +/- 8.15 3.207% * 0.2209% (0.14 1.00 0.02 0.02) = 0.070% HG LEU 74 - HB3 LYS+ 78 12.31 +/- 2.01 4.814% * 0.1387% (0.09 1.00 0.02 0.02) = 0.066% HG2 LYS+ 20 - HG2 MET 126 22.13 +/- 8.40 2.065% * 0.2209% (0.14 1.00 0.02 0.02) = 0.045% HG12 ILE 68 - HG3 MET 126 22.61 +/- 8.02 2.961% * 0.0785% (0.05 1.00 0.02 0.02) = 0.023% QG2 VAL 62 - HG2 MET 126 22.63 +/- 7.94 1.006% * 0.1722% (0.11 1.00 0.02 0.02) = 0.017% QG2 ILE 29 - HG3 MET 126 19.36 +/- 6.72 2.190% * 0.0785% (0.05 1.00 0.02 0.02) = 0.017% HG3 LYS+ 63 - HG2 MET 126 29.63 +/- 9.44 0.498% * 0.3103% (0.20 1.00 0.02 0.02) = 0.015% HG2 LYS+ 20 - HB3 LYS+ 78 15.00 +/- 3.36 2.854% * 0.0359% (0.02 1.00 0.02 0.02) = 0.010% HG12 ILE 68 - HB3 LYS+ 78 16.43 +/- 2.97 2.722% * 0.0359% (0.02 1.00 0.02 0.02) = 0.010% QG2 VAL 62 - HG3 MET 126 22.57 +/- 7.76 0.891% * 0.0612% (0.04 1.00 0.02 0.02) = 0.005% HG3 LYS+ 63 - HG3 MET 126 29.45 +/- 9.21 0.431% * 0.1102% (0.07 1.00 0.02 0.02) = 0.005% QG2 ILE 29 - HB3 LYS+ 78 16.90 +/- 2.37 1.290% * 0.0359% (0.02 1.00 0.02 0.02) = 0.005% QG2 VAL 62 - HB3 LYS+ 78 20.61 +/- 4.50 1.179% * 0.0280% (0.02 1.00 0.02 0.02) = 0.003% HG3 LYS+ 63 - HB3 LYS+ 78 26.75 +/- 6.03 0.517% * 0.0504% (0.03 1.00 0.02 0.02) = 0.003% Distance limit 5.22 A violated in 4 structures by 0.76 A, kept. Peak 1934 (0.82, 1.85, 33.98 ppm): 12 chemical-shift based assignments, quality = 0.573, support = 3.47, residual support = 17.1: T QG1 VAL 94 - HB3 LYS+ 72 4.69 +/- 2.94 28.952% * 70.8888% (0.65 10.00 3.77 20.56) = 80.167% kept T HG LEU 74 - HB3 LYS+ 72 6.23 +/- 1.75 18.567% * 25.1569% (0.23 10.00 2.37 3.19) = 18.245% kept QD2 LEU 67 - HB3 LYS+ 72 8.58 +/- 2.72 9.907% * 1.5050% (0.37 1.00 0.75 0.02) = 0.582% kept QB ALA 93 - HB3 LYS+ 72 7.51 +/- 3.49 9.810% * 1.3375% (0.25 1.00 1.01 0.02) = 0.513% kept QD2 LEU 17 - HB3 LYS+ 72 7.00 +/- 2.79 15.015% * 0.8064% (0.60 1.00 0.25 0.02) = 0.473% kept QD2 LEU 90 - HB3 LYS+ 72 9.20 +/- 3.33 3.025% * 0.0592% (0.55 1.00 0.02 0.02) = 0.007% QD1 ILE 100 - HB3 LYS+ 72 8.72 +/- 2.63 10.371% * 0.0096% (0.09 1.00 0.02 0.02) = 0.004% QD1 ILE 29 - HB3 LYS+ 72 11.68 +/- 2.36 1.664% * 0.0568% (0.52 1.00 0.02 0.02) = 0.004% HG2 LYS+ 113 - HB3 LYS+ 72 16.26 +/- 3.39 0.772% * 0.0703% (0.65 1.00 0.02 0.02) = 0.002% HG3 LYS+ 113 - HB3 LYS+ 72 16.45 +/- 3.32 0.685% * 0.0695% (0.64 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HB3 LYS+ 72 17.30 +/- 4.16 0.679% * 0.0242% (0.22 1.00 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LYS+ 72 17.30 +/- 3.93 0.552% * 0.0158% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1935 (0.69, 1.85, 33.99 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 4.78, residual support = 17.8: QG2 VAL 94 - HB3 LYS+ 72 4.06 +/- 2.59 46.640% * 68.0221% (0.64 5.40 20.56) = 86.087% kept QD1 ILE 19 - HB3 LYS+ 72 6.31 +/- 1.80 21.323% * 11.6285% (0.67 0.89 1.10) = 6.728% kept HG12 ILE 19 - HB3 LYS+ 72 7.54 +/- 2.17 14.171% * 14.6041% (0.63 1.19 1.10) = 5.616% kept QG2 ILE 101 - HB3 LYS+ 72 8.10 +/- 1.97 11.132% * 5.0898% (0.33 0.78 0.02) = 1.537% kept HG LEU 67 - HB3 LYS+ 72 11.61 +/- 2.71 2.854% * 0.2226% (0.57 0.02 0.02) = 0.017% HG2 PRO 59 - HB3 LYS+ 72 18.12 +/- 5.47 0.890% * 0.2134% (0.54 0.02 0.02) = 0.005% QG1 VAL 62 - HB3 LYS+ 72 15.36 +/- 3.23 1.439% * 0.1195% (0.30 0.02 0.02) = 0.005% QG2 ILE 48 - HB3 LYS+ 72 12.63 +/- 1.93 1.551% * 0.1000% (0.26 0.02 0.02) = 0.004% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1936 (0.58, 2.18, 34.00 ppm): 8 chemical-shift based assignments, quality = 0.815, support = 0.599, residual support = 2.36: T QD1 LEU 23 - HG2 GLN 102 6.64 +/- 4.31 33.754% * 82.8986% (0.85 10.00 0.58 1.44) = 92.228% kept T QD1 LEU 23 - HG2 MET 126 18.68 +/- 6.74 9.533% * 12.8279% (0.75 10.00 0.10 0.02) = 4.031% kept QD1 ILE 101 - HG2 GLN 102 5.83 +/- 1.22 27.666% * 4.0656% (0.15 1.00 1.61 27.81) = 3.707% kept QD1 ILE 101 - HG2 MET 126 18.03 +/- 7.12 9.280% * 0.0448% (0.13 1.00 0.02 0.02) = 0.014% QD1 LEU 23 - HG3 MET 126 18.62 +/- 6.51 3.845% * 0.1030% (0.30 1.00 0.02 0.02) = 0.013% QD1 ILE 101 - HG3 MET 126 17.94 +/- 7.09 6.144% * 0.0182% (0.05 1.00 0.02 0.02) = 0.004% QD1 ILE 101 - HB3 LYS+ 78 9.45 +/- 2.10 8.437% * 0.0063% (0.02 1.00 0.02 0.02) = 0.002% QD1 LEU 23 - HB3 LYS+ 78 15.79 +/- 2.53 1.340% * 0.0356% (0.11 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 2 structures by 0.29 A, kept. Peak 1937 (8.93, 2.23, 33.85 ppm): 15 chemical-shift based assignments, quality = 0.266, support = 0.831, residual support = 1.83: HN GLN 102 - HG3 MET 126 20.81 +/- 7.70 6.298% * 37.7314% (0.18 1.20 3.01) = 42.067% kept HN ARG+ 22 - HG3 MET 126 22.83 +/- 7.43 4.142% * 32.8488% (0.58 0.32 0.02) = 24.088% kept HN GLN 102 - HG2 MET 126 21.00 +/- 7.68 6.799% * 14.6450% (0.07 1.20 3.01) = 17.626% kept HN GLN 102 - HB2 LYS+ 113 11.27 +/- 3.55 19.391% * 1.8218% (0.02 0.53 0.41) = 6.254% kept HN PHE 21 - HG2 MET 126 22.63 +/- 8.08 3.786% * 4.9865% (0.28 0.10 0.02) = 3.342% kept HN PHE 21 - HG3 MET 126 22.58 +/- 7.87 3.858% * 2.5346% (0.72 0.02 0.02) = 1.731% kept HN THR 96 - HG3 MET 126 24.13 +/- 9.29 3.538% * 2.2630% (0.64 0.02 0.02) = 1.417% kept HN ARG+ 22 - HG2 MET 126 22.97 +/- 7.74 5.317% * 0.7977% (0.23 0.02 0.02) = 0.751% kept HN THR 96 - HG2 MET 126 24.35 +/- 9.39 4.567% * 0.8796% (0.25 0.02 0.02) = 0.711% kept HN MET 97 - HG3 MET 126 23.94 +/- 9.66 7.335% * 0.4950% (0.14 0.02 0.02) = 0.643% kept HN ARG+ 22 - HB2 LYS+ 113 13.43 +/- 4.58 14.111% * 0.2247% (0.06 0.02 0.02) = 0.561% kept HN PHE 21 - HB2 LYS+ 113 13.94 +/- 3.71 9.917% * 0.2775% (0.08 0.02 0.02) = 0.487% kept HN MET 97 - HG2 MET 126 24.13 +/- 9.73 4.393% * 0.1924% (0.05 0.02 0.02) = 0.150% kept HN THR 96 - HB2 LYS+ 113 19.38 +/- 4.19 3.189% * 0.2478% (0.07 0.02 0.02) = 0.140% kept HN MET 97 - HB2 LYS+ 113 18.65 +/- 3.52 3.359% * 0.0542% (0.02 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 14 structures by 2.66 A, kept. Peak 1938 (7.59, 2.01, 33.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1939 (4.71, 2.24, 33.89 ppm): 5 chemical-shift based assignments, quality = 0.265, support = 0.02, residual support = 0.02: HA2 GLY 30 - HG3 MET 126 23.38 +/- 8.36 15.692% * 34.8481% (0.42 0.02 0.02) = 29.596% kept HA ASN 119 - HG3 MET 126 16.23 +/- 4.88 33.294% * 12.3996% (0.15 0.02 0.02) = 22.343% kept HA PRO 31 - HG3 MET 126 24.01 +/- 8.43 17.494% * 22.7447% (0.28 0.02 0.02) = 21.535% kept HA ASN 89 - HG3 MET 126 20.47 +/- 6.19 20.992% * 13.4914% (0.16 0.02 0.02) = 15.328% kept HA THR 61 - HG3 MET 126 26.76 +/- 9.74 12.528% * 16.5161% (0.20 0.02 0.02) = 11.199% kept Distance limit 5.50 A violated in 18 structures by 7.87 A, eliminated. Peak unassigned. Peak 1940 (4.69, 2.11, 33.83 ppm): 5 chemical-shift based assignments, quality = 0.0859, support = 3.69, residual support = 12.9: HA ASN 89 - HG3 GLN 102 7.67 +/- 1.82 34.547% * 62.9556% (0.07 4.35 15.69) = 81.839% kept HA ASN 119 - HG3 GLN 102 13.15 +/- 3.44 11.137% * 31.5771% (0.17 0.92 0.38) = 13.234% kept HA TYR 83 - HG3 GLN 102 9.95 +/- 3.94 27.162% * 4.4268% (0.08 0.26 0.02) = 4.525% kept HA2 GLY 30 - HG3 GLN 102 11.08 +/- 2.97 20.732% * 0.2807% (0.07 0.02 0.02) = 0.219% kept HA THR 61 - HG3 GLN 102 16.85 +/- 3.16 6.421% * 0.7598% (0.19 0.02 0.02) = 0.184% kept Distance limit 5.50 A violated in 6 structures by 1.08 A, kept. Peak 1944 (2.33, 2.33, 33.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1945 (2.20, 2.16, 33.79 ppm): 3 diagonal assignments: HG2 MET 126 - HG2 MET 126 (0.25) kept HG2 GLN 102 - HG2 GLN 102 (0.18) kept HB2 LYS+ 113 - HB2 LYS+ 113 (0.06) kept Peak 1946 (2.21, 2.23, 33.83 ppm): 3 diagonal assignments: HG3 MET 126 - HG3 MET 126 (0.72) kept HG2 MET 126 - HG2 MET 126 (0.19) kept HB2 LYS+ 113 - HB2 LYS+ 113 (0.08) kept Peak 1949 (1.91, 2.23, 33.79 ppm): 36 chemical-shift based assignments, quality = 0.502, support = 0.924, residual support = 2.84: T HB3 GLN 102 - HG3 MET 126 20.64 +/- 8.00 4.296% * 72.8840% (0.60 10.00 1.06 3.01) = 78.450% kept T HB3 GLN 102 - HG2 MET 126 20.85 +/- 7.88 3.300% * 12.9577% (0.19 10.00 0.58 3.01) = 10.716% kept T HB3 GLN 102 - HB2 LYS+ 113 10.30 +/- 3.87 7.387% * 2.3039% (0.11 10.00 0.19 0.41) = 4.264% kept T HG2 GLU- 18 - HG3 MET 126 21.85 +/- 8.25 1.360% * 6.0251% (0.23 10.00 0.23 0.02) = 2.053% kept T HG2 GLU- 18 - HB2 LYS+ 113 13.89 +/- 4.66 4.101% * 1.6019% (0.04 10.00 0.33 1.11) = 1.646% kept HB2 LEU 23 - HB2 LYS+ 113 12.46 +/- 6.23 7.547% * 0.4455% (0.10 1.00 0.40 1.22) = 0.842% kept HG2 PRO 112 - HB2 LYS+ 113 6.51 +/- 0.65 12.984% * 0.2285% (0.03 1.00 0.64 14.22) = 0.743% kept T HB3 GLU- 56 - HG3 MET 126 27.36 +/-10.61 0.821% * 1.2727% (0.55 10.00 0.02 0.02) = 0.262% kept HB3 MET 118 - HG3 MET 126 18.21 +/- 7.02 7.076% * 0.1185% (0.52 1.00 0.02 0.02) = 0.210% kept T HG2 GLU- 18 - HG2 MET 126 21.96 +/- 8.46 4.038% * 0.1729% (0.08 10.00 0.02 0.02) = 0.175% kept HB3 PRO 35 - HG3 MET 126 28.49 +/- 9.54 4.300% * 0.1085% (0.47 1.00 0.02 0.02) = 0.117% kept HB2 LEU 23 - HG2 MET 126 23.55 +/- 8.36 1.544% * 0.2023% (0.17 1.00 0.10 0.02) = 0.078% T HB3 GLU- 56 - HG2 MET 126 27.56 +/-10.75 0.699% * 0.4132% (0.18 10.00 0.02 0.02) = 0.072% HB3 CYS 123 - HG3 MET 126 10.71 +/- 1.44 2.812% * 0.0861% (0.37 1.00 0.02 0.02) = 0.061% T HB3 GLU- 56 - HB2 LYS+ 113 19.22 +/- 5.67 1.028% * 0.2287% (0.10 10.00 0.02 0.02) = 0.059% HB3 GLU- 54 - HB2 LYS+ 113 16.93 +/- 7.45 6.440% * 0.0241% (0.10 1.00 0.02 0.02) = 0.039% HB3 MET 118 - HG2 MET 126 18.44 +/- 6.54 2.451% * 0.0385% (0.17 1.00 0.02 0.02) = 0.024% HB3 GLU- 54 - HG3 MET 126 26.82 +/- 8.39 0.681% * 0.1342% (0.58 1.00 0.02 0.02) = 0.023% HB3 CYS 123 - HG2 MET 126 10.72 +/- 1.34 3.109% * 0.0279% (0.12 1.00 0.02 0.02) = 0.022% HB2 LEU 23 - HG3 MET 126 23.49 +/- 8.11 0.594% * 0.1231% (0.54 1.00 0.02 0.02) = 0.018% HB2 PRO 116 - HB2 LYS+ 113 8.76 +/- 2.24 8.290% * 0.0087% (0.04 1.00 0.02 0.02) = 0.018% HB3 PRO 35 - HG2 MET 126 28.56 +/- 9.51 1.734% * 0.0352% (0.15 1.00 0.02 0.02) = 0.015% HB3 MET 118 - HB2 LYS+ 113 12.50 +/- 2.81 2.404% * 0.0213% (0.09 1.00 0.02 0.02) = 0.013% HD3 LYS+ 63 - HG3 MET 126 30.06 +/- 9.71 0.313% * 0.1416% (0.62 1.00 0.02 0.02) = 0.011% HB ILE 29 - HB2 LYS+ 113 14.34 +/- 4.40 2.530% * 0.0155% (0.07 1.00 0.02 0.02) = 0.010% HB3 GLU- 54 - HG2 MET 126 26.96 +/- 8.55 0.811% * 0.0436% (0.19 1.00 0.02 0.02) = 0.009% HB3 CYS 123 - HB2 LYS+ 113 18.00 +/- 5.57 2.152% * 0.0155% (0.07 1.00 0.02 0.02) = 0.008% HB ILE 29 - HG3 MET 126 23.00 +/- 7.50 0.356% * 0.0861% (0.37 1.00 0.02 0.02) = 0.008% HD3 LYS+ 63 - HB2 LYS+ 113 22.77 +/- 6.13 1.149% * 0.0254% (0.11 1.00 0.02 0.02) = 0.007% HG2 PRO 112 - HG3 MET 126 22.65 +/- 7.29 0.725% * 0.0395% (0.17 1.00 0.02 0.02) = 0.007% HB2 PRO 116 - HG3 MET 126 19.87 +/- 5.61 0.586% * 0.0484% (0.21 1.00 0.02 0.02) = 0.007% HD3 LYS+ 63 - HG2 MET 126 30.23 +/- 9.97 0.273% * 0.0460% (0.20 1.00 0.02 0.02) = 0.003% HB ILE 29 - HG2 MET 126 23.08 +/- 7.79 0.362% * 0.0279% (0.12 1.00 0.02 0.02) = 0.003% HB2 PRO 116 - HG2 MET 126 20.04 +/- 5.47 0.615% * 0.0157% (0.07 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HG2 MET 126 22.76 +/- 7.34 0.706% * 0.0128% (0.06 1.00 0.02 0.02) = 0.002% HB3 PRO 35 - HB2 LYS+ 113 24.70 +/- 4.43 0.425% * 0.0195% (0.08 1.00 0.02 0.02) = 0.002% Distance limit 4.47 A violated in 5 structures by 0.97 A, kept. Peak 1951 (1.85, 0.68, 33.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1952 (0.73, 2.01, 33.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1954 (3.70, 1.67, 33.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1958 (8.35, 1.80, 33.11 ppm): 42 chemical-shift based assignments, quality = 0.223, support = 3.26, residual support = 24.9: O HN LYS+ 108 - HB3 LYS+ 108 3.56 +/- 0.36 17.697% * 75.7404% (0.21 10.0 3.25 29.91) = 78.919% kept HN GLU- 109 - HB3 LYS+ 108 3.51 +/- 0.79 20.318% * 16.0970% (0.26 1.0 3.55 6.63) = 19.256% kept HN GLY 114 - HB3 LYS+ 113 3.40 +/- 1.01 23.172% * 0.7144% (0.04 1.0 0.99 1.94) = 0.975% kept HN GLU- 50 - HB3 LYS+ 44 8.68 +/- 2.39 2.370% * 5.6277% (0.53 1.0 0.60 4.24) = 0.785% kept HN GLY 71 - HB3 LYS+ 44 13.73 +/- 3.56 1.584% * 0.1519% (0.43 1.0 0.02 0.02) = 0.014% HN GLU- 50 - HB2 LYS+ 117 16.50 +/- 5.58 3.075% * 0.0309% (0.09 1.0 0.02 0.02) = 0.006% HN GLU- 50 - HB3 LYS+ 117 16.65 +/- 5.97 2.184% * 0.0309% (0.09 1.0 0.02 0.02) = 0.004% HN ALA 103 - HB3 LYS+ 113 9.88 +/- 3.56 1.812% * 0.0368% (0.10 1.0 0.02 0.02) = 0.004% HN GLU- 109 - HB3 LYS+ 113 12.39 +/- 2.78 0.970% * 0.0650% (0.18 1.0 0.02 0.02) = 0.004% HN GLU- 50 - HB3 LYS+ 113 16.99 +/- 5.25 1.430% * 0.0421% (0.12 1.0 0.02 0.02) = 0.004% HN ASN 76 - HB2 LYS+ 117 15.15 +/- 5.13 7.321% * 0.0074% (0.02 1.0 0.02 0.02) = 0.003% HN ALA 103 - HB3 LYS+ 44 15.43 +/- 2.53 0.275% * 0.1635% (0.46 1.0 0.02 0.02) = 0.003% HN ALA 103 - HB3 LYS+ 108 12.98 +/- 2.22 0.614% * 0.0513% (0.15 1.0 0.02 0.02) = 0.002% HN LYS+ 108 - HB3 LYS+ 44 23.16 +/- 4.91 0.125% * 0.2412% (0.68 1.0 0.02 0.02) = 0.002% HN LYS+ 108 - HB3 LYS+ 113 13.65 +/- 3.07 0.554% * 0.0543% (0.15 1.0 0.02 0.02) = 0.002% HN ALA 103 - HB2 LYS+ 117 11.08 +/- 3.15 1.000% * 0.0271% (0.08 1.0 0.02 0.02) = 0.002% HN LYS+ 108 - HB2 LYS+ 117 16.11 +/- 4.95 0.670% * 0.0399% (0.11 1.0 0.02 0.02) = 0.002% HN GLU- 109 - HB3 LYS+ 44 23.92 +/- 4.53 0.081% * 0.2887% (0.82 1.0 0.02 0.02) = 0.001% HN ALA 103 - HB3 LYS+ 117 11.66 +/- 2.91 0.769% * 0.0271% (0.08 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HB2 PRO 59 9.86 +/- 2.66 2.330% * 0.0089% (0.03 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HB2 LYS+ 117 16.06 +/- 4.17 0.426% * 0.0478% (0.14 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 117 9.79 +/- 1.80 1.817% * 0.0106% (0.03 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HB3 LYS+ 117 16.70 +/- 4.82 0.420% * 0.0399% (0.11 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 LYS+ 117 15.72 +/- 5.17 2.162% * 0.0074% (0.02 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HB3 LYS+ 117 16.52 +/- 4.07 0.326% * 0.0478% (0.14 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB2 LYS+ 117 9.69 +/- 1.66 1.457% * 0.0106% (0.03 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 44 17.78 +/- 3.95 0.234% * 0.0643% (0.18 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 LYS+ 113 15.32 +/- 4.50 1.257% * 0.0100% (0.03 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 LYS+ 44 18.36 +/- 3.92 0.279% * 0.0446% (0.13 1.0 0.02 0.02) = 0.001% HN GLY 71 - HB3 LYS+ 108 19.76 +/- 5.37 0.207% * 0.0477% (0.13 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 108 14.94 +/- 3.34 0.468% * 0.0202% (0.06 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HB3 LYS+ 108 23.09 +/- 6.29 0.124% * 0.0587% (0.17 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 113 18.08 +/- 3.37 0.160% * 0.0342% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB2 PRO 59 17.52 +/- 4.85 0.599% * 0.0072% (0.02 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB2 LYS+ 117 18.12 +/- 4.63 0.157% * 0.0252% (0.07 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 117 18.80 +/- 4.57 0.150% * 0.0252% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 103 - HB2 PRO 59 18.17 +/- 4.84 0.453% * 0.0078% (0.02 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 108 17.84 +/- 4.08 0.239% * 0.0140% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB2 PRO 59 24.37 +/- 8.12 0.162% * 0.0137% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 PRO 59 24.09 +/- 7.99 0.179% * 0.0115% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB2 PRO 59 18.39 +/- 4.17 0.217% * 0.0031% (0.01 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB2 PRO 59 21.62 +/- 4.54 0.154% * 0.0021% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1959 (8.33, 1.71, 33.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1960 (8.27, 1.69, 33.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1961 (8.24, 2.03, 33.03 ppm): 30 chemical-shift based assignments, quality = 0.153, support = 3.61, residual support = 20.2: O HN VAL 105 - HB VAL 105 2.94 +/- 0.50 31.546% * 58.9470% (0.15 10.0 3.47 20.12) = 77.085% kept HN THR 106 - HB VAL 105 3.90 +/- 0.49 18.249% * 16.6549% (0.19 1.0 4.42 18.28) = 12.599% kept HN GLU- 45 - HB2 LYS+ 44 3.81 +/- 0.98 20.623% * 10.4811% (0.12 1.0 4.23 26.03) = 8.960% kept HN SER 49 - HB2 LYS+ 44 7.66 +/- 1.85 2.783% * 5.2899% (0.52 1.0 0.50 2.44) = 0.610% kept HN VAL 94 - HB VAL 105 9.16 +/- 2.65 2.596% * 3.2991% (0.16 1.0 1.03 1.54) = 0.355% kept HN LEU 67 - HB2 LYS+ 44 8.23 +/- 2.86 4.976% * 1.1223% (0.55 1.0 0.10 3.03) = 0.231% kept HN GLY 58 - HB3 LYS+ 110 21.36 +/- 6.68 2.714% * 0.3331% (0.83 1.0 0.02 0.02) = 0.037% HN THR 106 - HB3 LYS+ 110 9.23 +/- 3.00 5.049% * 0.1757% (0.44 1.0 0.02 0.02) = 0.037% HN LYS+ 81 - HB3 LYS+ 110 15.96 +/- 5.46 1.649% * 0.3309% (0.82 1.0 0.02 0.02) = 0.023% HN VAL 105 - HB3 LYS+ 110 9.68 +/- 3.02 1.741% * 0.1373% (0.34 1.0 0.02 0.02) = 0.010% HN MET 118 - HB3 LYS+ 110 13.93 +/- 2.97 0.535% * 0.3331% (0.83 1.0 0.02 0.12) = 0.007% HN ASP- 115 - HB3 LYS+ 110 12.01 +/- 2.69 1.075% * 0.1497% (0.37 1.0 0.02 0.02) = 0.007% HN LYS+ 81 - HB VAL 105 13.42 +/- 3.64 0.796% * 0.1421% (0.35 1.0 0.02 0.02) = 0.005% HN MET 118 - HB VAL 105 14.02 +/- 3.16 0.689% * 0.1431% (0.36 1.0 0.02 0.02) = 0.004% HN GLY 58 - HB2 LYS+ 44 13.57 +/- 2.40 0.435% * 0.2221% (0.55 1.0 0.02 2.74) = 0.004% HN LEU 67 - HB3 LYS+ 110 20.76 +/- 4.80 0.271% * 0.3309% (0.82 1.0 0.02 0.02) = 0.004% HN ASP- 115 - HB VAL 105 13.46 +/- 3.26 1.157% * 0.0643% (0.16 1.0 0.02 0.02) = 0.003% HN VAL 94 - HB3 LYS+ 110 15.76 +/- 4.44 0.488% * 0.1497% (0.37 1.0 0.02 0.02) = 0.003% HN SER 49 - HB3 LYS+ 110 21.24 +/- 4.20 0.181% * 0.3158% (0.79 1.0 0.02 0.02) = 0.002% HN MET 118 - HB2 LYS+ 44 19.86 +/- 3.59 0.237% * 0.2221% (0.55 1.0 0.02 0.02) = 0.002% HN GLY 58 - HB VAL 105 20.90 +/- 6.73 0.359% * 0.1431% (0.36 1.0 0.02 0.02) = 0.002% HN LEU 67 - HB VAL 105 17.07 +/- 3.44 0.319% * 0.1421% (0.35 1.0 0.02 0.02) = 0.002% HN ASP- 115 - HB2 LYS+ 44 17.68 +/- 3.66 0.350% * 0.0998% (0.25 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 LYS+ 44 21.08 +/- 3.82 0.265% * 0.1171% (0.29 1.0 0.02 0.02) = 0.001% HN SER 49 - HB VAL 105 19.81 +/- 3.63 0.138% * 0.1356% (0.34 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 LYS+ 44 17.28 +/- 2.96 0.187% * 0.0998% (0.25 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 LYS+ 44 23.36 +/- 3.47 0.084% * 0.2206% (0.55 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 LYS+ 44 18.29 +/- 2.66 0.176% * 0.0915% (0.23 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB3 LYS+ 110 21.67 +/- 4.01 0.180% * 0.0743% (0.18 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB VAL 105 19.01 +/- 3.23 0.152% * 0.0319% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1963 (4.26, 1.79, 33.17 ppm): 48 chemical-shift based assignments, quality = 0.233, support = 3.47, residual support = 29.5: O HA LYS+ 108 - HB3 LYS+ 108 2.61 +/- 0.30 44.237% * 75.1268% (0.23 10.0 3.51 29.91) = 98.394% kept HA2 GLY 114 - HB3 LYS+ 113 5.10 +/- 0.59 6.980% * 3.3925% (0.25 1.0 0.83 1.94) = 0.701% kept HD3 PRO 59 - HB3 LYS+ 44 12.21 +/- 3.38 1.203% * 14.1132% (0.63 1.0 1.37 0.33) = 0.503% kept HA ARG+ 84 - HB3 LYS+ 113 11.61 +/- 4.40 3.267% * 2.5146% (0.24 1.0 0.64 2.19) = 0.243% kept HA VAL 65 - HB3 LYS+ 44 10.57 +/- 4.12 8.250% * 0.2277% (0.70 1.0 0.02 0.02) = 0.056% HA PRO 52 - HB3 LYS+ 44 13.48 +/- 3.75 2.305% * 0.2064% (0.63 1.0 0.02 0.02) = 0.014% HA GLU- 75 - HB3 LYS+ 44 16.54 +/- 4.01 1.589% * 0.2837% (0.87 1.0 0.02 0.02) = 0.013% HD3 PRO 59 - HB3 LYS+ 108 24.10 +/- 8.29 4.185% * 0.0899% (0.28 1.0 0.02 0.02) = 0.011% HA SER 85 - HB3 LYS+ 108 13.17 +/- 3.77 2.234% * 0.0899% (0.28 1.0 0.02 0.02) = 0.006% HA ALA 91 - HB3 LYS+ 108 13.61 +/- 3.93 1.906% * 0.0851% (0.26 1.0 0.02 0.02) = 0.005% HA ASN 89 - HB3 LYS+ 44 16.25 +/- 2.63 0.531% * 0.2551% (0.78 1.0 0.02 0.02) = 0.004% HA GLU- 56 - HB3 LYS+ 44 15.34 +/- 3.97 0.492% * 0.2689% (0.83 1.0 0.02 0.02) = 0.004% HA SER 85 - HB3 LYS+ 113 10.11 +/- 2.55 1.771% * 0.0686% (0.21 1.0 0.02 0.11) = 0.004% HA VAL 73 - HB3 LYS+ 44 14.85 +/- 3.53 0.624% * 0.1630% (0.50 1.0 0.02 0.02) = 0.003% HA PRO 59 - HB3 LYS+ 44 12.93 +/- 2.92 0.611% * 0.1610% (0.49 1.0 0.02 0.33) = 0.003% HA2 GLY 114 - HB3 LYS+ 44 17.68 +/- 4.05 0.397% * 0.2466% (0.76 1.0 0.02 0.02) = 0.003% HA PRO 52 - HB3 LYS+ 113 17.76 +/- 5.88 1.392% * 0.0686% (0.21 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HB3 LYS+ 108 14.29 +/- 4.83 0.849% * 0.1035% (0.32 1.0 0.02 0.02) = 0.003% HA ASN 89 - HB3 LYS+ 113 11.18 +/- 2.22 1.032% * 0.0848% (0.26 1.0 0.02 0.02) = 0.003% HA GLU- 75 - HB3 LYS+ 113 14.77 +/- 4.14 0.744% * 0.0943% (0.29 1.0 0.02 0.02) = 0.002% HA ASN 89 - HB3 LYS+ 108 13.21 +/- 2.64 0.602% * 0.1111% (0.34 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HB3 LYS+ 44 20.33 +/- 3.73 0.251% * 0.2375% (0.73 1.0 0.02 0.02) = 0.002% HA THR 106 - HB3 LYS+ 108 7.98 +/- 0.59 1.837% * 0.0309% (0.09 1.0 0.02 0.22) = 0.002% HA SER 85 - HB3 LYS+ 44 18.64 +/- 2.95 0.241% * 0.2064% (0.63 1.0 0.02 0.02) = 0.001% HA ALA 91 - HB3 LYS+ 113 14.13 +/- 3.75 0.736% * 0.0649% (0.20 1.0 0.02 0.02) = 0.001% HA ALA 91 - HB3 LYS+ 44 19.21 +/- 3.08 0.228% * 0.1953% (0.60 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HB3 LYS+ 113 16.86 +/- 6.71 2.346% * 0.0166% (0.05 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HB3 LYS+ 108 16.23 +/- 3.58 0.357% * 0.1074% (0.33 1.0 0.02 0.02) = 0.001% HA LEU 90 - HB3 LYS+ 108 14.14 +/- 3.40 1.926% * 0.0191% (0.06 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 LYS+ 113 13.81 +/- 2.61 0.610% * 0.0573% (0.18 1.0 0.02 0.02) = 0.001% HA PRO 59 - HB3 LYS+ 108 24.77 +/- 8.73 0.458% * 0.0701% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB3 LYS+ 108 17.75 +/- 3.64 0.232% * 0.1236% (0.38 1.0 0.02 0.02) = 0.001% HA VAL 65 - HB3 LYS+ 108 25.28 +/- 6.69 0.275% * 0.0992% (0.30 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HB3 LYS+ 108 25.01 +/- 7.81 0.231% * 0.1172% (0.36 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 LYS+ 44 24.10 +/- 5.09 0.144% * 0.1724% (0.53 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HB3 LYS+ 113 18.89 +/- 4.86 0.274% * 0.0894% (0.27 1.0 0.02 0.02) = 0.001% HA LEU 90 - HB3 LYS+ 113 12.69 +/- 3.80 1.454% * 0.0146% (0.04 1.0 0.02 0.02) = 0.001% HA VAL 73 - HB3 LYS+ 113 15.21 +/- 3.03 0.384% * 0.0542% (0.17 1.0 0.02 0.02) = 0.001% HA VAL 73 - HB3 LYS+ 108 17.00 +/- 3.64 0.277% * 0.0710% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HB3 LYS+ 44 16.08 +/- 3.00 0.373% * 0.0498% (0.15 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HB3 LYS+ 113 18.63 +/- 4.24 0.246% * 0.0686% (0.21 1.0 0.02 0.02) = 0.001% HA THR 106 - HB3 LYS+ 113 13.30 +/- 2.96 0.710% * 0.0236% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 108 24.20 +/- 7.29 0.157% * 0.0899% (0.28 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 44 17.77 +/- 3.74 0.320% * 0.0439% (0.13 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 44 21.17 +/- 3.71 0.163% * 0.0709% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB3 LYS+ 113 19.44 +/- 5.13 0.205% * 0.0535% (0.16 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LYS+ 113 20.79 +/- 3.25 0.126% * 0.0757% (0.23 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 108 23.36 +/- 7.96 0.241% * 0.0217% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1965 (4.12, 2.03, 33.02 ppm): 30 chemical-shift based assignments, quality = 0.249, support = 3.37, residual support = 16.6: O HA LYS+ 44 - HB2 LYS+ 44 2.71 +/- 0.26 25.932% * 31.4561% (0.28 10.0 1.00 3.74 19.39) = 51.673% kept O HA VAL 105 - HB VAL 105 2.51 +/- 0.24 32.160% * 13.4840% (0.12 10.0 1.00 3.97 20.12) = 27.469% kept T HB2 SER 88 - HB3 LYS+ 110 10.70 +/- 4.86 7.289% * 31.8864% (0.39 1.0 10.00 1.44 1.39) = 14.723% kept T HB2 SER 88 - HB VAL 105 8.17 +/- 3.60 9.788% * 5.5949% (0.13 1.0 10.00 0.76 8.16) = 3.469% kept HA ASN 89 - HB VAL 105 6.23 +/- 1.40 3.404% * 8.2715% (0.29 1.0 1.00 5.10 24.04) = 1.784% kept HB THR 106 - HB VAL 105 6.46 +/- 0.86 2.331% * 3.3220% (0.26 1.0 1.00 2.26 18.28) = 0.490% kept HA ASN 89 - HB3 LYS+ 110 11.04 +/- 3.33 0.967% * 4.1960% (0.87 1.0 1.00 0.86 0.33) = 0.257% kept T HA VAL 105 - HB3 LYS+ 110 9.77 +/- 3.12 2.791% * 0.4049% (0.36 1.0 10.00 0.02 0.02) = 0.072% HB THR 106 - HB3 LYS+ 110 9.47 +/- 3.39 7.638% * 0.0883% (0.79 1.0 1.00 0.02 0.02) = 0.043% HA THR 46 - HB2 LYS+ 44 7.38 +/- 0.77 1.428% * 0.0388% (0.35 1.0 1.00 0.02 2.71) = 0.004% T HB2 SER 88 - HB2 LYS+ 44 17.52 +/- 3.46 0.201% * 0.2532% (0.23 1.0 10.00 0.02 0.02) = 0.003% HD2 PRO 59 - HB2 LYS+ 44 12.87 +/- 3.05 0.686% * 0.0490% (0.44 1.0 1.00 0.02 0.33) = 0.002% HD2 PRO 59 - HB3 LYS+ 110 21.67 +/- 6.73 0.363% * 0.0854% (0.76 1.0 1.00 0.02 0.02) = 0.002% T HA VAL 105 - HB2 LYS+ 44 19.71 +/- 3.34 0.103% * 0.2321% (0.21 1.0 10.00 0.02 0.02) = 0.002% HA ARG+ 53 - HB3 LYS+ 110 20.07 +/- 6.32 0.226% * 0.0951% (0.85 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - HB VAL 105 12.80 +/- 4.35 0.864% * 0.0225% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - HB2 LYS+ 44 13.80 +/- 3.56 1.522% * 0.0087% (0.08 1.0 1.00 0.02 0.44) = 0.001% HA ASN 89 - HB2 LYS+ 44 16.42 +/- 2.68 0.200% * 0.0558% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - HB2 LYS+ 44 15.18 +/- 3.04 0.257% * 0.0388% (0.35 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - HB2 LYS+ 44 16.06 +/- 3.47 0.174% * 0.0545% (0.49 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - HB3 LYS+ 110 19.27 +/- 4.45 0.114% * 0.0677% (0.60 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HB VAL 105 20.71 +/- 7.09 0.247% * 0.0285% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 110 22.27 +/- 4.61 0.085% * 0.0677% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 LYS+ 44 22.32 +/- 4.03 0.086% * 0.0506% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 LYS+ 110 21.20 +/- 3.79 0.077% * 0.0549% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB VAL 105 14.49 +/- 4.83 0.654% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HB VAL 105 21.88 +/- 5.17 0.081% * 0.0317% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 110 20.23 +/- 4.92 0.149% * 0.0152% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB VAL 105 18.33 +/- 3.02 0.107% * 0.0183% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 105 20.45 +/- 3.43 0.077% * 0.0225% (0.20 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 1972 (2.10, 2.09, 32.97 ppm): 3 diagonal assignments: HB2 LYS+ 110 - HB2 LYS+ 110 (0.80) kept HB VAL 87 - HB VAL 87 (0.52) kept HB VAL 125 - HB VAL 125 (0.28) kept Peak 1974 (2.04, 2.03, 33.01 ppm): 2 diagonal assignments: HB3 LYS+ 110 - HB3 LYS+ 110 (0.80) kept HB2 LYS+ 44 - HB2 LYS+ 44 (0.27) kept Peak 1988 (1.78, 1.79, 33.13 ppm): 3 diagonal assignments: HB3 LYS+ 44 - HB3 LYS+ 44 (0.34) kept HB3 LYS+ 108 - HB3 LYS+ 108 (0.17) kept HB3 LYS+ 113 - HB3 LYS+ 113 (0.13) kept Peak 1992 (1.63, 2.03, 32.94 ppm): 33 chemical-shift based assignments, quality = 0.28, support = 2.33, residual support = 15.7: O HG3 LYS+ 110 - HB3 LYS+ 110 2.52 +/- 0.23 34.093% * 44.9246% (0.27 10.0 1.00 2.93 16.12) = 59.498% kept O HG2 LYS+ 110 - HB3 LYS+ 110 2.76 +/- 0.25 25.754% * 37.4029% (0.30 10.0 1.00 1.50 16.12) = 37.420% kept T HG3 ARG+ 84 - HB3 LYS+ 110 12.22 +/- 5.56 3.308% * 11.8796% (0.24 1.0 10.00 0.59 0.02) = 1.526% kept HB2 LEU 67 - HB2 LYS+ 44 6.97 +/- 3.45 14.893% * 2.5449% (0.28 1.0 1.00 1.08 3.03) = 1.472% kept T HG12 ILE 101 - HB2 LYS+ 44 14.47 +/- 4.15 2.563% * 0.4693% (0.28 1.0 10.00 0.02 0.02) = 0.047% T HG12 ILE 101 - HB3 LYS+ 110 15.32 +/- 3.82 0.245% * 1.4915% (0.89 1.0 10.00 0.02 0.02) = 0.014% HG3 LYS+ 78 - HB VAL 105 14.38 +/- 5.18 4.501% * 0.0202% (0.12 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 101 - HB VAL 105 10.47 +/- 3.20 2.365% * 0.0288% (0.17 1.0 1.00 0.02 0.02) = 0.003% HG LEU 23 - HB2 LYS+ 44 12.99 +/- 3.11 1.360% * 0.0491% (0.29 1.0 1.00 0.02 0.02) = 0.003% HG LEU 23 - HB3 LYS+ 110 15.70 +/- 4.76 0.401% * 0.1559% (0.93 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HB3 LYS+ 110 18.75 +/- 4.89 0.447% * 0.1045% (0.63 1.0 1.00 0.02 0.02) = 0.002% HB ILE 100 - HB2 LYS+ 44 13.20 +/- 4.26 0.691% * 0.0469% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - HB3 LYS+ 110 16.77 +/- 3.57 0.153% * 0.1492% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - HB2 LYS+ 44 11.36 +/- 3.01 0.767% * 0.0267% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 67 - HB3 LYS+ 110 20.49 +/- 4.34 0.117% * 0.1492% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - HB VAL 105 13.54 +/- 3.22 0.528% * 0.0288% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - HB3 LYS+ 110 17.36 +/- 3.62 0.178% * 0.0850% (0.51 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HB3 LYS+ 110 18.96 +/- 4.82 0.167% * 0.0724% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 105 10.73 +/- 3.65 1.387% * 0.0087% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HB2 LYS+ 44 20.71 +/- 3.58 0.091% * 0.1268% (0.08 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 17 - HB3 LYS+ 110 14.72 +/- 4.20 0.397% * 0.0283% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HB2 LYS+ 44 12.56 +/- 3.44 0.434% * 0.0228% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB VAL 105 10.42 +/- 3.03 1.227% * 0.0078% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 105 10.94 +/- 3.32 0.982% * 0.0096% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HB VAL 105 11.03 +/- 3.55 1.462% * 0.0055% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 105 15.86 +/- 3.70 0.213% * 0.0301% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 105 17.09 +/- 3.45 0.190% * 0.0288% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HB VAL 105 13.94 +/- 3.05 0.308% * 0.0140% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HB2 LYS+ 44 14.29 +/- 3.10 0.409% * 0.0089% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB VAL 105 16.01 +/- 2.52 0.170% * 0.0164% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 44 22.39 +/- 4.11 0.070% * 0.0329% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LYS+ 44 22.76 +/- 3.89 0.065% * 0.0157% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LYS+ 44 22.92 +/- 3.68 0.063% * 0.0141% (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 1997 (0.92, 2.03, 32.99 ppm): 45 chemical-shift based assignments, quality = 0.121, support = 2.93, residual support = 18.9: O QG2 VAL 105 - HB VAL 105 2.12 +/- 0.02 23.573% * 34.0242% (0.12 10.0 2.91 20.12) = 52.359% kept O QG1 VAL 105 - HB VAL 105 2.13 +/- 0.01 23.255% * 26.9434% (0.10 10.0 3.17 20.12) = 40.902% kept QD1 LEU 67 - HB2 LYS+ 44 6.17 +/- 3.30 8.443% * 7.2423% (0.27 1.0 1.92 3.03) = 3.992% kept QG2 VAL 87 - HB3 LYS+ 110 9.70 +/- 3.62 1.528% * 8.0892% (0.69 1.0 0.83 0.02) = 0.807% kept HG LEU 74 - HB VAL 105 10.00 +/- 3.83 1.781% * 4.8637% (0.13 1.0 2.68 3.47) = 0.565% kept QG1 VAL 47 - HB2 LYS+ 44 6.21 +/- 1.81 1.964% * 3.6944% (0.24 1.0 1.11 1.33) = 0.474% kept QG2 VAL 62 - HB2 LYS+ 44 7.99 +/- 3.02 2.504% * 1.4617% (0.07 1.0 1.52 1.86) = 0.239% kept HG13 ILE 68 - HB2 LYS+ 44 9.13 +/- 1.92 0.601% * 5.4080% (0.30 1.0 1.29 6.78) = 0.212% kept QG2 VAL 73 - HB VAL 105 8.02 +/- 3.24 1.960% * 1.4930% (0.21 1.0 0.51 1.90) = 0.191% kept HG LEU 74 - HB2 LYS+ 44 12.72 +/- 3.41 0.357% * 4.0765% (0.24 1.0 1.22 1.29) = 0.095% QG1 VAL 105 - HB3 LYS+ 110 7.54 +/- 3.20 6.668% * 0.1206% (0.43 1.0 0.02 0.02) = 0.052% QG2 VAL 105 - HB3 LYS+ 110 7.39 +/- 2.90 3.481% * 0.1523% (0.54 1.0 0.02 0.02) = 0.035% QG2 VAL 99 - HB2 LYS+ 44 12.14 +/- 3.57 4.491% * 0.1041% (0.37 1.0 0.02 0.02) = 0.031% HG12 ILE 29 - HB2 LYS+ 44 9.79 +/- 2.72 5.911% * 0.0218% (0.08 1.0 0.02 0.02) = 0.008% QG2 VAL 73 - HB3 LYS+ 110 13.25 +/- 3.43 0.214% * 0.2596% (0.92 1.0 0.02 0.02) = 0.004% QG2 VAL 87 - HB VAL 105 9.26 +/- 2.45 1.218% * 0.0436% (0.15 1.0 0.02 0.14) = 0.003% QD1 LEU 17 - HB3 LYS+ 110 11.66 +/- 3.40 0.386% * 0.1309% (0.46 1.0 0.02 0.02) = 0.003% QG2 VAL 87 - HB2 LYS+ 44 15.39 +/- 3.68 0.528% * 0.0799% (0.28 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - HB VAL 105 8.93 +/- 2.59 1.431% * 0.0293% (0.10 1.0 0.02 0.02) = 0.003% QG2 ILE 29 - HB2 LYS+ 44 7.19 +/- 2.78 2.724% * 0.0149% (0.05 1.0 0.02 0.02) = 0.003% QG2 VAL 99 - HB3 LYS+ 110 16.00 +/- 3.57 0.151% * 0.2544% (0.90 1.0 0.02 0.02) = 0.003% QG1 VAL 80 - HB3 LYS+ 110 13.57 +/- 4.14 0.536% * 0.0599% (0.21 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HB2 LYS+ 44 12.21 +/- 2.71 0.533% * 0.0535% (0.19 1.0 0.02 0.02) = 0.002% QG1 VAL 80 - HB VAL 105 10.69 +/- 3.49 1.803% * 0.0134% (0.05 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HB2 LYS+ 44 13.73 +/- 3.09 0.212% * 0.1062% (0.38 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB2 LYS+ 44 9.40 +/- 2.01 1.424% * 0.0149% (0.05 1.0 0.02 6.78) = 0.001% HG LEU 74 - HB3 LYS+ 110 15.15 +/- 3.55 0.125% * 0.1627% (0.58 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 110 17.63 +/- 3.89 0.090% * 0.1848% (0.65 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HB3 LYS+ 110 17.77 +/- 3.66 0.072% * 0.2055% (0.73 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB VAL 105 12.97 +/- 2.84 0.216% * 0.0568% (0.20 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HB VAL 105 12.97 +/- 3.42 0.251% * 0.0459% (0.16 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB3 LYS+ 110 17.94 +/- 3.67 0.062% * 0.1631% (0.58 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB3 LYS+ 110 14.63 +/- 3.42 0.206% * 0.0364% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LYS+ 44 15.75 +/- 2.97 0.106% * 0.0623% (0.22 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 LYS+ 110 16.88 +/- 4.05 0.106% * 0.0532% (0.19 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 105 14.94 +/- 2.71 0.092% * 0.0413% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LYS+ 44 17.14 +/- 2.91 0.067% * 0.0493% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 110 19.67 +/- 3.87 0.066% * 0.0471% (0.17 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 105 13.06 +/- 3.85 0.365% * 0.0081% (0.03 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LYS+ 110 17.62 +/- 4.15 0.081% * 0.0364% (0.13 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 105 16.49 +/- 2.91 0.073% * 0.0365% (0.13 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 LYS+ 44 19.23 +/- 3.56 0.060% * 0.0245% (0.09 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 105 13.30 +/- 2.95 0.143% * 0.0081% (0.03 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 105 15.33 +/- 3.75 0.096% * 0.0119% (0.04 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 105 18.28 +/- 2.79 0.046% * 0.0105% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1998 (8.07, 1.97, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.294, support = 3.23, residual support = 31.0: O HN VAL 122 - HB VAL 122 2.60 +/- 0.49 83.759% * 67.2564% (0.26 10.0 3.20 32.60) = 93.192% kept HN CYS 121 - HB VAL 122 5.54 +/- 1.05 12.694% * 32.3946% (0.71 1.0 3.56 8.79) = 6.802% kept HN LYS+ 110 - HB VAL 122 16.57 +/- 5.49 1.156% * 0.1820% (0.71 1.0 0.02 0.02) = 0.003% HN LYS+ 110 - HB3 LYS+ 55 21.52 +/- 6.20 1.147% * 0.0705% (0.28 1.0 0.02 0.02) = 0.001% HN CYS 121 - HB3 LYS+ 55 21.49 +/- 6.80 0.719% * 0.0705% (0.28 1.0 0.02 0.02) = 0.001% HN VAL 122 - HB3 LYS+ 55 22.48 +/- 7.22 0.524% * 0.0260% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1999 (4.67, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2000 (4.53, 1.79, 32.73 ppm): 28 chemical-shift based assignments, quality = 0.445, support = 0.963, residual support = 0.749: HA ASN 89 - HB2 LYS+ 117 11.13 +/- 2.81 6.819% * 33.3471% (0.52 1.07 0.52) = 36.518% kept HA ASN 89 - HB3 LYS+ 117 11.79 +/- 2.63 5.299% * 30.6531% (0.50 1.03 0.52) = 26.084% kept HA ASN 89 - HB3 PRO 116 9.42 +/- 1.66 9.229% * 16.0044% (0.23 1.19 1.76) = 23.721% kept HA LEU 17 - HB2 LYS+ 117 12.67 +/- 4.18 6.478% * 8.0901% (0.57 0.24 0.02) = 8.417% kept HA LEU 17 - HB3 PRO 116 11.42 +/- 2.89 6.260% * 1.1052% (0.25 0.08 0.02) = 1.111% kept HA LYS+ 55 - HB3 LYS+ 63 10.83 +/- 4.00 11.143% * 0.2908% (0.24 0.02 0.46) = 0.520% kept HA LEU 17 - HB3 LYS+ 117 13.38 +/- 3.91 4.305% * 0.6494% (0.55 0.02 0.02) = 0.449% kept HA LYS+ 78 - HB3 LYS+ 117 18.90 +/- 5.28 1.995% * 1.0333% (0.87 0.02 0.02) = 0.331% kept HB THR 46 - HB3 LYS+ 63 13.15 +/- 2.84 6.918% * 0.2908% (0.24 0.02 0.02) = 0.323% kept HA LYS+ 78 - HB2 LYS+ 117 18.52 +/- 4.79 1.806% * 1.0755% (0.91 0.02 0.02) = 0.312% kept HA LEU 17 - HB3 LYS+ 63 18.92 +/- 3.30 2.045% * 0.7072% (0.60 0.02 0.02) = 0.232% kept HA THR 79 - HB2 LYS+ 117 17.50 +/- 3.85 2.139% * 0.6309% (0.53 0.02 0.02) = 0.217% kept HA THR 79 - HB3 LYS+ 117 17.79 +/- 4.23 2.115% * 0.6062% (0.51 0.02 0.02) = 0.206% kept HA LYS+ 78 - HB3 LYS+ 63 27.02 +/- 6.12 0.885% * 1.1253% (0.95 0.02 0.02) = 0.160% kept HA VAL 73 - HB2 LYS+ 117 14.96 +/- 3.94 3.194% * 0.2943% (0.25 0.02 0.02) = 0.151% kept HB THR 46 - HB2 LYS+ 117 18.59 +/- 5.04 3.184% * 0.2779% (0.23 0.02 0.02) = 0.142% kept HA LYS+ 78 - HB3 PRO 116 17.59 +/- 4.10 1.718% * 0.4646% (0.39 0.02 0.02) = 0.128% kept HB THR 46 - HB3 LYS+ 117 18.69 +/- 5.15 2.882% * 0.2670% (0.22 0.02 0.02) = 0.124% kept HA VAL 73 - HB3 LYS+ 117 15.70 +/- 3.81 2.694% * 0.2828% (0.24 0.02 0.02) = 0.122% kept HA LYS+ 55 - HB3 LYS+ 117 17.98 +/- 5.41 2.763% * 0.2670% (0.22 0.02 0.02) = 0.118% kept HA ASN 89 - HB3 LYS+ 63 21.06 +/- 2.99 1.105% * 0.6511% (0.55 0.02 0.02) = 0.116% kept HA LYS+ 55 - HB2 LYS+ 117 17.92 +/- 5.17 2.304% * 0.2779% (0.23 0.02 0.02) = 0.103% kept HA VAL 73 - HB3 PRO 116 13.94 +/- 3.11 4.890% * 0.1271% (0.11 0.02 0.02) = 0.100% HA THR 79 - HB3 PRO 116 16.43 +/- 2.86 2.186% * 0.2726% (0.23 0.02 0.02) = 0.096% HA THR 79 - HB3 LYS+ 63 27.29 +/- 5.46 0.635% * 0.6602% (0.56 0.02 0.02) = 0.067% HA VAL 73 - HB3 LYS+ 63 20.81 +/- 3.24 1.201% * 0.3079% (0.26 0.02 0.02) = 0.059% HB THR 46 - HB3 PRO 116 18.52 +/- 4.23 1.926% * 0.1201% (0.10 0.02 0.02) = 0.037% HA LYS+ 55 - HB3 PRO 116 17.73 +/- 3.97 1.881% * 0.1201% (0.10 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 7 structures by 1.33 A, kept. Too many assignments. Peak unassigned. Peak 2001 (4.00, 1.96, 32.85 ppm): 21 chemical-shift based assignments, quality = 0.262, support = 1.02, residual support = 0.916: HA ASN 89 - HB2 PRO 116 8.70 +/- 1.43 17.470% * 20.3976% (0.05 1.00 1.95 1.76) = 51.584% kept T HA LYS+ 44 - HB3 LYS+ 55 12.97 +/- 2.94 8.575% * 19.6408% (0.43 10.00 0.02 0.02) = 24.379% kept T HA LYS+ 44 - HB VAL 122 22.71 +/- 4.64 1.697% * 33.3796% (0.73 10.00 0.02 0.02) = 8.201% kept HB3 SER 77 - HB VAL 122 17.90 +/- 9.23 7.915% * 3.0224% (0.66 1.00 0.02 0.02) = 3.463% kept HA ASN 89 - HB VAL 122 14.46 +/- 4.54 6.501% * 3.3512% (0.73 1.00 0.02 0.02) = 3.154% kept T HA LYS+ 44 - HB2 PRO 116 17.26 +/- 3.38 5.205% * 2.0834% (0.05 10.00 0.02 0.02) = 1.570% kept HB THR 95 - HB VAL 122 20.00 +/- 7.64 6.525% * 1.6426% (0.36 1.00 0.02 0.02) = 1.552% kept HA1 GLY 92 - HB VAL 122 17.33 +/- 6.37 5.135% * 1.6426% (0.36 1.00 0.02 0.02) = 1.221% kept HA ASN 89 - HB3 LYS+ 55 17.96 +/- 4.93 3.857% * 1.9718% (0.43 1.00 0.02 0.02) = 1.101% kept HB THR 39 - HB3 LYS+ 55 18.65 +/- 3.26 2.651% * 1.8330% (0.40 1.00 0.02 0.02) = 0.703% kept HB THR 38 - HB VAL 122 23.16 +/- 7.64 1.869% * 1.9106% (0.42 1.00 0.02 0.02) = 0.517% kept HB THR 39 - HB VAL 122 25.32 +/- 5.69 1.143% * 3.1152% (0.68 1.00 0.02 0.02) = 0.515% kept HB THR 38 - HB3 LYS+ 55 20.51 +/- 4.03 2.463% * 1.1242% (0.25 1.00 0.02 0.02) = 0.401% kept HA1 GLY 92 - HB2 PRO 116 14.16 +/- 3.05 4.772% * 0.5687% (0.02 1.00 0.11 0.02) = 0.393% kept HB3 SER 77 - HB3 LYS+ 55 24.70 +/- 4.94 1.514% * 1.7784% (0.39 1.00 0.02 0.02) = 0.390% kept HA1 GLY 92 - HB3 LYS+ 55 22.73 +/- 5.24 1.684% * 0.9665% (0.21 1.00 0.02 0.02) = 0.236% kept HB3 SER 77 - HB2 PRO 116 15.70 +/- 4.71 7.138% * 0.1886% (0.04 1.00 0.02 0.02) = 0.195% kept HB THR 95 - HB3 LYS+ 55 22.36 +/- 3.93 1.294% * 0.9665% (0.21 1.00 0.02 0.02) = 0.181% kept HB THR 39 - HB2 PRO 116 21.98 +/- 4.89 3.851% * 0.1944% (0.04 1.00 0.02 0.02) = 0.108% kept HB THR 95 - HB2 PRO 116 16.70 +/- 3.92 5.792% * 0.1025% (0.02 1.00 0.02 0.02) = 0.086% HB THR 38 - HB2 PRO 116 20.37 +/- 5.37 2.948% * 0.1192% (0.03 1.00 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 12 structures by 1.93 A, kept. Peak 2018 (1.75, 2.03, 32.81 ppm): 20 chemical-shift based assignments, quality = 0.15, support = 0.848, residual support = 0.215: T HB2 ARG+ 84 - HB3 PRO 112 11.27 +/- 5.16 8.595% * 34.8370% (0.11 10.00 1.01 0.27) = 39.031% kept T HB2 ARG+ 84 - HB2 PRO 112 11.39 +/- 4.74 8.017% * 36.5520% (0.12 10.00 1.01 0.27) = 38.195% kept T HB2 ARG+ 84 - HB3 LYS+ 110 11.67 +/- 6.27 11.505% * 4.3928% (0.72 10.00 0.02 0.02) = 6.588% kept T HB3 GLU- 18 - HB2 PRO 112 13.63 +/- 4.93 6.082% * 8.1754% (0.06 10.00 0.48 0.02) = 6.481% kept T HB3 GLU- 18 - HB3 PRO 112 13.43 +/- 4.79 6.211% * 7.8157% (0.05 10.00 0.48 0.02) = 6.327% kept T HB3 GLU- 18 - HB3 LYS+ 110 15.23 +/- 4.06 2.887% * 2.0820% (0.34 10.00 0.02 0.02) = 0.784% kept HB3 ARG+ 53 - HB VAL 62 13.81 +/- 4.23 4.805% * 1.1935% (0.11 1.00 0.37 0.02) = 0.748% kept HB VAL 94 - HB3 PRO 112 14.72 +/- 4.46 5.682% * 0.8601% (0.12 1.00 0.24 0.02) = 0.637% kept HB VAL 94 - HB2 PRO 112 14.95 +/- 4.38 3.546% * 0.8997% (0.12 1.00 0.24 0.02) = 0.416% kept T HB3 GLU- 18 - HB VAL 62 17.78 +/- 3.21 1.945% * 0.6519% (0.11 10.00 0.02 0.02) = 0.165% kept HB VAL 94 - HB3 LYS+ 110 15.09 +/- 4.14 2.531% * 0.4603% (0.75 1.00 0.02 0.02) = 0.152% kept T HB2 ARG+ 84 - HB VAL 62 23.87 +/- 5.05 0.625% * 1.3755% (0.22 10.00 0.02 0.02) = 0.112% kept HB3 GLU- 50 - HB3 LYS+ 110 19.71 +/- 6.01 4.257% * 0.1743% (0.28 1.00 0.02 0.02) = 0.097% HB3 ARG+ 53 - HB3 LYS+ 110 19.91 +/- 6.24 3.330% * 0.2082% (0.34 1.00 0.02 0.02) = 0.090% HB3 GLU- 50 - HB VAL 62 10.96 +/- 3.85 11.073% * 0.0546% (0.09 1.00 0.02 0.02) = 0.079% HB3 ARG+ 53 - HB2 PRO 112 16.47 +/- 5.89 7.036% * 0.0343% (0.06 1.00 0.02 0.02) = 0.031% HB3 ARG+ 53 - HB3 PRO 112 16.46 +/- 5.81 6.107% * 0.0327% (0.05 1.00 0.02 0.02) = 0.026% HB VAL 94 - HB VAL 62 19.38 +/- 3.63 1.387% * 0.1441% (0.24 1.00 0.02 0.02) = 0.026% HB3 GLU- 50 - HB2 PRO 112 16.94 +/- 4.75 2.230% * 0.0287% (0.05 1.00 0.02 0.02) = 0.008% HB3 GLU- 50 - HB3 PRO 112 16.83 +/- 4.61 2.148% * 0.0274% (0.04 1.00 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 8 structures by 1.74 A, kept. Not enough quality. Peak unassigned. Peak 2019 (1.61, 2.12, 32.96 ppm): 30 chemical-shift based assignments, quality = 0.211, support = 2.33, residual support = 16.1: O HG2 LYS+ 110 - HB2 LYS+ 110 2.75 +/- 0.24 35.439% * 57.1581% (0.21 10.0 2.96 16.12) = 57.563% kept O HG3 LYS+ 110 - HB2 LYS+ 110 2.77 +/- 0.25 35.614% * 41.8855% (0.21 10.0 1.48 16.12) = 42.391% kept HG2 LYS+ 110 - HB VAL 87 11.55 +/- 5.80 9.026% * 0.0694% (0.26 1.0 0.02 0.02) = 0.018% HG3 LYS+ 110 - HB VAL 87 11.70 +/- 5.79 8.715% * 0.0686% (0.25 1.0 0.02 0.02) = 0.017% HG12 ILE 101 - HB VAL 87 13.26 +/- 3.63 1.712% * 0.0425% (0.16 1.0 0.02 0.02) = 0.002% HB3 LEU 17 - HB VAL 87 10.97 +/- 2.71 1.119% * 0.0628% (0.23 1.0 0.02 0.02) = 0.002% HG LEU 23 - HB VAL 87 12.55 +/- 4.18 1.312% * 0.0368% (0.14 1.0 0.02 0.02) = 0.001% HB ILE 100 - HB VAL 87 15.19 +/- 3.58 0.738% * 0.0425% (0.16 1.0 0.02 0.02) = 0.001% HB3 LEU 17 - HB2 LYS+ 110 15.42 +/- 4.29 0.464% * 0.0517% (0.19 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB VAL 87 17.76 +/- 4.01 0.316% * 0.0628% (0.23 1.0 0.02 0.02) = 0.001% HB3 LYS+ 32 - HB VAL 87 16.51 +/- 4.42 0.849% * 0.0216% (0.08 1.0 0.02 0.02) = 0.001% HD3 LYS+ 32 - HB VAL 87 17.27 +/- 4.30 0.307% * 0.0561% (0.21 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 110 19.58 +/- 5.00 0.292% * 0.0517% (0.19 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 87 16.97 +/- 3.54 0.323% * 0.0425% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 23 - HB2 LYS+ 110 16.12 +/- 4.83 0.429% * 0.0303% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LYS+ 110 16.17 +/- 3.61 0.293% * 0.0350% (0.13 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 125 22.73 +/- 6.77 0.337% * 0.0203% (0.08 1.0 0.02 0.02) = 0.000% HB ILE 100 - HB2 LYS+ 110 17.41 +/- 3.19 0.187% * 0.0350% (0.13 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HB2 LYS+ 110 21.03 +/- 4.37 0.175% * 0.0350% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 125 22.61 +/- 6.84 0.291% * 0.0201% (0.07 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LYS+ 110 21.78 +/- 4.47 0.117% * 0.0462% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 125 26.54 +/- 8.87 0.257% * 0.0164% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LYS+ 110 21.24 +/- 5.00 0.222% * 0.0178% (0.07 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 125 24.16 +/- 9.66 0.198% * 0.0184% (0.07 1.0 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 125 23.45 +/- 6.60 0.270% * 0.0108% (0.04 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 125 21.30 +/- 7.19 0.230% * 0.0124% (0.05 1.0 0.02 0.02) = 0.000% HB ILE 100 - HB VAL 125 23.27 +/- 6.56 0.205% * 0.0124% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 125 26.42 +/- 8.70 0.365% * 0.0063% (0.02 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HB VAL 125 22.88 +/- 6.01 0.119% * 0.0184% (0.07 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 125 26.54 +/- 6.07 0.077% * 0.0124% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2020 (1.53, 2.03, 32.90 ppm): 40 chemical-shift based assignments, quality = 0.078, support = 1.84, residual support = 4.01: T HG LEU 74 - HB VAL 105 10.00 +/- 3.83 6.734% * 40.2374% (0.03 10.00 2.68 3.47) = 50.875% kept HG LEU 43 - HB2 LYS+ 44 5.84 +/- 1.16 11.479% * 11.5004% (0.15 1.00 0.97 8.07) = 24.788% kept T HG LEU 74 - HB2 LYS+ 44 12.72 +/- 3.41 2.820% * 35.7404% (0.04 10.00 1.22 1.29) = 18.923% kept QG2 VAL 80 - HB3 LYS+ 110 13.61 +/- 4.97 5.951% * 1.4469% (0.91 1.00 0.02 0.02) = 1.617% kept HG3 LYS+ 72 - HB VAL 105 10.72 +/- 4.71 6.522% * 0.4136% (0.05 1.00 0.10 0.02) = 0.507% kept HB2 LYS+ 72 - HB VAL 105 10.12 +/- 4.64 7.644% * 0.3024% (0.04 1.00 0.10 0.02) = 0.434% kept HB3 LEU 23 - HB3 LYS+ 110 15.87 +/- 4.71 1.679% * 1.1612% (0.73 1.00 0.02 0.02) = 0.366% kept T HG LEU 74 - HB3 LYS+ 110 15.15 +/- 3.55 0.840% * 2.3201% (0.15 10.00 0.02 0.02) = 0.366% kept HD3 LYS+ 108 - HB3 LYS+ 110 8.34 +/- 2.12 6.627% * 0.2540% (0.16 1.00 0.02 0.02) = 0.316% kept HB3 LEU 90 - HB3 LYS+ 110 12.94 +/- 4.10 4.590% * 0.3616% (0.23 1.00 0.02 0.14) = 0.312% kept QG2 THR 24 - HB3 LYS+ 110 14.51 +/- 5.32 1.869% * 0.6502% (0.41 1.00 0.02 0.02) = 0.228% kept HG13 ILE 29 - HB3 LYS+ 110 17.10 +/- 4.45 2.089% * 0.4947% (0.31 1.00 0.02 0.02) = 0.194% kept QG2 VAL 80 - HB VAL 105 11.41 +/- 3.62 2.891% * 0.2509% (0.16 1.00 0.02 0.02) = 0.136% kept HG13 ILE 29 - HB2 LYS+ 44 9.84 +/- 2.89 5.446% * 0.1244% (0.08 1.00 0.02 0.02) = 0.127% kept HB3 LEU 23 - HB2 LYS+ 44 13.42 +/- 3.28 1.777% * 0.2921% (0.18 1.00 0.02 0.02) = 0.097% HG3 LYS+ 72 - HB3 LYS+ 110 17.43 +/- 4.15 0.913% * 0.4947% (0.31 1.00 0.02 0.02) = 0.085% HB2 LYS+ 72 - HB3 LYS+ 110 16.63 +/- 4.26 1.143% * 0.3616% (0.23 1.00 0.02 0.02) = 0.078% HB3 LEU 90 - HB VAL 105 9.07 +/- 2.42 5.748% * 0.0627% (0.04 1.00 0.02 0.02) = 0.068% HG13 ILE 29 - HB VAL 62 11.52 +/- 2.96 4.953% * 0.0635% (0.04 1.00 0.02 0.02) = 0.059% HG LEU 43 - HB3 LYS+ 110 21.36 +/- 3.11 0.302% * 0.9381% (0.59 1.00 0.02 0.02) = 0.053% HB3 LEU 23 - HB VAL 62 14.17 +/- 3.43 1.323% * 0.1490% (0.09 1.00 0.02 0.02) = 0.037% HB3 LEU 23 - HB VAL 105 16.40 +/- 3.57 0.967% * 0.2014% (0.13 1.00 0.02 0.02) = 0.037% T HG LEU 74 - HB VAL 62 16.78 +/- 3.74 0.636% * 0.2977% (0.02 10.00 0.02 0.02) = 0.036% HD3 LYS+ 108 - HB VAL 105 11.22 +/- 2.71 3.917% * 0.0440% (0.03 1.00 0.02 0.02) = 0.032% QG2 THR 24 - HB2 LYS+ 44 14.44 +/- 2.49 0.841% * 0.1635% (0.10 1.00 0.02 0.02) = 0.026% HG LEU 43 - HB VAL 62 13.05 +/- 2.68 1.108% * 0.1204% (0.08 1.00 0.02 0.02) = 0.025% QG2 VAL 80 - HB2 LYS+ 44 19.89 +/- 3.41 0.353% * 0.3639% (0.23 1.00 0.02 0.02) = 0.024% QG2 THR 24 - HB VAL 105 15.54 +/- 3.51 1.031% * 0.1128% (0.07 1.00 0.02 0.02) = 0.022% HG3 LYS+ 72 - HB2 LYS+ 44 14.33 +/- 2.67 0.921% * 0.1244% (0.08 1.00 0.02 0.02) = 0.022% HB2 LYS+ 72 - HB2 LYS+ 44 13.86 +/- 2.89 1.083% * 0.0909% (0.06 1.00 0.02 0.02) = 0.019% HG13 ILE 29 - HB VAL 105 15.64 +/- 3.84 1.026% * 0.0858% (0.05 1.00 0.02 0.02) = 0.017% QG2 VAL 80 - HB VAL 62 21.98 +/- 4.63 0.459% * 0.1856% (0.12 1.00 0.02 0.02) = 0.016% HG LEU 43 - HB VAL 105 17.58 +/- 2.85 0.463% * 0.1627% (0.10 1.00 0.02 0.02) = 0.014% HG3 LYS+ 72 - HB VAL 62 18.00 +/- 3.47 0.999% * 0.0635% (0.04 1.00 0.02 0.02) = 0.012% QG2 THR 24 - HB VAL 62 15.07 +/- 3.15 0.714% * 0.0834% (0.05 1.00 0.02 0.02) = 0.011% HB3 LEU 90 - HB2 LYS+ 44 18.37 +/- 4.52 0.539% * 0.0909% (0.06 1.00 0.02 0.02) = 0.009% HB2 LYS+ 72 - HB VAL 62 17.62 +/- 3.53 0.820% * 0.0464% (0.03 1.00 0.02 0.02) = 0.007% HB3 LEU 90 - HB VAL 62 21.13 +/- 4.55 0.370% * 0.0464% (0.03 1.00 0.02 0.02) = 0.003% HD3 LYS+ 108 - HB2 LYS+ 44 26.16 +/- 5.38 0.158% * 0.0639% (0.04 1.00 0.02 0.02) = 0.002% HD3 LYS+ 108 - HB VAL 62 27.88 +/- 5.52 0.255% * 0.0326% (0.02 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 2021 (1.45, 1.80, 32.89 ppm): 48 chemical-shift based assignments, quality = 0.139, support = 1.53, residual support = 14.8: O HD3 LYS+ 44 - HB3 LYS+ 44 2.60 +/- 0.40 33.473% * 25.8875% (0.06 10.0 1.00 1.48 19.39) = 67.492% kept HB3 LYS+ 60 - HB3 LYS+ 63 6.46 +/- 2.63 9.507% * 22.8217% (0.43 1.0 1.00 1.72 1.78) = 16.899% kept HB3 LYS+ 60 - HB2 PRO 59 4.75 +/- 0.43 5.895% * 13.2299% (0.19 1.0 1.00 2.23 17.30) = 6.074% kept HG3 LYS+ 55 - HB3 LYS+ 63 9.63 +/- 4.60 4.669% * 10.9371% (0.30 1.0 1.00 1.17 0.46) = 3.977% kept HB3 LEU 67 - HB3 LYS+ 44 6.34 +/- 3.23 16.531% * 2.4617% (0.08 1.0 1.00 0.93 3.03) = 3.170% kept HB3 LYS+ 60 - HB3 PRO 59 6.24 +/- 0.45 2.561% * 7.0462% (0.13 1.0 1.00 1.80 17.30) = 1.405% kept HG LEU 74 - HB2 LYS+ 117 13.31 +/- 3.69 0.934% * 3.4004% (0.21 1.0 1.00 0.53 0.02) = 0.247% kept HG LEU 74 - HB3 LYS+ 44 12.76 +/- 3.51 0.837% * 3.2225% (0.07 1.0 1.00 1.45 1.29) = 0.210% kept HG LEU 74 - HB3 LYS+ 117 13.96 +/- 3.47 0.577% * 3.3420% (0.21 1.0 1.00 0.51 0.02) = 0.150% kept HD3 LYS+ 113 - HB3 LYS+ 117 11.65 +/- 2.85 3.594% * 0.2182% (0.35 1.0 1.00 0.02 0.02) = 0.061% T HG LEU 90 - HB2 PRO 59 20.73 +/- 7.10 0.497% * 1.2859% (0.21 1.0 10.00 0.02 0.02) = 0.050% T HG LEU 90 - HB3 PRO 59 20.81 +/- 7.50 0.569% * 0.8459% (0.14 1.0 10.00 0.02 0.02) = 0.037% T HG LEU 74 - HB3 PRO 59 17.08 +/- 4.80 1.421% * 0.3093% (0.05 1.0 10.00 0.02 0.02) = 0.034% T HG LEU 74 - HB2 PRO 59 16.72 +/- 4.16 0.824% * 0.4702% (0.08 1.0 10.00 0.02 0.02) = 0.030% HD3 LYS+ 113 - HB2 LYS+ 117 11.60 +/- 2.86 1.335% * 0.2128% (0.34 1.0 1.00 0.02 0.02) = 0.022% HG3 LYS+ 55 - HB2 PRO 59 9.34 +/- 2.86 2.620% * 0.0839% (0.13 1.0 1.00 0.02 0.02) = 0.017% HG LEU 90 - HB2 LYS+ 117 13.78 +/- 3.86 0.486% * 0.3508% (0.56 1.0 1.00 0.02 0.02) = 0.013% HB3 LYS+ 60 - HB3 LYS+ 44 11.07 +/- 3.77 1.459% * 0.1126% (0.18 1.0 1.00 0.02 0.02) = 0.013% HG LEU 90 - HB3 LYS+ 117 14.29 +/- 3.76 0.441% * 0.3597% (0.58 1.0 1.00 0.02 0.02) = 0.012% HB3 LYS+ 60 - HB3 LYS+ 117 19.93 +/- 5.63 0.409% * 0.3320% (0.53 1.0 1.00 0.02 0.02) = 0.011% HG3 LYS+ 55 - HB3 PRO 59 9.47 +/- 2.86 2.217% * 0.0552% (0.09 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 60 - HB2 LYS+ 117 19.65 +/- 5.28 0.252% * 0.3238% (0.52 1.0 1.00 0.02 0.02) = 0.006% HB3 LEU 67 - HB3 LYS+ 63 10.57 +/- 1.39 0.645% * 0.1244% (0.20 1.0 1.00 0.02 0.02) = 0.006% HB3 LEU 67 - HB2 PRO 59 10.45 +/- 2.84 1.147% * 0.0556% (0.09 1.0 1.00 0.02 0.02) = 0.005% HG LEU 90 - HB3 LYS+ 63 23.20 +/- 6.24 0.217% * 0.2874% (0.46 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 44 - HB3 LYS+ 63 13.88 +/- 3.80 0.754% * 0.0826% (0.13 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 55 - HB3 LYS+ 44 13.64 +/- 3.38 0.620% * 0.0796% (0.13 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 67 - HB3 PRO 59 11.29 +/- 3.19 1.197% * 0.0366% (0.06 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 55 - HB3 LYS+ 117 18.40 +/- 4.87 0.150% * 0.2348% (0.38 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 55 - HB2 LYS+ 117 18.31 +/- 4.59 0.142% * 0.2290% (0.37 1.0 1.00 0.02 0.02) = 0.003% HG LEU 90 - HB3 LYS+ 44 18.64 +/- 4.62 0.260% * 0.1219% (0.20 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 113 - HB3 LYS+ 63 22.35 +/- 4.89 0.157% * 0.1743% (0.28 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 108 - HB2 LYS+ 117 17.93 +/- 4.70 0.261% * 0.1008% (0.16 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 67 - HB3 LYS+ 117 18.29 +/- 4.35 0.164% * 0.1556% (0.25 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB2 LYS+ 117 20.11 +/- 4.38 0.242% * 0.1008% (0.16 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 67 - HB2 LYS+ 117 17.87 +/- 4.09 0.160% * 0.1518% (0.24 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB3 LYS+ 117 20.45 +/- 4.27 0.224% * 0.1034% (0.17 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 108 - HB3 LYS+ 117 18.45 +/- 4.49 0.207% * 0.1034% (0.17 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB2 PRO 59 13.40 +/- 3.66 0.564% * 0.0370% (0.06 1.0 1.00 0.02 0.33) = 0.002% HG LEU 74 - HB3 LYS+ 63 18.47 +/- 3.66 0.177% * 0.1051% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB2 PRO 59 25.76 +/- 9.01 0.363% * 0.0370% (0.06 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB3 PRO 59 14.28 +/- 3.52 0.401% * 0.0243% (0.04 1.0 1.00 0.02 0.33) = 0.001% HD3 LYS+ 113 - HB3 LYS+ 44 19.49 +/- 3.77 0.129% * 0.0740% (0.12 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB2 PRO 59 20.22 +/- 4.65 0.119% * 0.0780% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB3 PRO 59 25.68 +/- 9.16 0.321% * 0.0243% (0.04 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB3 PRO 59 20.08 +/- 5.07 0.142% * 0.0513% (0.08 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB3 LYS+ 63 27.96 +/- 7.62 0.056% * 0.0826% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 44 25.26 +/- 5.23 0.072% * 0.0350% (0.06 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 2022 (1.43, 2.03, 32.92 ppm): 30 chemical-shift based assignments, quality = 0.162, support = 1.87, residual support = 18.4: O HD3 LYS+ 44 - HB2 LYS+ 44 2.93 +/- 0.53 45.660% * 56.2993% (0.16 10.0 1.00 1.86 19.39) = 94.406% kept T HG LEU 74 - HB VAL 105 10.00 +/- 3.83 5.432% * 17.5052% (0.05 1.0 10.00 2.68 3.47) = 3.492% kept T HG LEU 74 - HB2 LYS+ 44 12.72 +/- 3.41 1.575% * 18.6060% (0.08 1.0 10.00 1.22 1.29) = 1.076% kept HG3 LYS+ 108 - HB3 LYS+ 110 7.68 +/- 1.75 6.084% * 2.9522% (0.68 1.0 1.00 0.24 0.02) = 0.660% kept QG2 THR 38 - HB2 LYS+ 44 8.10 +/- 1.47 4.806% * 0.6969% (0.07 1.0 1.00 0.57 0.02) = 0.123% kept HG3 LYS+ 55 - HB3 LYS+ 110 21.61 +/- 6.64 6.751% * 0.3505% (0.95 1.0 1.00 0.02 0.02) = 0.087% HG LEU 90 - HB3 LYS+ 110 13.18 +/- 4.59 5.355% * 0.3505% (0.95 1.0 1.00 0.02 0.14) = 0.069% T HG LEU 74 - HB3 LYS+ 110 15.15 +/- 3.55 0.531% * 1.2537% (0.34 1.0 10.00 0.02 0.02) = 0.024% HD3 LYS+ 113 - HB3 LYS+ 110 10.75 +/- 2.19 1.824% * 0.3435% (0.93 1.0 1.00 0.02 0.02) = 0.023% HB3 LYS+ 60 - HB2 LYS+ 44 10.99 +/- 3.59 2.863% * 0.0872% (0.24 1.0 1.00 0.02 0.02) = 0.009% HG LEU 90 - HB VAL 105 9.75 +/- 2.26 2.787% * 0.0489% (0.13 1.0 1.00 0.02 0.02) = 0.005% QB ALA 42 - HB2 LYS+ 44 6.20 +/- 0.68 6.420% * 0.0196% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 60 - HB3 LYS+ 110 22.94 +/- 6.78 0.284% * 0.3599% (0.98 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 108 - HB VAL 105 10.36 +/- 2.39 2.443% * 0.0348% (0.09 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 55 - HB2 LYS+ 44 13.81 +/- 2.92 0.994% * 0.0849% (0.23 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 113 - HB VAL 105 13.80 +/- 3.10 1.160% * 0.0480% (0.13 1.0 1.00 0.02 0.02) = 0.002% HG LEU 90 - HB2 LYS+ 44 18.79 +/- 4.87 0.563% * 0.0849% (0.23 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB3 LYS+ 110 23.21 +/- 4.29 0.145% * 0.2494% (0.68 1.0 1.00 0.02 0.02) = 0.001% QB ALA 37 - HB2 LYS+ 44 12.05 +/- 1.73 1.118% * 0.0245% (0.07 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 38 - HB3 LYS+ 110 19.00 +/- 2.45 0.240% * 0.1010% (0.27 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB2 LYS+ 44 19.66 +/- 3.44 0.277% * 0.0832% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 55 - HB VAL 105 21.61 +/- 5.85 0.434% * 0.0489% (0.13 1.0 1.00 0.02 0.02) = 0.001% QB ALA 37 - HB3 LYS+ 110 21.93 +/- 3.58 0.169% * 0.1010% (0.27 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - HB3 LYS+ 110 19.71 +/- 2.73 0.207% * 0.0808% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HB VAL 105 21.08 +/- 5.89 0.229% * 0.0503% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 LYS+ 44 25.43 +/- 5.19 0.138% * 0.0604% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HB VAL 105 15.42 +/- 3.14 0.590% * 0.0141% (0.04 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB VAL 105 20.17 +/- 3.75 0.224% * 0.0348% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB VAL 105 18.25 +/- 3.20 0.329% * 0.0141% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - HB VAL 105 16.94 +/- 2.82 0.367% * 0.0113% (0.03 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 2023 (1.25, 2.11, 32.95 ppm): 6 chemical-shift based assignments, quality = 0.332, support = 0.02, residual support = 0.02: HG LEU 74 - HB VAL 87 13.06 +/- 2.62 28.189% * 30.9314% (0.39 0.02 0.02) = 45.018% kept HG LEU 74 - HB2 LYS+ 110 16.02 +/- 3.27 17.601% * 32.4795% (0.41 0.02 0.02) = 29.517% kept HG2 LYS+ 32 - HB VAL 87 16.44 +/- 4.04 18.360% * 11.2011% (0.14 0.02 0.02) = 10.618% kept HG2 LYS+ 32 - HB2 LYS+ 110 20.97 +/- 4.59 10.300% * 11.7617% (0.15 0.02 0.02) = 6.255% kept HG LEU 74 - HB VAL 125 22.18 +/- 7.13 11.574% * 10.0037% (0.13 0.02 0.02) = 5.978% kept HG2 LYS+ 32 - HB VAL 125 25.71 +/- 8.57 13.976% * 3.6226% (0.05 0.02 0.02) = 2.614% kept Distance limit 5.50 A violated in 20 structures by 4.92 A, eliminated. Peak unassigned. Peak 2026 (0.84, 1.97, 32.87 ppm): 36 chemical-shift based assignments, quality = 0.137, support = 1.44, residual support = 1.8: T QG1 VAL 94 - HB VAL 105 6.12 +/- 2.64 11.548% * 17.4089% (0.02 10.00 1.22 1.54) = 43.693% kept T HG LEU 74 - HB VAL 105 10.00 +/- 3.83 5.888% * 21.4703% (0.02 10.00 2.68 3.47) = 27.475% kept HG2 LYS+ 117 - HB VAL 122 11.90 +/- 4.99 4.410% * 11.0113% (0.65 1.00 0.24 0.02) = 10.553% kept HG LEU 74 - HB VAL 122 16.45 +/- 6.55 2.298% * 18.6748% (0.27 1.00 0.99 1.81) = 9.328% kept QG1 VAL 94 - HB VAL 122 14.06 +/- 4.99 1.084% * 24.1492% (0.36 1.00 0.96 0.02) = 5.691% kept HG3 LYS+ 117 - HB VAL 122 11.77 +/- 5.03 4.365% * 0.7958% (0.57 1.00 0.02 0.02) = 0.755% kept QD1 ILE 29 - HB3 LYS+ 55 8.03 +/- 2.62 5.231% * 0.3436% (0.25 1.00 0.02 0.02) = 0.391% kept QD1 LEU 90 - HB VAL 105 7.98 +/- 2.06 5.884% * 0.2042% (0.01 1.00 0.24 0.02) = 0.261% kept HB ILE 101 - HB VAL 122 15.29 +/- 6.40 1.725% * 0.6544% (0.47 1.00 0.02 0.02) = 0.245% kept HG2 LYS+ 113 - HB VAL 122 16.64 +/- 4.47 1.924% * 0.5778% (0.41 1.00 0.02 0.02) = 0.242% kept QD2 LEU 17 - HB VAL 122 13.27 +/- 4.28 2.513% * 0.2941% (0.21 1.00 0.02 0.02) = 0.161% kept QD1 ILE 29 - HB VAL 122 16.44 +/- 4.21 0.808% * 0.8544% (0.61 1.00 0.02 0.02) = 0.150% kept QD1 LEU 90 - HB VAL 122 13.51 +/- 5.27 2.271% * 0.2941% (0.21 1.00 0.02 0.02) = 0.145% kept QD2 LEU 90 - HB VAL 122 12.86 +/- 4.53 2.519% * 0.2121% (0.15 1.00 0.02 0.02) = 0.116% kept HG3 LYS+ 113 - HB VAL 122 16.48 +/- 4.64 1.347% * 0.3917% (0.28 1.00 0.02 0.02) = 0.115% kept QG2 ILE 100 - HB3 LYS+ 55 14.40 +/- 3.70 3.444% * 0.1065% (0.08 1.00 0.02 0.02) = 0.080% QD2 LEU 90 - HB3 LYS+ 55 15.67 +/- 5.14 3.785% * 0.0853% (0.06 1.00 0.02 0.02) = 0.070% QD2 LEU 17 - HB3 LYS+ 55 13.06 +/- 5.44 2.210% * 0.1183% (0.08 1.00 0.02 0.02) = 0.057% QD1 LEU 90 - HB3 LYS+ 55 16.09 +/- 5.37 2.088% * 0.1183% (0.08 1.00 0.02 0.02) = 0.054% QG2 ILE 100 - HB VAL 122 15.22 +/- 4.35 0.814% * 0.2649% (0.19 1.00 0.02 0.02) = 0.047% HB ILE 101 - HB VAL 105 9.93 +/- 2.97 5.648% * 0.0371% (0.03 1.00 0.02 0.02) = 0.046% HG2 LYS+ 117 - HB3 LYS+ 55 18.32 +/- 5.46 0.450% * 0.3625% (0.26 1.00 0.02 0.02) = 0.035% HG2 LYS+ 113 - HB3 LYS+ 55 17.58 +/- 4.68 0.665% * 0.2324% (0.17 1.00 0.02 0.02) = 0.034% HG3 LYS+ 117 - HB3 LYS+ 55 18.49 +/- 5.37 0.455% * 0.3200% (0.23 1.00 0.02 0.02) = 0.032% HB ILE 101 - HB3 LYS+ 55 18.83 +/- 4.35 0.548% * 0.2632% (0.19 1.00 0.02 0.02) = 0.031% HG3 LYS+ 113 - HB3 LYS+ 55 17.82 +/- 4.65 0.845% * 0.1575% (0.11 1.00 0.02 0.02) = 0.029% QG1 VAL 94 - HB3 LYS+ 55 17.43 +/- 3.73 0.579% * 0.2016% (0.14 1.00 0.02 0.02) = 0.025% QD2 LEU 90 - HB VAL 105 7.42 +/- 2.18 8.855% * 0.0120% (0.01 1.00 0.02 0.02) = 0.023% HG2 LYS+ 117 - HB VAL 105 14.67 +/- 3.71 1.822% * 0.0511% (0.04 1.00 0.02 0.02) = 0.020% HG LEU 74 - HB3 LYS+ 55 18.03 +/- 3.67 0.609% * 0.1522% (0.11 1.00 0.02 0.02) = 0.020% QD2 LEU 17 - HB VAL 105 9.33 +/- 2.66 5.201% * 0.0167% (0.01 1.00 0.02 0.02) = 0.019% HG3 LYS+ 117 - HB VAL 105 14.59 +/- 3.77 1.672% * 0.0451% (0.03 1.00 0.02 0.02) = 0.016% HG2 LYS+ 113 - HB VAL 105 13.28 +/- 3.21 2.046% * 0.0328% (0.02 1.00 0.02 0.02) = 0.015% QD1 ILE 29 - HB VAL 105 13.40 +/- 3.16 1.252% * 0.0485% (0.03 1.00 0.02 0.02) = 0.013% HG3 LYS+ 113 - HB VAL 105 13.58 +/- 3.05 1.579% * 0.0222% (0.02 1.00 0.02 0.02) = 0.008% QG2 ILE 100 - HB VAL 105 11.57 +/- 2.63 1.614% * 0.0150% (0.01 1.00 0.02 0.02) = 0.005% Distance limit 4.73 A violated in 3 structures by 0.38 A, kept. Not enough quality. Peak unassigned. Peak 2028 (7.81, 2.13, 32.54 ppm): 5 chemical-shift based assignments, quality = 0.0468, support = 4.36, residual support = 27.6: O HN VAL 87 - HB VAL 87 3.33 +/- 0.47 86.474% * 99.3014% (0.05 10.0 4.36 27.63) = 99.974% kept HN ALA 93 - HB VAL 87 13.08 +/- 2.42 5.467% * 0.2373% (0.11 1.0 0.02 0.02) = 0.015% HN THR 46 - HB VAL 87 17.60 +/- 5.07 6.207% * 0.0903% (0.04 1.0 0.02 0.02) = 0.007% HN LYS+ 55 - HB VAL 87 16.53 +/- 4.82 1.280% * 0.2622% (0.12 1.0 0.02 0.02) = 0.004% HN LYS+ 63 - HB VAL 87 20.61 +/- 3.46 0.572% * 0.1088% (0.05 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2029 (7.82, 1.95, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.836, support = 4.19, residual support = 19.9: O HN LYS+ 55 - HB3 LYS+ 55 3.36 +/- 0.58 46.486% * 91.8358% (0.84 10.0 4.25 20.46) = 97.347% kept HN LYS+ 63 - HB3 LYS+ 55 9.61 +/- 3.77 13.657% * 7.3923% (0.72 1.0 1.89 0.46) = 2.302% kept HN VAL 87 - HB2 PRO 116 4.52 +/- 1.33 29.212% * 0.5212% (0.05 1.0 2.07 0.14) = 0.347% kept HN ALA 93 - HB2 PRO 116 14.04 +/- 3.30 2.618% * 0.0210% (0.19 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB VAL 122 22.74 +/- 7.86 1.302% * 0.0249% (0.23 1.0 0.02 0.02) = 0.001% HN ALA 93 - HB3 LYS+ 55 22.41 +/- 4.98 0.331% * 0.0580% (0.53 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 PRO 116 17.02 +/- 3.77 0.513% * 0.0333% (0.31 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB VAL 122 17.56 +/- 6.19 1.021% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB3 LYS+ 55 17.56 +/- 4.70 0.901% * 0.0139% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 PRO 116 20.98 +/- 3.00 0.235% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 122 13.71 +/- 3.87 1.466% * 0.0038% (0.03 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 35 17.20 +/- 3.14 0.548% * 0.0073% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 122 26.50 +/- 5.36 0.143% * 0.0212% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 35 22.70 +/- 3.12 0.233% * 0.0099% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 35 24.69 +/- 3.82 0.179% * 0.0116% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB3 PRO 35 21.02 +/- 5.36 1.155% * 0.0018% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2030 (7.84, 1.79, 32.50 ppm): 12 chemical-shift based assignments, quality = 0.527, support = 3.92, residual support = 20.3: O HN LYS+ 63 - HB3 LYS+ 63 2.89 +/- 0.47 87.985% * 99.4940% (0.53 10.0 3.92 20.28) = 99.995% kept HN LYS+ 55 - HB3 LYS+ 63 11.70 +/- 4.16 5.856% * 0.0236% (0.12 1.0 0.02 0.46) = 0.002% HN LYS+ 63 - HB3 LYS+ 117 21.73 +/- 4.99 0.861% * 0.0817% (0.43 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HB3 PRO 116 21.35 +/- 3.05 0.421% * 0.1523% (0.81 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HB2 LYS+ 117 21.49 +/- 4.61 0.678% * 0.0851% (0.45 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB3 PRO 116 17.21 +/- 4.07 0.573% * 0.0361% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 LYS+ 117 17.47 +/- 5.42 1.052% * 0.0194% (0.10 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 LYS+ 117 17.46 +/- 5.09 0.814% * 0.0202% (0.11 1.0 0.02 0.02) = 0.000% HN THR 38 - HB3 PRO 116 21.96 +/- 4.87 0.351% * 0.0319% (0.17 1.0 0.02 0.02) = 0.000% HN THR 38 - HB2 LYS+ 117 22.51 +/- 6.17 0.568% * 0.0178% (0.09 1.0 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 63 21.61 +/- 3.13 0.381% * 0.0209% (0.11 1.0 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 117 22.98 +/- 5.89 0.460% * 0.0171% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2031 (4.16, 2.13, 32.58 ppm): 5 chemical-shift based assignments, quality = 0.0977, support = 2.86, residual support = 22.3: HB2 SER 88 - HB VAL 87 4.59 +/- 0.75 66.811% * 23.4028% (0.06 2.48 33.65) = 59.418% kept HA ASN 89 - HB VAL 87 7.98 +/- 0.73 13.975% * 76.1917% (0.15 3.42 5.59) = 40.463% kept HA LYS+ 44 - HB VAL 87 17.22 +/- 4.55 15.527% * 0.1758% (0.06 0.02 0.02) = 0.104% kept HA2 GLY 71 - HB VAL 87 16.55 +/- 3.36 2.080% * 0.1021% (0.03 0.02 0.02) = 0.008% HA MET 126 - HB VAL 87 20.45 +/- 5.28 1.607% * 0.1276% (0.04 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2032 (4.09, 1.79, 32.47 ppm): 40 chemical-shift based assignments, quality = 0.314, support = 1.99, residual support = 20.0: O T HA LYS+ 63 - HB3 LYS+ 63 2.88 +/- 0.20 48.831% * 70.5374% (0.31 10.0 10.00 2.00 20.28) = 98.717% kept HA ASN 89 - HB3 PRO 116 9.42 +/- 1.66 1.909% * 12.9239% (0.95 1.0 1.00 1.19 1.76) = 0.707% kept HA ASN 89 - HB2 LYS+ 117 11.13 +/- 2.81 1.705% * 5.8222% (0.48 1.0 1.00 1.07 0.52) = 0.285% kept HA ASN 89 - HB3 LYS+ 117 11.79 +/- 2.63 1.207% * 5.4327% (0.46 1.0 1.00 1.03 0.52) = 0.188% kept T HA ARG+ 53 - HB3 LYS+ 63 14.57 +/- 5.30 3.634% * 0.1922% (0.08 1.0 10.00 0.02 0.02) = 0.020% T HA ARG+ 53 - HB3 LYS+ 117 16.88 +/- 6.25 2.594% * 0.1640% (0.07 1.0 10.00 0.02 0.02) = 0.012% T HA LYS+ 63 - HB3 LYS+ 117 22.99 +/- 5.43 0.370% * 0.6018% (0.26 1.0 10.00 0.02 0.02) = 0.006% T HA LYS+ 63 - HB3 PRO 116 22.50 +/- 3.62 0.166% * 1.2330% (0.54 1.0 10.00 0.02 0.02) = 0.006% T HA LYS+ 63 - HB2 LYS+ 117 22.73 +/- 5.09 0.301% * 0.6171% (0.27 1.0 10.00 0.02 0.02) = 0.005% T HA ARG+ 53 - HB2 LYS+ 117 16.97 +/- 5.77 1.093% * 0.1682% (0.07 1.0 10.00 0.02 0.02) = 0.005% HB3 SER 77 - HB3 LYS+ 117 17.57 +/- 6.06 10.764% * 0.0149% (0.07 1.0 1.00 0.02 0.02) = 0.005% HA VAL 105 - HB3 PRO 116 11.63 +/- 2.41 1.028% * 0.1496% (0.65 1.0 1.00 0.02 0.02) = 0.004% T HA ARG+ 53 - HB3 PRO 116 16.71 +/- 4.77 0.456% * 0.3360% (0.15 1.0 10.00 0.02 0.02) = 0.004% HA VAL 105 - HB3 LYS+ 117 13.96 +/- 3.63 1.894% * 0.0730% (0.32 1.0 1.00 0.02 0.02) = 0.004% HA VAL 105 - HB2 LYS+ 117 13.35 +/- 3.65 1.810% * 0.0749% (0.33 1.0 1.00 0.02 0.02) = 0.004% HA ALA 70 - HB3 PRO 116 18.34 +/- 3.65 0.414% * 0.2102% (0.92 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 49 - HB2 LYS+ 117 18.10 +/- 6.52 4.240% * 0.0191% (0.08 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 44 - HB3 LYS+ 63 12.66 +/- 2.76 0.895% * 0.0887% (0.39 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 77 - HB3 PRO 116 16.32 +/- 4.81 1.796% * 0.0305% (0.13 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 44 - HB3 PRO 116 17.81 +/- 3.38 0.350% * 0.1550% (0.68 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 49 - HB3 PRO 116 17.96 +/- 4.99 1.409% * 0.0381% (0.17 1.0 1.00 0.02 0.02) = 0.002% HB THR 106 - HB3 PRO 116 12.98 +/- 3.49 1.051% * 0.0485% (0.21 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - HB3 LYS+ 63 12.56 +/- 1.90 0.891% * 0.0512% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - HB2 LYS+ 117 19.18 +/- 4.92 0.412% * 0.1052% (0.46 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - HB3 LYS+ 63 18.84 +/- 2.76 0.351% * 0.1202% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - HB3 LYS+ 117 19.86 +/- 4.85 0.340% * 0.1026% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 49 - HB3 LYS+ 63 11.02 +/- 2.39 1.591% * 0.0218% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HB3 LYS+ 117 18.31 +/- 4.26 0.452% * 0.0756% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HB2 LYS+ 117 17.99 +/- 4.28 0.439% * 0.0776% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB THR 106 - HB2 LYS+ 117 14.94 +/- 3.76 1.319% * 0.0243% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - HB3 PRO 116 18.75 +/- 4.47 0.348% * 0.0895% (0.39 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - HB2 LYS+ 117 18.81 +/- 5.61 0.646% * 0.0448% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - HB3 LYS+ 117 18.85 +/- 5.89 0.632% * 0.0437% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - HB2 LYS+ 117 17.14 +/- 5.47 1.756% * 0.0153% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB THR 106 - HB3 LYS+ 117 15.52 +/- 3.95 1.079% * 0.0237% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 49 - HB3 LYS+ 117 18.20 +/- 6.81 1.275% * 0.0186% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HB3 LYS+ 63 21.06 +/- 2.99 0.150% * 0.1242% (0.54 1.0 1.00 0.02 0.02) = 0.001% HA VAL 105 - HB3 LYS+ 63 23.93 +/- 4.02 0.126% * 0.0856% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB3 LYS+ 63 26.07 +/- 4.80 0.109% * 0.0277% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB3 LYS+ 63 25.15 +/- 5.75 0.171% * 0.0175% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2033 (3.62, 1.89, 32.34 ppm): 6 chemical-shift based assignments, quality = 0.116, support = 5.55, residual support = 53.2: HA ASN 89 - HB2 PRO 104 3.83 +/- 0.63 71.798% * 67.5128% (0.11 5.71 54.93) = 96.829% kept HA ASN 89 - HB3 MET 118 13.25 +/- 3.28 4.920% * 29.5109% (0.35 0.77 0.52) = 2.901% kept HD2 PRO 112 - HB3 MET 118 13.47 +/- 3.82 5.404% * 1.1713% (0.54 0.02 0.02) = 0.126% kept HD2 PRO 112 - HB2 PRO 104 12.20 +/- 3.14 15.847% * 0.3600% (0.17 0.02 0.02) = 0.114% kept HA ILE 48 - HB3 MET 118 18.44 +/- 4.06 1.070% * 1.1052% (0.51 0.02 0.02) = 0.024% HA ILE 48 - HB2 PRO 104 18.07 +/- 2.49 0.961% * 0.3397% (0.16 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2034 (2.52, 2.11, 32.58 ppm): 8 chemical-shift based assignments, quality = 0.434, support = 0.02, residual support = 0.0595: HB2 ASP- 115 - HB VAL 87 9.42 +/- 2.50 28.755% * 18.5799% (0.38 0.02 0.12) = 40.450% kept HB2 ASP- 36 - HB VAL 87 22.30 +/- 7.35 9.999% * 30.3621% (0.62 0.02 0.02) = 22.984% kept HA1 GLY 58 - HB VAL 87 16.65 +/- 5.85 9.872% * 28.1627% (0.58 0.02 0.02) = 21.049% kept HA1 GLY 58 - HB2 LYS+ 110 21.17 +/- 6.42 10.331% * 5.9865% (0.12 0.02 0.02) = 4.682% kept HB2 ASP- 115 - HB2 LYS+ 110 13.75 +/- 3.29 14.142% * 3.9495% (0.08 0.02 0.02) = 4.229% kept HB3 LYS+ 81 - HB VAL 87 15.96 +/- 3.66 9.688% * 5.3648% (0.11 0.02 0.02) = 3.935% kept HB2 ASP- 36 - HB2 LYS+ 110 26.66 +/- 5.56 2.942% * 6.4540% (0.13 0.02 0.02) = 1.437% kept HB3 LYS+ 81 - HB2 LYS+ 110 16.31 +/- 6.27 14.272% * 1.1404% (0.02 0.02 0.02) = 1.232% kept Distance limit 5.35 A violated in 12 structures by 2.34 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 2035 (2.51, 2.01, 32.43 ppm): 15 chemical-shift based assignments, quality = 0.444, support = 0.804, residual support = 3.15: HA1 GLY 58 - HB VAL 62 10.38 +/- 2.50 14.428% * 33.5710% (0.23 1.37 6.58) = 47.690% kept HA1 GLY 58 - HB3 PRO 112 17.29 +/- 4.52 7.648% * 29.7098% (0.85 0.33 0.02) = 22.372% kept HB3 LYS+ 81 - HB3 PRO 112 15.31 +/- 5.78 9.429% * 14.7093% (0.49 0.28 0.02) = 13.656% kept HB3 LYS+ 81 - HB2 PRO 112 15.35 +/- 5.48 8.794% * 14.5258% (0.47 0.29 0.02) = 12.577% kept HA1 GLY 58 - HB2 PRO 112 17.47 +/- 4.14 5.970% * 1.7066% (0.81 0.02 0.02) = 1.003% kept HB2 ASP- 115 - HB3 PRO 112 9.13 +/- 1.82 17.562% * 0.4370% (0.21 0.02 0.02) = 0.756% kept HB2 ASP- 115 - HB2 PRO 112 9.09 +/- 1.74 17.747% * 0.4199% (0.20 0.02 0.02) = 0.734% kept HG3 PRO 35 - HB2 PRO 112 23.85 +/- 5.63 5.530% * 0.6433% (0.31 0.02 0.02) = 0.350% kept HB2 ASP- 36 - HB2 PRO 112 25.14 +/- 5.94 2.194% * 1.2955% (0.62 0.02 0.02) = 0.280% kept HB2 ASP- 36 - HB3 PRO 112 24.91 +/- 5.63 1.878% * 1.3483% (0.64 0.02 0.02) = 0.249% kept HG3 PRO 35 - HB3 PRO 112 23.66 +/- 5.20 3.282% * 0.6696% (0.32 0.02 0.02) = 0.216% kept HB2 ASP- 36 - HB VAL 62 23.05 +/- 3.11 1.180% * 0.3727% (0.18 0.02 0.02) = 0.043% HG3 PRO 35 - HB VAL 62 20.97 +/- 3.14 1.525% * 0.1851% (0.09 0.02 0.02) = 0.028% HB2 ASP- 115 - HB VAL 62 20.77 +/- 4.50 2.025% * 0.1208% (0.06 0.02 0.02) = 0.024% HB3 LYS+ 81 - HB VAL 62 26.81 +/- 5.41 0.807% * 0.2854% (0.14 0.02 0.02) = 0.023% Distance limit 5.01 A violated in 12 structures by 1.65 A, kept. Peak 2039 (2.29, 2.29, 32.33 ppm): 2 diagonal assignments: HB2 PRO 86 - HB2 PRO 86 (0.93) kept HB3 PRO 86 - HB3 PRO 86 (0.20) kept Peak 2041 (2.28, 1.89, 32.29 ppm): 8 chemical-shift based assignments, quality = 0.156, support = 0.02, residual support = 0.166: HB2 PRO 86 - HB3 MET 118 9.07 +/- 2.01 28.854% * 14.0123% (0.23 1.00 0.02 0.02) = 38.362% kept T HA1 GLY 58 - HB2 PRO 104 18.92 +/- 5.60 5.531% * 50.6046% (0.08 10.00 0.02 0.57) = 26.559% kept HB2 PRO 86 - HB2 PRO 104 9.00 +/- 2.32 27.396% * 5.2717% (0.09 1.00 0.02 0.02) = 13.704% kept HA1 GLY 58 - HB3 MET 118 17.87 +/- 4.97 9.340% * 13.4508% (0.22 1.00 0.02 0.02) = 11.920% kept HB VAL 80 - HB2 PRO 104 11.85 +/- 3.27 18.235% * 2.4112% (0.04 1.00 0.02 0.02) = 4.172% kept HB VAL 80 - HB3 MET 118 18.08 +/- 4.99 5.895% * 6.4091% (0.11 1.00 0.02 0.02) = 3.585% kept HG3 GLU- 64 - HB3 MET 118 23.37 +/- 4.14 2.175% * 5.6970% (0.09 1.00 0.02 0.02) = 1.176% kept HG3 GLU- 64 - HB2 PRO 104 21.25 +/- 3.14 2.575% * 2.1433% (0.04 1.00 0.02 0.02) = 0.524% kept Distance limit 3.91 A violated in 18 structures by 3.11 A, eliminated. Peak unassigned. Peak 2044 (2.08, 2.49, 32.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2048 (1.97, 2.29, 32.33 ppm): 16 chemical-shift based assignments, quality = 0.597, support = 2.85, residual support = 16.1: HG3 PRO 116 - HB2 PRO 86 2.48 +/- 0.70 40.269% * 51.4204% (0.71 2.73 16.25) = 59.568% kept HG3 PRO 116 - HB3 PRO 86 2.53 +/- 0.65 39.003% * 35.2578% (0.43 3.07 16.25) = 39.560% kept HG3 PRO 104 - HB2 PRO 86 8.66 +/- 2.09 2.538% * 10.3540% (0.92 0.42 0.02) = 0.756% kept HB2 LYS+ 108 - HB3 PRO 86 13.57 +/- 4.57 7.252% * 0.1538% (0.29 0.02 0.02) = 0.032% HB2 LYS+ 108 - HB2 PRO 86 13.79 +/- 4.32 2.670% * 0.2523% (0.47 0.02 0.02) = 0.019% HB3 GLU- 109 - HB3 PRO 86 11.49 +/- 4.15 2.328% * 0.2741% (0.51 0.02 0.02) = 0.018% HG3 PRO 104 - HB3 PRO 86 8.96 +/- 2.09 1.952% * 0.2989% (0.56 0.02 0.02) = 0.017% HB3 GLU- 109 - HB2 PRO 86 11.82 +/- 4.14 1.030% * 0.4497% (0.84 0.02 0.02) = 0.013% HB VAL 122 - HB2 PRO 86 13.23 +/- 3.48 0.375% * 0.4330% (0.81 0.02 0.02) = 0.005% HB VAL 122 - HB3 PRO 86 13.21 +/- 3.68 0.499% * 0.2639% (0.49 0.02 0.02) = 0.004% HG3 PRO 31 - HB2 PRO 86 14.24 +/- 3.58 0.384% * 0.2131% (0.40 0.02 0.02) = 0.002% HB2 GLU- 75 - HB2 PRO 86 13.68 +/- 3.74 0.579% * 0.1154% (0.22 0.02 0.02) = 0.002% HG3 PRO 31 - HB3 PRO 86 14.57 +/- 3.56 0.390% * 0.1299% (0.24 0.02 0.02) = 0.001% HB2 GLU- 75 - HB3 PRO 86 13.52 +/- 3.55 0.489% * 0.0704% (0.13 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB2 PRO 86 17.57 +/- 3.78 0.125% * 0.1946% (0.36 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB3 PRO 86 17.97 +/- 3.79 0.117% * 0.1186% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2049 (1.96, 1.95, 32.51 ppm): 2 diagonal assignments: HB3 LYS+ 55 - HB3 LYS+ 55 (0.52) kept HB2 PRO 116 - HB2 PRO 116 (0.15) kept Peak 2053 (1.81, 1.81, 32.63 ppm): 5 diagonal assignments: HB3 LYS+ 117 - HB3 LYS+ 117 (0.69) kept HB2 LYS+ 117 - HB2 LYS+ 117 (0.60) kept HB3 LYS+ 63 - HB3 LYS+ 63 (0.39) kept HB3 PRO 116 - HB3 PRO 116 (0.15) kept HB2 PRO 59 - HB2 PRO 59 (0.08) kept Peak 2054 (1.79, 1.95, 32.54 ppm): 24 chemical-shift based assignments, quality = 0.66, support = 2.0, residual support = 7.12: O HB3 PRO 116 - HB2 PRO 116 1.75 +/- 0.00 80.356% * 83.0736% (0.66 10.0 1.00 2.00 7.10) = 99.157% kept HB2 LYS+ 117 - HB2 PRO 116 5.20 +/- 1.11 5.179% * 7.0596% (0.66 1.0 1.00 1.70 8.86) = 0.543% kept HB3 LYS+ 117 - HB2 PRO 116 5.71 +/- 0.80 2.826% * 6.6929% (0.63 1.0 1.00 1.70 8.86) = 0.281% kept T HG2 PRO 31 - HB3 LYS+ 55 14.91 +/- 2.82 0.247% * 1.0028% (0.80 1.0 10.00 0.02 0.02) = 0.004% T HG2 PRO 31 - HB2 PRO 116 14.53 +/- 3.92 0.291% * 0.8475% (0.67 1.0 10.00 0.02 0.02) = 0.004% HB3 LYS+ 63 - HB3 LYS+ 55 10.11 +/- 4.29 1.596% * 0.1039% (0.83 1.0 1.00 0.02 0.46) = 0.002% HB3 LYS+ 113 - HB2 PRO 116 8.63 +/- 1.88 1.738% * 0.0831% (0.66 1.0 1.00 0.02 0.02) = 0.002% HB3 ARG+ 53 - HB3 LYS+ 55 6.78 +/- 0.87 1.708% * 0.0588% (0.47 1.0 1.00 0.02 1.64) = 0.001% HB3 LYS+ 108 - HB2 PRO 116 14.74 +/- 4.96 0.950% * 0.0811% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 18 - HB2 PRO 116 11.46 +/- 3.86 1.426% * 0.0497% (0.40 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HB2 PRO 116 12.52 +/- 4.17 1.092% * 0.0300% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HB3 LYS+ 55 17.60 +/- 4.80 0.284% * 0.0983% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB3 LYS+ 55 13.78 +/- 3.34 0.318% * 0.0832% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 LYS+ 55 17.88 +/- 5.37 0.167% * 0.0932% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 LYS+ 55 17.82 +/- 5.03 0.147% * 0.0983% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 PRO 116 18.47 +/- 3.63 0.182% * 0.0703% (0.56 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HB2 PRO 116 15.30 +/- 4.37 0.570% * 0.0219% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 LYS+ 55 24.02 +/- 7.34 0.122% * 0.0959% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 LYS+ 55 17.69 +/- 3.85 0.111% * 0.0983% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HB3 LYS+ 55 17.43 +/- 4.77 0.164% * 0.0588% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HB3 LYS+ 55 22.58 +/- 7.10 0.231% * 0.0354% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 PRO 116 16.36 +/- 4.13 0.147% * 0.0497% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 PRO 116 22.10 +/- 3.47 0.052% * 0.0878% (0.70 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HB3 LYS+ 55 20.97 +/- 4.73 0.095% * 0.0259% (0.21 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 2055 (1.56, 1.96, 32.49 ppm): 18 chemical-shift based assignments, quality = 0.432, support = 0.469, residual support = 0.607: QG2 THR 24 - HB2 PRO 116 10.57 +/- 4.52 11.294% * 21.3580% (0.42 0.52 1.46) = 34.004% kept HB3 LEU 90 - HB2 PRO 116 11.22 +/- 2.93 6.566% * 30.0279% (0.48 0.64 0.02) = 27.794% kept HG3 LYS+ 60 - HB3 LYS+ 55 11.01 +/- 2.43 7.119% * 19.2958% (0.41 0.48 0.02) = 19.363% kept HB3 LEU 23 - HB2 PRO 116 11.48 +/- 3.97 7.990% * 3.5231% (0.25 0.14 2.28) = 3.968% kept HD3 LYS+ 60 - HB3 LYS+ 55 10.81 +/- 1.99 4.735% * 5.2810% (0.50 0.11 0.02) = 3.525% kept HB ILE 19 - HB2 PRO 116 13.57 +/- 3.63 3.598% * 5.9348% (0.35 0.17 0.25) = 3.010% kept HB3 LEU 90 - HB3 LYS+ 55 19.50 +/- 6.38 2.085% * 6.6302% (0.59 0.12 0.02) = 1.948% kept HG13 ILE 29 - HB3 LYS+ 55 10.38 +/- 3.48 9.679% * 1.0970% (0.56 0.02 0.02) = 1.497% kept QG2 THR 24 - HB3 LYS+ 55 11.84 +/- 3.28 8.070% * 1.0059% (0.52 0.02 0.02) = 1.144% kept HG LEU 17 - HB2 PRO 116 10.48 +/- 2.89 10.163% * 0.7188% (0.37 0.02 0.02) = 1.030% kept HG13 ILE 29 - HB2 PRO 116 12.54 +/- 3.21 4.990% * 0.8897% (0.46 0.02 0.02) = 0.626% kept HG LEU 17 - HB3 LYS+ 55 15.46 +/- 6.06 4.666% * 0.8863% (0.45 0.02 0.02) = 0.583% kept HD3 LYS+ 60 - HB2 PRO 116 19.13 +/- 4.30 4.218% * 0.7856% (0.40 0.02 0.02) = 0.467% kept HB3 LEU 23 - HB3 LYS+ 55 11.33 +/- 3.29 5.090% * 0.6101% (0.31 0.02 0.02) = 0.438% kept HG3 LYS+ 60 - HB2 PRO 116 19.42 +/- 4.52 2.942% * 0.6461% (0.33 0.02 0.02) = 0.268% kept HB ILE 19 - HB3 LYS+ 55 16.64 +/- 3.64 1.438% * 0.8421% (0.43 0.02 1.18) = 0.171% kept QG2 VAL 80 - HB2 PRO 116 12.31 +/- 2.46 4.250% * 0.2094% (0.11 0.02 0.02) = 0.125% kept QG2 VAL 80 - HB3 LYS+ 55 21.74 +/- 5.03 1.108% * 0.2582% (0.13 0.02 0.02) = 0.040% Distance limit 5.49 A violated in 1 structures by 0.38 A, kept. Peak 2056 (1.44, 1.44, 32.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2057 (1.44, 1.95, 32.55 ppm): 30 chemical-shift based assignments, quality = 0.733, support = 1.74, residual support = 20.5: O HG3 LYS+ 55 - HB3 LYS+ 55 2.60 +/- 0.25 55.998% * 97.9999% (0.73 10.0 1.75 20.46) = 99.937% kept HG LEU 74 - HB2 PRO 116 11.72 +/- 3.63 2.726% * 0.8764% (0.18 1.0 0.62 0.15) = 0.044% HG LEU 90 - HB3 LYS+ 55 19.60 +/- 6.73 1.878% * 0.1250% (0.82 1.0 0.02 0.02) = 0.004% HB3 LYS+ 60 - HB3 LYS+ 55 10.81 +/- 2.13 1.664% * 0.1250% (0.82 1.0 0.02 0.02) = 0.004% HG LEU 90 - HB2 PRO 116 11.39 +/- 2.93 1.767% * 0.0828% (0.54 1.0 0.02 0.02) = 0.003% HD3 LYS+ 113 - HB2 PRO 116 9.05 +/- 1.87 1.787% * 0.0720% (0.47 1.0 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB3 LYS+ 55 14.83 +/- 3.88 0.793% * 0.0709% (0.46 1.0 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB2 PRO 116 15.22 +/- 4.35 1.110% * 0.0470% (0.31 1.0 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB3 LYS+ 55 17.65 +/- 4.59 0.457% * 0.1086% (0.71 1.0 0.02 0.02) = 0.001% HB3 LYS+ 60 - HB2 PRO 116 19.32 +/- 3.77 0.300% * 0.0828% (0.54 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB3 PRO 35 5.38 +/- 1.39 16.182% * 0.0013% (0.01 1.0 0.02 2.57) = 0.000% HG3 LYS+ 55 - HB2 PRO 116 17.87 +/- 3.21 0.251% * 0.0745% (0.49 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB3 LYS+ 55 15.71 +/- 3.26 0.701% * 0.0248% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 55 18.03 +/- 3.67 0.393% * 0.0423% (0.28 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 55 24.81 +/- 7.05 0.228% * 0.0709% (0.46 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 PRO 116 19.49 +/- 3.96 0.259% * 0.0470% (0.31 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB2 PRO 116 16.26 +/- 4.16 0.713% * 0.0164% (0.11 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB3 LYS+ 55 13.45 +/- 2.58 0.576% * 0.0193% (0.13 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB3 PRO 35 7.06 +/- 1.68 8.319% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB2 PRO 116 16.96 +/- 4.01 0.509% * 0.0128% (0.08 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 PRO 35 16.78 +/- 2.18 0.256% * 0.0240% (0.01 1.0 0.21 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 55 19.65 +/- 3.38 0.227% * 0.0248% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 90 - HB3 PRO 35 18.82 +/- 5.59 0.521% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB2 PRO 116 19.63 +/- 3.93 0.204% * 0.0164% (0.11 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 PRO 35 16.78 +/- 3.46 0.604% * 0.0038% (0.02 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 PRO 35 22.12 +/- 4.69 0.196% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 PRO 35 24.50 +/- 5.16 0.193% * 0.0058% (0.04 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB3 PRO 35 10.78 +/- 1.74 0.980% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 PRO 35 23.47 +/- 3.45 0.104% * 0.0060% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 PRO 35 26.69 +/- 5.70 0.105% * 0.0038% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 2058 (1.37, 1.95, 32.55 ppm): 22 chemical-shift based assignments, quality = 0.439, support = 0.923, residual support = 0.222: QB ALA 91 - HB2 PRO 116 9.95 +/- 2.51 9.516% * 18.0053% (0.55 0.81 0.18) = 27.827% kept HB3 LYS+ 20 - HB2 PRO 116 12.50 +/- 3.53 6.106% * 24.9202% (0.53 1.15 0.26) = 24.714% kept HG3 LYS+ 20 - HB2 PRO 116 12.54 +/- 3.82 5.664% * 14.0648% (0.28 1.23 0.26) = 12.937% kept HB2 LYS+ 20 - HB2 PRO 116 12.45 +/- 3.63 4.804% * 13.9094% (0.37 0.92 0.26) = 10.852% kept HG13 ILE 19 - HB2 PRO 116 13.98 +/- 4.07 4.266% * 10.7229% (0.44 0.60 0.25) = 7.430% kept HG LEU 74 - HB2 PRO 116 11.72 +/- 3.63 5.962% * 7.6586% (0.30 0.62 0.15) = 7.416% kept HD3 LYS+ 20 - HB2 PRO 116 12.59 +/- 3.98 7.201% * 4.7355% (0.10 1.15 0.26) = 5.538% kept HB3 LYS+ 20 - HB3 LYS+ 55 15.02 +/- 3.48 4.781% * 0.6114% (0.75 0.02 0.02) = 0.475% kept QB ALA 91 - HB3 LYS+ 55 17.10 +/- 4.35 3.900% * 0.6266% (0.77 0.02 0.02) = 0.397% kept HG3 ARG+ 22 - HB3 LYS+ 55 14.46 +/- 3.55 4.323% * 0.5304% (0.65 0.02 0.02) = 0.372% kept HG3 ARG+ 22 - HB2 PRO 116 13.35 +/- 3.60 5.030% * 0.3762% (0.46 0.02 0.02) = 0.307% kept QG2 THR 39 - HB3 LYS+ 55 15.27 +/- 2.70 3.589% * 0.4810% (0.59 0.02 0.02) = 0.280% kept HB2 LYS+ 20 - HB3 LYS+ 55 15.46 +/- 3.52 3.975% * 0.4285% (0.53 0.02 0.02) = 0.277% kept HB2 LEU 17 - HB2 PRO 116 10.92 +/- 3.41 10.925% * 0.1172% (0.14 0.02 0.02) = 0.208% kept HG3 LYS+ 20 - HB3 LYS+ 55 15.41 +/- 3.74 3.932% * 0.3224% (0.40 0.02 0.02) = 0.206% kept HG13 ILE 19 - HB3 LYS+ 55 16.14 +/- 2.76 2.309% * 0.5062% (0.62 0.02 1.18) = 0.190% kept QG2 THR 39 - HB2 PRO 116 18.34 +/- 4.18 2.325% * 0.3412% (0.42 0.02 0.02) = 0.129% kept HB2 LEU 17 - HB3 LYS+ 55 16.00 +/- 5.70 4.767% * 0.1652% (0.20 0.02 0.02) = 0.128% kept HG2 LYS+ 78 - HB2 PRO 116 16.48 +/- 3.23 1.620% * 0.4214% (0.52 0.02 0.02) = 0.111% kept HG LEU 74 - HB3 LYS+ 55 18.03 +/- 3.67 1.746% * 0.3458% (0.43 0.02 0.02) = 0.098% HG2 LYS+ 78 - HB3 LYS+ 55 25.99 +/- 5.06 0.602% * 0.5940% (0.73 0.02 0.02) = 0.058% HD3 LYS+ 20 - HB3 LYS+ 55 15.88 +/- 3.84 2.657% * 0.1160% (0.14 0.02 0.02) = 0.050% Distance limit 5.50 A violated in 7 structures by 1.01 A, kept. Peak 2059 (1.15, 1.90, 32.60 ppm): 24 chemical-shift based assignments, quality = 0.458, support = 0.484, residual support = 0.0628: HG LEU 74 - HB3 MET 118 15.40 +/- 3.26 2.529% * 56.7130% (0.93 0.54 0.02) = 37.543% kept HG LEU 74 - HB2 PRO 116 11.72 +/- 3.63 5.156% * 16.4954% (0.24 0.62 0.15) = 22.267% kept QB ALA 33 - HB3 PRO 35 5.96 +/- 1.50 25.588% * 1.9241% (0.05 0.32 0.02) = 12.890% kept HB2 LEU 74 - HB2 PRO 116 11.44 +/- 3.73 8.526% * 5.3425% (0.09 0.54 0.15) = 11.925% kept HG3 LYS+ 32 - HB3 PRO 35 11.50 +/- 1.51 4.440% * 3.8270% (0.05 0.63 0.02) = 4.449% kept QB ALA 33 - HB3 MET 118 17.58 +/- 5.04 3.509% * 4.6158% (0.39 0.11 0.02) = 4.240% kept HG LEU 74 - HB3 PRO 35 16.78 +/- 2.18 1.348% * 3.1018% (0.13 0.21 0.02) = 1.094% kept HG3 LYS+ 32 - HB3 MET 118 19.68 +/- 5.78 3.730% * 0.8649% (0.39 0.02 0.02) = 0.845% kept QG2 THR 106 - HB3 MET 118 13.36 +/- 2.98 2.948% * 1.0240% (0.46 0.02 0.02) = 0.790% kept HB2 LEU 74 - HB3 MET 118 14.98 +/- 3.82 3.492% * 0.7896% (0.35 0.02 0.02) = 0.722% kept HD3 LYS+ 111 - HB3 MET 118 15.94 +/- 4.52 4.207% * 0.6493% (0.29 0.02 0.02) = 0.715% kept HG3 PRO 59 - HB3 MET 118 19.28 +/- 5.58 1.379% * 1.7573% (0.78 0.02 0.02) = 0.634% kept QG2 THR 106 - HB2 PRO 116 10.52 +/- 2.81 9.066% * 0.2590% (0.12 0.02 0.02) = 0.615% kept HD3 LYS+ 111 - HB2 PRO 116 13.04 +/- 2.85 5.133% * 0.1642% (0.07 0.02 0.02) = 0.221% kept HG3 PRO 59 - HB2 PRO 116 18.31 +/- 3.72 1.430% * 0.4444% (0.20 0.02 0.02) = 0.166% kept HB3 LYS+ 66 - HB3 MET 118 21.11 +/- 4.99 0.871% * 0.7176% (0.32 0.02 0.02) = 0.164% kept QB ALA 33 - HB2 PRO 116 15.61 +/- 3.66 2.700% * 0.2187% (0.10 0.02 0.02) = 0.155% kept HG3 LYS+ 32 - HB2 PRO 116 17.08 +/- 3.78 2.546% * 0.2187% (0.10 0.02 0.02) = 0.146% kept QG2 THR 106 - HB3 PRO 35 19.20 +/- 4.99 3.671% * 0.1433% (0.06 0.02 0.02) = 0.138% kept HB3 LYS+ 66 - HB2 PRO 116 18.49 +/- 4.98 2.185% * 0.1815% (0.08 0.02 0.02) = 0.104% kept HB3 LYS+ 66 - HB3 PRO 35 17.87 +/- 4.09 2.592% * 0.1004% (0.04 0.02 0.02) = 0.068% HG3 PRO 59 - HB3 PRO 35 22.97 +/- 4.54 0.828% * 0.2459% (0.11 0.02 0.02) = 0.053% HB2 LEU 74 - HB3 PRO 35 17.58 +/- 2.75 1.444% * 0.1105% (0.05 0.02 0.02) = 0.042% HD3 LYS+ 111 - HB3 PRO 35 27.95 +/- 5.13 0.683% * 0.0909% (0.04 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 2 structures by 0.47 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 2060 (0.92, 2.13, 32.57 ppm): 15 chemical-shift based assignments, quality = 0.0719, support = 4.08, residual support = 27.4: O QG2 VAL 87 - HB VAL 87 2.12 +/- 0.01 67.277% * 93.5639% (0.07 10.0 4.11 27.63) = 99.229% kept QG2 VAL 105 - HB VAL 87 8.52 +/- 3.08 12.207% * 2.9974% (0.05 1.0 0.93 0.14) = 0.577% kept QG1 VAL 105 - HB VAL 87 9.25 +/- 2.80 5.006% * 1.4341% (0.12 1.0 0.19 0.14) = 0.113% kept QD1 LEU 17 - HB VAL 87 7.80 +/- 2.12 4.362% * 0.8647% (0.12 1.0 0.11 0.02) = 0.059% QG2 VAL 73 - HB VAL 87 11.11 +/- 3.43 3.434% * 0.2046% (0.16 1.0 0.02 0.02) = 0.011% QG1 VAL 47 - HB VAL 87 14.45 +/- 3.74 3.475% * 0.0712% (0.05 1.0 0.02 0.02) = 0.004% QG2 VAL 99 - HB VAL 87 14.90 +/- 3.21 0.440% * 0.2068% (0.16 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HB VAL 87 13.26 +/- 4.10 0.941% * 0.0858% (0.07 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB VAL 87 13.06 +/- 2.62 0.461% * 0.1305% (0.10 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB VAL 87 11.33 +/- 2.88 0.862% * 0.0644% (0.05 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB VAL 87 14.50 +/- 3.62 0.479% * 0.0858% (0.07 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HB VAL 87 14.48 +/- 3.09 0.367% * 0.1016% (0.08 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB VAL 87 14.28 +/- 3.31 0.369% * 0.0644% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 87 16.55 +/- 2.89 0.227% * 0.0783% (0.06 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB VAL 87 22.02 +/- 4.26 0.096% * 0.0465% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 2061 (0.72, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2062 (8.77, 2.05, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.118, support = 4.39, residual support = 46.5: O HN VAL 62 - HB VAL 62 2.87 +/- 0.42 88.387% * 99.2512% (0.12 10.0 4.39 46.53) = 99.991% kept HN SER 69 - HB VAL 62 13.04 +/- 3.06 1.842% * 0.0931% (0.11 1.0 0.02 0.02) = 0.002% HN THR 95 - HB3 PRO 112 16.50 +/- 5.23 2.521% * 0.0509% (0.06 1.0 0.02 0.02) = 0.001% HN THR 95 - HB2 PRO 112 16.75 +/- 5.00 2.081% * 0.0613% (0.07 1.0 0.02 0.02) = 0.001% HN PHE 34 - HB VAL 62 17.42 +/- 2.77 0.719% * 0.1282% (0.15 1.0 0.02 0.02) = 0.001% HN PHE 34 - HB2 PRO 112 19.86 +/- 4.34 1.287% * 0.0639% (0.08 1.0 0.02 0.02) = 0.001% HN THR 95 - HB VAL 62 19.52 +/- 4.03 0.458% * 0.1229% (0.15 1.0 0.02 0.02) = 0.001% HN PHE 34 - HB3 PRO 112 19.68 +/- 3.94 0.869% * 0.0531% (0.06 1.0 0.02 0.02) = 0.001% HN SER 69 - HB2 PRO 112 17.58 +/- 2.78 0.593% * 0.0464% (0.06 1.0 0.02 0.02) = 0.000% HN SER 69 - HB3 PRO 112 17.39 +/- 2.60 0.570% * 0.0386% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 62 - HB2 PRO 112 20.58 +/- 3.01 0.318% * 0.0495% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 62 - HB3 PRO 112 20.44 +/- 3.35 0.356% * 0.0411% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2063 (8.60, 2.27, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.123, support = 0.02, residual support = 0.02: HN LYS+ 20 - HB2 PRO 86 11.90 +/- 3.08 37.386% * 34.9976% (0.15 0.02 0.02) = 50.926% kept HN VAL 73 - HB2 PRO 86 12.29 +/- 3.57 34.306% * 17.3793% (0.08 0.02 0.02) = 23.206% kept HN VAL 80 - HB2 PRO 86 14.86 +/- 2.18 20.774% * 23.0975% (0.10 0.02 0.02) = 18.676% kept HN THR 39 - HB2 PRO 86 20.37 +/- 4.46 7.534% * 24.5257% (0.11 0.02 0.02) = 7.192% kept Distance limit 5.50 A violated in 16 structures by 4.03 A, eliminated. Peak unassigned. Peak 2064 (4.47, 1.97, 32.15 ppm): 12 chemical-shift based assignments, quality = 0.0567, support = 1.53, residual support = 13.4: HA PRO 86 - HB2 PRO 116 4.02 +/- 1.07 42.548% * 43.3638% (0.06 1.54 16.25) = 81.363% kept HA ASN 89 - HB2 PRO 116 8.70 +/- 1.43 6.771% * 39.2165% (0.04 1.95 1.76) = 11.710% kept HA VAL 73 - HB2 PRO 116 13.04 +/- 3.35 10.018% * 13.8319% (0.04 0.75 0.02) = 6.110% kept HA ALA 103 - HB2 PRO 116 8.83 +/- 2.87 15.623% * 0.6055% (0.06 0.02 0.19) = 0.417% kept HA ILE 101 - HB2 PRO 116 10.63 +/- 3.68 6.804% * 0.5024% (0.05 0.02 0.02) = 0.151% kept HA ASN 76 - HB2 PRO 116 13.75 +/- 4.40 5.302% * 0.3301% (0.04 0.02 0.02) = 0.077% HA ILE 100 - HB2 PRO 116 12.80 +/- 3.71 2.271% * 0.5241% (0.06 0.02 0.02) = 0.052% HA SER 77 - HB2 PRO 116 15.99 +/- 4.68 4.922% * 0.1564% (0.02 0.02 0.02) = 0.034% HA LYS+ 32 - HB2 PRO 116 16.32 +/- 3.80 1.062% * 0.5935% (0.06 0.02 0.02) = 0.028% HA GLU- 50 - HB2 PRO 116 15.78 +/- 4.76 1.378% * 0.3805% (0.04 0.02 0.02) = 0.023% HA CYS 123 - HB2 PRO 116 14.66 +/- 3.68 2.155% * 0.2140% (0.02 0.02 0.02) = 0.020% HA VAL 99 - HB2 PRO 116 15.31 +/- 3.79 1.146% * 0.2813% (0.03 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2065 (4.46, 2.32, 32.18 ppm): 22 chemical-shift based assignments, quality = 0.711, support = 5.58, residual support = 28.8: O HA PRO 86 - HB3 PRO 86 2.35 +/- 0.13 45.302% * 53.4854% (0.80 10.0 5.12 29.00) = 70.431% kept O HA PRO 86 - HB2 PRO 86 2.69 +/- 0.13 30.394% * 32.6031% (0.49 10.0 6.71 29.00) = 28.805% kept HA ASN 89 - HB2 PRO 86 7.27 +/- 0.86 1.889% * 7.2889% (0.35 1.0 6.27 6.76) = 0.400% kept HA ASN 89 - HB3 PRO 86 7.79 +/- 1.04 1.966% * 5.9980% (0.57 1.0 3.14 6.76) = 0.343% kept HA ALA 103 - HB3 PRO 86 8.32 +/- 2.27 2.854% * 0.0484% (0.73 1.0 0.02 0.02) = 0.004% HA ILE 101 - HB3 PRO 86 10.40 +/- 3.32 2.025% * 0.0568% (0.85 1.0 0.02 0.02) = 0.003% HA ILE 100 - HB3 PRO 86 12.73 +/- 3.26 1.522% * 0.0559% (0.84 1.0 0.02 0.02) = 0.002% HA ILE 101 - HB2 PRO 86 10.52 +/- 3.38 2.434% * 0.0346% (0.52 1.0 0.02 0.02) = 0.002% HA ALA 103 - HB2 PRO 86 8.02 +/- 2.06 2.484% * 0.0295% (0.44 1.0 0.02 0.02) = 0.002% HA VAL 73 - HB2 PRO 86 12.24 +/- 2.84 1.433% * 0.0234% (0.35 1.0 0.02 0.02) = 0.001% HA ILE 100 - HB2 PRO 86 12.80 +/- 3.26 0.942% * 0.0341% (0.51 1.0 0.02 0.02) = 0.001% HA VAL 73 - HB3 PRO 86 12.43 +/- 2.60 0.739% * 0.0385% (0.58 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HB3 PRO 86 16.25 +/- 4.97 0.404% * 0.0574% (0.86 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HB3 PRO 86 10.45 +/- 3.06 1.671% * 0.0129% (0.19 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HB2 PRO 86 15.86 +/- 5.14 0.451% * 0.0350% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB3 PRO 86 15.18 +/- 3.20 0.294% * 0.0535% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 PRO 86 16.32 +/- 3.72 0.305% * 0.0503% (0.76 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 PRO 86 15.78 +/- 3.63 0.368% * 0.0306% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HB2 PRO 86 10.83 +/- 3.05 1.417% * 0.0079% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB2 PRO 86 15.21 +/- 3.22 0.282% * 0.0326% (0.49 1.0 0.02 0.02) = 0.000% HB THR 24 - HB3 PRO 86 14.84 +/- 5.01 0.428% * 0.0144% (0.22 1.0 0.02 0.02) = 0.000% HB THR 24 - HB2 PRO 86 14.94 +/- 4.84 0.398% * 0.0088% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 2066 (4.39, 2.18, 32.14 ppm): 11 chemical-shift based assignments, quality = 0.631, support = 2.68, residual support = 16.1: T HA VAL 73 - HB3 PRO 104 6.28 +/- 4.08 36.629% * 75.8624% (0.66 10.00 1.88 5.88) = 77.580% kept HA ASN 89 - HB3 PRO 104 3.95 +/- 0.76 42.566% * 17.6794% (0.51 1.00 5.71 54.93) = 21.010% kept HA SER 88 - HB3 PRO 104 7.54 +/- 1.39 8.226% * 6.1032% (0.65 1.00 1.54 0.49) = 1.402% kept HA LYS+ 117 - HB3 PRO 104 13.22 +/- 3.20 8.441% * 0.0144% (0.12 1.00 0.02 0.02) = 0.003% HA TRP 51 - HB3 PRO 104 18.44 +/- 3.86 0.586% * 0.0779% (0.64 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB3 PRO 104 21.09 +/- 5.59 0.512% * 0.0629% (0.52 1.00 0.02 0.02) = 0.001% HA LYS+ 60 - HB3 PRO 104 19.67 +/- 5.10 0.531% * 0.0533% (0.44 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB3 PRO 104 18.60 +/- 3.24 0.447% * 0.0598% (0.49 1.00 0.02 0.02) = 0.001% HA THR 38 - HB3 PRO 104 17.56 +/- 3.28 0.529% * 0.0433% (0.36 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - HB3 PRO 104 16.70 +/- 3.27 1.004% * 0.0205% (0.17 1.00 0.02 0.02) = 0.001% HA THR 24 - HB3 PRO 104 18.36 +/- 3.08 0.529% * 0.0229% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2067 (4.39, 1.84, 32.20 ppm): 24 chemical-shift based assignments, quality = 0.522, support = 3.68, residual support = 21.7: O T HA VAL 73 - HB VAL 73 2.50 +/- 0.23 53.063% * 30.3505% (0.43 10.0 10.00 3.10 23.15) = 65.735% kept T HA VAL 73 - HB2 PRO 104 6.71 +/- 3.34 11.552% * 51.5557% (0.74 1.0 10.00 4.53 5.88) = 24.310% kept HA ASN 89 - HB2 PRO 104 3.83 +/- 0.63 19.809% * 11.3242% (0.57 1.0 1.00 5.71 54.93) = 9.156% kept HA SER 88 - HB2 PRO 104 7.33 +/- 1.43 3.362% * 4.2336% (0.75 1.0 1.00 1.61 0.49) = 0.581% kept HA ASN 89 - HB VAL 73 8.78 +/- 2.49 2.921% * 1.7343% (0.33 1.0 1.00 1.49 0.67) = 0.207% kept T HA LYS+ 60 - HB2 PRO 104 20.00 +/- 4.90 0.238% * 0.2996% (0.43 1.0 10.00 0.02 0.02) = 0.003% T HA LYS+ 60 - HB VAL 73 19.58 +/- 4.13 0.310% * 0.1764% (0.25 1.0 10.00 0.02 0.02) = 0.002% HA ALA 37 - HB VAL 73 16.56 +/- 4.46 2.531% * 0.0202% (0.29 1.0 1.00 0.02 0.02) = 0.002% HA SER 88 - HB VAL 73 11.75 +/- 2.24 0.671% * 0.0309% (0.44 1.0 1.00 0.02 0.02) = 0.001% HA TRP 51 - HB2 PRO 104 18.73 +/- 4.24 0.295% * 0.0475% (0.68 1.0 1.00 0.02 0.02) = 0.001% HA THR 38 - HB VAL 73 15.43 +/- 4.14 0.727% * 0.0140% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB2 PRO 104 21.34 +/- 5.72 0.231% * 0.0364% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 PRO 104 12.97 +/- 3.08 0.863% * 0.0072% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB VAL 73 19.64 +/- 3.34 0.177% * 0.0279% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 104 19.24 +/- 3.28 0.137% * 0.0342% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 73 15.98 +/- 4.41 1.061% * 0.0042% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB2 PRO 104 18.23 +/- 3.05 0.172% * 0.0237% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 104 16.85 +/- 3.41 0.371% * 0.0105% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB VAL 73 21.68 +/- 4.92 0.179% * 0.0214% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HB2 PRO 104 18.51 +/- 3.26 0.198% * 0.0181% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB VAL 73 17.93 +/- 2.95 0.404% * 0.0062% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 104 16.72 +/- 2.83 0.222% * 0.0082% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HB VAL 73 20.30 +/- 2.99 0.163% * 0.0106% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 73 14.72 +/- 2.87 0.342% * 0.0048% (0.07 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 2068 (3.86, 2.32, 32.16 ppm): 20 chemical-shift based assignments, quality = 0.425, support = 5.19, residual support = 25.4: O T HD3 PRO 86 - HB3 PRO 86 3.99 +/- 0.12 11.525% * 30.0414% (0.68 10.0 10.00 5.94 29.00) = 36.216% kept O T HD3 PRO 86 - HB2 PRO 86 3.89 +/- 0.08 12.294% * 15.2958% (0.35 10.0 10.00 6.37 29.00) = 19.670% kept O T HD2 PRO 86 - HB3 PRO 86 3.62 +/- 0.20 15.490% * 8.6357% (0.19 10.0 10.00 5.50 29.00) = 13.993% kept T HD2 PRO 116 - HB3 PRO 86 4.69 +/- 0.89 8.549% * 10.6893% (0.24 1.0 10.00 2.03 16.25) = 9.559% kept T HD2 PRO 116 - HB2 PRO 86 4.76 +/- 1.17 10.516% * 5.4425% (0.12 1.0 10.00 3.40 16.25) = 5.987% kept O T HD2 PRO 86 - HB2 PRO 86 4.05 +/- 0.18 11.257% * 4.3969% (0.10 10.0 10.00 5.91 29.00) = 5.178% kept HA VAL 87 - HB2 PRO 86 4.62 +/- 0.57 7.880% * 2.7902% (0.37 1.0 1.00 3.43 19.61) = 2.300% kept HA VAL 87 - HB3 PRO 86 5.66 +/- 0.29 4.124% * 4.5153% (0.72 1.0 1.00 2.82 19.61) = 1.948% kept HA ASN 89 - HB3 PRO 86 7.79 +/- 1.04 2.574% * 4.9181% (0.71 1.0 1.00 3.14 6.76) = 1.324% kept HA ASN 89 - HB2 PRO 86 7.27 +/- 0.86 2.436% * 4.9921% (0.36 1.0 1.00 6.27 6.76) = 1.272% kept HB2 SER 85 - HB3 PRO 86 6.10 +/- 0.68 3.613% * 2.7775% (0.51 1.0 1.00 2.48 2.64) = 1.050% kept HB2 SER 85 - HB2 PRO 86 6.04 +/- 0.75 3.816% * 1.4960% (0.26 1.0 1.00 2.62 2.64) = 0.597% kept HB3 SER 88 - HB2 PRO 86 6.58 +/- 0.80 2.761% * 1.6906% (0.39 1.0 1.00 1.96 2.56) = 0.488% kept HB3 SER 88 - HB3 PRO 86 7.54 +/- 0.69 1.778% * 2.2426% (0.77 1.0 1.00 1.32 2.56) = 0.417% kept HA LYS+ 44 - HB3 PRO 86 17.36 +/- 2.94 0.235% * 0.0213% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HB2 PRO 86 16.99 +/- 3.11 0.328% * 0.0108% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 86 17.17 +/- 3.20 0.210% * 0.0160% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB3 PRO 86 18.89 +/- 4.20 0.203% * 0.0130% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 86 16.86 +/- 3.42 0.236% * 0.0082% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB2 PRO 86 18.75 +/- 3.95 0.175% * 0.0066% (0.15 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 2069 (3.86, 1.97, 32.17 ppm): 10 chemical-shift based assignments, quality = 0.0269, support = 2.14, residual support = 7.7: O HD2 PRO 116 - HB2 PRO 116 4.02 +/- 0.18 34.622% * 48.8462% (0.02 10.0 1.00 2.30 7.10) = 76.524% kept HD3 PRO 86 - HB2 PRO 116 5.57 +/- 0.75 15.493% * 14.9141% (0.06 1.0 1.00 1.89 16.25) = 10.455% kept HA VAL 87 - HB2 PRO 116 6.31 +/- 1.58 15.585% * 5.6261% (0.06 1.0 1.00 0.71 0.14) = 3.967% kept HA ASN 89 - HB2 PRO 116 8.70 +/- 1.43 4.910% * 15.4669% (0.06 1.0 1.00 1.95 1.76) = 3.437% kept HD2 PRO 86 - HB2 PRO 116 5.48 +/- 0.65 15.460% * 4.4166% (0.01 1.0 1.00 2.26 16.25) = 3.090% kept HB3 SER 88 - HB2 PRO 116 8.09 +/- 1.46 5.935% * 5.7134% (0.06 1.0 1.00 0.67 0.02) = 1.534% kept HB2 SER 85 - HB2 PRO 116 7.71 +/- 1.02 5.467% * 3.8050% (0.04 1.0 1.00 0.71 0.02) = 0.941% kept T HA LYS+ 44 - HB2 PRO 116 17.26 +/- 3.38 0.961% * 1.0697% (0.04 1.0 10.00 0.02 0.02) = 0.047% HA ILE 48 - HB2 PRO 116 16.71 +/- 3.49 0.838% * 0.0821% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA VAL 125 - HB2 PRO 116 18.76 +/- 4.15 0.728% * 0.0599% (0.02 1.0 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2070 (3.76, 2.18, 32.19 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 4.19, residual support = 29.6: O HD3 PRO 104 - HB3 PRO 104 3.81 +/- 0.26 49.622% * 74.7813% (0.55 10.0 1.00 3.73 21.80) = 76.528% kept HA ASN 89 - HB3 PRO 104 3.95 +/- 0.76 45.981% * 24.7422% (0.63 1.0 1.00 5.71 54.93) = 23.462% kept T HA LYS+ 44 - HB3 PRO 104 16.25 +/- 2.25 0.738% * 0.2319% (0.17 1.0 10.00 0.02 0.02) = 0.004% HB3 SER 27 - HB3 PRO 104 16.73 +/- 4.22 1.572% * 0.1086% (0.79 1.0 1.00 0.02 0.02) = 0.004% HA LEU 43 - HB3 PRO 104 15.19 +/- 3.00 1.479% * 0.0409% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HB3 PRO 104 17.67 +/- 2.75 0.609% * 0.0952% (0.69 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2071 (3.62, 1.85, 32.26 ppm): 6 chemical-shift based assignments, quality = 0.561, support = 5.65, residual support = 54.2: HA ASN 89 - HB2 PRO 104 3.83 +/- 0.63 68.553% * 91.7364% (0.57 5.71 54.93) = 98.649% kept HA ASN 89 - HB VAL 73 8.78 +/- 2.49 11.040% * 6.9969% (0.17 1.49 0.67) = 1.212% kept HD2 PRO 112 - HB2 PRO 104 12.20 +/- 3.14 15.094% * 0.5159% (0.91 0.02 0.02) = 0.122% kept HD2 PRO 112 - HB VAL 73 16.17 +/- 3.90 3.392% * 0.1513% (0.27 0.02 0.02) = 0.008% HA ILE 48 - HB2 PRO 104 18.07 +/- 2.49 0.906% * 0.4636% (0.82 0.02 0.02) = 0.007% HA ILE 48 - HB VAL 73 17.76 +/- 3.34 1.014% * 0.1359% (0.24 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2072 (3.44, 2.06, 32.18 ppm): 9 chemical-shift based assignments, quality = 0.151, support = 3.13, residual support = 46.5: O T HA VAL 62 - HB VAL 62 2.63 +/- 0.33 82.247% * 98.0728% (0.15 10.0 10.00 3.13 46.53) = 99.777% kept HA ILE 48 - HB VAL 62 7.03 +/- 2.37 11.349% * 1.5565% (0.03 1.0 1.00 1.56 23.53) = 0.219% kept HB2 SER 69 - HB VAL 62 13.12 +/- 3.41 2.794% * 0.0719% (0.11 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 31 - HB VAL 62 12.27 +/- 3.11 1.612% * 0.0275% (0.04 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB VAL 62 24.88 +/- 5.28 0.561% * 0.0756% (0.12 1.0 1.00 0.02 0.02) = 0.001% HA THR 39 - HB VAL 62 16.31 +/- 2.56 0.463% * 0.0521% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB THR 79 - HB VAL 62 26.74 +/- 5.22 0.240% * 0.0756% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HB VAL 62 17.99 +/- 3.31 0.439% * 0.0305% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB VAL 62 19.37 +/- 2.54 0.295% * 0.0375% (0.06 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 2080 (2.61, 2.61, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2084 (2.50, 2.49, 32.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2089 (2.31, 1.95, 32.25 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 4.23, residual support = 16.2: T HB3 PRO 86 - HB2 PRO 116 2.90 +/- 0.76 47.058% * 61.6993% (0.38 10.00 3.89 16.25) = 59.796% kept T HB2 PRO 86 - HB2 PRO 116 2.82 +/- 0.86 51.130% * 38.1785% (0.24 10.00 4.73 16.25) = 40.202% kept HB2 TYR 83 - HB2 PRO 116 12.47 +/- 2.05 1.196% * 0.0306% (0.19 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 PRO 116 16.78 +/- 3.97 0.399% * 0.0335% (0.21 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 116 21.59 +/- 3.50 0.217% * 0.0581% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2095 (2.18, 1.84, 32.19 ppm): 18 chemical-shift based assignments, quality = 0.582, support = 2.84, residual support = 21.7: O T HB3 PRO 104 - HB2 PRO 104 1.75 +/- 0.00 56.048% * 65.1897% (0.63 10.0 10.00 2.96 21.80) = 83.606% kept O HG2 PRO 104 - HB2 PRO 104 2.48 +/- 0.27 21.603% * 31.7312% (0.31 10.0 1.00 2.30 21.80) = 15.686% kept HB3 PRO 104 - HB VAL 73 6.83 +/- 4.24 13.748% * 2.2310% (0.58 1.0 1.00 0.75 5.88) = 0.702% kept HG2 PRO 104 - HB VAL 73 7.53 +/- 3.42 2.419% * 0.0290% (0.28 1.0 1.00 0.02 5.88) = 0.002% HB3 GLU- 75 - HB VAL 73 7.31 +/- 2.11 2.610% * 0.0189% (0.18 1.0 1.00 0.02 1.55) = 0.001% HG2 GLN 102 - HB2 PRO 104 9.09 +/- 1.38 0.529% * 0.0602% (0.58 1.0 1.00 0.02 0.02) = 0.001% T HA1 GLY 58 - HB2 PRO 104 18.92 +/- 5.60 0.117% * 0.1942% (0.19 1.0 10.00 0.02 0.57) = 0.001% HB3 GLU- 75 - HB2 PRO 104 9.79 +/- 2.78 1.018% * 0.0208% (0.20 1.0 1.00 0.02 0.96) = 0.000% HB2 ASP- 82 - HB2 PRO 104 11.26 +/- 2.25 0.321% * 0.0617% (0.60 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HB VAL 73 19.20 +/- 4.91 0.109% * 0.1772% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HB VAL 73 12.31 +/- 2.23 0.260% * 0.0563% (0.55 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB VAL 73 11.67 +/- 1.92 0.263% * 0.0549% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB2 PRO 104 12.99 +/- 2.97 0.456% * 0.0292% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 104 21.02 +/- 7.06 0.140% * 0.0422% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB VAL 73 22.83 +/- 7.44 0.093% * 0.0385% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB VAL 73 16.45 +/- 3.11 0.110% * 0.0267% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 104 21.22 +/- 6.12 0.100% * 0.0201% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB VAL 73 22.77 +/- 5.60 0.056% * 0.0184% (0.18 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 2097 (1.89, 1.89, 32.31 ppm): 1 diagonal assignment: HB3 MET 118 - HB3 MET 118 (0.45) kept Peak 2098 (1.85, 2.18, 32.17 ppm): 8 chemical-shift based assignments, quality = 0.733, support = 2.94, residual support = 21.6: O HB2 PRO 104 - HB3 PRO 104 1.75 +/- 0.00 70.836% * 96.4000% (0.73 10.0 2.96 21.80) = 99.060% kept HB3 LYS+ 72 - HB3 PRO 104 7.21 +/- 4.52 19.231% * 3.3463% (0.73 1.0 0.70 0.02) = 0.934% kept HG3 PRO 112 - HB3 PRO 104 12.05 +/- 3.69 5.682% * 0.0512% (0.39 1.0 0.02 0.02) = 0.004% HB3 ARG+ 84 - HB3 PRO 104 9.88 +/- 3.09 3.328% * 0.0270% (0.21 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HB3 PRO 104 15.04 +/- 6.17 0.485% * 0.0243% (0.18 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HB3 PRO 104 20.17 +/- 6.52 0.188% * 0.0512% (0.39 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 PRO 104 16.83 +/- 3.32 0.119% * 0.0668% (0.51 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 PRO 104 20.02 +/- 5.75 0.131% * 0.0332% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2101 (0.92, 2.27, 32.00 ppm): 15 chemical-shift based assignments, quality = 0.117, support = 3.89, residual support = 18.6: QG2 VAL 87 - HB2 PRO 86 3.04 +/- 0.98 47.747% * 66.3959% (0.12 4.08 19.61) = 94.612% kept QG2 VAL 105 - HB2 PRO 86 7.98 +/- 2.52 13.116% * 6.3746% (0.09 0.51 0.02) = 2.495% kept QG2 VAL 73 - HB2 PRO 86 10.10 +/- 3.55 12.281% * 3.3255% (0.17 0.14 0.02) = 1.219% kept HG LEU 74 - HB2 PRO 86 11.42 +/- 3.06 1.548% * 19.3640% (0.10 1.35 0.02) = 0.894% kept QD1 LEU 17 - HB2 PRO 86 7.51 +/- 2.51 12.739% * 1.6274% (0.09 0.13 0.02) = 0.619% kept QG1 VAL 105 - HB2 PRO 86 8.82 +/- 1.92 3.352% * 1.0983% (0.08 0.10 0.02) = 0.110% kept QG2 VAL 99 - HB2 PRO 86 13.38 +/- 2.93 0.874% * 0.4570% (0.16 0.02 0.02) = 0.012% QD1 LEU 67 - HB2 PRO 86 14.46 +/- 3.35 1.076% * 0.3064% (0.11 0.02 0.02) = 0.010% QG1 VAL 47 - HB2 PRO 86 14.46 +/- 3.13 1.067% * 0.2681% (0.10 0.02 0.02) = 0.009% HG13 ILE 68 - HB2 PRO 86 13.68 +/- 3.07 0.668% * 0.3439% (0.12 0.02 0.02) = 0.007% QG2 ILE 29 - HB2 PRO 86 11.07 +/- 2.43 1.994% * 0.0731% (0.03 0.02 0.02) = 0.004% HG12 ILE 29 - HB2 PRO 86 12.54 +/- 3.12 1.164% * 0.1054% (0.04 0.02 0.02) = 0.004% QG1 VAL 80 - HB2 PRO 86 12.14 +/- 2.28 1.281% * 0.0937% (0.03 0.02 0.02) = 0.004% HG12 ILE 68 - HB2 PRO 86 13.55 +/- 3.22 0.739% * 0.0731% (0.03 0.02 0.02) = 0.002% QG2 VAL 62 - HB2 PRO 86 16.77 +/- 2.56 0.356% * 0.0937% (0.03 0.02 0.02) = 0.001% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2102 (8.59, 1.96, 31.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2103 (7.42, 2.35, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2104 (4.29, 2.24, 32.00 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 0.695, residual support = 0.322: HA ASN 89 - HG3 MET 118 13.34 +/- 3.59 6.686% * 64.1061% (0.31 1.04 0.52) = 60.404% kept HA LEU 90 - HG3 MET 118 15.36 +/- 5.13 8.334% * 17.3275% (0.35 0.25 0.02) = 20.351% kept HA PRO 104 - HG3 MET 118 14.11 +/- 4.61 8.287% * 6.3136% (0.31 0.10 0.02) = 7.373% kept HA THR 106 - HG3 MET 118 15.64 +/- 4.29 5.012% * 5.2611% (0.31 0.09 0.02) = 3.716% kept HA SER 85 - HG3 MET 118 12.02 +/- 2.73 9.731% * 2.1651% (0.14 0.08 0.02) = 2.969% kept HA VAL 73 - HG3 MET 118 16.67 +/- 4.68 6.995% * 1.0932% (0.28 0.02 0.02) = 1.078% kept HA ILE 29 - HG3 MET 118 15.87 +/- 4.31 9.020% * 0.8057% (0.21 0.02 0.02) = 1.024% kept HA PRO 112 - HG3 MET 118 12.38 +/- 4.02 14.126% * 0.4393% (0.11 0.02 0.02) = 0.874% kept HA ARG+ 84 - HG3 MET 118 13.76 +/- 3.66 9.563% * 0.3957% (0.10 0.02 0.02) = 0.533% kept HA PRO 52 - HG3 MET 118 18.28 +/- 5.29 7.057% * 0.5341% (0.14 0.02 0.02) = 0.531% kept HA ALA 91 - HG3 MET 118 16.76 +/- 4.80 6.301% * 0.5851% (0.15 0.02 0.02) = 0.520% kept HD3 PRO 59 - HG3 MET 118 18.92 +/- 5.11 5.723% * 0.5341% (0.14 0.02 0.02) = 0.431% kept HA VAL 65 - HG3 MET 118 22.79 +/- 4.79 3.165% * 0.4393% (0.11 0.02 0.02) = 0.196% kept Distance limit 5.40 A violated in 13 structures by 2.15 A, kept. Peak 2105 (4.27, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2107 (3.15, 2.91, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.369, support = 3.49, residual support = 30.7: O T HB3 HIS+ 98 - HB2 HIS+ 98 1.75 +/- 0.00 96.740% * 99.4698% (0.37 10.0 10.00 3.49 30.68) = 99.998% kept HB3 PHE 34 - HB2 HIS+ 98 11.85 +/- 3.87 1.035% * 0.0703% (0.26 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 35 - HB2 HIS+ 98 14.45 +/- 3.97 0.393% * 0.1239% (0.46 1.0 1.00 0.02 0.02) = 0.001% HD3 ARG+ 84 - HB2 HIS+ 98 15.29 +/- 4.14 0.583% * 0.0345% (0.13 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HB2 HIS+ 98 19.98 +/- 3.77 0.111% * 0.1218% (0.45 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 HIS+ 98 12.88 +/- 2.26 0.353% * 0.0383% (0.14 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 HIS+ 98 19.26 +/- 4.95 0.205% * 0.0424% (0.16 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 HIS+ 98 23.96 +/- 4.76 0.186% * 0.0424% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 HIS+ 98 16.54 +/- 3.35 0.224% * 0.0289% (0.11 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB2 HIS+ 98 18.71 +/- 4.53 0.171% * 0.0277% (0.10 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 2108 (2.92, 3.15, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.247, support = 3.47, residual support = 30.5: O HB2 HIS+ 98 - HB3 HIS+ 98 1.75 +/- 0.00 94.274% * 87.0580% (0.25 10.0 3.49 30.68) = 99.232% kept HG3 MET 97 - HB3 HIS+ 98 5.49 +/- 1.23 5.024% * 12.6184% (0.48 1.0 1.49 9.84) = 0.766% kept HE3 LYS+ 60 - HB3 HIS+ 98 15.42 +/- 4.31 0.381% * 0.1837% (0.52 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 HIS+ 98 17.09 +/- 3.62 0.321% * 0.1399% (0.39 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2111 (2.38, 2.23, 72.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2112 (2.23, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2113 (1.91, 1.62, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2114 (1.62, 2.23, 31.94 ppm): 10 chemical-shift based assignments, quality = 0.266, support = 0.276, residual support = 0.0835: HG2 LYS+ 110 - HG3 MET 118 14.48 +/- 3.90 11.228% * 58.3703% (0.27 0.42 0.12) = 58.396% kept HB ILE 100 - HG3 MET 118 16.25 +/- 4.70 10.764% * 15.2543% (0.26 0.11 0.02) = 14.630% kept HG12 ILE 101 - HG3 MET 118 14.53 +/- 4.40 14.138% * 10.8846% (0.26 0.08 0.02) = 13.711% kept HG LEU 23 - HG3 MET 118 13.25 +/- 5.45 15.862% * 2.4460% (0.24 0.02 0.02) = 3.457% kept HG3 LYS+ 110 - HG3 MET 118 14.44 +/- 4.25 13.455% * 2.6734% (0.26 0.02 0.12) = 3.205% kept HG3 LYS+ 78 - HG3 MET 118 18.80 +/- 5.59 8.448% * 3.1935% (0.31 0.02 0.02) = 2.404% kept HB3 LEU 17 - HG3 MET 118 14.73 +/- 4.36 11.360% * 2.1985% (0.22 0.02 0.02) = 2.225% kept HB2 LEU 67 - HG3 MET 118 19.93 +/- 3.68 3.958% * 2.6734% (0.26 0.02 0.02) = 0.943% kept HD3 LYS+ 32 - HG3 MET 118 20.34 +/- 5.81 4.713% * 1.8121% (0.18 0.02 0.02) = 0.761% kept HB3 LYS+ 32 - HG3 MET 118 19.82 +/- 5.74 6.072% * 0.4938% (0.05 0.02 0.02) = 0.267% kept Distance limit 4.61 A violated in 13 structures by 3.24 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 2115 (1.62, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2116 (1.46, 2.02, 31.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2117 (0.94, 1.97, 31.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2119 (7.34, 1.87, 31.57 ppm): 7 chemical-shift based assignments, quality = 0.181, support = 3.59, residual support = 35.3: O HN ARG+ 84 - HB3 ARG+ 84 3.17 +/- 0.52 76.126% * 98.6200% (0.18 10.0 3.60 35.35) = 99.886% kept HE22 GLN 102 - HB3 ARG+ 84 10.21 +/- 3.16 17.017% * 0.4164% (0.11 1.0 0.14 0.02) = 0.094% HZ PHE 34 - HB3 ARG+ 84 17.40 +/- 3.27 1.830% * 0.2426% (0.45 1.0 0.02 0.02) = 0.006% QE PHE 34 - HB3 ARG+ 84 15.61 +/- 2.62 1.797% * 0.2426% (0.45 1.0 0.02 0.02) = 0.006% HZ2 TRP 51 - HB3 ARG+ 84 16.45 +/- 5.45 1.709% * 0.2426% (0.45 1.0 0.02 0.02) = 0.006% QD PHE 34 - HB3 ARG+ 84 16.52 +/- 2.43 1.100% * 0.1279% (0.23 1.0 0.02 0.02) = 0.002% HN VAL 47 - HB3 ARG+ 84 20.49 +/- 3.35 0.421% * 0.1080% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2120 (7.33, 1.77, 31.52 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 4.3, residual support = 34.7: O HN ARG+ 84 - HB2 ARG+ 84 2.98 +/- 0.44 58.844% * 88.5630% (0.17 10.0 4.36 35.35) = 98.285% kept QD PHE 34 - HB3 GLU- 18 7.43 +/- 1.96 14.473% * 2.6928% (0.11 1.0 0.92 0.02) = 0.735% kept QE PHE 34 - HB3 GLU- 18 6.82 +/- 1.70 7.188% * 5.2738% (0.16 1.0 1.25 0.02) = 0.715% kept HZ PHE 34 - HB3 GLU- 18 8.01 +/- 2.06 4.828% * 2.6158% (0.16 1.0 0.62 0.02) = 0.238% kept HZ2 TRP 51 - HB3 GLU- 18 13.66 +/- 4.48 7.021% * 0.0846% (0.16 1.0 0.02 0.02) = 0.011% HZ2 TRP 51 - HB2 ARG+ 84 16.49 +/- 5.78 1.986% * 0.1561% (0.30 1.0 0.02 0.02) = 0.006% HZ PHE 34 - HB2 ARG+ 84 17.45 +/- 3.74 0.986% * 0.1561% (0.30 1.0 0.02 0.02) = 0.003% QE PHE 34 - HB2 ARG+ 84 15.65 +/- 2.97 0.978% * 0.1561% (0.30 1.0 0.02 0.02) = 0.003% HN ARG+ 84 - HB3 GLU- 18 13.03 +/- 3.23 1.835% * 0.0480% (0.09 1.0 0.02 0.02) = 0.002% QD PHE 34 - HB2 ARG+ 84 16.57 +/- 2.65 0.594% * 0.1075% (0.20 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB3 GLU- 18 13.85 +/- 3.37 0.942% * 0.0514% (0.10 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB2 ARG+ 84 20.68 +/- 3.65 0.325% * 0.0949% (0.18 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2121 (4.79, 1.76, 31.40 ppm): 10 chemical-shift based assignments, quality = 0.151, support = 3.32, residual support = 8.23: HA ASN 89 - HB3 GLU- 18 7.40 +/- 3.16 20.691% * 30.1612% (0.08 5.04 16.25) = 44.606% kept HA LYS+ 113 - HB3 GLU- 18 12.55 +/- 4.35 10.324% * 39.3445% (0.30 1.71 1.11) = 29.032% kept HA LYS+ 113 - HB2 ARG+ 84 11.22 +/- 4.69 12.107% * 19.5517% (0.15 1.71 2.19) = 16.919% kept HA ASN 89 - HB2 ARG+ 84 9.71 +/- 1.68 12.701% * 9.6475% (0.04 3.23 3.34) = 8.758% kept HA PRO 116 - HB3 GLU- 18 12.60 +/- 4.25 10.522% * 0.3708% (0.24 0.02 0.02) = 0.279% kept HA ASP- 115 - HB3 GLU- 18 12.85 +/- 3.82 5.412% * 0.2943% (0.19 0.02 0.02) = 0.114% kept HA PRO 116 - HB2 ARG+ 84 10.52 +/- 1.82 7.828% * 0.1848% (0.12 0.02 0.02) = 0.103% kept HA ASP- 115 - HB2 ARG+ 84 12.16 +/- 2.71 7.291% * 0.1466% (0.10 0.02 0.02) = 0.076% HA GLU- 107 - HB2 ARG+ 84 13.44 +/- 5.18 10.424% * 0.0994% (0.06 0.02 0.02) = 0.074% HA GLU- 107 - HB3 GLU- 18 15.36 +/- 2.96 2.699% * 0.1995% (0.13 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 5 structures by 0.84 A, kept. Peak 2124 (4.29, 1.77, 31.45 ppm): 26 chemical-shift based assignments, quality = 0.131, support = 2.7, residual support = 30.5: O HA ARG+ 84 - HB2 ARG+ 84 2.60 +/- 0.30 38.641% * 38.5350% (0.11 10.0 2.40 35.35) = 79.505% kept HA ASN 89 - HB3 GLU- 18 7.40 +/- 3.16 10.638% * 23.0609% (0.25 1.0 5.04 16.25) = 13.098% kept HA SER 85 - HB2 ARG+ 84 5.27 +/- 0.52 6.085% * 6.7463% (0.13 1.0 2.85 11.86) = 2.192% kept HA LEU 90 - HB3 GLU- 18 9.07 +/- 3.40 6.183% * 6.0374% (0.28 1.0 1.17 0.02) = 1.993% kept HA THR 106 - HB2 ARG+ 84 11.31 +/- 5.11 5.581% * 3.4845% (0.20 1.0 0.95 0.47) = 1.038% kept HA ASN 89 - HB2 ARG+ 84 9.71 +/- 1.68 1.504% * 10.3168% (0.18 1.0 3.23 3.34) = 0.828% kept HA VAL 73 - HB3 GLU- 18 8.84 +/- 2.47 1.982% * 6.4084% (0.21 1.0 1.67 0.17) = 0.678% kept HA PRO 104 - HB3 GLU- 18 8.50 +/- 2.99 2.720% * 3.2179% (0.17 1.0 1.01 0.75) = 0.467% kept HA PRO 104 - HB2 ARG+ 84 10.11 +/- 2.81 2.143% * 1.2859% (0.12 1.0 0.58 0.02) = 0.147% kept HA GLU- 75 - HB3 GLU- 18 11.01 +/- 3.83 7.223% * 0.0262% (0.07 1.0 0.02 0.02) = 0.010% HA ALA 91 - HB3 GLU- 18 10.33 +/- 3.21 2.088% * 0.0722% (0.20 1.0 0.02 0.02) = 0.008% HA SER 85 - HB3 GLU- 18 10.31 +/- 3.10 1.575% * 0.0680% (0.19 1.0 0.02 0.02) = 0.006% HA GLU- 75 - HB2 ARG+ 84 10.90 +/- 2.70 5.714% * 0.0183% (0.05 1.0 0.02 0.02) = 0.006% HA LEU 90 - HB2 ARG+ 84 11.55 +/- 2.36 0.934% * 0.0718% (0.20 1.0 0.02 0.02) = 0.004% HA VAL 73 - HB2 ARG+ 84 11.96 +/- 2.80 1.073% * 0.0534% (0.15 1.0 0.02 0.02) = 0.003% HA THR 106 - HB3 GLU- 18 13.06 +/- 3.20 0.546% * 0.1049% (0.29 1.0 0.02 0.02) = 0.003% HA ILE 29 - HB3 GLU- 18 10.04 +/- 2.59 1.725% * 0.0324% (0.09 1.0 0.02 0.02) = 0.003% HD3 PRO 59 - HB3 GLU- 18 16.18 +/- 5.10 0.709% * 0.0680% (0.19 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HB3 GLU- 18 12.18 +/- 3.43 0.868% * 0.0553% (0.15 1.0 0.02 0.02) = 0.003% HA ALA 91 - HB2 ARG+ 84 12.74 +/- 1.84 0.545% * 0.0503% (0.14 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB3 GLU- 18 17.54 +/- 4.52 0.349% * 0.0680% (0.19 1.0 0.02 0.02) = 0.001% HA VAL 65 - HB3 GLU- 18 16.49 +/- 3.01 0.318% * 0.0595% (0.16 1.0 0.02 0.02) = 0.001% HA VAL 65 - HB2 ARG+ 84 22.30 +/- 5.59 0.230% * 0.0415% (0.11 1.0 0.02 0.02) = 0.001% HA ILE 29 - HB2 ARG+ 84 16.06 +/- 4.28 0.391% * 0.0226% (0.06 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB2 ARG+ 84 22.47 +/- 5.65 0.129% * 0.0474% (0.13 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 ARG+ 84 21.85 +/- 5.27 0.107% * 0.0474% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2125 (4.27, 2.01, 31.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2127 (3.16, 3.15, 31.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2128 (3.16, 1.77, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.247, support = 2.07, residual support = 35.3: O T HD3 ARG+ 84 - HB2 ARG+ 84 3.56 +/- 0.36 62.525% * 97.1920% (0.25 10.0 10.00 2.07 35.35) = 99.803% kept HB3 PHE 34 - HB3 GLU- 18 9.49 +/- 2.58 15.114% * 0.6008% (0.14 1.0 1.00 0.22 0.02) = 0.149% kept T HD3 ARG+ 84 - HB3 GLU- 18 12.79 +/- 3.07 2.494% * 0.3952% (0.10 1.0 10.00 0.02 0.02) = 0.016% T HD2 ARG+ 53 - HB3 GLU- 18 17.78 +/- 5.20 1.653% * 0.3722% (0.09 1.0 10.00 0.02 0.02) = 0.010% T HD2 ARG+ 53 - HB2 ARG+ 84 21.90 +/- 5.57 0.522% * 0.9153% (0.23 1.0 10.00 0.02 0.02) = 0.008% T HA1 GLY 58 - HB3 GLU- 18 15.65 +/- 5.30 2.299% * 0.1256% (0.03 1.0 10.00 0.02 0.02) = 0.005% HB3 HIS+ 98 - HB3 GLU- 18 11.10 +/- 3.34 8.771% * 0.0216% (0.05 1.0 1.00 0.02 0.02) = 0.003% HD3 PRO 35 - HB3 GLU- 18 11.48 +/- 3.01 2.813% * 0.0461% (0.12 1.0 1.00 0.02 0.02) = 0.002% HB3 HIS+ 98 - HB2 ARG+ 84 15.94 +/- 4.03 2.299% * 0.0531% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB3 PHE 34 - HB2 ARG+ 84 19.72 +/- 3.14 0.494% * 0.1338% (0.34 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 35 - HB2 ARG+ 84 21.48 +/- 3.29 0.385% * 0.1133% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 ARG+ 84 21.26 +/- 5.85 0.633% * 0.0309% (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 2129 (2.20, 1.77, 31.42 ppm): 30 chemical-shift based assignments, quality = 0.163, support = 3.41, residual support = 49.4: O HG3 GLU- 18 - HB3 GLU- 18 2.62 +/- 0.31 39.922% * 85.1705% (0.16 10.0 3.44 50.07) = 98.697% kept HB2 LYS+ 113 - HB2 ARG+ 84 11.78 +/- 4.85 5.847% * 5.0085% (0.17 1.0 1.12 2.19) = 0.850% kept HG2 GLN 102 - HB3 GLU- 18 8.98 +/- 3.85 7.682% * 0.7880% (0.07 1.0 0.46 2.85) = 0.176% kept HB2 LYS+ 113 - HB3 GLU- 18 13.86 +/- 4.37 0.823% * 6.8118% (0.33 1.0 0.79 1.11) = 0.163% kept HB3 GLU- 75 - HB3 GLU- 18 10.87 +/- 3.51 2.213% * 0.5647% (0.06 1.0 0.38 0.02) = 0.036% HG2 MET 126 - HB3 GLU- 18 21.52 +/- 8.59 4.846% * 0.1569% (0.30 1.0 0.02 0.02) = 0.022% HB3 PRO 104 - HB3 GLU- 18 8.18 +/- 3.02 9.809% * 0.0657% (0.13 1.0 0.02 0.75) = 0.019% HG3 MET 126 - HB3 GLU- 18 21.43 +/- 8.29 1.821% * 0.1337% (0.26 1.0 0.02 0.02) = 0.007% HG3 MET 118 - HB2 ARG+ 84 13.42 +/- 3.86 3.922% * 0.0308% (0.06 1.0 0.02 0.02) = 0.004% HB3 PRO 104 - HB2 ARG+ 84 10.31 +/- 2.72 3.122% * 0.0339% (0.06 1.0 0.02 0.02) = 0.003% HB2 GLU- 50 - HB3 GLU- 18 14.37 +/- 4.71 1.046% * 0.0991% (0.19 1.0 0.02 0.18) = 0.003% HG2 GLN 102 - HB2 ARG+ 84 10.03 +/- 3.82 5.242% * 0.0179% (0.03 1.0 0.02 0.02) = 0.003% HG3 GLU- 54 - HB3 GLU- 18 18.63 +/- 5.70 0.508% * 0.1734% (0.33 1.0 0.02 0.02) = 0.003% HB2 ASP- 82 - HB2 ARG+ 84 7.10 +/- 1.28 4.354% * 0.0201% (0.04 1.0 0.02 5.42) = 0.003% HG3 GLU- 107 - HB2 ARG+ 84 14.00 +/- 5.28 1.534% * 0.0475% (0.09 1.0 0.02 0.02) = 0.002% HG3 GLU- 109 - HB2 ARG+ 84 13.91 +/- 6.34 1.148% * 0.0621% (0.12 1.0 0.02 0.02) = 0.002% HG2 MET 126 - HB2 ARG+ 84 20.38 +/- 7.58 0.674% * 0.0810% (0.15 1.0 0.02 0.02) = 0.002% HG3 MET 126 - HB2 ARG+ 84 20.28 +/- 7.77 0.604% * 0.0690% (0.13 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 GLU- 18 15.65 +/- 5.30 0.594% * 0.0580% (0.11 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HB3 GLU- 18 14.81 +/- 5.18 0.567% * 0.0597% (0.11 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HB2 ARG+ 84 12.94 +/- 3.71 0.678% * 0.0440% (0.08 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HB2 ARG+ 84 11.60 +/- 2.89 1.574% * 0.0155% (0.03 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 GLU- 18 17.14 +/- 2.97 0.194% * 0.1202% (0.23 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HB3 GLU- 18 16.01 +/- 3.38 0.251% * 0.0921% (0.18 1.0 0.02 0.02) = 0.001% HB2 ASP- 82 - HB3 GLU- 18 14.48 +/- 3.79 0.363% * 0.0390% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 ARG+ 84 22.43 +/- 6.33 0.099% * 0.0896% (0.17 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 ARG+ 84 20.56 +/- 5.76 0.169% * 0.0512% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 19.12 +/- 4.66 0.197% * 0.0436% (0.08 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ARG+ 84 21.26 +/- 5.85 0.114% * 0.0300% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ARG+ 84 23.77 +/- 5.59 0.082% * 0.0225% (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 2130 (2.05, 1.77, 31.43 ppm): 26 chemical-shift based assignments, quality = 0.113, support = 0.622, residual support = 0.262: T HG3 PRO 86 - HB2 ARG+ 84 8.50 +/- 1.23 6.636% * 35.8339% (0.17 10.00 0.62 0.40) = 39.095% kept T HB3 PRO 31 - HB3 GLU- 18 8.45 +/- 2.20 9.507% * 13.3976% (0.09 10.00 0.44 0.20) = 20.942% kept T HB2 PRO 112 - HB2 ARG+ 84 11.39 +/- 4.74 5.395% * 12.0541% (0.04 10.00 1.01 0.27) = 10.693% kept T HB3 PRO 112 - HB2 ARG+ 84 11.27 +/- 5.16 6.840% * 9.3695% (0.03 10.00 1.01 0.27) = 10.537% kept T HB2 PRO 112 - HB3 GLU- 18 13.63 +/- 4.93 4.039% * 10.3646% (0.06 10.00 0.48 0.02) = 6.883% kept T HB3 PRO 112 - HB3 GLU- 18 13.43 +/- 4.79 4.338% * 8.0810% (0.05 10.00 0.48 0.02) = 5.764% kept HB3 GLU- 75 - HB3 GLU- 18 10.87 +/- 3.51 7.461% * 2.8743% (0.23 1.00 0.38 0.02) = 3.526% kept T HB3 LYS+ 110 - HB2 ARG+ 84 11.67 +/- 6.27 7.062% * 0.9644% (0.14 10.00 0.02 0.02) = 1.120% kept T HB3 LYS+ 110 - HB3 GLU- 18 15.23 +/- 4.06 1.349% * 1.7571% (0.26 10.00 0.02 0.02) = 0.390% kept T HB VAL 62 - HB3 GLU- 18 17.78 +/- 3.21 0.749% * 2.1177% (0.32 10.00 0.02 0.02) = 0.261% kept HG3 PRO 86 - HB3 GLU- 18 9.88 +/- 2.98 4.941% * 0.2118% (0.32 1.00 0.02 0.02) = 0.172% kept HB2 GLU- 45 - HB3 GLU- 18 14.60 +/- 3.73 2.866% * 0.2151% (0.32 1.00 0.02 0.02) = 0.101% kept T HB3 PRO 31 - HB2 ARG+ 84 16.41 +/- 4.32 1.668% * 0.3349% (0.05 10.00 0.02 0.02) = 0.092% HB3 GLU- 75 - HB2 ARG+ 84 11.60 +/- 2.89 6.022% * 0.0838% (0.12 1.00 0.02 0.02) = 0.083% HB3 GLU- 107 - HB2 ARG+ 84 13.61 +/- 5.68 6.241% * 0.0779% (0.12 1.00 0.02 0.02) = 0.080% T HB VAL 62 - HB2 ARG+ 84 23.87 +/- 5.05 0.301% * 1.1623% (0.17 10.00 0.02 0.02) = 0.057% HB3 GLU- 45 - HB3 GLU- 18 14.30 +/- 3.82 2.485% * 0.1068% (0.16 1.00 0.02 0.02) = 0.044% HG2 PRO 116 - HB3 GLU- 18 11.32 +/- 3.65 7.251% * 0.0297% (0.04 1.00 0.02 0.02) = 0.035% T HG3 ARG+ 53 - HB2 ARG+ 84 22.32 +/- 6.21 0.373% * 0.4520% (0.07 10.00 0.02 0.02) = 0.028% HG2 PRO 116 - HB2 ARG+ 84 9.18 +/- 2.74 9.161% * 0.0163% (0.02 1.00 0.02 0.02) = 0.025% HB3 GLU- 107 - HB3 GLU- 18 15.59 +/- 3.46 0.943% * 0.1420% (0.21 1.00 0.02 0.02) = 0.022% HG3 ARG+ 53 - HB3 GLU- 18 18.39 +/- 5.59 1.267% * 0.0824% (0.12 1.00 0.02 0.02) = 0.017% HB2 LYS+ 44 - HB3 GLU- 18 13.87 +/- 2.60 1.584% * 0.0610% (0.09 1.00 0.02 0.02) = 0.016% HB2 GLU- 45 - HB2 ARG+ 84 21.49 +/- 5.49 0.575% * 0.1181% (0.18 1.00 0.02 0.02) = 0.011% HB3 GLU- 45 - HB2 ARG+ 84 21.27 +/- 5.29 0.452% * 0.0586% (0.09 1.00 0.02 0.02) = 0.004% HB2 LYS+ 44 - HB2 ARG+ 84 21.16 +/- 3.89 0.495% * 0.0335% (0.05 1.00 0.02 0.02) = 0.003% Distance limit 4.97 A violated in 2 structures by 0.47 A, kept. Not enough quality. Peak unassigned. Peak 2132 (1.78, 2.01, 31.43 ppm): 13 chemical-shift based assignments, quality = 0.249, support = 2.6, residual support = 49.9: O HB3 GLU- 18 - HB2 GLU- 18 1.75 +/- 0.00 80.392% * 96.2254% (0.25 10.0 2.60 50.07) = 99.530% kept HB VAL 94 - HB2 GLU- 18 7.69 +/- 2.79 12.886% * 2.7858% (0.06 1.0 2.53 4.62) = 0.462% kept HB2 LYS+ 117 - HB2 GLU- 18 13.18 +/- 5.06 2.034% * 0.1008% (0.26 1.0 0.02 0.02) = 0.003% HG2 PRO 31 - HB2 GLU- 18 8.79 +/- 1.84 1.027% * 0.1256% (0.33 1.0 0.02 0.20) = 0.002% HB3 LYS+ 117 - HB2 GLU- 18 13.88 +/- 4.86 1.076% * 0.0914% (0.24 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HB2 GLU- 18 12.27 +/- 3.57 0.563% * 0.1259% (0.33 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HB2 GLU- 18 13.55 +/- 4.42 0.605% * 0.1008% (0.26 1.0 0.02 1.11) = 0.001% HB3 LYS+ 44 - HB2 GLU- 18 13.64 +/- 3.51 0.577% * 0.0764% (0.20 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HB2 GLU- 18 17.57 +/- 4.15 0.171% * 0.0962% (0.25 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 GLU- 18 18.41 +/- 4.83 0.170% * 0.0962% (0.25 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 GLU- 18 13.37 +/- 3.22 0.289% * 0.0314% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 GLU- 18 19.60 +/- 2.92 0.075% * 0.1191% (0.31 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 GLU- 18 16.41 +/- 2.57 0.135% * 0.0249% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2133 (1.12, 4.36, 72.96 ppm): 7 chemical-shift based assignments, quality = 0.222, support = 4.11, residual support = 27.8: O QG2 THR 61 - HB THR 61 2.16 +/- 0.02 91.312% * 99.3209% (0.22 10.0 4.11 27.84) = 99.990% kept HG3 LYS+ 32 - HB THR 61 13.69 +/- 4.39 6.934% * 0.1055% (0.24 1.0 0.02 0.02) = 0.008% QB ALA 33 - HB THR 61 14.54 +/- 3.46 0.762% * 0.1055% (0.24 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HB THR 61 15.57 +/- 3.16 0.387% * 0.1535% (0.34 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB THR 61 16.11 +/- 2.92 0.310% * 0.1534% (0.34 1.0 0.02 0.02) = 0.001% HD3 LYS+ 111 - HB THR 61 23.84 +/- 5.68 0.124% * 0.1229% (0.27 1.0 0.02 0.02) = 0.000% QG2 THR 79 - HB THR 61 22.09 +/- 4.31 0.171% * 0.0383% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2134 (0.96, 4.36, 72.99 ppm): 8 chemical-shift based assignments, quality = 0.219, support = 3.51, residual support = 26.0: QG2 VAL 62 - HB THR 61 4.25 +/- 0.43 45.612% * 63.7386% (0.21 4.08 31.02) = 79.113% kept HG3 LYS+ 63 - HB THR 61 6.35 +/- 1.39 23.278% * 30.4917% (0.28 1.44 7.30) = 19.315% kept QG2 ILE 29 - HB THR 61 8.01 +/- 2.58 14.029% * 2.9790% (0.23 0.17 0.02) = 1.137% kept HG12 ILE 29 - HB THR 61 10.44 +/- 3.09 7.778% * 1.7693% (0.19 0.12 0.02) = 0.374% kept HG12 ILE 68 - HB THR 61 13.23 +/- 2.14 3.060% * 0.3574% (0.23 0.02 0.02) = 0.030% QD1 LEU 17 - HB THR 61 13.69 +/- 3.49 4.233% * 0.1230% (0.08 0.02 0.02) = 0.014% HG LEU 74 - HB THR 61 16.11 +/- 2.92 1.210% * 0.4033% (0.26 0.02 0.02) = 0.013% QG1 VAL 105 - HB THR 61 18.58 +/- 3.65 0.800% * 0.1377% (0.09 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2135 (0.83, 1.77, 31.44 ppm): 24 chemical-shift based assignments, quality = 0.226, support = 2.39, residual support = 25.9: QD2 LEU 17 - HB3 GLU- 18 5.20 +/- 1.09 13.156% * 30.5754% (0.25 3.37 46.90) = 51.260% kept QG1 VAL 94 - HB3 GLU- 18 6.53 +/- 2.41 9.495% * 9.1789% (0.30 0.82 4.62) = 11.106% kept HG LEU 74 - HB3 GLU- 18 8.12 +/- 2.64 5.850% * 12.8455% (0.12 2.95 9.11) = 9.576% kept QD2 LEU 17 - HB2 ARG+ 84 9.84 +/- 3.98 8.922% * 7.0395% (0.13 1.43 3.26) = 8.004% kept QD2 LEU 90 - HB3 GLU- 18 8.05 +/- 2.86 5.173% * 8.7697% (0.21 1.14 0.02) = 5.782% kept HG2 LYS+ 113 - HB3 GLU- 18 13.55 +/- 4.95 4.715% * 8.1876% (0.31 0.70 1.11) = 4.920% kept HG2 LYS+ 113 - HB2 ARG+ 84 11.88 +/- 4.37 3.786% * 6.1203% (0.17 0.97 2.19) = 2.953% kept HG3 LYS+ 113 - HB2 ARG+ 84 12.06 +/- 4.37 3.686% * 5.5856% (0.15 1.00 2.19) = 2.623% kept HG3 LYS+ 113 - HB3 GLU- 18 13.86 +/- 4.98 2.315% * 7.4136% (0.28 0.72 1.11) = 2.187% kept QD1 ILE 29 - HB3 GLU- 18 9.58 +/- 2.99 4.161% * 1.1542% (0.30 0.10 0.02) = 0.612% kept HB ILE 101 - HB3 GLU- 18 9.96 +/- 3.42 5.620% * 0.4256% (0.08 0.14 1.53) = 0.305% kept HG LEU 74 - HB2 ARG+ 84 11.55 +/- 2.40 1.423% * 1.6408% (0.06 0.69 2.43) = 0.298% kept QB ALA 93 - HB3 GLU- 18 9.90 +/- 2.24 2.849% * 0.2072% (0.07 0.08 0.02) = 0.075% QD2 LEU 67 - HB3 GLU- 18 9.80 +/- 2.72 5.235% * 0.0890% (0.12 0.02 0.02) = 0.059% HG2 LYS+ 117 - HB3 GLU- 18 14.61 +/- 5.06 2.895% * 0.1248% (0.17 0.02 0.02) = 0.046% HG3 LYS+ 117 - HB3 GLU- 18 14.51 +/- 5.30 3.794% * 0.0890% (0.12 0.02 0.02) = 0.043% QG1 VAL 94 - HB2 ARG+ 84 10.03 +/- 2.18 2.295% * 0.1220% (0.16 0.02 0.02) = 0.036% QD2 LEU 90 - HB2 ARG+ 84 9.73 +/- 2.62 2.735% * 0.0835% (0.11 0.02 0.02) = 0.029% QD1 ILE 29 - HB2 ARG+ 84 13.81 +/- 4.04 1.772% * 0.1220% (0.16 0.02 0.02) = 0.028% HG2 LYS+ 117 - HB2 ARG+ 84 12.41 +/- 3.56 2.561% * 0.0679% (0.09 0.02 0.02) = 0.022% HG3 LYS+ 117 - HB2 ARG+ 84 12.54 +/- 3.44 1.835% * 0.0484% (0.07 0.02 0.02) = 0.011% HB ILE 101 - HB2 ARG+ 84 10.23 +/- 2.28 2.442% * 0.0322% (0.04 0.02 0.02) = 0.010% QD2 LEU 67 - HB2 ARG+ 84 15.61 +/- 3.40 1.269% * 0.0484% (0.07 0.02 0.02) = 0.008% QB ALA 93 - HB2 ARG+ 84 12.77 +/- 2.74 2.017% * 0.0287% (0.04 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2136 (0.71, 2.02, 31.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2137 (8.72, 2.49, 31.14 ppm): 3 chemical-shift based assignments, quality = 0.359, support = 4.26, residual support = 25.7: O HN VAL 40 - HB VAL 40 3.22 +/- 0.41 91.083% * 99.7510% (0.36 10.0 4.26 25.72) = 99.988% kept HN ILE 101 - HB VAL 40 15.44 +/- 4.08 7.536% * 0.1210% (0.44 1.0 0.02 0.02) = 0.010% HN GLU- 56 - HB VAL 40 18.12 +/- 3.98 1.381% * 0.1279% (0.46 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2138 (8.19, 1.72, 31.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2140 (7.33, 2.15, 31.04 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 5.05, residual support = 48.9: O HN VAL 47 - HB VAL 47 2.98 +/- 0.55 77.381% * 99.0331% (0.25 10.0 5.05 48.96) = 99.921% kept HZ PHE 34 - HB VAL 47 11.08 +/- 4.17 8.237% * 0.5413% (0.28 1.0 0.10 0.02) = 0.058% QE PHE 34 - HB VAL 47 10.26 +/- 3.63 7.951% * 0.1122% (0.28 1.0 0.02 0.02) = 0.012% QD PHE 34 - HB VAL 47 11.45 +/- 3.50 3.800% * 0.1063% (0.26 1.0 0.02 0.02) = 0.005% HZ2 TRP 51 - HB VAL 47 11.19 +/- 2.41 2.356% * 0.1122% (0.28 1.0 0.02 4.69) = 0.003% HN ARG+ 84 - HB VAL 47 21.02 +/- 2.89 0.275% * 0.0949% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2141 (4.71, 1.72, 31.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2142 (4.69, 1.89, 31.14 ppm): 10 chemical-shift based assignments, quality = 0.0431, support = 4.5, residual support = 13.2: HA ASN 89 - HB3 GLN 102 7.04 +/- 2.29 24.691% * 71.1152% (0.03 5.34 15.69) = 83.722% kept HA THR 61 - HB3 GLU- 56 10.00 +/- 3.65 17.161% * 7.6351% (0.16 0.11 0.02) = 6.247% kept HA ASN 119 - HB3 GLN 102 13.40 +/- 3.94 10.105% * 12.6367% (0.08 0.37 0.38) = 6.088% kept HA TYR 83 - HB3 GLN 102 9.95 +/- 3.82 17.715% * 3.0969% (0.04 0.17 0.02) = 2.616% kept HA ASN 89 - HB3 GLU- 56 19.41 +/- 6.23 8.242% * 2.1696% (0.06 0.08 0.02) = 0.853% kept HA ASN 119 - HB3 GLU- 56 21.56 +/- 7.12 1.956% * 1.3014% (0.15 0.02 0.02) = 0.121% kept HA THR 61 - HB3 GLN 102 16.96 +/- 2.92 3.438% * 0.7261% (0.08 0.02 0.02) = 0.119% kept HA2 GLY 30 - HB3 GLN 102 11.10 +/- 2.74 11.377% * 0.2092% (0.02 0.02 0.02) = 0.113% kept HA2 GLY 30 - HB3 GLU- 56 15.47 +/- 5.00 4.049% * 0.4035% (0.05 0.02 0.02) = 0.078% HA TYR 83 - HB3 GLU- 56 24.04 +/- 7.22 1.266% * 0.7063% (0.08 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 4 structures by 0.64 A, kept. Peak 2143 (4.26, 2.48, 31.16 ppm): 17 chemical-shift based assignments, quality = 0.489, support = 0.214, residual support = 0.02: HA PRO 59 - HB VAL 40 16.71 +/- 4.98 7.768% * 51.0251% (0.45 0.34 0.02) = 60.207% kept HA VAL 65 - HB VAL 40 14.55 +/- 4.56 10.645% * 3.7623% (0.57 0.02 0.02) = 6.084% kept HA GLU- 75 - HB VAL 40 17.22 +/- 4.88 7.875% * 4.8794% (0.74 0.02 0.02) = 5.837% kept HA VAL 73 - HB VAL 40 14.79 +/- 4.57 10.435% * 2.7931% (0.42 0.02 0.02) = 4.427% kept HD3 PRO 59 - HB VAL 40 16.49 +/- 5.04 7.584% * 3.3816% (0.51 0.02 0.02) = 3.896% kept HA ASN 89 - HB VAL 40 16.98 +/- 2.93 4.983% * 4.4213% (0.67 0.02 0.02) = 3.347% kept HA2 GLY 114 - HB VAL 40 20.25 +/- 4.79 4.327% * 4.4151% (0.67 0.02 0.02) = 2.902% kept HA ALA 91 - HB VAL 40 18.87 +/- 3.06 4.654% * 3.1847% (0.48 0.02 0.02) = 2.251% kept HA PRO 52 - HB VAL 40 17.74 +/- 3.48 3.620% * 3.3816% (0.51 0.02 0.02) = 1.860% kept HA GLU- 56 - HB VAL 40 19.58 +/- 4.42 2.434% * 4.7510% (0.72 0.02 0.02) = 1.756% kept HA SER 85 - HB VAL 40 19.91 +/- 3.28 3.375% * 3.3816% (0.51 0.02 0.02) = 1.733% kept HA ARG+ 84 - HB VAL 40 21.38 +/- 4.20 2.830% * 3.9420% (0.60 0.02 0.02) = 1.694% kept HA SER 49 - HB VAL 40 14.21 +/- 3.15 10.608% * 0.7596% (0.11 0.02 0.02) = 1.224% kept HA GLU- 18 - HB VAL 40 13.71 +/- 3.79 11.862% * 0.6663% (0.10 0.02 0.02) = 1.201% kept HA LYS+ 108 - HB VAL 40 25.08 +/- 4.47 1.454% * 3.1847% (0.48 0.02 0.02) = 0.704% kept HA THR 106 - HB VAL 40 21.69 +/- 4.87 3.074% * 1.0960% (0.17 0.02 0.02) = 0.512% kept HA GLU- 54 - HB VAL 40 20.16 +/- 3.60 2.472% * 0.9743% (0.15 0.02 0.02) = 0.366% kept Distance limit 5.50 A violated in 13 structures by 2.72 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 2144 (2.21, 1.74, 31.32 ppm): 13 chemical-shift based assignments, quality = 0.12, support = 3.44, residual support = 50.0: O HG3 GLU- 18 - HB3 GLU- 18 2.62 +/- 0.31 77.058% * 96.5435% (0.12 10.0 3.44 50.07) = 99.922% kept HB2 LYS+ 113 - HB3 GLU- 18 13.86 +/- 4.37 1.666% * 2.6574% (0.08 1.0 0.79 1.11) = 0.059% HG2 MET 126 - HB3 GLU- 18 21.52 +/- 8.59 8.687% * 0.0469% (0.06 1.0 0.02 0.02) = 0.005% HG3 MET 126 - HB3 GLU- 18 21.43 +/- 8.29 3.277% * 0.1044% (0.13 1.0 0.02 0.02) = 0.005% HB2 GLU- 50 - HB3 GLU- 18 14.37 +/- 4.71 1.949% * 0.1009% (0.13 1.0 0.02 0.18) = 0.003% HG3 GLU- 75 - HB3 GLU- 18 12.11 +/- 3.61 2.447% * 0.0469% (0.06 1.0 0.02 0.02) = 0.002% HG3 MET 118 - HB3 GLU- 18 14.81 +/- 5.18 1.263% * 0.0837% (0.10 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HB3 GLU- 18 18.63 +/- 5.70 0.927% * 0.0837% (0.10 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HB3 GLU- 18 16.01 +/- 3.38 0.481% * 0.0989% (0.12 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 GLU- 18 15.65 +/- 5.30 1.092% * 0.0368% (0.05 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 GLU- 18 17.14 +/- 2.97 0.377% * 0.1044% (0.13 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 GLU- 18 19.12 +/- 4.66 0.367% * 0.0718% (0.09 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 18 18.95 +/- 5.30 0.410% * 0.0207% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2145 (1.77, 1.76, 31.32 ppm): 1 diagonal assignment: HB3 GLU- 18 - HB3 GLU- 18 (0.54) kept Peak 2146 (1.75, 1.88, 31.12 ppm): 5 chemical-shift based assignments, quality = 0.0314, support = 0.28, residual support = 1.9: HB3 GLU- 18 - HB3 GLN 102 8.52 +/- 4.12 31.326% * 56.9756% (0.02 0.39 2.85) = 66.438% kept HB2 ARG+ 84 - HB3 GLN 102 10.14 +/- 3.10 22.492% * 29.0296% (0.05 0.08 0.02) = 24.305% kept HB VAL 94 - HB3 GLN 102 9.56 +/- 2.65 22.199% * 7.5507% (0.06 0.02 0.02) = 6.239% kept HB3 GLU- 50 - HB3 GLN 102 14.19 +/- 5.46 18.632% * 3.5077% (0.03 0.02 0.02) = 2.433% kept HB3 ARG+ 53 - HB3 GLN 102 17.20 +/- 5.15 5.350% * 2.9364% (0.02 0.02 0.02) = 0.585% kept Distance limit 4.44 A violated in 11 structures by 1.90 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 2147 (1.69, 1.48, 31.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2148 (1.52, 1.74, 31.23 ppm): 8 chemical-shift based assignments, quality = 0.0867, support = 2.01, residual support = 5.72: HG LEU 74 - HB3 GLU- 18 8.12 +/- 2.64 22.284% * 60.4518% (0.05 2.95 9.11) = 62.702% kept HB2 LYS+ 72 - HB3 GLU- 18 8.04 +/- 3.42 23.155% * 31.2679% (0.15 0.47 0.02) = 33.699% kept HG3 LYS+ 72 - HB3 GLU- 18 9.15 +/- 3.44 15.447% * 1.6226% (0.18 0.02 0.02) = 1.167% kept HG LEU 43 - HB3 GLU- 18 11.41 +/- 2.29 9.305% * 2.2345% (0.25 0.02 0.02) = 0.968% kept QG2 VAL 80 - HB3 GLU- 18 13.61 +/- 3.38 6.871% * 1.8915% (0.21 0.02 0.02) = 0.605% kept HB3 LEU 23 - HB3 GLU- 18 13.83 +/- 2.93 10.199% * 1.0590% (0.12 0.02 0.02) = 0.503% kept HD3 LYS+ 108 - HB3 GLU- 18 18.59 +/- 4.13 3.725% * 1.0590% (0.12 0.02 0.02) = 0.184% kept QG2 THR 24 - HB3 GLU- 18 14.42 +/- 3.37 9.013% * 0.4137% (0.05 0.02 0.02) = 0.174% kept Distance limit 5.50 A violated in 4 structures by 0.73 A, kept. Peak 2149 (1.15, 1.72, 31.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2150 (0.90, 2.48, 31.14 ppm): 14 chemical-shift based assignments, quality = 0.275, support = 2.33, residual support = 25.7: O QG1 VAL 40 - HB VAL 40 2.11 +/- 0.01 83.545% * 97.7189% (0.28 10.0 2.33 25.72) = 99.961% kept QD1 LEU 67 - HB VAL 40 8.88 +/- 3.56 4.978% * 0.2581% (0.73 1.0 0.02 0.02) = 0.016% QG1 VAL 47 - HB VAL 40 9.71 +/- 1.90 1.817% * 0.2604% (0.73 1.0 0.02 0.02) = 0.006% HG13 ILE 68 - HB VAL 40 10.13 +/- 3.20 1.334% * 0.2513% (0.71 1.0 0.02 0.02) = 0.004% QG2 VAL 73 - HB VAL 40 13.49 +/- 4.33 2.370% * 0.1167% (0.33 1.0 0.02 0.02) = 0.003% QG2 VAL 47 - HB VAL 40 10.24 +/- 2.33 2.242% * 0.1167% (0.33 1.0 0.02 0.02) = 0.003% HG LEU 74 - HB VAL 40 13.93 +/- 3.73 1.086% * 0.1463% (0.41 1.0 0.02 0.02) = 0.002% QG2 VAL 99 - HB VAL 40 13.59 +/- 4.27 1.141% * 0.1070% (0.30 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB VAL 40 16.63 +/- 3.73 0.360% * 0.2552% (0.72 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HB VAL 40 19.81 +/- 4.69 0.410% * 0.1990% (0.56 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB VAL 40 16.36 +/- 2.70 0.285% * 0.2598% (0.73 1.0 0.02 0.02) = 0.001% QG1 VAL 122 - HB VAL 40 20.84 +/- 5.07 0.154% * 0.1579% (0.44 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 40 24.04 +/- 6.05 0.137% * 0.1070% (0.30 1.0 0.02 0.02) = 0.000% QG2 VAL 122 - HB VAL 40 20.73 +/- 4.67 0.141% * 0.0456% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2151 (0.73, 2.48, 31.15 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 2.96, residual support = 25.7: O QG2 VAL 40 - HB VAL 40 2.12 +/- 0.02 85.417% * 99.6359% (0.56 10.0 2.96 25.72) = 99.989% kept HG3 LYS+ 66 - HB VAL 40 13.75 +/- 3.44 3.326% * 0.1177% (0.66 1.0 0.02 0.02) = 0.005% QD1 ILE 68 - HB VAL 40 8.99 +/- 2.42 1.839% * 0.1201% (0.68 1.0 0.02 0.02) = 0.003% HG3 LYS+ 44 - HB VAL 40 7.48 +/- 1.89 5.391% * 0.0310% (0.18 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - HB VAL 40 14.05 +/- 3.71 2.003% * 0.0310% (0.18 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HB VAL 40 10.83 +/- 1.64 0.882% * 0.0424% (0.24 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 40 13.93 +/- 3.73 1.142% * 0.0218% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2153 (8.92, 1.90, 30.88 ppm): 8 chemical-shift based assignments, quality = 0.418, support = 4.64, residual support = 30.6: O HN GLN 102 - HB3 GLN 102 3.26 +/- 0.42 63.932% * 98.2750% (0.42 10.0 4.65 30.72) = 99.611% kept HN ARG+ 22 - HB3 GLN 102 9.16 +/- 3.73 19.227% * 1.1929% (0.30 1.0 0.34 0.02) = 0.364% kept HN PHE 21 - HB3 GLN 102 8.98 +/- 2.57 9.567% * 0.1058% (0.45 1.0 0.02 0.02) = 0.016% HN THR 96 - HB3 GLN 102 13.06 +/- 2.66 2.575% * 0.0837% (0.36 1.0 0.02 0.02) = 0.003% HN ARG+ 22 - HB3 GLU- 56 14.85 +/- 3.85 2.582% * 0.0671% (0.29 1.0 0.02 0.02) = 0.003% HN PHE 21 - HB3 GLU- 56 15.53 +/- 3.07 1.061% * 0.1012% (0.43 1.0 0.02 0.02) = 0.002% HN GLN 102 - HB3 GLU- 56 19.42 +/- 4.85 0.805% * 0.0941% (0.40 1.0 0.02 0.02) = 0.001% HN THR 96 - HB3 GLU- 56 23.58 +/- 4.20 0.252% * 0.0802% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2154 (8.78, 2.11, 30.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2155 (8.77, 1.98, 30.81 ppm): 8 chemical-shift based assignments, quality = 0.0756, support = 1.02, residual support = 0.671: HN THR 95 - HB2 GLU- 18 8.22 +/- 3.59 29.686% * 49.8836% (0.05 1.35 0.98) = 67.997% kept HN PHE 34 - HB2 GLU- 18 9.06 +/- 2.92 22.857% * 16.8354% (0.05 0.44 0.02) = 17.669% kept HN SER 69 - HB2 GLU- 18 9.42 +/- 3.56 23.204% * 7.2635% (0.04 0.26 0.02) = 7.739% kept HN THR 95 - HB3 GLU- 109 16.97 +/- 5.02 15.346% * 7.0445% (0.47 0.02 0.02) = 4.964% kept HN PHE 34 - HB3 GLU- 109 22.29 +/- 3.76 1.871% * 7.3483% (0.49 0.02 0.02) = 0.631% kept HN SER 69 - HB3 GLU- 109 19.62 +/- 4.37 2.504% * 5.3359% (0.36 0.02 0.02) = 0.613% kept HN VAL 62 - HB3 GLU- 109 24.76 +/- 5.55 1.119% * 5.6911% (0.38 0.02 0.02) = 0.293% kept HN VAL 62 - HB2 GLU- 18 16.83 +/- 3.00 3.412% * 0.5977% (0.04 0.02 0.02) = 0.094% Distance limit 5.50 A violated in 6 structures by 0.86 A, kept. Not enough quality. Peak unassigned. Peak 2157 (4.47, 1.90, 30.85 ppm): 24 chemical-shift based assignments, quality = 0.629, support = 3.3, residual support = 18.1: HA ASN 89 - HB3 GLN 102 7.04 +/- 2.29 12.836% * 47.7532% (0.54 5.34 15.69) = 45.544% kept HA ALA 103 - HB3 GLN 102 5.00 +/- 0.76 17.428% * 22.2354% (0.78 1.72 17.31) = 28.794% kept HA ILE 101 - HB3 GLN 102 5.20 +/- 0.63 17.379% * 16.6143% (0.62 1.63 27.81) = 21.454% kept HA ILE 100 - HB3 GLN 102 7.45 +/- 0.98 5.994% * 6.3490% (0.65 0.59 0.02) = 2.828% kept HA VAL 73 - HB3 GLN 102 9.91 +/- 1.84 2.652% * 3.2165% (0.49 0.40 0.02) = 0.634% kept HA ASN 89 - HB3 GLU- 56 19.41 +/- 6.23 3.402% * 0.6553% (0.47 0.08 0.02) = 0.166% kept HA LYS+ 32 - HB3 GLN 102 13.36 +/- 4.28 8.435% * 0.2514% (0.76 0.02 0.02) = 0.158% kept HA GLU- 50 - HB3 GLU- 56 10.68 +/- 2.66 2.557% * 0.5048% (0.39 0.08 0.02) = 0.096% HA PRO 86 - HB3 GLN 102 9.15 +/- 2.85 4.688% * 0.2341% (0.71 0.02 0.02) = 0.082% HA ASN 76 - HB3 GLN 102 11.11 +/- 2.55 3.547% * 0.1700% (0.52 0.02 0.02) = 0.045% HA VAL 99 - HB3 GLN 102 9.70 +/- 1.79 4.297% * 0.1052% (0.32 0.02 1.43) = 0.034% HA GLU- 50 - HB3 GLN 102 14.12 +/- 5.03 2.768% * 0.1475% (0.45 0.02 0.02) = 0.030% HA CYS 123 - HB3 GLN 102 16.53 +/- 5.68 3.361% * 0.1152% (0.35 0.02 0.02) = 0.029% HA CYS 123 - HB3 GLU- 56 24.62 +/- 9.05 2.817% * 0.1000% (0.30 0.02 0.02) = 0.021% HA LYS+ 32 - HB3 GLU- 56 18.44 +/- 4.95 1.141% * 0.2181% (0.66 0.02 0.02) = 0.018% HA SER 77 - HB3 GLN 102 13.26 +/- 3.24 2.800% * 0.0865% (0.26 0.02 0.02) = 0.018% HA ALA 103 - HB3 GLU- 56 19.41 +/- 6.05 1.007% * 0.2245% (0.68 0.02 0.02) = 0.017% HA PRO 86 - HB3 GLU- 56 19.84 +/- 5.45 0.663% * 0.2031% (0.62 0.02 0.02) = 0.010% HA ILE 101 - HB3 GLU- 56 19.83 +/- 4.67 0.579% * 0.1766% (0.54 0.02 0.02) = 0.008% HA ILE 100 - HB3 GLU- 56 19.66 +/- 4.37 0.465% * 0.1859% (0.56 0.02 0.02) = 0.006% HA VAL 73 - HB3 GLU- 56 21.46 +/- 4.50 0.359% * 0.1394% (0.42 0.02 0.02) = 0.004% HA ASN 76 - HB3 GLU- 56 24.69 +/- 5.56 0.253% * 0.1475% (0.45 0.02 0.02) = 0.003% HA VAL 99 - HB3 GLU- 56 21.12 +/- 4.13 0.337% * 0.0913% (0.28 0.02 0.02) = 0.002% HA SER 77 - HB3 GLU- 56 26.36 +/- 5.95 0.235% * 0.0751% (0.23 0.02 0.02) = 0.001% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 2159 (2.33, 2.11, 30.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2161 (2.12, 2.12, 30.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2162 (2.01, 2.11, 30.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2165 (1.67, 1.38, 30.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2166 (1.47, 1.67, 30.94 ppm): 4 chemical-shift based assignments, quality = 0.161, support = 0.98, residual support = 0.133: T HG LEU 74 - HB3 ARG+ 22 10.38 +/- 2.55 36.165% * 97.6169% (0.16 10.00 0.99 0.13) = 98.648% kept HB3 LEU 67 - HB3 ARG+ 22 10.69 +/- 2.60 33.000% * 0.7172% (0.58 1.00 0.02 0.02) = 0.661% kept T HG LEU 90 - HB3 ARG+ 22 17.16 +/- 4.36 14.275% * 1.2589% (0.10 10.00 0.02 0.02) = 0.502% kept QB ALA 70 - HB3 ARG+ 22 14.15 +/- 2.98 16.561% * 0.4070% (0.33 1.00 0.02 0.02) = 0.188% kept Distance limit 5.50 A violated in 18 structures by 2.99 A, eliminated. Peak unassigned. Peak 2167 (1.24, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2168 (1.24, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2169 (0.90, 2.15, 31.04 ppm): 13 chemical-shift based assignments, quality = 0.26, support = 4.15, residual support = 49.0: O QG1 VAL 47 - HB VAL 47 2.13 +/- 0.01 43.476% * 71.9724% (0.31 10.0 4.15 48.96) = 72.060% kept O QG2 VAL 47 - HB VAL 47 2.11 +/- 0.02 44.486% * 27.2532% (0.12 10.0 4.15 48.96) = 27.921% kept QD1 LEU 67 - HB VAL 47 7.02 +/- 2.54 7.247% * 0.0726% (0.32 1.0 0.02 0.02) = 0.012% HG LEU 74 - HB VAL 47 13.80 +/- 3.81 0.296% * 0.2774% (0.18 1.0 0.13 0.02) = 0.002% HG13 ILE 68 - HB VAL 47 10.89 +/- 3.04 1.069% * 0.0720% (0.31 1.0 0.02 0.02) = 0.002% QG2 VAL 87 - HB VAL 47 14.71 +/- 4.05 0.543% * 0.0725% (0.32 1.0 0.02 0.02) = 0.001% QG1 VAL 122 - HB VAL 47 19.21 +/- 5.46 0.969% * 0.0382% (0.17 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB VAL 47 13.48 +/- 3.75 0.655% * 0.0353% (0.15 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HB VAL 47 11.02 +/- 2.48 0.710% * 0.0224% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 47 16.23 +/- 3.20 0.146% * 0.0712% (0.31 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 47 15.17 +/- 3.22 0.185% * 0.0382% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 47 22.38 +/- 6.65 0.149% * 0.0248% (0.11 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 47 19.61 +/- 2.77 0.067% * 0.0499% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2170 (0.74, 2.15, 31.03 ppm): 7 chemical-shift based assignments, quality = 0.0799, support = 4.39, residual support = 27.1: QG2 ILE 48 - HB VAL 47 4.77 +/- 0.98 40.039% * 89.4450% (0.08 4.55 28.02) = 96.474% kept HG3 LYS+ 44 - HB VAL 47 7.84 +/- 1.86 16.024% * 4.8585% (0.09 0.22 1.33) = 2.097% kept HG3 LYS+ 66 - HB VAL 47 10.73 +/- 3.55 15.329% * 1.3869% (0.27 0.02 0.02) = 0.573% kept QD1 ILE 68 - HB VAL 47 8.82 +/- 2.54 10.779% * 1.3061% (0.26 0.02 0.02) = 0.379% kept QG2 VAL 40 - HB VAL 47 10.54 +/- 2.54 11.302% * 1.0275% (0.20 0.02 0.02) = 0.313% kept HG LEU 74 - HB VAL 47 13.80 +/- 3.81 3.007% * 1.6960% (0.05 0.13 0.02) = 0.137% kept QG2 ILE 101 - HB VAL 47 13.32 +/- 3.37 3.521% * 0.2800% (0.06 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2171 (0.11, 2.15, 31.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2172 (8.39, 2.01, 30.52 ppm): 3 chemical-shift based assignments, quality = 0.0661, support = 3.0, residual support = 6.77: HN LYS+ 108 - HB3 GLU- 107 2.82 +/- 0.78 92.960% * 97.2790% (0.07 3.00 6.78) = 99.895% kept HN ALA 103 - HB3 GLU- 107 11.14 +/- 2.05 3.781% * 1.3046% (0.13 0.02 0.02) = 0.054% HN GLY 71 - HB3 GLU- 107 17.22 +/- 4.96 3.259% * 1.4164% (0.14 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2173 (8.29, 1.93, 30.53 ppm): 12 chemical-shift based assignments, quality = 0.184, support = 0.932, residual support = 8.96: HN ASN 89 - HB3 GLN 102 7.85 +/- 2.79 23.785% * 43.6577% (0.19 1.06 15.69) = 55.521% kept HN ASN 89 - HB3 GLU- 109 11.34 +/- 4.59 16.172% * 33.4528% (0.22 0.69 0.18) = 28.927% kept HN VAL 99 - HB3 GLN 102 10.15 +/- 1.91 15.267% * 16.6829% (0.07 1.06 1.43) = 13.618% kept HN ASP- 28 - HB3 GLN 102 11.13 +/- 3.13 9.983% * 1.1256% (0.26 0.02 0.02) = 0.601% kept HN ALA 91 - HB3 GLN 102 9.99 +/- 2.43 11.094% * 0.9094% (0.21 0.02 0.02) = 0.539% kept HN ALA 91 - HB3 GLU- 109 12.68 +/- 3.66 5.616% * 1.0689% (0.25 0.02 0.02) = 0.321% kept HN ASP- 28 - HB3 GLU- 56 14.44 +/- 3.61 6.979% * 0.4993% (0.11 0.02 0.02) = 0.186% kept HN ASP- 28 - HB3 GLU- 109 19.76 +/- 5.27 1.743% * 1.3231% (0.30 0.02 0.02) = 0.123% kept HN ASN 89 - HB3 GLU- 56 19.00 +/- 6.84 3.626% * 0.3658% (0.08 0.02 0.02) = 0.071% HN ALA 91 - HB3 GLU- 56 21.43 +/- 6.89 1.785% * 0.4033% (0.09 0.02 0.02) = 0.038% HN VAL 99 - HB3 GLU- 109 19.87 +/- 3.28 1.897% * 0.3712% (0.09 0.02 0.02) = 0.038% HN VAL 99 - HB3 GLU- 56 21.09 +/- 4.21 2.052% * 0.1401% (0.03 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 7 structures by 1.04 A, kept. Peak 2174 (7.03, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2175 (6.98, 3.03, 30.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2176 (4.75, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2177 (4.75, 3.06, 30.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2178 (4.58, 3.03, 30.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2179 (4.27, 2.11, 30.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2181 (4.23, 1.91, 30.50 ppm): 14 chemical-shift based assignments, quality = 0.412, support = 4.37, residual support = 12.2: HA ASN 89 - HB3 GLN 102 7.04 +/- 2.29 20.503% * 69.5852% (0.41 5.34 15.69) = 73.048% kept HA GLU- 18 - HB3 GLN 102 8.08 +/- 3.68 19.041% * 26.0213% (0.44 1.85 2.85) = 25.369% kept HA VAL 73 - HB3 GLN 102 9.91 +/- 1.84 8.194% * 2.2601% (0.18 0.40 0.02) = 0.948% kept HA2 GLY 114 - HB3 GLN 102 9.57 +/- 4.35 16.793% * 0.3689% (0.15 0.08 1.55) = 0.317% kept HA PRO 59 - HB3 GLN 102 17.89 +/- 5.17 8.180% * 0.1825% (0.29 0.02 0.02) = 0.076% HA LYS+ 108 - HB3 GLN 102 13.99 +/- 2.26 5.134% * 0.1711% (0.27 0.02 0.02) = 0.045% HA GLU- 54 - HB3 GLN 102 17.58 +/- 5.90 2.989% * 0.2796% (0.44 0.02 0.02) = 0.043% HA SER 49 - HB3 GLN 102 15.17 +/- 3.53 2.686% * 0.2821% (0.44 0.02 0.02) = 0.039% HA LYS+ 110 - HB3 GLN 102 12.10 +/- 2.40 3.237% * 0.2156% (0.34 0.02 0.02) = 0.036% HB3 SER 49 - HB3 GLN 102 15.96 +/- 3.84 2.777% * 0.2049% (0.32 0.02 0.02) = 0.029% HA GLU- 109 - HB3 GLN 102 13.07 +/- 2.31 4.279% * 0.0871% (0.14 0.02 0.02) = 0.019% HA ALA 42 - HB3 GLN 102 17.34 +/- 2.58 1.581% * 0.2259% (0.35 0.02 0.02) = 0.018% HA LYS+ 44 - HB3 GLN 102 14.16 +/- 2.86 2.989% * 0.0451% (0.07 0.02 0.02) = 0.007% HA GLU- 56 - HB3 GLN 102 18.74 +/- 4.98 1.617% * 0.0704% (0.11 0.02 0.02) = 0.006% Distance limit 4.79 A violated in 5 structures by 0.98 A, kept. Peak 2188 (3.20, 3.20, 30.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2196 (3.02, 3.02, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2211 (2.24, 2.01, 30.52 ppm): 11 chemical-shift based assignments, quality = 0.255, support = 2.7, residual support = 12.3: O HG3 GLU- 107 - HB3 GLU- 107 2.42 +/- 0.14 74.231% * 96.2188% (0.25 10.0 2.70 12.35) = 99.696% kept HG3 GLU- 109 - HB3 GLU- 107 7.36 +/- 1.75 7.204% * 2.7659% (0.19 1.0 0.79 0.14) = 0.278% kept HB VAL 80 - HB3 GLU- 107 16.26 +/- 5.99 14.189% * 0.0962% (0.25 1.0 0.02 0.02) = 0.019% HG3 GLU- 18 - HB3 GLU- 107 15.17 +/- 3.84 1.312% * 0.1031% (0.27 1.0 0.02 0.02) = 0.002% HG3 GLU- 75 - HB3 GLU- 107 16.53 +/- 4.69 0.727% * 0.1684% (0.45 1.0 0.02 0.02) = 0.002% HG3 MET 118 - HB3 GLU- 107 17.17 +/- 4.98 0.738% * 0.1299% (0.34 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HB3 GLU- 107 22.87 +/- 8.21 0.714% * 0.0580% (0.15 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HB3 GLU- 107 24.53 +/- 7.08 0.216% * 0.1569% (0.42 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 107 24.43 +/- 6.41 0.167% * 0.1474% (0.39 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 107 22.00 +/- 6.61 0.259% * 0.0894% (0.24 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 107 22.47 +/- 6.65 0.243% * 0.0661% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2212 (2.22, 1.92, 30.53 ppm): 42 chemical-shift based assignments, quality = 0.155, support = 2.57, residual support = 18.8: O HG3 GLU- 109 - HB3 GLU- 109 2.64 +/- 0.26 26.332% * 45.9435% (0.12 10.0 2.98 25.44) = 64.763% kept O HG2 GLU- 56 - HB3 GLU- 56 2.47 +/- 0.25 31.372% * 12.2250% (0.07 10.0 1.00 9.42) = 20.531% kept HG3 GLU- 18 - HB3 GLN 102 8.54 +/- 4.64 9.615% * 25.5273% (0.43 1.0 3.21 2.85) = 13.140% kept HG3 MET 126 - HB3 GLN 102 20.64 +/- 8.00 1.956% * 7.1312% (0.36 1.0 1.06 3.01) = 0.747% kept HG3 GLU- 107 - HB3 GLU- 109 7.95 +/- 1.93 2.868% * 2.0225% (0.14 1.0 0.81 0.14) = 0.311% kept HA1 GLY 58 - HB3 GLU- 56 7.07 +/- 1.17 2.012% * 2.8825% (0.05 1.0 2.89 10.66) = 0.311% kept HG3 MET 118 - HB3 GLN 102 13.00 +/- 4.73 1.071% * 2.3679% (0.43 1.0 0.30 0.02) = 0.136% kept HG3 GLU- 109 - HB3 GLU- 56 23.96 +/- 8.49 4.090% * 0.0489% (0.13 1.0 0.02 0.02) = 0.011% HG3 GLU- 75 - HB3 GLN 102 10.63 +/- 2.76 1.063% * 0.1226% (0.33 1.0 0.02 2.95) = 0.007% HB2 LYS+ 113 - HB3 GLN 102 10.30 +/- 3.87 2.168% * 0.0547% (0.15 1.0 0.02 0.41) = 0.006% HB2 GLU- 50 - HB3 GLN 102 14.65 +/- 4.68 0.533% * 0.1548% (0.42 1.0 0.02 0.02) = 0.004% HG3 GLU- 109 - HB3 GLN 102 13.69 +/- 3.09 0.493% * 0.1439% (0.39 1.0 0.02 0.02) = 0.004% HB3 PRO 52 - HB3 GLU- 56 9.50 +/- 2.50 1.376% * 0.0516% (0.14 1.0 0.02 0.02) = 0.004% HG3 GLU- 54 - HB3 GLU- 56 7.05 +/- 1.64 2.394% * 0.0265% (0.07 1.0 0.02 0.33) = 0.003% HB VAL 80 - HB3 GLN 102 12.66 +/- 3.98 2.278% * 0.0248% (0.07 1.0 0.02 0.02) = 0.003% HG3 GLU- 107 - HB3 GLN 102 13.71 +/- 2.64 0.351% * 0.1573% (0.43 1.0 0.02 0.02) = 0.003% HG2 MET 126 - HB3 GLN 102 20.85 +/- 7.88 1.091% * 0.0317% (0.09 1.0 0.02 3.01) = 0.002% HB2 LYS+ 113 - HB3 GLU- 109 10.60 +/- 2.61 1.975% * 0.0175% (0.05 1.0 0.02 0.02) = 0.002% HB2 GLU- 50 - HB3 GLU- 56 11.15 +/- 2.81 0.652% * 0.0526% (0.14 1.0 0.02 0.02) = 0.002% HG2 GLU- 56 - HB3 GLU- 109 23.71 +/- 8.05 1.426% * 0.0230% (0.06 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HB3 GLN 102 16.32 +/- 4.69 0.452% * 0.0587% (0.16 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 GLN 102 18.73 +/- 4.83 0.156% * 0.1518% (0.41 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HB3 GLN 102 17.86 +/- 6.62 0.241% * 0.0781% (0.21 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HB3 GLU- 109 16.27 +/- 4.01 0.284% * 0.0508% (0.14 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HB3 GLN 102 18.98 +/- 5.62 0.185% * 0.0719% (0.20 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HB3 GLU- 56 27.36 +/-10.61 0.195% * 0.0456% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 109 15.83 +/- 3.05 0.169% * 0.0508% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 109 16.42 +/- 5.34 1.070% * 0.0079% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 56 19.51 +/- 5.47 0.148% * 0.0541% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 109 22.07 +/- 8.30 0.294% * 0.0249% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 109 23.66 +/- 6.75 0.149% * 0.0485% (0.13 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HB3 GLU- 56 19.66 +/- 5.63 0.132% * 0.0541% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 GLU- 109 17.51 +/- 3.77 0.152% * 0.0392% (0.11 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 109 22.04 +/- 5.97 0.105% * 0.0494% (0.13 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 109 23.62 +/- 7.79 0.121% * 0.0428% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 56 24.89 +/- 6.90 0.089% * 0.0535% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 GLU- 56 23.32 +/- 5.68 0.110% * 0.0417% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 109 22.17 +/- 6.94 0.215% * 0.0187% (0.05 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 GLU- 56 19.22 +/- 5.67 0.183% * 0.0186% (0.05 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 56 27.56 +/-10.75 0.181% * 0.0108% (0.03 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 109 23.70 +/- 7.80 0.136% * 0.0101% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 56 27.15 +/- 6.92 0.116% * 0.0084% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2222 (1.97, 2.01, 30.52 ppm): 8 chemical-shift based assignments, quality = 0.264, support = 1.73, residual support = 5.0: HB2 LYS+ 108 - HB3 GLU- 107 3.95 +/- 1.06 42.182% * 33.5751% (0.22 1.00 2.16 6.78) = 73.298% kept HB3 GLU- 109 - HB3 GLU- 107 6.95 +/- 2.10 21.894% * 18.6518% (0.39 1.00 0.67 0.14) = 21.135% kept T HG3 PRO 104 - HB3 GLU- 107 11.68 +/- 1.97 1.644% * 44.6750% (0.42 10.00 0.15 0.02) = 3.802% kept HG3 PRO 116 - HB3 GLU- 107 13.60 +/- 4.52 11.872% * 1.9209% (0.33 1.00 0.08 0.02) = 1.180% kept HB VAL 122 - HB3 GLU- 107 16.07 +/- 7.52 20.512% * 0.5331% (0.37 1.00 0.02 0.02) = 0.566% kept HG3 PRO 31 - HB3 GLU- 107 18.88 +/- 3.94 0.705% * 0.2624% (0.18 1.00 0.02 0.02) = 0.010% HB2 GLU- 75 - HB3 GLU- 107 16.52 +/- 4.46 0.913% * 0.1421% (0.10 1.00 0.02 0.02) = 0.007% HB3 LYS+ 55 - HB3 GLU- 107 23.21 +/- 6.12 0.278% * 0.2395% (0.17 1.00 0.02 0.02) = 0.003% Distance limit 2.86 A violated in 0 structures by 0.22 A, kept. Peak 2225 (1.93, 1.91, 30.52 ppm): 1 diagonal assignment: HB3 GLN 102 - HB3 GLN 102 (0.20) kept Peak 2244 (9.08, 1.90, 30.22 ppm): 2 chemical-shift based assignments, quality = 0.38, support = 0.02, residual support = 0.02: HN LYS+ 66 - HD3 LYS+ 63 10.43 +/- 1.35 54.568% * 52.8303% (0.40 0.02 0.02) = 57.360% kept HN GLU- 54 - HD3 LYS+ 63 12.89 +/- 6.14 45.432% * 47.1697% (0.36 0.02 0.02) = 42.640% kept Distance limit 5.50 A violated in 16 structures by 3.62 A, eliminated. Peak unassigned. Peak 2245 (8.44, 1.90, 30.28 ppm): 12 chemical-shift based assignments, quality = 0.0606, support = 3.5, residual support = 35.2: O HN GLU- 75 - HB2 GLU- 75 3.50 +/- 0.36 55.015% * 77.4140% (0.05 10.0 3.56 37.21) = 92.145% kept HN LEU 74 - HB2 GLU- 75 5.76 +/- 0.94 15.841% * 15.3069% (0.05 1.0 4.13 16.58) = 5.246% kept HN ARG+ 53 - HD3 LYS+ 63 12.88 +/- 6.59 21.547% * 5.5606% (0.29 1.0 0.27 0.02) = 2.592% kept HN LEU 74 - HD3 LYS+ 63 21.51 +/- 3.95 0.311% * 0.3792% (0.27 1.0 0.02 0.02) = 0.003% HN GLU- 75 - HD3 LYS+ 63 22.04 +/- 4.46 0.293% * 0.3956% (0.28 1.0 0.02 0.02) = 0.003% HN LYS+ 113 - HD3 LYS+ 63 21.92 +/- 5.95 0.560% * 0.1947% (0.14 1.0 0.02 0.02) = 0.002% HN ARG+ 53 - HB2 GLU- 75 21.73 +/- 4.87 1.324% * 0.0804% (0.06 1.0 0.02 0.02) = 0.002% HN CYS 123 - HB2 GLU- 75 19.33 +/- 7.11 1.252% * 0.0774% (0.05 1.0 0.02 0.02) = 0.002% HN GLU- 107 - HD3 LYS+ 63 26.17 +/- 6.34 0.703% * 0.1317% (0.09 1.0 0.02 0.02) = 0.002% HN CYS 123 - HD3 LYS+ 63 29.24 +/- 6.66 0.159% * 0.3956% (0.28 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HB2 GLU- 75 14.70 +/- 3.97 2.005% * 0.0258% (0.02 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HB2 GLU- 75 15.84 +/- 3.21 0.989% * 0.0381% (0.03 1.0 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.39, 1.41, 29.99 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.77) kept Peak 2264 (1.40, 1.38, 29.95 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.85) kept Peak 2265 (1.11, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2266 (1.04, 1.41, 29.98 ppm): 4 chemical-shift based assignments, quality = 0.592, support = 4.31, residual support = 19.5: HG LEU 74 - HD3 LYS+ 20 6.05 +/- 2.21 39.292% * 70.0968% (0.67 1.00 4.93 23.94) = 79.165% kept HG13 ILE 100 - HD3 LYS+ 20 5.04 +/- 3.29 48.147% * 13.6758% (0.30 1.00 2.14 2.63) = 18.926% kept T HG LEU 74 - HD3 LYS+ 113 14.22 +/- 3.71 4.080% * 16.1778% (0.26 10.00 0.29 0.02) = 1.897% kept HG13 ILE 100 - HD3 LYS+ 113 15.64 +/- 4.85 8.481% * 0.0496% (0.12 1.00 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 2267 (1.04, 1.40, 29.97 ppm): 4 chemical-shift based assignments, quality = 0.797, support = 4.4, residual support = 20.0: HG LEU 74 - HD3 LYS+ 20 6.05 +/- 2.21 39.292% * 79.4139% (0.90 1.00 4.93 23.94) = 81.546% kept HG13 ILE 100 - HD3 LYS+ 20 5.04 +/- 3.29 48.147% * 14.1164% (0.37 1.00 2.14 2.63) = 17.762% kept T HG LEU 74 - HD3 LYS+ 113 14.22 +/- 3.71 4.080% * 6.4517% (0.12 10.00 0.29 0.02) = 0.688% kept HG13 ILE 100 - HD3 LYS+ 113 15.64 +/- 4.85 8.481% * 0.0180% (0.05 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 2268 (0.92, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2270 (8.99, 4.31, 70.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2271 (7.22, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2272 (7.21, 3.03, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.854, support = 4.72, residual support = 64.4: O HN TRP 51 - HB2 TRP 51 3.25 +/- 0.49 89.782% * 90.0535% (0.86 10.0 4.74 64.39) = 98.759% kept HH2 TRP 51 - HB2 TRP 51 6.99 +/- 0.29 10.218% * 9.9465% (0.59 1.0 3.21 64.39) = 1.241% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2273 (3.70, 3.70, 29.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2274 (3.70, 3.04, 29.47 ppm): 5 chemical-shift based assignments, quality = 0.478, support = 3.49, residual support = 11.8: HD2 PRO 52 - HB2 TRP 51 3.20 +/- 0.89 69.599% * 53.3783% (0.41 3.95 14.07) = 81.009% kept HA ILE 48 - HB2 TRP 51 8.13 +/- 2.65 21.521% * 39.5159% (0.77 1.55 2.17) = 18.544% kept HA ASN 89 - HB2 TRP 51 15.89 +/- 4.65 2.904% * 6.8165% (0.57 0.37 0.02) = 0.432% kept HA SER 27 - HB2 TRP 51 11.78 +/- 2.82 5.584% * 0.1143% (0.17 0.02 0.02) = 0.014% HA LYS+ 81 - HB2 TRP 51 23.11 +/- 4.47 0.392% * 0.1751% (0.27 0.02 0.02) = 0.001% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2275 (3.04, 3.70, 29.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2276 (2.89, 1.57, 29.33 ppm): 6 chemical-shift based assignments, quality = 0.0223, support = 0.996, residual support = 21.4: O T HE3 LYS+ 60 - HD3 LYS+ 60 2.56 +/- 0.28 80.826% * 68.7098% (0.02 10.0 10.00 1.00 22.11) = 96.747% kept HA1 GLY 58 - HD3 LYS+ 60 7.48 +/- 1.89 7.760% * 17.0871% (0.09 1.0 1.00 1.09 0.02) = 2.310% kept HA1 GLY 58 - HD3 LYS+ 32 15.32 +/- 4.71 3.861% * 9.5181% (0.12 1.0 1.00 0.46 0.78) = 0.640% kept HB2 HIS+ 98 - HD3 LYS+ 32 12.80 +/- 3.52 4.481% * 3.3267% (0.17 1.0 1.00 0.11 0.02) = 0.260% kept T HE3 LYS+ 60 - HD3 LYS+ 32 16.55 +/- 5.15 2.430% * 0.9140% (0.03 1.0 10.00 0.02 0.02) = 0.039% HB2 HIS+ 98 - HD3 LYS+ 60 15.37 +/- 3.86 0.642% * 0.4443% (0.13 1.0 1.00 0.02 0.02) = 0.005% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 2281 (8.79, 4.00, 70.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2282 (8.36, 1.73, 29.27 ppm): 5 chemical-shift based assignments, quality = 0.41, support = 3.81, residual support = 30.0: O HN GLU- 50 - HB3 GLU- 50 3.69 +/- 0.33 92.842% * 99.1634% (0.41 10.0 3.81 29.99) = 99.984% kept HN ALA 103 - HB3 GLU- 50 14.56 +/- 5.05 3.277% * 0.1931% (0.80 1.0 0.02 0.02) = 0.007% HN GLY 71 - HB3 GLU- 50 16.96 +/- 4.49 1.989% * 0.1843% (0.76 1.0 0.02 0.02) = 0.004% HN LYS+ 108 - HB3 GLU- 50 21.45 +/- 6.75 0.954% * 0.2364% (0.98 1.0 0.02 0.02) = 0.002% HN GLU- 109 - HB3 GLU- 50 21.77 +/- 6.99 0.938% * 0.2227% (0.92 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2283 (8.23, 2.04, 29.25 ppm): 20 chemical-shift based assignments, quality = 0.544, support = 6.27, residual support = 37.4: O HN GLU- 45 - HB3 GLU- 45 2.84 +/- 0.59 40.498% * 40.7777% (0.54 10.0 6.48 39.28) = 53.686% kept O HN GLU- 45 - HB2 GLU- 45 3.19 +/- 0.45 31.436% * 39.7212% (0.52 10.0 6.46 39.28) = 40.593% kept HN SER 49 - HB2 GLU- 45 5.76 +/- 1.85 13.130% * 9.6472% (0.79 1.0 3.19 6.37) = 4.118% kept HN SER 49 - HB3 GLU- 45 6.00 +/- 1.58 5.595% * 8.3983% (0.81 1.0 2.71 6.37) = 1.528% kept HN LEU 67 - HB3 GLU- 45 8.72 +/- 3.09 2.438% * 0.8380% (0.61 1.0 0.36 1.00) = 0.066% HN LEU 67 - HB2 GLU- 45 9.35 +/- 3.04 1.544% * 0.0450% (0.59 1.0 0.02 1.00) = 0.002% HN GLY 58 - HB2 GLU- 45 12.35 +/- 3.61 0.780% * 0.0524% (0.69 1.0 0.02 0.32) = 0.001% HN GLY 58 - HB3 GLU- 45 12.29 +/- 3.29 0.737% * 0.0538% (0.71 1.0 0.02 0.32) = 0.001% HN MET 118 - HB2 GLU- 45 20.06 +/- 4.91 0.665% * 0.0476% (0.62 1.0 0.02 0.02) = 0.001% HN MET 118 - HB3 GLU- 45 20.03 +/- 4.48 0.504% * 0.0488% (0.64 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 GLU- 45 18.60 +/- 4.02 0.219% * 0.0562% (0.74 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLU- 45 18.96 +/- 4.06 0.206% * 0.0547% (0.72 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 45 19.11 +/- 4.64 0.772% * 0.0146% (0.19 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 GLU- 45 18.24 +/- 3.06 0.188% * 0.0583% (0.77 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 GLU- 45 19.08 +/- 4.36 0.644% * 0.0150% (0.20 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB2 GLU- 45 18.72 +/- 3.01 0.170% * 0.0568% (0.75 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 45 23.53 +/- 4.72 0.096% * 0.0462% (0.61 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 45 23.81 +/- 4.95 0.097% * 0.0450% (0.59 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 45 21.24 +/- 4.26 0.149% * 0.0118% (0.15 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 45 21.63 +/- 4.22 0.132% * 0.0115% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2284 (7.32, 1.46, 29.21 ppm): 7 chemical-shift based assignments, quality = 0.0195, support = 0.02, residual support = 0.02: HN ARG+ 84 - HD3 LYS+ 108 16.03 +/- 5.00 28.549% * 19.4603% (0.02 0.02 0.02) = 36.814% kept QD PHE 34 - HD3 LYS+ 108 20.99 +/- 4.08 13.509% * 19.0749% (0.02 0.02 0.02) = 17.075% kept HZ2 TRP 51 - HD3 LYS+ 108 20.90 +/- 6.32 17.692% * 11.8032% (0.01 0.02 0.02) = 13.837% kept QE PHE 34 - HD3 LYS+ 108 20.44 +/- 3.98 14.414% * 11.8032% (0.01 0.02 0.02) = 11.274% kept HN VAL 47 - HD3 LYS+ 108 25.90 +/- 5.27 6.975% * 19.4171% (0.02 0.02 0.02) = 8.974% kept HZ PHE 34 - HD3 LYS+ 108 22.81 +/- 4.61 10.903% * 11.8032% (0.01 0.02 0.02) = 8.527% kept HN ILE 48 - HD3 LYS+ 108 25.34 +/- 5.13 7.958% * 6.6381% (0.01 0.02 0.02) = 3.500% kept Distance limit 5.50 A violated in 20 structures by 7.05 A, eliminated. Peak unassigned. Peak 2285 (4.47, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2286 (4.46, 1.75, 29.23 ppm): 10 chemical-shift based assignments, quality = 0.741, support = 2.18, residual support = 30.0: O HA GLU- 50 - HB3 GLU- 50 2.45 +/- 0.25 91.938% * 99.2001% (0.74 10.0 2.18 29.99) = 99.991% kept HA PRO 86 - HB3 GLU- 50 16.72 +/- 5.86 1.703% * 0.1104% (0.82 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HB3 GLU- 50 13.86 +/- 3.66 1.141% * 0.1084% (0.81 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB3 GLU- 50 15.84 +/- 5.68 1.484% * 0.0721% (0.54 1.0 0.02 0.02) = 0.001% HA ILE 100 - HB3 GLU- 50 14.48 +/- 3.79 0.871% * 0.1104% (0.82 1.0 0.02 0.02) = 0.001% HA ALA 103 - HB3 GLU- 50 15.30 +/- 5.32 0.863% * 0.1067% (0.80 1.0 0.02 0.02) = 0.001% HA ILE 101 - HB3 GLU- 50 15.31 +/- 3.65 0.804% * 0.1096% (0.82 1.0 0.02 0.02) = 0.001% HA VAL 99 - HB3 GLU- 50 16.26 +/- 3.22 0.529% * 0.0845% (0.63 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB3 GLU- 50 16.98 +/- 3.43 0.453% * 0.0701% (0.52 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 50 20.61 +/- 3.34 0.214% * 0.0276% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2287 (4.41, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2289 (4.28, 1.65, 29.22 ppm): 15 chemical-shift based assignments, quality = 0.634, support = 0.02, residual support = 0.02: HA ARG+ 84 - HB3 MET 126 19.88 +/- 8.21 10.975% * 8.7755% (0.71 0.02 0.02) = 14.422% kept HA PRO 52 - HB3 MET 126 25.88 +/- 9.97 9.543% * 9.3181% (0.75 0.02 0.02) = 13.315% kept HD3 PRO 59 - HB3 MET 126 25.60 +/- 9.44 7.044% * 9.3181% (0.75 0.02 0.02) = 9.828% kept HA SER 85 - HB3 MET 126 19.37 +/- 6.99 6.832% * 9.3181% (0.75 0.02 0.02) = 9.533% kept HA ALA 91 - HB3 MET 126 21.67 +/- 6.95 5.568% * 9.4222% (0.76 0.02 0.02) = 7.856% kept HA VAL 73 - HB3 MET 126 21.75 +/- 8.09 7.786% * 6.3093% (0.51 0.02 0.02) = 7.356% kept HA THR 106 - HB3 MET 126 21.55 +/- 7.23 5.731% * 7.6121% (0.62 0.02 0.02) = 6.532% kept HA ASN 89 - HB3 MET 126 20.16 +/- 6.45 5.173% * 8.3893% (0.68 0.02 0.02) = 6.498% kept HA GLU- 75 - HB3 MET 126 22.09 +/- 9.28 6.319% * 6.1497% (0.50 0.02 0.02) = 5.819% kept HA LEU 90 - HB3 MET 126 21.23 +/- 6.29 5.385% * 6.1497% (0.50 0.02 0.02) = 4.959% kept HA GLU- 56 - HB3 MET 126 26.75 +/-10.06 7.308% * 3.9082% (0.32 0.02 0.02) = 4.277% kept HA VAL 65 - HB3 MET 126 27.47 +/- 7.81 2.559% * 8.9926% (0.73 0.02 0.02) = 3.446% kept HA2 GLY 114 - HB3 MET 126 21.00 +/- 6.17 6.159% * 2.9341% (0.24 0.02 0.02) = 2.706% kept HA PRO 104 - HB3 MET 126 20.42 +/- 7.72 6.661% * 2.1164% (0.17 0.02 0.02) = 2.111% kept HA LYS+ 108 - HB3 MET 126 23.18 +/- 7.44 6.959% * 1.2865% (0.10 0.02 0.02) = 1.341% kept Distance limit 5.50 A violated in 16 structures by 5.25 A, eliminated. Peak unassigned. Peak 2290 (4.00, 4.00, 70.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2295 (3.29, 3.28, 29.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2299 (3.13, 1.81, 29.24 ppm): 8 chemical-shift based assignments, quality = 0.325, support = 1.31, residual support = 43.5: O T HE3 LYS+ 72 - HD3 LYS+ 72 2.89 +/- 0.18 88.443% * 96.7341% (0.32 10.0 10.00 1.31 43.55) = 99.965% kept T HE3 LYS+ 81 - HD3 LYS+ 72 19.17 +/- 4.68 1.317% * 1.0001% (0.34 1.0 10.00 0.02 0.02) = 0.015% T HE3 LYS+ 108 - HD3 LYS+ 72 19.56 +/- 4.34 0.655% * 0.9482% (0.32 1.0 10.00 0.02 0.02) = 0.007% T HE3 LYS+ 117 - HD3 LYS+ 72 19.64 +/- 5.07 0.633% * 0.9482% (0.32 1.0 10.00 0.02 0.02) = 0.007% T HA1 GLY 58 - HD3 LYS+ 72 18.60 +/- 5.48 0.858% * 0.2713% (0.09 1.0 10.00 0.02 0.02) = 0.003% HD3 PRO 35 - HD3 LYS+ 72 12.27 +/- 3.71 5.995% * 0.0176% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS+ 98 - HD3 LYS+ 72 12.43 +/- 1.90 1.546% * 0.0527% (0.18 1.0 1.00 0.02 0.02) = 0.001% HD2 ARG+ 53 - HD3 LYS+ 72 21.72 +/- 5.61 0.553% * 0.0279% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2300 (3.10, 3.28, 29.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2304 (2.97, 1.66, 29.27 ppm): 6 chemical-shift based assignments, quality = 0.449, support = 0.02, residual support = 0.02: T HE2 LYS+ 117 - HB3 MET 126 19.34 +/- 6.46 21.371% * 33.8732% (0.46 10.00 0.02 0.02) = 42.420% kept T HE3 LYS+ 113 - HB3 MET 126 22.44 +/- 7.08 15.230% * 36.1280% (0.50 10.00 0.02 0.02) = 32.243% kept T HE3 LYS+ 55 - HB3 MET 126 26.78 +/- 8.90 13.722% * 19.0500% (0.26 10.00 0.02 0.02) = 15.318% kept HB2 PHE 21 - HB3 MET 126 23.07 +/- 7.65 12.707% * 5.1554% (0.71 1.00 0.02 0.02) = 3.839% kept HB3 ASN 76 - HB3 MET 126 22.18 +/- 9.58 23.047% * 2.7184% (0.37 1.00 0.02 0.02) = 3.671% kept HA1 GLY 58 - HB3 MET 126 25.59 +/- 9.28 13.922% * 3.0751% (0.42 1.00 0.02 0.02) = 2.509% kept Distance limit 4.62 A violated in 19 structures by 8.26 A, eliminated. Peak unassigned. Peak 2306 (2.91, 2.91, 29.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2315 (2.44, 2.23, 29.30 ppm): 3 chemical-shift based assignments, quality = 0.644, support = 1.93, residual support = 2.43: T HA1 GLY 58 - HB2 GLU- 50 8.08 +/- 3.57 39.349% * 66.5985% (0.63 10.00 1.39 0.92) = 72.098% kept HG3 GLU- 45 - HB2 GLU- 50 8.76 +/- 3.39 30.491% * 20.4987% (0.77 1.00 3.46 6.34) = 17.195% kept HG2 GLU- 45 - HB2 GLU- 50 8.74 +/- 3.42 30.160% * 12.9028% (0.54 1.00 3.10 6.34) = 10.706% kept Distance limit 5.50 A violated in 5 structures by 1.11 A, kept. Peak 2316 (2.45, 2.04, 29.30 ppm): 8 chemical-shift based assignments, quality = 0.638, support = 3.11, residual support = 39.3: O HG3 GLU- 45 - HB3 GLU- 45 2.62 +/- 0.24 25.846% * 31.0146% (0.81 10.0 1.78 39.28) = 32.994% kept O HG3 GLU- 45 - HB2 GLU- 45 2.77 +/- 0.27 22.597% * 30.5529% (0.71 10.0 3.90 39.28) = 28.416% kept O HG2 GLU- 45 - HB3 GLU- 45 2.71 +/- 0.30 24.971% * 20.4376% (0.47 10.0 3.62 39.28) = 21.005% kept O HG2 GLU- 45 - HB2 GLU- 45 2.70 +/- 0.26 23.834% * 17.9237% (0.41 10.0 3.74 39.28) = 17.583% kept HA1 GLY 58 - HB2 GLU- 45 11.40 +/- 3.51 1.011% * 0.0273% (0.63 1.0 0.02 0.32) = 0.001% HA1 GLY 58 - HB3 GLU- 45 11.26 +/- 3.21 0.682% * 0.0311% (0.72 1.0 0.02 0.32) = 0.001% HB VAL 40 - HB3 GLU- 45 10.63 +/- 1.80 0.559% * 0.0068% (0.16 1.0 0.02 0.02) = 0.000% HB VAL 40 - HB2 GLU- 45 10.95 +/- 1.75 0.501% * 0.0060% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2317 (2.38, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2320 (2.22, 2.23, 29.34 ppm): 1 diagonal assignment: HB2 GLU- 50 - HB2 GLU- 50 (0.75) kept Peak 2325 (2.05, 2.23, 29.30 ppm): 13 chemical-shift based assignments, quality = 0.614, support = 3.84, residual support = 6.22: HB2 GLU- 45 - HB2 GLU- 50 7.77 +/- 3.86 20.772% * 56.6239% (0.75 1.00 3.71 6.34) = 65.692% kept HB3 GLU- 45 - HB2 GLU- 50 8.06 +/- 3.67 15.649% * 34.2491% (0.37 1.00 4.52 6.34) = 29.933% kept HB2 LYS+ 44 - HB2 GLU- 50 9.69 +/- 2.49 11.519% * 5.6939% (0.21 1.00 1.32 4.24) = 3.663% kept HB VAL 62 - HB2 GLU- 50 10.20 +/- 3.57 13.177% * 0.3002% (0.74 1.00 0.02 0.02) = 0.221% kept T HB3 GLU- 107 - HB2 GLU- 50 22.00 +/- 6.61 1.951% * 2.0123% (0.49 10.00 0.02 0.02) = 0.219% kept HG3 ARG+ 53 - HB2 GLU- 50 9.71 +/- 1.87 14.195% * 0.1167% (0.29 1.00 0.02 0.02) = 0.093% HG3 PRO 86 - HB2 GLU- 50 15.98 +/- 4.90 5.496% * 0.3002% (0.74 1.00 0.02 0.02) = 0.092% HB3 PRO 31 - HB2 GLU- 50 12.10 +/- 2.60 5.541% * 0.0865% (0.21 1.00 0.02 0.02) = 0.027% HB3 GLU- 75 - HB2 GLU- 50 17.72 +/- 3.34 1.632% * 0.2163% (0.53 1.00 0.02 0.02) = 0.020% HB3 LYS+ 110 - HB2 GLU- 50 20.43 +/- 5.43 1.214% * 0.2491% (0.61 1.00 0.02 0.02) = 0.017% HG2 PRO 116 - HB2 GLU- 50 16.18 +/- 4.93 4.044% * 0.0421% (0.10 1.00 0.02 0.02) = 0.010% HB2 PRO 112 - HB2 GLU- 50 17.54 +/- 4.28 2.437% * 0.0616% (0.15 1.00 0.02 0.02) = 0.008% HB3 PRO 112 - HB2 GLU- 50 17.42 +/- 4.13 2.374% * 0.0480% (0.12 1.00 0.02 0.02) = 0.006% Distance limit 5.00 A violated in 8 structures by 1.43 A, kept. Peak 2337 (1.82, 1.81, 29.24 ppm): 1 diagonal assignment: HD3 LYS+ 72 - HD3 LYS+ 72 (0.32) kept Peak 2340 (1.75, 2.38, 29.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2356 (1.67, 1.67, 29.25 ppm): 1 diagonal assignment: HB3 MET 126 - HB3 MET 126 (0.87) kept Peak 2387 (1.51, 1.81, 29.24 ppm): 8 chemical-shift based assignments, quality = 0.333, support = 2.8, residual support = 43.5: O HG3 LYS+ 72 - HD3 LYS+ 72 2.74 +/- 0.21 46.905% * 51.4269% (0.34 10.0 2.70 43.55) = 56.036% kept O HB2 LYS+ 72 - HD3 LYS+ 72 3.01 +/- 0.61 39.070% * 48.4320% (0.32 10.0 2.92 43.55) = 43.958% kept HG LEU 43 - HD3 LYS+ 72 11.91 +/- 3.80 2.481% * 0.0496% (0.33 1.0 0.02 0.02) = 0.003% QG2 VAL 80 - HD3 LYS+ 72 13.98 +/- 3.49 3.719% * 0.0216% (0.14 1.0 0.02 0.02) = 0.002% QB ALA 70 - HD3 LYS+ 72 6.59 +/- 1.80 4.563% * 0.0081% (0.05 1.0 0.02 1.88) = 0.001% HG LEU 74 - HD3 LYS+ 72 8.49 +/- 1.56 2.836% * 0.0099% (0.07 1.0 0.02 3.19) = 0.001% HD3 LYS+ 108 - HD3 LYS+ 72 18.67 +/- 4.23 0.212% * 0.0438% (0.29 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HD3 LYS+ 72 17.93 +/- 3.05 0.215% * 0.0081% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2391 (1.46, 1.67, 29.25 ppm): 7 chemical-shift based assignments, quality = 0.408, support = 0.02, residual support = 0.02: T HG LEU 90 - HB3 MET 126 21.38 +/- 5.97 16.804% * 52.2169% (0.49 10.00 0.02 0.02) = 53.617% kept T HG LEU 74 - HB3 MET 126 21.10 +/- 9.02 18.739% * 29.4780% (0.28 10.00 0.02 0.02) = 33.754% kept HB3 LEU 67 - HB3 MET 126 24.53 +/- 7.78 9.188% * 7.2069% (0.68 1.00 0.02 0.02) = 4.046% kept HG3 LYS+ 55 - HB3 MET 126 26.24 +/- 9.08 16.910% * 2.4748% (0.23 1.00 0.02 0.02) = 2.557% kept HD3 LYS+ 113 - HB3 MET 126 22.14 +/- 7.17 16.403% * 2.2096% (0.21 1.00 0.02 0.02) = 2.215% kept HB3 LYS+ 60 - HB3 MET 126 27.62 +/- 9.76 7.747% * 4.4496% (0.42 1.00 0.02 0.02) = 2.106% kept QB ALA 70 - HB3 MET 126 21.23 +/- 6.67 14.208% * 1.9641% (0.19 1.00 0.02 0.02) = 1.705% kept Distance limit 2.84 A violated in 18 structures by 10.60 A, eliminated. Peak unassigned. Peak 2403 (1.09, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2407 (0.95, 2.39, 29.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2410 (0.91, 4.00, 70.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2414 (0.68, 4.00, 70.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2416 (0.70, 0.39, 29.23 ppm): 18 chemical-shift based assignments, quality = 0.708, support = 6.16, residual support = 151.9: O QG2 ILE 48 - HG12 ILE 48 2.78 +/- 0.49 31.604% * 53.6799% (0.78 10.0 5.75 152.94) = 52.229% kept O QG2 ILE 48 - HG13 ILE 48 2.66 +/- 0.29 35.417% * 43.1330% (0.63 10.0 6.71 152.94) = 47.030% kept HG LEU 67 - HG12 ILE 48 6.06 +/- 2.17 10.707% * 1.6192% (0.87 1.0 0.54 16.13) = 0.534% kept HG LEU 67 - HG13 ILE 48 6.29 +/- 2.04 5.552% * 1.1146% (0.70 1.0 0.46 16.13) = 0.191% kept HG2 PRO 59 - HG12 ILE 48 8.68 +/- 2.38 2.530% * 0.0607% (0.88 1.0 0.02 0.02) = 0.005% HG2 PRO 59 - HG13 ILE 48 9.39 +/- 2.36 2.168% * 0.0487% (0.71 1.0 0.02 0.02) = 0.003% QD1 ILE 19 - HG12 ILE 48 9.41 +/- 2.10 1.167% * 0.0350% (0.51 1.0 0.02 0.02) = 0.001% QD1 ILE 19 - HG13 ILE 48 9.51 +/- 2.42 1.368% * 0.0282% (0.41 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HG12 ILE 48 12.60 +/- 3.01 0.513% * 0.0585% (0.85 1.0 0.02 0.02) = 0.001% HG12 ILE 19 - HG13 ILE 48 11.01 +/- 3.13 1.258% * 0.0223% (0.32 1.0 0.02 0.02) = 0.001% HG12 ILE 19 - HG12 ILE 48 10.85 +/- 2.81 0.946% * 0.0277% (0.40 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HG12 ILE 48 7.93 +/- 1.61 1.805% * 0.0138% (0.20 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HG13 ILE 48 12.50 +/- 3.03 0.514% * 0.0470% (0.68 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HG13 ILE 48 7.95 +/- 1.73 1.973% * 0.0111% (0.16 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HG12 ILE 48 10.46 +/- 2.21 0.847% * 0.0254% (0.37 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HG13 ILE 48 10.74 +/- 2.15 0.798% * 0.0204% (0.30 1.0 0.02 0.02) = 0.001% QG2 VAL 94 - HG12 ILE 48 12.96 +/- 2.29 0.411% * 0.0301% (0.44 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HG13 ILE 48 13.00 +/- 2.35 0.422% * 0.0242% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2419 (0.39, 1.46, 29.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2421 (0.39, 0.39, 29.23 ppm): 2 diagonal assignments: HG12 ILE 48 - HG12 ILE 48 (0.85) kept HG13 ILE 48 - HG13 ILE 48 (0.31) kept Peak 2428 (-0.28, 4.29, 70.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2432 (7.35, 1.59, 29.06 ppm): 10 chemical-shift based assignments, quality = 0.485, support = 4.31, residual support = 35.8: QE PHE 34 - HD3 LYS+ 32 3.78 +/- 1.28 31.075% * 44.3393% (0.54 4.42 35.82) = 55.607% kept HZ PHE 34 - HD3 LYS+ 32 5.25 +/- 1.83 17.314% * 42.1784% (0.54 4.21 35.82) = 29.472% kept QD PHE 34 - HD3 LYS+ 32 4.13 +/- 1.24 28.726% * 12.8096% (0.17 4.13 35.82) = 14.850% kept QE PHE 34 - HD3 LYS+ 60 13.48 +/- 4.26 8.023% * 0.0631% (0.17 0.02 0.02) = 0.020% HZ2 TRP 51 - HD3 LYS+ 32 16.03 +/- 3.60 2.239% * 0.2004% (0.54 0.02 0.02) = 0.018% HE22 GLN 102 - HD3 LYS+ 32 15.10 +/- 3.49 1.536% * 0.2004% (0.54 0.02 0.02) = 0.012% HZ PHE 34 - HD3 LYS+ 60 14.73 +/- 4.69 4.627% * 0.0631% (0.17 0.02 0.02) = 0.012% QD PHE 34 - HD3 LYS+ 60 14.57 +/- 4.27 4.482% * 0.0195% (0.05 0.02 0.02) = 0.004% HZ2 TRP 51 - HD3 LYS+ 60 13.03 +/- 3.48 1.322% * 0.0631% (0.17 0.02 0.02) = 0.003% HE22 GLN 102 - HD3 LYS+ 60 17.83 +/- 3.96 0.656% * 0.0631% (0.17 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): 18 chemical-shift based assignments, quality = 0.336, support = 0.343, residual support = 0.132: HA LYS+ 55 - HD3 LYS+ 60 11.25 +/- 1.91 10.254% * 30.6218% (0.42 0.38 0.02) = 42.977% kept HB THR 46 - HD3 LYS+ 32 11.76 +/- 4.29 14.767% * 12.3278% (0.22 0.29 0.13) = 24.917% kept HA ASN 89 - HD3 LYS+ 60 18.29 +/- 4.64 3.498% * 35.7444% (0.37 0.49 0.50) = 17.113% kept HA ASN 89 - HD3 LYS+ 32 14.25 +/- 3.72 6.009% * 10.6794% (0.20 0.28 0.02) = 8.783% kept HB THR 46 - HD3 LYS+ 60 12.26 +/- 2.88 11.032% * 1.6314% (0.42 0.02 0.02) = 2.463% kept HA LEU 17 - HD3 LYS+ 32 10.33 +/- 3.05 15.333% * 0.2976% (0.08 0.02 0.30) = 0.625% kept HA LEU 17 - HD3 LYS+ 60 16.04 +/- 4.53 6.912% * 0.5614% (0.15 0.02 0.02) = 0.531% kept HA VAL 73 - HD3 LYS+ 32 12.88 +/- 2.55 8.662% * 0.4195% (0.11 0.02 0.02) = 0.497% kept HA LYS+ 55 - HD3 LYS+ 32 17.46 +/- 4.11 3.606% * 0.8648% (0.22 0.02 0.02) = 0.427% kept HA LYS+ 78 - HD3 LYS+ 32 21.90 +/- 4.10 2.201% * 1.1989% (0.31 0.02 0.02) = 0.361% kept HA LYS+ 78 - HD3 LYS+ 60 24.66 +/- 4.87 1.041% * 2.2616% (0.59 0.02 0.02) = 0.322% kept HA VAL 73 - HD3 LYS+ 60 18.31 +/- 3.36 2.458% * 0.7915% (0.21 0.02 0.02) = 0.266% kept HA CYS 123 - HD3 LYS+ 32 22.03 +/- 8.09 6.415% * 0.2645% (0.07 0.02 0.02) = 0.232% kept HA THR 79 - HD3 LYS+ 60 24.88 +/- 4.94 1.756% * 0.4991% (0.13 0.02 0.02) = 0.120% kept HA SER 77 - HD3 LYS+ 60 23.22 +/- 4.72 1.244% * 0.7011% (0.18 0.02 0.02) = 0.119% kept HA SER 77 - HD3 LYS+ 32 20.32 +/- 3.76 1.949% * 0.3717% (0.10 0.02 0.02) = 0.099% HA CYS 123 - HD3 LYS+ 60 25.66 +/- 6.23 1.328% * 0.4991% (0.13 0.02 0.02) = 0.091% HA THR 79 - HD3 LYS+ 32 22.14 +/- 4.12 1.535% * 0.2645% (0.07 0.02 0.02) = 0.056% Distance limit 5.50 A violated in 7 structures by 1.33 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 2435 (3.10, 3.08, 28.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2436 (2.06, 2.10, 28.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2437 (2.05, 2.02, 29.04 ppm): 2 diagonal assignments: HB2 GLU- 45 - HB2 GLU- 45 (0.20) kept HB3 GLU- 45 - HB3 GLU- 45 (0.17) kept Peak 2440 (1.59, 1.58, 28.87 ppm): 2 diagonal assignments: HD3 LYS+ 60 - HD3 LYS+ 60 (0.33) kept HD3 LYS+ 32 - HD3 LYS+ 32 (0.20) kept Peak 2441 (8.27, 4.15, 70.06 ppm): 5 chemical-shift based assignments, quality = 0.0866, support = 2.47, residual support = 17.7: O HN THR 106 - HB THR 106 2.92 +/- 0.57 84.075% * 99.5702% (0.09 10.0 2.47 17.67) = 99.976% kept HN ASN 89 - HB THR 106 9.52 +/- 2.85 9.124% * 0.1747% (0.15 1.0 0.02 6.41) = 0.019% HN ASP- 115 - HB THR 106 15.01 +/- 4.04 1.473% * 0.1148% (0.10 1.0 0.02 0.02) = 0.002% HN ALA 91 - HB THR 106 10.08 +/- 2.56 4.583% * 0.0331% (0.03 1.0 0.02 0.02) = 0.002% HN ASP- 28 - HB THR 106 19.26 +/- 3.69 0.745% * 0.1071% (0.09 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2442 (7.87, 4.04, 70.02 ppm): 3 chemical-shift based assignments, quality = 0.366, support = 4.25, residual support = 20.4: O HN THR 38 - HB THR 38 2.58 +/- 0.38 94.934% * 99.8211% (0.37 10.0 4.25 20.45) = 99.996% kept HN LYS+ 44 - HB THR 38 9.60 +/- 1.71 4.144% * 0.0790% (0.29 1.0 0.02 0.02) = 0.003% HN LEU 90 - HB THR 38 16.59 +/- 5.00 0.922% * 0.0998% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2445 (4.36, 1.57, 28.63 ppm): 12 chemical-shift based assignments, quality = 0.205, support = 3.01, residual support = 19.7: HA LYS+ 60 - HD3 LYS+ 60 3.42 +/- 0.73 51.116% * 41.8219% (0.21 3.15 22.11) = 77.644% kept HB THR 61 - HD3 LYS+ 60 6.01 +/- 0.84 14.927% * 28.9796% (0.13 3.43 16.07) = 15.711% kept HA2 GLY 26 - HD3 LYS+ 60 11.64 +/- 4.76 12.319% * 7.4044% (0.32 0.37 0.02) = 3.313% kept HA1 GLY 26 - HD3 LYS+ 60 12.11 +/- 5.11 7.221% * 11.1628% (0.30 0.59 0.02) = 2.928% kept HA ASN 89 - HD3 LYS+ 60 18.29 +/- 4.64 0.598% * 8.0023% (0.26 0.49 0.50) = 0.174% kept HA ASN 57 - HD3 LYS+ 60 9.90 +/- 1.96 4.040% * 0.9940% (0.17 0.09 0.02) = 0.146% kept HA THR 38 - HD3 LYS+ 60 18.30 +/- 5.23 2.626% * 0.3141% (0.25 0.02 0.02) = 0.030% HA LYS+ 117 - HD3 LYS+ 60 19.69 +/- 4.82 1.290% * 0.4110% (0.33 0.02 0.02) = 0.019% HA TRP 51 - HD3 LYS+ 60 11.81 +/- 2.63 3.268% * 0.1269% (0.10 0.02 0.02) = 0.015% HA VAL 73 - HD3 LYS+ 60 18.31 +/- 3.36 0.555% * 0.4100% (0.32 0.02 0.02) = 0.008% HA ALA 37 - HD3 LYS+ 60 21.23 +/- 5.08 0.845% * 0.2327% (0.18 0.02 0.02) = 0.007% HA VAL 94 - HD3 LYS+ 60 19.48 +/- 4.18 1.195% * 0.1402% (0.11 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2450 (4.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2454 (4.03, 4.03, 70.09 ppm): 1 diagonal assignment: HB THR 38 - HB THR 38 (0.61) kept Peak 2460 (2.91, 1.57, 28.65 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.0, residual support = 21.9: O HE3 LYS+ 60 - HD3 LYS+ 60 2.56 +/- 0.28 89.324% * 91.0383% (0.28 10.0 1.00 22.11) = 99.091% kept HA1 GLY 58 - HD3 LYS+ 60 7.48 +/- 1.89 8.561% * 8.6727% (0.24 1.0 1.09 0.02) = 0.905% kept HG3 MET 97 - HD3 LYS+ 60 16.78 +/- 3.76 1.403% * 0.1637% (0.25 1.0 0.02 0.02) = 0.003% HB2 HIS+ 98 - HD3 LYS+ 60 15.37 +/- 3.86 0.712% * 0.1253% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2461 (2.91, 1.50, 28.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2462 (2.91, 1.17, 28.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (2.76, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2464 (2.18, 1.58, 28.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2465 (1.86, 1.58, 28.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2466 (1.63, 0.92, 28.65 ppm): 24 chemical-shift based assignments, quality = 0.42, support = 2.59, residual support = 21.4: HB2 LEU 67 - HG13 ILE 68 6.81 +/- 1.26 8.408% * 42.5295% (0.59 1.00 3.89 33.72) = 41.117% kept T HB3 MET 97 - HG13 ILE 68 6.90 +/- 2.73 11.969% * 15.8969% (0.18 10.00 0.47 0.40) = 21.878% kept HB2 LEU 67 - HG12 ILE 68 6.57 +/- 1.24 8.497% * 22.3505% (0.34 1.00 3.59 33.72) = 21.836% kept HB ILE 100 - HG13 ILE 68 8.85 +/- 4.25 8.992% * 7.1157% (0.59 1.00 0.65 0.29) = 7.357% kept HB ILE 100 - HG12 ILE 68 9.15 +/- 4.25 6.423% * 5.5539% (0.34 1.00 0.89 0.29) = 4.102% kept HB3 MET 97 - HG12 ILE 68 7.21 +/- 2.38 7.980% * 1.3800% (0.10 1.00 0.71 0.40) = 1.266% kept HB3 LEU 17 - HG13 ILE 68 8.48 +/- 2.38 5.170% * 1.4811% (0.17 1.00 0.48 0.02) = 0.881% kept HG12 ILE 101 - HG13 ILE 68 9.07 +/- 2.60 4.527% * 1.0779% (0.59 1.00 0.10 0.02) = 0.561% kept HD3 LYS+ 32 - HG13 ILE 68 9.14 +/- 2.93 7.088% * 0.5887% (0.12 1.00 0.27 0.02) = 0.480% kept HD3 LYS+ 32 - HG12 ILE 68 9.41 +/- 2.94 4.594% * 0.3350% (0.07 1.00 0.27 0.02) = 0.177% kept HB3 ARG+ 22 - HG12 ILE 68 10.86 +/- 2.30 2.145% * 0.4745% (0.13 1.00 0.20 0.02) = 0.117% kept HG12 ILE 101 - HG12 ILE 68 9.25 +/- 2.85 5.537% * 0.1244% (0.34 1.00 0.02 0.02) = 0.079% HB3 LEU 17 - HG12 ILE 68 8.35 +/- 2.85 9.143% * 0.0349% (0.09 1.00 0.02 0.02) = 0.037% HG LEU 23 - HG13 ILE 68 12.40 +/- 2.32 1.195% * 0.2206% (0.59 1.00 0.02 0.02) = 0.030% HB3 ARG+ 22 - HG13 ILE 68 10.89 +/- 2.14 2.821% * 0.0828% (0.22 1.00 0.02 0.02) = 0.027% HG LEU 23 - HG12 ILE 68 12.16 +/- 2.59 1.367% * 0.1255% (0.34 1.00 0.02 0.02) = 0.020% HG3 LYS+ 78 - HG13 ILE 68 16.76 +/- 2.62 0.598% * 0.1766% (0.48 1.00 0.02 0.02) = 0.012% HG3 LYS+ 78 - HG12 ILE 68 16.99 +/- 2.86 0.588% * 0.1005% (0.27 1.00 0.02 0.02) = 0.007% HG2 LYS+ 110 - HG13 ILE 68 18.49 +/- 3.28 0.325% * 0.0989% (0.27 1.00 0.02 0.02) = 0.004% HG3 LYS+ 110 - HG13 ILE 68 18.48 +/- 3.40 0.320% * 0.0907% (0.24 1.00 0.02 0.02) = 0.003% HG3 ARG+ 84 - HG13 ILE 68 14.48 +/- 2.40 0.836% * 0.0340% (0.09 1.00 0.02 0.02) = 0.003% HG2 LYS+ 110 - HG12 ILE 68 18.37 +/- 3.73 0.337% * 0.0563% (0.15 1.00 0.02 0.02) = 0.002% HG3 LYS+ 110 - HG12 ILE 68 18.34 +/- 3.87 0.336% * 0.0516% (0.14 1.00 0.02 0.02) = 0.002% HG3 ARG+ 84 - HG12 ILE 68 14.59 +/- 2.63 0.803% * 0.0194% (0.05 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2469 (1.57, 1.34, 28.44 ppm): 18 chemical-shift based assignments, quality = 0.724, support = 3.77, residual support = 28.8: O HB ILE 19 - HG13 ILE 19 2.75 +/- 0.31 38.320% * 96.9029% (0.73 10.0 3.79 28.91) = 99.480% kept HG LEU 17 - QB ALA 103 6.18 +/- 2.12 11.171% * 0.5848% (0.15 1.0 0.59 0.02) = 0.175% kept HB3 LEU 90 - QB ALA 103 6.78 +/- 2.16 11.683% * 0.5582% (0.10 1.0 0.87 0.02) = 0.175% kept HG LEU 17 - HG13 ILE 19 7.51 +/- 1.49 3.653% * 1.4091% (0.72 1.0 0.29 1.45) = 0.138% kept HB3 LYS+ 32 - QB ALA 103 11.03 +/- 3.96 9.440% * 0.0575% (0.07 1.0 0.12 0.02) = 0.015% HB3 LYS+ 32 - HG13 ILE 19 7.46 +/- 1.49 2.495% * 0.0472% (0.35 1.0 0.02 0.02) = 0.003% HB3 LEU 90 - HG13 ILE 19 12.45 +/- 3.97 1.862% * 0.0627% (0.47 1.0 0.02 0.02) = 0.003% HB ILE 19 - QB ALA 103 7.75 +/- 2.44 4.555% * 0.0197% (0.15 1.0 0.02 0.02) = 0.002% HG3 LYS+ 60 - HG13 ILE 19 14.69 +/- 4.26 0.762% * 0.0967% (0.72 1.0 0.02 0.02) = 0.002% HG13 ILE 29 - HG13 ILE 19 9.02 +/- 1.35 1.399% * 0.0510% (0.38 1.0 0.02 0.02) = 0.002% HD3 LYS+ 60 - HG13 ILE 19 13.83 +/- 3.86 0.724% * 0.0950% (0.71 1.0 0.02 0.02) = 0.002% HG13 ILE 29 - QB ALA 103 9.21 +/- 3.07 3.527% * 0.0104% (0.08 1.0 0.02 0.02) = 0.001% HB3 LEU 23 - QB ALA 103 9.67 +/- 3.59 6.582% * 0.0030% (0.02 1.0 0.02 0.02) = 0.001% HG3 LYS+ 60 - QB ALA 103 14.80 +/- 4.35 0.768% * 0.0197% (0.15 1.0 0.02 0.02) = 0.000% QG2 THR 24 - QB ALA 103 10.26 +/- 3.21 1.795% * 0.0081% (0.06 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HG13 ILE 19 14.37 +/- 1.95 0.309% * 0.0398% (0.30 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - QB ALA 103 14.43 +/- 3.49 0.526% * 0.0193% (0.14 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HG13 ILE 19 12.99 +/- 1.65 0.428% * 0.0150% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2470 (1.50, 1.49, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2471 (1.46, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2472 (1.42, 4.04, 70.00 ppm): 11 chemical-shift based assignments, quality = 0.33, support = 2.75, residual support = 19.1: O T QG2 THR 38 - HB THR 38 2.16 +/- 0.01 79.816% * 49.8322% (0.33 10.0 10.00 2.74 20.45) = 88.885% kept T QB ALA 37 - HB THR 38 4.67 +/- 0.63 9.972% * 49.8322% (0.33 1.0 10.00 2.80 7.89) = 11.105% kept QB ALA 42 - HB THR 38 6.77 +/- 1.21 5.458% * 0.0460% (0.30 1.0 1.00 0.02 2.07) = 0.006% HD3 LYS+ 44 - HB THR 38 12.36 +/- 2.88 1.824% * 0.0563% (0.37 1.0 1.00 0.02 0.02) = 0.002% HG LEU 90 - HB THR 38 17.34 +/- 6.30 1.219% * 0.0236% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HB THR 38 18.50 +/- 4.92 0.366% * 0.0280% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB THR 38 13.89 +/- 2.48 0.443% * 0.0221% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 14.09 +/- 2.90 0.540% * 0.0177% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB THR 38 21.79 +/- 4.91 0.151% * 0.0439% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB THR 38 20.22 +/- 3.57 0.143% * 0.0417% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB THR 38 25.28 +/- 4.17 0.069% * 0.0563% (0.37 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 2473 (1.42, 1.57, 28.60 ppm): 11 chemical-shift based assignments, quality = 0.106, support = 2.72, residual support = 21.9: O HB3 LYS+ 60 - HD3 LYS+ 60 2.61 +/- 0.40 69.028% * 93.6499% (0.11 10.0 2.74 22.11) = 99.032% kept QB ALA 42 - HD3 LYS+ 60 11.54 +/- 3.76 12.093% * 4.9427% (0.22 1.0 0.50 0.11) = 0.916% kept QG2 THR 38 - HD3 LYS+ 60 14.05 +/- 4.35 9.062% * 0.2103% (0.24 1.0 0.02 0.02) = 0.029% HD3 LYS+ 44 - HD3 LYS+ 60 12.12 +/- 4.25 2.367% * 0.2155% (0.24 1.0 0.02 0.02) = 0.008% HG3 LYS+ 55 - HD3 LYS+ 60 10.39 +/- 2.20 2.330% * 0.1474% (0.17 1.0 0.02 0.02) = 0.005% HG3 LYS+ 108 - HD3 LYS+ 60 25.40 +/- 8.89 1.184% * 0.2155% (0.24 1.0 0.02 0.02) = 0.004% HD3 LYS+ 20 - HD3 LYS+ 60 13.59 +/- 3.51 1.427% * 0.0855% (0.10 1.0 0.02 0.80) = 0.002% QB ALA 37 - HD3 LYS+ 60 18.31 +/- 4.33 0.520% * 0.2103% (0.24 1.0 0.02 0.02) = 0.002% HG LEU 90 - HD3 LYS+ 60 20.53 +/- 6.75 0.968% * 0.0777% (0.09 1.0 0.02 0.35) = 0.001% HG LEU 74 - HD3 LYS+ 60 15.75 +/- 3.70 0.681% * 0.0888% (0.10 1.0 0.02 0.02) = 0.001% HD3 LYS+ 113 - HD3 LYS+ 60 19.82 +/- 5.35 0.341% * 0.1565% (0.18 1.0 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2474 (1.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2475 (1.18, 1.49, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2476 (1.18, 1.17, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2477 (1.16, 1.58, 28.63 ppm): 8 chemical-shift based assignments, quality = 0.26, support = 0.989, residual support = 17.2: HG3 PRO 59 - HD3 LYS+ 60 5.07 +/- 2.54 51.433% * 93.3471% (0.26 1.00 17.30) = 99.011% kept HB3 LYS+ 66 - HD3 LYS+ 60 8.18 +/- 3.66 36.650% * 1.0800% (0.15 0.02 2.91) = 0.816% kept HG LEU 74 - HD3 LYS+ 60 15.75 +/- 3.70 1.358% * 1.8870% (0.26 0.02 0.02) = 0.053% HG3 LYS+ 32 - HD3 LYS+ 60 15.08 +/- 5.47 4.530% * 0.4247% (0.06 0.02 0.02) = 0.040% HB2 LEU 74 - HD3 LYS+ 60 16.64 +/- 3.85 1.162% * 1.1570% (0.16 0.02 0.02) = 0.028% QB ALA 33 - HD3 LYS+ 60 15.37 +/- 4.30 2.909% * 0.4247% (0.06 0.02 0.02) = 0.025% QG2 THR 106 - HD3 LYS+ 60 19.64 +/- 4.88 0.690% * 1.3852% (0.19 0.02 0.02) = 0.020% HD3 LYS+ 111 - HD3 LYS+ 60 22.88 +/- 7.14 1.268% * 0.2943% (0.04 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2478 (0.93, 1.58, 28.57 ppm): 11 chemical-shift based assignments, quality = 0.0995, support = 0.457, residual support = 0.364: QG2 VAL 62 - HD3 LYS+ 60 7.71 +/- 1.09 17.560% * 33.5263% (0.11 0.64 0.12) = 41.351% kept HG3 LYS+ 63 - HD3 LYS+ 60 8.04 +/- 1.96 20.687% * 11.7572% (0.08 0.30 1.78) = 17.083% kept QG2 ILE 29 - HD3 LYS+ 60 8.93 +/- 2.61 15.952% * 14.9451% (0.10 0.32 0.02) = 16.746% kept HG12 ILE 29 - HD3 LYS+ 60 11.12 +/- 3.25 9.933% * 23.5399% (0.11 0.43 0.02) = 16.423% kept QG2 VAL 99 - HD3 LYS+ 60 14.53 +/- 4.62 8.817% * 10.7827% (0.09 0.24 0.02) = 6.678% kept QD1 LEU 17 - HD3 LYS+ 60 13.99 +/- 4.60 6.220% * 1.3030% (0.13 0.02 0.02) = 0.569% kept HG12 ILE 68 - HD3 LYS+ 60 13.36 +/- 3.20 5.478% * 0.9461% (0.10 0.02 0.02) = 0.364% kept QG1 VAL 105 - HD3 LYS+ 60 17.97 +/- 5.25 3.795% * 1.3001% (0.13 0.02 0.02) = 0.346% kept QG2 VAL 73 - HD3 LYS+ 60 16.31 +/- 2.69 3.140% * 0.8429% (0.09 0.02 0.02) = 0.186% kept HG LEU 74 - HD3 LYS+ 60 15.75 +/- 3.70 2.918% * 0.8558% (0.09 0.02 0.02) = 0.175% kept HG13 ILE 68 - HD3 LYS+ 60 13.74 +/- 3.25 5.500% * 0.2010% (0.02 0.02 0.02) = 0.078% Distance limit 5.50 A violated in 2 structures by 0.59 A, kept. Not enough quality. Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 14 chemical-shift based assignments, quality = 0.325, support = 0.83, residual support = 0.642: QG1 VAL 40 - HB THR 38 4.71 +/- 0.93 34.183% * 17.1101% (0.13 1.27 1.33) = 46.355% kept HG13 ILE 68 - HB THR 38 10.10 +/- 2.60 8.315% * 31.7746% (0.53 0.59 0.02) = 20.939% kept QD1 LEU 67 - HB THR 38 10.63 +/- 2.85 9.134% * 22.4673% (0.52 0.42 0.11) = 16.265% kept QG1 VAL 47 - HB THR 38 11.45 +/- 2.89 8.044% * 18.1357% (0.51 0.35 0.02) = 11.562% kept QG2 VAL 47 - HB THR 38 12.10 +/- 3.58 8.919% * 4.9114% (0.16 0.29 0.02) = 3.472% kept QG2 VAL 87 - HB THR 38 15.96 +/- 5.21 4.674% * 1.0795% (0.52 0.02 0.02) = 0.400% kept QG2 VAL 73 - HB THR 38 12.47 +/- 3.28 5.313% * 0.6562% (0.32 0.02 0.02) = 0.276% kept QG2 VAL 99 - HB THR 38 14.22 +/- 3.68 4.051% * 0.6125% (0.30 0.02 0.02) = 0.197% kept QG2 VAL 105 - HB THR 38 15.59 +/- 3.24 1.557% * 1.0234% (0.50 0.02 0.02) = 0.126% kept QD1 LEU 17 - HB THR 38 11.31 +/- 3.29 8.453% * 0.1669% (0.08 0.02 0.02) = 0.112% kept QG1 VAL 122 - HB THR 38 19.84 +/- 6.80 2.629% * 0.4850% (0.24 0.02 0.02) = 0.101% kept HG LEU 74 - HB THR 38 13.89 +/- 2.48 2.051% * 0.6204% (0.30 0.02 0.02) = 0.101% kept QG1 VAL 80 - HB THR 38 18.95 +/- 4.37 1.057% * 0.6562% (0.32 0.02 0.02) = 0.055% QG2 VAL 125 - HB THR 38 23.38 +/- 7.37 1.620% * 0.3008% (0.15 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2480 (0.77, 1.78, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2481 (0.70, 1.58, 28.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2482 (0.62, 1.58, 28.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2483 (9.31, 1.62, 28.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2485 (4.99, 1.38, 28.44 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 1.83, residual support = 9.09: HA ILE 68 - HG13 ILE 19 4.82 +/- 2.06 71.452% * 99.2857% (0.54 1.83 9.03) = 99.713% kept HA PHE 34 - HG13 ILE 19 7.90 +/- 1.37 28.548% * 0.7143% (0.35 0.02 31.42) = 0.287% kept Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 2486 (4.99, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.402, support = 2.86, residual support = 39.8: O HA ILE 68 - HG13 ILE 68 2.96 +/- 0.61 43.476% * 49.7796% (0.41 10.0 2.94 39.87) = 53.291% kept O HA ILE 68 - HG12 ILE 68 3.12 +/- 0.62 39.318% * 47.2927% (0.39 10.0 2.78 39.87) = 45.787% kept HA ILE 68 - QD1 LEU 67 5.35 +/- 0.85 13.041% * 2.8658% (0.19 1.0 2.53 33.72) = 0.920% kept HA PHE 34 - HG13 ILE 68 9.58 +/- 1.46 1.352% * 0.0257% (0.21 1.0 0.02 0.02) = 0.001% HA PHE 34 - HG12 ILE 68 9.98 +/- 1.65 1.310% * 0.0244% (0.20 1.0 0.02 0.02) = 0.001% HA PHE 34 - QD1 LEU 67 10.57 +/- 2.10 1.504% * 0.0117% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2487 (4.51, 2.91, 28.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2491 (2.92, 2.91, 28.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2495 (1.67, 0.68, 28.31 ppm): 6 chemical-shift based assignments, quality = 0.494, support = 1.42, residual support = 4.9: T HD3 LYS+ 55 - HG12 ILE 19 16.49 +/- 3.02 7.262% * 87.4161% (0.68 10.00 0.68 1.18) = 57.802% kept HB3 MET 97 - HG12 ILE 19 7.10 +/- 4.32 41.582% * 10.4930% (0.22 1.00 2.56 10.61) = 39.731% kept HB VAL 99 - HG12 ILE 19 11.25 +/- 2.56 13.485% * 1.6099% (0.68 1.00 0.13 0.19) = 1.977% kept HB3 MET 126 - HG12 ILE 19 22.26 +/- 8.32 10.531% * 0.2720% (0.72 1.00 0.02 0.02) = 0.261% kept HG3 ARG+ 84 - HG12 ILE 19 14.65 +/- 2.66 9.544% * 0.1434% (0.38 1.00 0.02 0.02) = 0.125% kept HB3 ARG+ 22 - HG12 ILE 19 10.93 +/- 1.64 17.597% * 0.0656% (0.17 1.00 0.02 0.02) = 0.105% kept Distance limit 5.30 A violated in 8 structures by 1.23 A, kept. Peak 2497 (1.38, 0.92, 28.42 ppm): 36 chemical-shift based assignments, quality = 0.27, support = 2.37, residual support = 9.23: HG LEU 74 - HG13 ILE 68 6.21 +/- 2.42 4.937% * 17.9510% (0.27 3.73 15.13) = 19.823% kept HG13 ILE 19 - HG13 ILE 68 3.78 +/- 2.52 16.829% * 4.2344% (0.10 2.38 9.03) = 15.940% kept HG LEU 74 - HG12 ILE 68 6.28 +/- 2.64 5.480% * 10.6876% (0.23 2.59 15.13) = 13.102% kept HB2 LYS+ 20 - HG13 ILE 68 5.88 +/- 1.72 3.955% * 13.1054% (0.56 1.32 3.06) = 11.596% kept HG13 ILE 19 - HG12 ILE 68 4.34 +/- 2.50 11.934% * 4.1499% (0.09 2.72 9.03) = 11.078% kept HB3 LYS+ 20 - HG13 ILE 68 6.17 +/- 1.56 2.585% * 12.2177% (0.44 1.58 3.06) = 7.063% kept HB2 LYS+ 20 - HG12 ILE 68 6.29 +/- 1.70 2.529% * 12.3295% (0.48 1.45 3.06) = 6.974% kept HG LEU 74 - QD1 LEU 67 9.61 +/- 3.47 4.812% * 4.9733% (0.08 3.63 16.29) = 5.354% kept HB3 LYS+ 20 - HG12 ILE 68 6.53 +/- 1.68 1.847% * 6.7641% (0.37 1.02 3.06) = 2.794% kept HB2 LYS+ 20 - QD1 LEU 67 7.96 +/- 2.73 5.238% * 1.3808% (0.16 0.49 0.02) = 1.618% kept HD3 LYS+ 20 - HG13 ILE 68 7.65 +/- 1.55 1.606% * 3.7730% (0.44 0.49 3.06) = 1.356% kept HD3 LYS+ 20 - HG12 ILE 68 7.82 +/- 1.74 1.278% * 2.9698% (0.37 0.45 3.06) = 0.849% kept QG2 THR 39 - HG13 ILE 68 9.08 +/- 3.20 3.048% * 0.7510% (0.54 0.08 0.02) = 0.512% kept HB3 LYS+ 20 - QD1 LEU 67 7.88 +/- 2.76 2.822% * 0.7478% (0.12 0.34 0.02) = 0.472% kept QG2 THR 38 - HG13 ILE 68 7.44 +/- 2.48 1.642% * 0.6944% (0.13 0.31 0.02) = 0.255% kept QG2 THR 39 - QD1 LEU 67 7.60 +/- 2.85 1.986% * 0.5524% (0.15 0.20 0.02) = 0.245% kept QG2 THR 38 - QD1 LEU 67 7.77 +/- 2.19 1.798% * 0.5386% (0.04 0.84 0.11) = 0.217% kept QB ALA 42 - QD1 LEU 67 6.20 +/- 2.80 7.725% * 0.1225% (0.05 0.15 0.02) = 0.212% kept HG13 ILE 19 - QD1 LEU 67 7.43 +/- 2.01 1.319% * 0.6064% (0.03 1.20 0.02) = 0.179% kept QB ALA 42 - HG13 ILE 68 7.83 +/- 2.77 1.577% * 0.4750% (0.16 0.17 0.02) = 0.168% kept QG2 THR 39 - HG12 ILE 68 9.17 +/- 2.93 1.553% * 0.1646% (0.46 0.02 0.02) = 0.057% HD3 LYS+ 20 - QD1 LEU 67 8.81 +/- 3.29 4.195% * 0.0442% (0.12 0.02 0.02) = 0.041% QB ALA 42 - HG12 ILE 68 7.82 +/- 2.60 2.311% * 0.0484% (0.14 0.02 0.02) = 0.025% QG2 THR 38 - HG12 ILE 68 7.82 +/- 2.43 1.994% * 0.0387% (0.11 0.02 0.02) = 0.017% QB ALA 91 - HG12 ILE 68 9.43 +/- 3.06 1.300% * 0.0594% (0.17 0.02 0.02) = 0.017% QB ALA 91 - HG13 ILE 68 9.35 +/- 2.83 0.870% * 0.0692% (0.19 0.02 0.02) = 0.013% HG3 ARG+ 22 - HG13 ILE 68 11.96 +/- 2.02 0.499% * 0.0402% (0.11 0.02 0.02) = 0.004% HG2 LYS+ 78 - HG13 ILE 68 17.12 +/- 2.30 0.090% * 0.1625% (0.46 0.02 0.02) = 0.003% HG3 ARG+ 22 - HG12 ILE 68 12.00 +/- 2.12 0.409% * 0.0344% (0.10 0.02 0.02) = 0.003% QB ALA 37 - HG13 ILE 68 11.42 +/- 2.03 0.293% * 0.0452% (0.13 0.02 0.02) = 0.003% HG2 LYS+ 78 - HG12 ILE 68 17.33 +/- 2.53 0.080% * 0.1394% (0.39 0.02 0.02) = 0.003% QB ALA 37 - HG12 ILE 68 11.83 +/- 1.76 0.227% * 0.0387% (0.11 0.02 0.02) = 0.002% HG2 LYS+ 78 - QD1 LEU 67 18.12 +/- 3.98 0.179% * 0.0463% (0.13 0.02 0.02) = 0.002% QB ALA 91 - QD1 LEU 67 11.21 +/- 2.26 0.348% * 0.0197% (0.06 0.02 0.02) = 0.002% QB ALA 37 - QD1 LEU 67 11.41 +/- 2.27 0.355% * 0.0129% (0.04 0.02 0.02) = 0.001% HG3 ARG+ 22 - QD1 LEU 67 10.95 +/- 2.37 0.352% * 0.0114% (0.03 0.02 0.02) = 0.001% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2498 (0.91, 1.39, 28.32 ppm): 13 chemical-shift based assignments, quality = 0.232, support = 2.2, residual support = 6.53: HG13 ILE 68 - HG13 ILE 19 3.78 +/- 2.52 33.432% * 37.2043% (0.25 2.38 9.03) = 70.214% kept HG LEU 74 - HG13 ILE 19 7.47 +/- 2.55 9.803% * 28.2075% (0.17 2.63 0.99) = 15.609% kept QD1 LEU 67 - HG13 ILE 19 7.43 +/- 2.01 8.545% * 17.2689% (0.23 1.20 0.02) = 8.330% kept QD1 LEU 17 - HG13 ILE 19 6.98 +/- 2.03 16.819% * 2.2836% (0.11 0.34 1.45) = 2.168% kept QG2 VAL 73 - HG13 ILE 19 8.61 +/- 2.16 7.513% * 3.3720% (0.26 0.21 0.02) = 1.430% kept QG2 VAL 87 - HG13 ILE 19 11.54 +/- 3.53 4.640% * 3.2078% (0.24 0.21 0.02) = 0.840% kept QG1 VAL 47 - HG13 ILE 19 8.71 +/- 2.90 9.360% * 1.3697% (0.21 0.10 0.02) = 0.724% kept QG2 VAL 99 - HG13 ILE 19 10.04 +/- 1.97 1.706% * 6.4850% (0.25 0.42 0.19) = 0.624% kept QG2 VAL 105 - HG13 ILE 19 10.81 +/- 2.65 2.233% * 0.2473% (0.20 0.02 0.02) = 0.031% QG1 VAL 105 - HG13 ILE 19 12.26 +/- 2.82 1.687% * 0.1228% (0.10 0.02 0.02) = 0.012% QG1 VAL 80 - HG13 ILE 19 14.70 +/- 3.20 1.109% * 0.1111% (0.09 0.02 0.02) = 0.007% HG12 ILE 29 - HG13 ILE 19 8.74 +/- 1.51 2.114% * 0.0487% (0.04 0.02 0.02) = 0.006% QG1 VAL 122 - HG13 ILE 19 16.53 +/- 5.03 1.039% * 0.0713% (0.06 0.02 0.02) = 0.004% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2499 (0.92, 0.92, 28.38 ppm): 3 diagonal assignments: HG13 ILE 68 - HG13 ILE 68 (0.26) kept HG12 ILE 68 - HG12 ILE 68 (0.14) kept QD1 LEU 67 - QD1 LEU 67 (0.09) kept Peak 2500 (0.73, 0.92, 28.40 ppm): 21 chemical-shift based assignments, quality = 0.509, support = 4.47, residual support = 39.6: O QD1 ILE 68 - HG13 ILE 68 2.14 +/- 0.01 26.619% * 52.4412% (0.57 10.0 4.88 39.87) = 55.789% kept O QD1 ILE 68 - HG12 ILE 68 2.14 +/- 0.01 26.607% * 40.5868% (0.44 10.0 3.97 39.87) = 43.159% kept HG LEU 74 - HG13 ILE 68 6.21 +/- 2.42 4.781% * 1.6692% (0.10 1.0 3.73 15.13) = 0.319% kept QD1 ILE 68 - QD1 LEU 67 5.47 +/- 1.11 2.468% * 3.1271% (0.20 1.0 3.43 33.72) = 0.308% kept HG LEU 74 - HG12 ILE 68 6.28 +/- 2.64 7.606% * 0.8970% (0.08 1.0 2.59 15.13) = 0.273% kept HG LEU 74 - QD1 LEU 67 9.61 +/- 3.47 3.191% * 0.5650% (0.03 1.0 3.63 16.29) = 0.072% QG2 ILE 48 - QD1 LEU 67 5.18 +/- 1.53 3.896% * 0.4178% (0.09 1.0 1.02 16.13) = 0.065% QG2 ILE 101 - HG13 ILE 68 8.41 +/- 2.25 5.436% * 0.0179% (0.19 1.0 0.02 0.02) = 0.004% QG2 VAL 40 - QD1 LEU 67 7.62 +/- 3.09 4.206% * 0.0164% (0.18 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - HG13 ILE 68 8.97 +/- 2.36 0.687% * 0.0471% (0.51 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - QD1 LEU 67 6.12 +/- 1.08 1.623% * 0.0159% (0.17 1.0 0.02 8.63) = 0.001% QG2 VAL 40 - HG12 ILE 68 9.45 +/- 2.14 0.576% * 0.0365% (0.40 1.0 0.02 0.02) = 0.001% HG3 LYS+ 44 - HG12 ILE 68 9.67 +/- 2.58 2.926% * 0.0071% (0.08 1.0 0.02 6.78) = 0.001% QG2 ILE 48 - HG13 ILE 68 8.79 +/- 2.01 0.776% * 0.0236% (0.26 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HG12 ILE 68 8.56 +/- 2.45 1.294% * 0.0139% (0.15 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HG12 ILE 68 8.55 +/- 1.94 0.876% * 0.0182% (0.20 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HG12 ILE 68 10.01 +/- 1.72 0.363% * 0.0353% (0.38 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HG13 ILE 68 10.25 +/- 1.05 0.273% * 0.0456% (0.49 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - QD1 LEU 67 6.79 +/- 3.10 3.428% * 0.0032% (0.03 1.0 0.02 3.03) = 0.000% HG3 LYS+ 44 - HG13 ILE 68 9.44 +/- 2.37 0.994% * 0.0092% (0.10 1.0 0.02 6.78) = 0.000% QG2 ILE 101 - QD1 LEU 67 9.76 +/- 3.13 1.374% * 0.0062% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2501 (0.71, 3.92, 69.55 ppm): 10 chemical-shift based assignments, quality = 0.2, support = 1.84, residual support = 6.47: QD1 ILE 19 - HB THR 96 6.61 +/- 3.54 25.100% * 35.8956% (0.22 1.96 5.85) = 46.437% kept QG2 VAL 94 - HB THR 96 5.11 +/- 1.38 26.602% * 26.6927% (0.19 1.74 8.02) = 36.598% kept HG12 ILE 19 - HB THR 96 8.63 +/- 4.08 9.569% * 28.1402% (0.17 2.02 5.85) = 13.879% kept HG LEU 74 - HB THR 96 9.69 +/- 2.88 6.843% * 4.5218% (0.07 0.81 0.32) = 1.595% kept QD1 ILE 68 - HB THR 96 7.05 +/- 2.71 14.252% * 1.2506% (0.15 0.10 0.02) = 0.919% kept HG LEU 67 - HB THR 96 12.85 +/- 4.27 4.749% * 0.7326% (0.45 0.02 0.02) = 0.179% kept QG2 ILE 101 - HB THR 96 10.55 +/- 2.19 4.156% * 0.8097% (0.49 0.02 0.02) = 0.173% kept QG2 VAL 40 - HB THR 96 12.28 +/- 3.73 7.182% * 0.4298% (0.26 0.02 0.02) = 0.159% kept QG2 ILE 48 - HB THR 96 13.51 +/- 2.73 1.057% * 0.7728% (0.47 0.02 0.02) = 0.042% HG2 PRO 59 - HB THR 96 19.91 +/- 5.09 0.489% * 0.7541% (0.46 0.02 0.02) = 0.019% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 2502 (0.68, 1.68, 28.25 ppm): 8 chemical-shift based assignments, quality = 0.507, support = 0.541, residual support = 0.694: HG2 PRO 59 - HD3 LYS+ 55 8.78 +/- 3.30 19.577% * 11.8440% (0.30 0.41 0.02) = 35.983% kept QD1 ILE 19 - HD3 LYS+ 55 14.15 +/- 2.52 5.198% * 41.6355% (0.63 0.70 1.18) = 33.582% kept HG12 ILE 19 - HD3 LYS+ 55 16.49 +/- 3.02 3.425% * 43.1893% (0.66 0.68 1.18) = 22.953% kept QG1 VAL 62 - HD3 LYS+ 55 7.15 +/- 4.89 31.072% * 1.0316% (0.54 0.02 0.40) = 4.974% kept HG LEU 67 - HD3 LYS+ 55 12.31 +/- 4.15 11.049% * 0.6271% (0.33 0.02 0.02) = 1.075% kept QG2 VAL 94 - HD3 LYS+ 55 16.77 +/- 3.53 3.166% * 1.2433% (0.65 0.02 0.02) = 0.611% kept QG2 ILE 48 - HD3 LYS+ 55 8.18 +/- 2.43 18.132% * 0.1743% (0.09 0.02 0.02) = 0.491% kept QG2 ILE 101 - HD3 LYS+ 55 16.16 +/- 3.84 8.381% * 0.2549% (0.13 0.02 0.02) = 0.332% kept Distance limit 5.02 A violated in 4 structures by 0.58 A, kept. Peak 2503 (0.69, 0.68, 28.19 ppm): 1 diagonal assignment: HG12 ILE 19 - HG12 ILE 19 (0.41) kept Peak 2504 (0.29, 1.63, 28.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2505 (0.01, 0.68, 28.20 ppm): 1 chemical-shift based assignment, quality = 0.39, support = 4.47, residual support = 28.9: O QG2 ILE 19 - HG12 ILE 19 2.89 +/- 0.37 100.000% *100.0000% (0.39 10.0 4.47 28.91) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.94, 3.92, 69.46 ppm): 5 chemical-shift based assignments, quality = 0.283, support = 3.2, residual support = 9.21: O HN THR 96 - HB THR 96 3.00 +/- 0.31 58.836% * 96.4955% (0.29 10.0 3.23 9.32) = 97.948% kept HN MET 97 - HB THR 96 3.86 +/- 0.79 36.050% * 3.2891% (0.12 1.0 1.64 4.17) = 2.046% kept HN PHE 21 - HB THR 96 12.78 +/- 3.36 2.189% * 0.0971% (0.29 1.0 0.02 0.02) = 0.004% HN ARG+ 22 - HB THR 96 14.43 +/- 3.27 1.026% * 0.0940% (0.28 1.0 0.02 0.02) = 0.002% HN LEU 17 - HB THR 96 11.77 +/- 3.28 1.899% * 0.0243% (0.07 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2507 (7.08, 4.39, 69.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2508 (4.83, 3.92, 69.48 ppm): 3 chemical-shift based assignments, quality = 0.281, support = 0.674, residual support = 4.12: HA MET 97 - HB THR 96 5.02 +/- 0.55 74.574% * 90.6547% (0.28 0.68 4.17) = 98.886% kept HA ASN 89 - HB THR 96 12.85 +/- 2.45 5.850% * 7.7800% (0.07 0.24 0.02) = 0.666% kept HA GLU- 107 - HB THR 96 18.47 +/- 5.17 19.575% * 1.5653% (0.17 0.02 0.02) = 0.448% kept Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 2509 (4.48, 1.22, 28.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2511 (3.92, 3.92, 69.47 ppm): 1 diagonal assignment: HB THR 96 - HB THR 96 (0.31) kept Peak 2522 (1.65, 0.80, 27.97 ppm): 20 chemical-shift based assignments, quality = 0.148, support = 5.15, residual support = 43.3: O HB2 LEU 67 - QD2 LEU 67 2.71 +/- 0.46 30.568% * 68.2293% (0.14 10.0 5.63 46.58) = 89.491% kept O HB ILE 100 - HG12 ILE 100 2.57 +/- 0.28 34.552% * 5.0503% (0.02 10.0 1.23 21.07) = 7.487% kept HB3 MET 97 - QD2 LEU 67 8.78 +/- 2.81 2.660% * 13.8138% (0.87 1.0 0.65 0.02) = 1.577% kept HB3 ARG+ 22 - QD2 LEU 67 10.11 +/- 2.65 2.569% * 9.1004% (0.83 1.0 0.45 0.02) = 1.003% kept HB VAL 99 - HG12 ILE 100 6.25 +/- 1.26 5.331% * 0.9432% (0.02 1.0 2.03 11.68) = 0.216% kept HB3 MET 97 - HG12 ILE 100 8.41 +/- 2.46 2.511% * 1.5875% (0.10 1.0 0.62 0.43) = 0.171% kept HG LEU 23 - QD2 LEU 67 10.82 +/- 2.91 3.946% * 0.0875% (0.18 1.0 0.02 0.02) = 0.015% HD3 LYS+ 55 - QD2 LEU 67 11.04 +/- 3.51 2.177% * 0.0774% (0.16 1.0 0.02 0.02) = 0.007% HG3 ARG+ 84 - QD2 LEU 67 15.28 +/- 3.14 0.359% * 0.4383% (0.90 1.0 0.02 0.02) = 0.007% HB ILE 100 - QD2 LEU 67 10.05 +/- 3.86 1.736% * 0.0682% (0.14 1.0 0.02 0.02) = 0.005% HB3 ARG+ 22 - HG12 ILE 100 8.73 +/- 2.27 2.269% * 0.0490% (0.10 1.0 0.02 0.02) = 0.005% HG3 ARG+ 84 - HG12 ILE 100 12.81 +/- 4.43 2.034% * 0.0526% (0.11 1.0 0.02 0.02) = 0.005% HG12 ILE 101 - QD2 LEU 67 10.58 +/- 3.70 1.511% * 0.0682% (0.14 1.0 0.02 0.02) = 0.004% HB VAL 99 - QD2 LEU 67 11.27 +/- 3.42 0.941% * 0.0774% (0.16 1.0 0.02 0.02) = 0.003% HB3 MET 126 - QD2 LEU 67 21.11 +/- 5.76 0.154% * 0.2861% (0.58 1.0 0.02 0.02) = 0.002% HG12 ILE 101 - HG12 ILE 100 6.99 +/- 1.58 3.152% * 0.0082% (0.02 1.0 0.02 12.40) = 0.001% HB2 LEU 67 - HG12 ILE 100 11.44 +/- 4.27 1.765% * 0.0082% (0.02 1.0 0.02 0.02) = 0.001% HG LEU 23 - HG12 ILE 100 10.77 +/- 2.79 1.085% * 0.0105% (0.02 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HG12 ILE 100 22.43 +/- 8.09 0.284% * 0.0344% (0.07 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG12 ILE 100 17.89 +/- 4.66 0.397% * 0.0093% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2523 (1.40, 1.22, 28.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2524 (1.23, 1.40, 27.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2525 (1.22, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2526 (1.21, 0.80, 27.93 ppm): 4 chemical-shift based assignments, quality = 0.757, support = 4.5, residual support = 18.1: T HG LEU 74 - QD2 LEU 67 8.65 +/- 3.19 18.296% * 93.0607% (0.84 10.00 4.59 16.29) = 86.696% kept HB ILE 68 - QD2 LEU 67 4.12 +/- 0.85 45.956% * 4.6263% (0.20 1.00 4.10 33.72) = 10.825% kept HG LEU 74 - HG12 ILE 100 7.06 +/- 2.56 22.521% * 1.9460% (0.10 1.00 3.37 15.22) = 2.231% kept T HB ILE 68 - HG12 ILE 100 9.83 +/- 4.14 13.227% * 0.3671% (0.03 10.00 0.26 0.29) = 0.247% kept Distance limit 5.02 A violated in 0 structures by 0.01 A, kept. Peak 2527 (0.84, 1.40, 27.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2528 (0.83, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2529 (0.81, 0.81, 27.87 ppm): 1 diagonal assignment: QD2 LEU 67 - QD2 LEU 67 (0.99) kept Peak 2530 (0.48, 0.81, 27.90 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 1.55, residual support = 20.9: QG2 ILE 68 - QD2 LEU 67 3.79 +/- 0.97 55.420% * 47.7910% (0.13 2.51 33.72) = 53.227% kept QD2 LEU 43 - QD2 LEU 67 5.22 +/- 2.55 44.580% * 52.2090% (0.80 0.46 6.36) = 46.773% kept Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 2531 (-0.04, 0.81, 27.84 ppm): 2 chemical-shift based assignments, quality = 0.53, support = 1.26, residual support = 16.3: QD1 LEU 74 - QD2 LEU 67 7.28 +/- 2.53 47.053% * 97.4646% (0.55 1.27 16.29) = 97.156% kept QD1 LEU 74 - HG12 ILE 100 6.88 +/- 2.38 52.947% * 2.5354% (0.02 0.75 15.22) = 2.844% kept Distance limit 5.50 A violated in 6 structures by 0.84 A, kept. Peak 2532 (8.47, 0.72, 27.60 ppm): 10 chemical-shift based assignments, quality = 0.0405, support = 6.95, residual support = 87.8: HN LEU 74 - HG LEU 74 3.63 +/- 0.70 57.274% * 57.2871% (0.04 7.57 104.55) = 82.588% kept HN GLU- 18 - HG LEU 74 7.24 +/- 2.66 23.184% * 28.0537% (0.04 4.27 9.11) = 16.371% kept HN GLY 92 - HG LEU 74 10.17 +/- 2.87 4.274% * 5.1938% (0.06 0.44 0.02) = 0.559% kept HN GLU- 107 - HG LEU 74 13.37 +/- 2.81 1.989% * 2.8282% (0.07 0.23 0.02) = 0.142% kept HN GLU- 18 - HG2 PRO 59 15.96 +/- 5.14 4.658% * 0.7253% (0.20 0.02 0.02) = 0.085% HN GLY 92 - HG2 PRO 59 20.45 +/- 6.80 2.433% * 1.3041% (0.36 0.02 0.02) = 0.080% HN LYS+ 113 - HG LEU 74 13.00 +/- 2.99 2.564% * 1.0918% (0.06 0.09 0.02) = 0.070% HN GLU- 107 - HG2 PRO 59 22.84 +/- 6.37 1.209% * 1.3756% (0.38 0.02 0.02) = 0.042% HN LYS+ 113 - HG2 PRO 59 18.54 +/- 4.33 0.993% * 1.3041% (0.36 0.02 0.02) = 0.033% HN LEU 74 - HG2 PRO 59 18.47 +/- 4.59 1.421% * 0.8362% (0.23 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2533 (4.47, 2.05, 27.61 ppm): 24 chemical-shift based assignments, quality = 0.245, support = 4.87, residual support = 27.2: O HA PRO 86 - HG3 PRO 86 3.97 +/- 0.02 29.971% * 83.9566% (0.25 10.0 4.92 29.00) = 92.012% kept HA ASN 89 - HG3 PRO 86 5.53 +/- 1.26 15.153% * 14.1124% (0.19 1.0 4.40 6.76) = 7.820% kept HA ALA 103 - HG3 PRO 86 6.56 +/- 2.35 15.182% * 0.0928% (0.28 1.0 0.02 0.02) = 0.052% HA ILE 101 - HG3 PRO 86 9.68 +/- 3.50 7.910% * 0.0730% (0.22 1.0 0.02 0.02) = 0.021% HA ILE 100 - HG3 PRO 86 11.99 +/- 3.46 5.772% * 0.0768% (0.23 1.0 0.02 0.02) = 0.016% HA GLU- 50 - HG3 ARG+ 53 8.87 +/- 1.60 3.991% * 0.0913% (0.27 1.0 0.02 0.02) = 0.013% HA CYS 123 - HG3 ARG+ 53 22.67 +/- 9.07 4.183% * 0.0714% (0.21 1.0 0.02 0.02) = 0.011% HA ILE 101 - HG3 ARG+ 53 18.56 +/- 5.18 1.616% * 0.1261% (0.38 1.0 0.02 0.02) = 0.007% HA ALA 103 - HG3 ARG+ 53 17.96 +/- 5.75 0.930% * 0.1603% (0.48 1.0 0.02 0.02) = 0.005% HA ASN 76 - HG3 PRO 86 12.57 +/- 3.51 2.165% * 0.0610% (0.18 1.0 0.02 0.02) = 0.005% HA VAL 73 - HG3 ARG+ 53 21.46 +/- 5.04 1.266% * 0.0995% (0.30 1.0 0.02 0.02) = 0.005% HA GLU- 50 - HG3 PRO 86 15.59 +/- 4.99 2.263% * 0.0529% (0.16 1.0 0.02 0.02) = 0.004% HA ILE 100 - HG3 ARG+ 53 18.55 +/- 4.38 0.748% * 0.1327% (0.40 1.0 0.02 0.02) = 0.004% HA PRO 86 - HG3 ARG+ 53 18.33 +/- 5.22 0.672% * 0.1450% (0.43 1.0 0.02 0.02) = 0.004% HA VAL 73 - HG3 PRO 86 11.13 +/- 2.32 1.615% * 0.0576% (0.17 1.0 0.02 0.02) = 0.003% HA LYS+ 32 - HG3 ARG+ 53 19.30 +/- 3.74 0.579% * 0.1557% (0.46 1.0 0.02 0.02) = 0.003% HA LYS+ 32 - HG3 PRO 86 15.00 +/- 3.51 0.933% * 0.0901% (0.27 1.0 0.02 0.02) = 0.003% HA ASN 76 - HG3 ARG+ 53 23.97 +/- 5.92 0.729% * 0.1053% (0.31 1.0 0.02 0.02) = 0.003% HA ASN 89 - HG3 ARG+ 53 18.63 +/- 5.35 0.585% * 0.1108% (0.33 1.0 0.02 0.02) = 0.002% HA CYS 123 - HG3 PRO 86 14.90 +/- 3.84 1.022% * 0.0413% (0.12 1.0 0.02 0.02) = 0.002% HA VAL 99 - HG3 PRO 86 14.33 +/- 3.25 0.924% * 0.0377% (0.11 1.0 0.02 0.02) = 0.001% HA SER 77 - HG3 ARG+ 53 25.79 +/- 6.63 0.587% * 0.0536% (0.16 1.0 0.02 0.02) = 0.001% HA SER 77 - HG3 PRO 86 15.04 +/- 3.64 0.867% * 0.0310% (0.09 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG3 ARG+ 53 20.49 +/- 3.76 0.336% * 0.0652% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2534 (4.29, 1.77, 27.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2535 (4.30, 1.68, 27.61 ppm): 12 chemical-shift based assignments, quality = 0.461, support = 1.93, residual support = 3.35: HA ASN 89 - HG3 ARG+ 84 9.39 +/- 1.65 10.165% * 60.8991% (0.55 2.96 3.34) = 52.809% kept HA THR 106 - HG3 ARG+ 84 10.74 +/- 4.86 18.303% * 12.1901% (0.41 0.79 0.47) = 19.033% kept HA SER 85 - HG3 ARG+ 84 5.55 +/- 0.91 29.351% * 5.0102% (0.13 1.05 11.86) = 12.545% kept HA VAL 73 - HG3 ARG+ 84 10.89 +/- 2.64 10.513% * 12.5806% (0.51 0.65 0.02) = 11.283% kept HA LEU 90 - HG3 ARG+ 84 11.12 +/- 2.33 5.537% * 7.5273% (0.51 0.39 0.02) = 3.555% kept HA PRO 104 - HG3 ARG+ 84 9.61 +/- 2.60 8.715% * 0.4758% (0.63 0.02 0.02) = 0.354% kept HA PRO 112 - HG3 ARG+ 84 12.52 +/- 4.39 8.597% * 0.2526% (0.33 0.02 0.27) = 0.185% kept HA ALA 91 - HG3 ARG+ 84 12.13 +/- 2.44 3.768% * 0.4160% (0.14 0.08 0.02) = 0.134% kept HA ILE 29 - HG3 ARG+ 84 16.07 +/- 3.76 2.544% * 0.3844% (0.51 0.02 0.02) = 0.083% HA VAL 65 - HG3 ARG+ 84 22.05 +/- 5.10 1.086% * 0.0741% (0.10 0.02 0.02) = 0.007% HA PRO 52 - HG3 ARG+ 84 22.70 +/- 5.19 0.769% * 0.0950% (0.13 0.02 0.02) = 0.006% HD3 PRO 59 - HG3 ARG+ 84 21.89 +/- 4.80 0.651% * 0.0950% (0.13 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 2536 (3.90, 2.14, 27.77 ppm): 13 chemical-shift based assignments, quality = 0.426, support = 5.3, residual support = 54.8: HA ASN 89 - HG2 PRO 104 2.70 +/- 0.97 47.971% * 97.8999% (0.43 5.31 54.93) = 99.844% kept HD2 PRO 86 - HG2 PRO 104 5.92 +/- 1.75 14.538% * 0.2224% (0.26 0.02 0.02) = 0.069% HB2 SER 85 - HG2 PRO 104 5.10 +/- 1.27 16.215% * 0.0777% (0.09 0.02 0.02) = 0.027% HA LEU 74 - HG2 PRO 104 7.00 +/- 3.00 10.512% * 0.0777% (0.09 0.02 7.06) = 0.017% HB2 SER 77 - HG2 PRO 104 12.76 +/- 2.77 1.582% * 0.3280% (0.38 0.02 0.02) = 0.011% HD2 PRO 116 - HG2 PRO 104 10.53 +/- 2.75 2.660% * 0.1912% (0.22 0.02 0.02) = 0.011% HA THR 96 - HG2 PRO 104 11.44 +/- 2.06 1.194% * 0.3001% (0.35 0.02 0.02) = 0.008% HB3 SER 77 - HG2 PRO 104 12.10 +/- 2.80 1.443% * 0.1565% (0.18 0.02 0.02) = 0.005% HA VAL 125 - HG2 PRO 104 19.89 +/- 5.92 0.775% * 0.1615% (0.19 0.02 0.02) = 0.003% HB THR 96 - HG2 PRO 104 11.90 +/- 2.52 0.912% * 0.0979% (0.11 0.02 0.02) = 0.002% HB3 CYS 121 - HG2 PRO 104 13.87 +/- 5.11 1.649% * 0.0532% (0.06 0.02 0.35) = 0.002% HA LYS+ 44 - HG2 PRO 104 15.85 +/- 2.41 0.277% * 0.3139% (0.36 0.02 0.02) = 0.002% HA ILE 48 - HG2 PRO 104 17.16 +/- 3.27 0.271% * 0.1200% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2537 (3.84, 2.02, 27.60 ppm): 18 chemical-shift based assignments, quality = 0.165, support = 4.3, residual support = 26.8: O T HD3 PRO 86 - HG3 PRO 86 2.36 +/- 0.18 35.127% * 23.9417% (0.14 10.0 10.00 5.61 29.00) = 47.106% kept O HD3 PRO 86 - HG2 PRO 86 2.81 +/- 0.17 20.491% * 36.3019% (0.21 10.0 1.00 3.37 29.00) = 41.665% kept T HB3 SER 88 - HG3 PRO 86 5.08 +/- 0.92 4.593% * 13.6453% (0.08 1.0 10.00 2.18 2.56) = 3.510% kept T HD3 PRO 116 - HG2 PRO 86 5.20 +/- 1.40 8.622% * 6.3799% (0.07 1.0 10.00 1.05 16.25) = 3.081% kept HA ASN 89 - HG3 PRO 86 5.53 +/- 1.26 6.855% * 5.0804% (0.14 1.0 1.00 4.40 6.76) = 1.951% kept HA ASN 89 - HG2 PRO 86 6.39 +/- 1.39 3.340% * 5.0607% (0.20 1.0 1.00 2.89 6.76) = 0.947% kept T HD3 PRO 116 - HG3 PRO 86 5.35 +/- 0.96 3.936% * 4.2077% (0.05 1.0 10.00 1.05 16.25) = 0.928% kept HA VAL 87 - HG3 PRO 86 5.22 +/- 0.31 3.178% * 1.7195% (0.06 1.0 1.00 3.23 19.61) = 0.306% kept HA VAL 87 - HG2 PRO 86 6.38 +/- 0.32 1.780% * 1.3506% (0.09 1.0 1.00 1.67 19.61) = 0.135% kept HB2 SER 85 - HG3 PRO 86 5.01 +/- 0.79 4.431% * 0.5345% (0.03 1.0 1.00 2.35 2.64) = 0.133% kept HB2 SER 85 - HG2 PRO 86 5.39 +/- 0.80 3.574% * 0.5943% (0.04 1.0 1.00 1.73 2.64) = 0.119% kept HB3 SER 88 - HG2 PRO 86 6.45 +/- 0.79 1.946% * 1.0820% (0.12 1.0 1.00 1.05 2.56) = 0.118% kept HA2 GLY 92 - HG2 PRO 86 12.32 +/- 2.69 0.974% * 0.0191% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 92 - HG3 PRO 86 11.84 +/- 2.17 0.571% * 0.0126% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HG2 PRO 86 16.72 +/- 2.73 0.137% * 0.0215% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 86 16.88 +/- 3.06 0.131% * 0.0206% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 PRO 86 16.30 +/- 2.76 0.171% * 0.0142% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG3 PRO 86 16.47 +/- 3.04 0.140% * 0.0136% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2538 (3.61, 1.99, 27.56 ppm): 6 chemical-shift based assignments, quality = 0.229, support = 6.11, residual support = 53.5: HA ASN 89 - HG3 PRO 104 3.06 +/- 0.60 70.488% * 85.1199% (0.23 6.22 54.93) = 96.983% kept HA ASN 89 - HG2 PRO 86 6.39 +/- 1.39 13.263% * 13.8393% (0.08 2.89 6.76) = 2.967% kept HD2 PRO 112 - HG2 PRO 86 9.25 +/- 2.92 11.688% * 0.1328% (0.11 0.02 0.02) = 0.025% HD2 PRO 112 - HG3 PRO 104 12.54 +/- 2.43 2.898% * 0.3798% (0.32 0.02 0.02) = 0.018% HA ILE 48 - HG3 PRO 104 16.70 +/- 3.18 0.807% * 0.3914% (0.33 0.02 0.02) = 0.005% HA ILE 48 - HG2 PRO 86 16.88 +/- 3.06 0.855% * 0.1368% (0.12 0.02 0.02) = 0.002% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2539 (3.61, 1.93, 27.60 ppm): 5 chemical-shift based assignments, quality = 0.366, support = 1.0, residual support = 8.0: O HD2 PRO 112 - HG2 PRO 112 2.67 +/- 0.27 92.990% * 99.3468% (0.37 10.0 1.00 8.00) = 99.988% kept HA ASN 89 - HG2 PRO 112 10.83 +/- 2.83 3.339% * 0.2080% (0.38 1.0 0.02 0.02) = 0.008% HD2 PRO 104 - HG2 PRO 112 11.04 +/- 2.58 2.701% * 0.0976% (0.18 1.0 0.02 0.02) = 0.003% HA ILE 48 - HG2 PRO 112 18.64 +/- 2.63 0.398% * 0.2934% (0.54 1.0 0.02 0.02) = 0.001% HD2 PRO 31 - HG2 PRO 112 16.46 +/- 3.14 0.572% * 0.0542% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2540 (3.29, 1.46, 27.64 ppm): 8 chemical-shift based assignments, quality = 0.0712, support = 3.01, residual support = 30.5: HA ASN 89 - HG LEU 90 6.60 +/- 0.52 36.887% * 46.9337% (0.07 1.00 3.47 37.73) = 79.019% kept HA ASN 89 - HG LEU 74 8.10 +/- 2.64 28.817% * 8.9277% (0.02 1.00 1.91 5.77) = 11.742% kept HA LEU 23 - HG LEU 90 17.56 +/- 4.66 3.969% * 30.3210% (0.23 1.00 0.65 0.56) = 5.493% kept HA LEU 23 - HG LEU 74 12.76 +/- 2.73 7.342% * 7.8265% (0.08 1.00 0.48 0.02) = 2.623% kept T HE3 LYS+ 63 - HG LEU 74 20.33 +/- 4.26 2.752% * 3.5340% (0.09 10.00 0.02 0.02) = 0.444% kept HD3 ARG+ 53 - HG LEU 90 20.02 +/- 6.83 7.429% * 1.0648% (0.26 1.00 0.02 0.02) = 0.361% kept HE3 LYS+ 63 - HG LEU 90 25.09 +/- 7.04 3.462% * 1.0253% (0.25 1.00 0.02 0.02) = 0.162% kept HD3 ARG+ 53 - HG LEU 74 18.77 +/- 4.31 9.342% * 0.3670% (0.09 1.00 0.02 0.02) = 0.156% kept Distance limit 5.50 A violated in 1 structures by 0.51 A, kept. Peak 2542 (3.18, 1.66, 27.58 ppm): 10 chemical-shift based assignments, quality = 0.906, support = 1.86, residual support = 35.3: O HD3 ARG+ 84 - HG3 ARG+ 84 2.46 +/- 0.20 85.677% * 97.5696% (0.91 10.0 1.86 35.35) = 99.878% kept HA ASN 89 - HG3 ARG+ 84 9.39 +/- 1.65 4.432% * 2.2743% (0.13 1.0 2.96 3.34) = 0.120% kept HD3 ARG+ 84 - HG12 ILE 101 10.66 +/- 2.58 2.320% * 0.0170% (0.15 1.0 0.02 0.02) = 0.000% HB3 PHE 34 - HG3 ARG+ 84 18.88 +/- 2.85 0.272% * 0.0763% (0.66 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG12 ILE 101 9.04 +/- 2.09 5.421% * 0.0025% (0.02 1.0 0.02 3.15) = 0.000% HB3 PHE 34 - HG12 ILE 101 14.37 +/- 2.50 0.623% * 0.0124% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 21.33 +/- 5.22 0.291% * 0.0218% (0.19 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 ARG+ 84 20.68 +/- 3.31 0.209% * 0.0194% (0.17 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG12 ILE 101 17.58 +/- 4.17 0.442% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HG12 ILE 101 16.83 +/- 2.18 0.313% * 0.0032% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2546 (2.58, 2.14, 27.70 ppm): 3 chemical-shift based assignments, quality = 0.355, support = 0.02, residual support = 0.248: HA1 GLY 58 - HG2 PRO 104 18.19 +/- 5.80 34.904% * 37.8364% (0.40 0.02 0.57) = 41.647% kept HB2 PHE 34 - HG2 PRO 104 14.49 +/- 3.17 43.905% * 23.4693% (0.25 0.02 0.02) = 32.495% kept HB3 ASP- 36 - HG2 PRO 104 18.99 +/- 3.80 21.191% * 38.6943% (0.41 0.02 0.02) = 25.858% kept Distance limit 5.50 A violated in 20 structures by 6.72 A, eliminated. Peak unassigned. Peak 2547 (2.58, 2.08, 27.66 ppm): 6 chemical-shift based assignments, quality = 0.704, support = 0.02, residual support = 0.02: HA1 GLY 58 - HG3 ARG+ 53 10.02 +/- 2.84 42.588% * 34.1863% (0.77 0.02 0.02) = 76.295% kept HB2 PHE 34 - HG3 ARG+ 53 21.51 +/- 4.11 8.333% * 22.6008% (0.51 0.02 0.02) = 9.869% kept HB3 ASP- 36 - HG3 ARG+ 53 26.36 +/- 5.09 4.028% * 34.9161% (0.79 0.02 0.02) = 7.370% kept HA1 GLY 58 - HG3 PRO 86 16.64 +/- 4.98 20.434% * 3.0930% (0.07 0.02 0.02) = 3.312% kept HB2 PHE 34 - HG3 PRO 86 16.99 +/- 3.96 15.779% * 2.0448% (0.05 0.02 0.02) = 1.691% kept HB3 ASP- 36 - HG3 PRO 86 21.56 +/- 5.35 8.839% * 3.1590% (0.07 0.02 0.02) = 1.463% kept Distance limit 5.50 A violated in 16 structures by 3.77 A, eliminated. Peak unassigned. Peak 2551 (2.30, 2.02, 27.54 ppm): 10 chemical-shift based assignments, quality = 0.0973, support = 5.27, residual support = 29.0: O HB2 PRO 86 - HG3 PRO 86 2.40 +/- 0.22 29.690% * 25.5459% (0.10 10.0 1.00 4.47 29.00) = 31.007% kept O HB3 PRO 86 - HG2 PRO 86 2.39 +/- 0.20 29.717% * 23.3764% (0.09 10.0 1.00 5.44 29.00) = 28.399% kept O HB2 PRO 86 - HG2 PRO 86 2.73 +/- 0.18 20.245% * 32.1922% (0.12 10.0 1.00 5.75 29.00) = 26.643% kept O HB3 PRO 86 - HG3 PRO 86 2.86 +/- 0.23 18.394% * 18.5501% (0.07 10.0 1.00 5.79 29.00) = 13.949% kept T HG3 GLU- 64 - HG3 PRO 86 20.96 +/- 2.97 0.054% * 0.2606% (0.10 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 58 - HG2 PRO 86 17.10 +/- 4.81 0.368% * 0.0174% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HG2 PRO 86 10.35 +/- 1.73 0.738% * 0.0060% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 PRO 86 16.64 +/- 4.98 0.312% * 0.0138% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HG3 PRO 86 10.98 +/- 1.36 0.430% * 0.0047% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG2 PRO 86 21.45 +/- 3.30 0.052% * 0.0328% (0.12 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 2557 (2.04, 1.63, 27.60 ppm): 30 chemical-shift based assignments, quality = 0.462, support = 2.5, residual support = 8.32: HB3 GLU- 75 - HG12 ILE 101 4.51 +/- 1.56 20.506% * 30.0885% (0.48 1.00 3.64 13.23) = 62.713% kept T HB3 LYS+ 110 - HG3 ARG+ 84 12.22 +/- 5.56 6.047% * 44.9463% (0.45 10.00 0.59 0.02) = 27.624% kept HB3 GLU- 107 - HG3 ARG+ 84 13.11 +/- 5.70 8.867% * 3.6389% (0.41 1.00 0.52 0.02) = 3.280% kept HG3 PRO 86 - HG3 ARG+ 84 8.80 +/- 1.50 3.414% * 5.6443% (0.45 1.00 0.74 0.40) = 1.958% kept HB3 PRO 112 - HG3 ARG+ 84 12.10 +/- 4.50 5.032% * 1.9568% (0.16 1.00 0.74 0.27) = 1.001% kept T HB2 LYS+ 44 - HG12 ILE 101 14.47 +/- 4.15 6.324% * 1.3984% (0.41 10.00 0.02 0.02) = 0.899% kept HB2 PRO 112 - HG3 ARG+ 84 12.27 +/- 4.06 3.663% * 2.3454% (0.19 1.00 0.73 0.27) = 0.873% kept HB3 GLU- 75 - HG3 ARG+ 84 10.54 +/- 2.42 2.087% * 3.9798% (0.28 1.00 0.82 0.02) = 0.844% kept T HB3 LYS+ 110 - HG12 ILE 101 15.32 +/- 3.82 0.868% * 2.6053% (0.76 10.00 0.02 0.02) = 0.230% kept HG3 PRO 86 - HG12 ILE 101 10.53 +/- 3.36 5.654% * 0.2605% (0.76 1.00 0.02 0.02) = 0.150% kept HB2 GLU- 45 - HG12 ILE 101 16.03 +/- 4.61 3.227% * 0.2128% (0.62 1.00 0.02 0.02) = 0.070% HB2 PRO 112 - HG12 ILE 101 13.55 +/- 3.88 5.601% * 0.1093% (0.32 1.00 0.02 0.02) = 0.062% HB3 GLU- 45 - HG12 ILE 101 15.62 +/- 4.16 2.304% * 0.2031% (0.60 1.00 0.02 0.02) = 0.048% HB2 GLU- 18 - HG3 ARG+ 84 12.81 +/- 3.09 1.377% * 0.2572% (0.07 1.00 0.21 0.02) = 0.036% HG2 PRO 116 - HG12 ILE 101 11.70 +/- 3.45 3.648% * 0.0820% (0.24 1.00 0.02 0.02) = 0.030% HB3 PRO 31 - HG12 ILE 101 10.94 +/- 2.97 2.140% * 0.1398% (0.41 1.00 0.02 0.02) = 0.030% HB2 GLU- 18 - HG12 ILE 101 9.99 +/- 2.95 6.459% * 0.0410% (0.12 1.00 0.02 1.53) = 0.027% T HB2 LYS+ 44 - HG3 ARG+ 84 20.71 +/- 3.58 0.270% * 0.8182% (0.24 10.00 0.02 0.02) = 0.022% HB VAL 62 - HG12 ILE 101 18.45 +/- 4.97 0.642% * 0.2605% (0.76 1.00 0.02 0.02) = 0.017% HG3 ARG+ 53 - HG12 ILE 101 19.56 +/- 5.71 3.301% * 0.0465% (0.14 1.00 0.02 0.02) = 0.016% HB3 GLU- 107 - HG12 ILE 101 15.52 +/- 2.68 0.634% * 0.2384% (0.70 1.00 0.02 0.02) = 0.015% HB3 PRO 112 - HG12 ILE 101 13.47 +/- 3.94 1.487% * 0.0907% (0.27 1.00 0.02 0.02) = 0.014% HG2 GLU- 64 - HG12 ILE 101 19.00 +/- 5.10 2.007% * 0.0526% (0.15 1.00 0.02 0.02) = 0.011% HG2 PRO 116 - HG3 ARG+ 84 9.97 +/- 2.66 2.188% * 0.0480% (0.14 1.00 0.02 0.02) = 0.011% HB3 PRO 31 - HG3 ARG+ 84 16.03 +/- 3.81 0.689% * 0.0818% (0.24 1.00 0.02 0.02) = 0.006% HB2 GLU- 45 - HG3 ARG+ 84 21.26 +/- 4.77 0.395% * 0.1245% (0.36 1.00 0.02 0.02) = 0.005% HB3 GLU- 45 - HG3 ARG+ 84 20.99 +/- 4.60 0.345% * 0.1188% (0.35 1.00 0.02 0.02) = 0.004% HB VAL 62 - HG3 ARG+ 84 23.88 +/- 4.57 0.222% * 0.1524% (0.45 1.00 0.02 0.02) = 0.003% HG3 ARG+ 53 - HG3 ARG+ 84 22.72 +/- 5.93 0.427% * 0.0272% (0.08 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HG3 ARG+ 84 24.42 +/- 4.69 0.175% * 0.0308% (0.09 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 2558 (2.03, 1.30, 27.57 ppm): 32 chemical-shift based assignments, quality = 0.218, support = 2.42, residual support = 5.84: HB3 GLU- 75 - HG LEU 74 5.57 +/- 1.04 8.023% * 10.5268% (0.23 1.00 4.82 16.58) = 25.313% kept T HB VAL 105 - HG LEU 74 10.00 +/- 3.83 3.960% * 17.0635% (0.09 10.00 2.68 3.47) = 20.253% kept T HB2 LYS+ 44 - HG LEU 74 12.72 +/- 3.41 1.636% * 34.0864% (0.29 10.00 1.22 1.29) = 16.710% kept T HG3 PRO 86 - HG LEU 74 10.34 +/- 3.19 3.391% * 9.5145% (0.35 10.00 0.29 0.02) = 9.669% kept T HB3 PRO 31 - HG LEU 74 8.64 +/- 2.58 4.155% * 6.4001% (0.29 10.00 0.23 0.02) = 7.969% kept HB2 GLU- 18 - HG LEU 74 8.07 +/- 2.35 5.026% * 3.9763% (0.11 1.00 3.73 9.11) = 5.990% kept HB2 GLU- 45 - HG LEU 74 13.88 +/- 4.58 3.418% * 3.8003% (0.24 1.00 1.63 1.23) = 3.892% kept HB3 GLU- 45 - HG LEU 74 13.45 +/- 4.30 1.600% * 6.5553% (0.37 1.00 1.85 1.23) = 3.143% kept HB VAL 105 - QB ALA 103 5.89 +/- 0.98 6.127% * 1.1623% (0.07 1.00 1.69 2.00) = 2.134% kept HB2 GLU- 18 - QB ALA 103 6.59 +/- 2.89 8.787% * 0.6065% (0.09 1.00 0.70 2.98) = 1.597% kept HG2 PRO 116 - QB ALA 103 6.95 +/- 2.27 4.199% * 0.7240% (0.16 1.00 0.48 0.19) = 0.911% kept HB3 GLU- 75 - QB ALA 103 8.84 +/- 1.86 2.888% * 0.6824% (0.18 1.00 0.39 0.02) = 0.591% kept HG2 PRO 116 - HG LEU 74 11.86 +/- 2.79 1.052% * 1.0968% (0.19 1.00 0.59 0.15) = 0.346% kept HB3 GLU- 107 - QB ALA 103 8.95 +/- 2.30 3.706% * 0.2913% (0.32 1.00 0.09 0.02) = 0.324% kept HB3 PRO 112 - QB ALA 103 8.13 +/- 1.90 3.951% * 0.1377% (0.17 1.00 0.08 0.02) = 0.163% kept HG3 PRO 86 - QB ALA 103 5.29 +/- 1.77 9.542% * 0.0537% (0.28 1.00 0.02 0.02) = 0.154% kept HB2 PRO 112 - QB ALA 103 8.23 +/- 2.12 3.133% * 0.1587% (0.20 1.00 0.08 0.02) = 0.149% kept T HB3 LYS+ 110 - HG LEU 74 15.15 +/- 3.55 0.547% * 0.7597% (0.40 10.00 0.02 0.02) = 0.124% kept HB3 LYS+ 110 - QB ALA 103 8.70 +/- 2.52 5.488% * 0.0614% (0.32 1.00 0.02 0.02) = 0.101% kept T HG2 PRO 86 - HG LEU 74 10.42 +/- 3.28 2.630% * 0.1183% (0.06 10.00 0.02 0.02) = 0.093% HB3 GLU- 107 - HG LEU 74 15.06 +/- 3.23 0.352% * 0.8626% (0.40 1.00 0.23 0.02) = 0.091% HB2 PRO 112 - HG LEU 74 13.53 +/- 3.41 1.016% * 0.2149% (0.24 1.00 0.09 0.02) = 0.065% T HB VAL 62 - HG LEU 74 16.78 +/- 3.74 0.287% * 0.6648% (0.35 10.00 0.02 0.02) = 0.057% HB3 PRO 31 - QB ALA 103 9.36 +/- 2.84 3.537% * 0.0450% (0.23 1.00 0.02 0.02) = 0.048% HB3 PRO 112 - HG LEU 74 13.42 +/- 3.60 0.784% * 0.1864% (0.21 1.00 0.09 0.02) = 0.044% HG2 PRO 86 - QB ALA 103 5.76 +/- 1.95 7.208% * 0.0096% (0.05 1.00 0.02 0.02) = 0.021% HB3 GLU- 45 - QB ALA 103 12.88 +/- 2.97 1.027% * 0.0572% (0.30 1.00 0.02 0.02) = 0.018% HB2 GLU- 45 - QB ALA 103 13.16 +/- 2.98 0.863% * 0.0376% (0.20 1.00 0.02 0.02) = 0.010% HB2 LYS+ 44 - QB ALA 103 12.72 +/- 2.22 0.607% * 0.0450% (0.23 1.00 0.02 0.02) = 0.008% HB VAL 62 - QB ALA 103 15.17 +/- 2.52 0.452% * 0.0537% (0.28 1.00 0.02 0.02) = 0.007% HG2 GLU- 64 - HG LEU 74 17.37 +/- 3.57 0.278% * 0.0261% (0.14 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - QB ALA 103 16.13 +/- 2.86 0.334% * 0.0211% (0.11 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2568 (2.01, 2.01, 27.51 ppm): 1 diagonal assignment: HG2 PRO 86 - HG2 PRO 86 (0.12) kept Peak 2569 (1.85, 1.46, 27.62 ppm): 16 chemical-shift based assignments, quality = 0.105, support = 2.53, residual support = 3.69: T HB3 LYS+ 72 - HG LEU 74 6.23 +/- 1.75 18.462% * 52.5917% (0.10 10.00 2.37 3.19) = 69.818% kept HB2 PRO 104 - HG LEU 74 8.24 +/- 2.88 13.119% * 13.6676% (0.10 1.00 5.33 7.06) = 12.894% kept T HB2 LYS+ 66 - HG LEU 74 12.52 +/- 4.53 7.099% * 23.0930% (0.10 10.00 0.88 0.34) = 11.789% kept HB2 PRO 104 - HG LEU 90 8.59 +/- 1.51 8.071% * 4.3601% (0.23 1.00 0.75 0.11) = 2.530% kept HB VAL 73 - HG LEU 74 7.06 +/- 1.05 11.882% * 2.6859% (0.03 1.00 3.13 21.97) = 2.295% kept T HB3 PRO 59 - HG LEU 74 17.08 +/- 4.80 4.166% * 0.4644% (0.09 10.00 0.02 0.02) = 0.139% kept T HB3 PRO 59 - HG LEU 90 20.81 +/- 7.50 1.263% * 1.0520% (0.21 10.00 0.02 0.02) = 0.096% T HB2 PRO 59 - HG LEU 90 20.73 +/- 7.10 1.405% * 0.8148% (0.16 10.00 0.02 0.02) = 0.082% HG3 PRO 112 - HG LEU 74 13.36 +/- 3.58 5.314% * 0.2147% (0.09 1.00 0.09 0.02) = 0.082% HB3 LYS+ 72 - HG LEU 90 11.76 +/- 4.23 7.789% * 0.1191% (0.24 1.00 0.02 0.02) = 0.067% T HB2 PRO 59 - HG LEU 74 16.72 +/- 4.16 2.498% * 0.3597% (0.07 10.00 0.02 0.02) = 0.065% HB2 LYS+ 66 - HG LEU 90 17.92 +/- 5.68 6.711% * 0.1191% (0.24 1.00 0.02 0.02) = 0.057% HD3 LYS+ 117 - HG LEU 74 14.75 +/- 3.48 1.840% * 0.2857% (0.02 1.00 0.46 0.02) = 0.038% HG3 PRO 112 - HG LEU 90 12.28 +/- 3.82 4.317% * 0.1052% (0.21 1.00 0.02 0.02) = 0.033% HB VAL 73 - HG LEU 90 11.95 +/- 3.61 3.736% * 0.0389% (0.08 1.00 0.02 0.02) = 0.010% HD3 LYS+ 117 - HG LEU 90 14.66 +/- 3.75 2.328% * 0.0280% (0.06 1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.17 A, kept. Not enough quality. Peak unassigned. Peak 2570 (1.73, 2.03, 27.51 ppm): 12 chemical-shift based assignments, quality = 0.0339, support = 0.568, residual support = 0.329: T HB2 ARG+ 84 - HG3 PRO 86 8.50 +/- 1.23 15.295% * 61.1684% (0.02 10.00 0.62 0.40) = 74.664% kept HB3 GLU- 50 - HG3 PRO 86 15.41 +/- 5.57 7.035% * 25.4577% (0.12 1.00 0.40 0.02) = 14.292% kept HB2 ARG+ 84 - HG2 PRO 86 7.85 +/- 1.47 19.990% * 3.6797% (0.01 1.00 0.74 0.40) = 5.870% kept HB VAL 94 - HG2 PRO 86 11.19 +/- 2.83 11.255% * 2.0883% (0.01 1.00 0.29 0.02) = 1.876% kept HB3 GLU- 50 - HG3 ARG+ 53 9.39 +/- 1.90 13.559% * 1.3903% (0.13 1.00 0.02 0.02) = 1.504% kept HB ILE 48 - HG3 ARG+ 53 12.35 +/- 1.88 5.408% * 1.1847% (0.11 1.00 0.02 0.02) = 0.511% kept HB3 GLU- 50 - HG2 PRO 86 15.83 +/- 5.61 8.071% * 0.6298% (0.06 1.00 0.02 0.02) = 0.406% kept HB ILE 48 - HG3 PRO 86 16.43 +/- 2.95 3.329% * 1.0740% (0.10 1.00 0.02 0.02) = 0.285% kept HB VAL 94 - HG3 PRO 86 10.81 +/- 2.47 11.146% * 0.2863% (0.03 1.00 0.02 0.02) = 0.255% kept T HB2 ARG+ 84 - HG3 ARG+ 53 22.32 +/- 6.21 1.108% * 2.1884% (0.02 10.00 0.02 0.02) = 0.194% kept HB ILE 48 - HG2 PRO 86 16.85 +/- 2.83 2.715% * 0.5367% (0.05 1.00 0.02 0.02) = 0.116% kept HB VAL 94 - HG3 ARG+ 53 21.91 +/- 4.74 1.088% * 0.3158% (0.03 1.00 0.02 0.02) = 0.027% Distance limit 4.67 A violated in 8 structures by 1.44 A, kept. Not enough quality. Peak unassigned. Peak 2571 (1.67, 1.46, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.081, support = 2.49, residual support = 3.35: T HB3 MET 97 - HG LEU 74 6.86 +/- 2.17 21.986% * 22.9610% (0.05 10.00 4.04 5.49) = 43.109% kept T HG3 ARG+ 84 - HG LEU 74 10.83 +/- 2.28 9.169% * 31.1188% (0.08 10.00 1.82 2.43) = 24.366% kept T HB3 ARG+ 22 - HG LEU 74 10.38 +/- 2.55 11.778% * 9.6323% (0.05 10.00 0.99 0.13) = 9.688% kept T HG3 ARG+ 84 - HG LEU 90 12.54 +/- 2.89 5.910% * 18.9029% (0.22 10.00 0.40 0.02) = 9.539% kept T HB3 MET 126 - HG LEU 74 21.10 +/- 9.02 10.615% * 6.4891% (0.11 10.00 0.28 0.02) = 5.882% kept HB VAL 99 - HG LEU 74 7.89 +/- 2.19 17.551% * 3.8496% (0.07 1.00 2.52 6.44) = 5.770% kept T HB3 ARG+ 22 - HG LEU 90 17.16 +/- 4.36 3.041% * 5.4870% (0.13 10.00 0.21 0.02) = 1.425% kept T HB3 MET 126 - HG LEU 90 21.38 +/- 5.97 1.016% * 1.2978% (0.30 10.00 0.02 0.02) = 0.113% kept HD3 LYS+ 55 - HG LEU 90 19.62 +/- 6.71 7.519% * 0.0840% (0.20 1.00 0.02 0.02) = 0.054% HB3 MET 97 - HG LEU 90 14.97 +/- 3.34 4.852% * 0.0632% (0.15 1.00 0.02 0.02) = 0.026% HB VAL 99 - HG LEU 90 16.74 +/- 3.38 2.486% * 0.0840% (0.20 1.00 0.02 0.02) = 0.018% HD3 LYS+ 55 - HG LEU 74 18.23 +/- 3.65 4.077% * 0.0305% (0.07 1.00 0.02 0.02) = 0.011% Distance limit 4.44 A violated in 7 structures by 1.03 A, kept. Not enough quality. Peak unassigned. Peak 2572 (1.63, 1.28, 27.62 ppm): 22 chemical-shift based assignments, quality = 0.281, support = 5.1, residual support = 16.6: T HB ILE 100 - HG LEU 74 6.61 +/- 2.59 12.904% * 48.7308% (0.31 10.00 5.20 15.22) = 58.051% kept HG12 ILE 101 - HG LEU 74 4.45 +/- 0.97 15.677% * 13.2699% (0.31 1.00 5.45 28.18) = 19.205% kept HB2 LEU 67 - HG LEU 74 10.37 +/- 4.15 8.597% * 14.2864% (0.31 1.00 5.86 16.29) = 11.339% kept T HB3 MET 97 - HG LEU 74 6.86 +/- 2.17 7.094% * 12.1511% (0.08 10.00 4.04 5.49) = 7.958% kept T HB3 ARG+ 22 - HG LEU 74 10.38 +/- 2.55 2.303% * 7.4706% (0.09 10.00 0.99 0.13) = 1.589% kept HB3 LEU 17 - HG LEU 74 8.62 +/- 3.32 6.945% * 2.0494% (0.10 1.00 2.47 5.70) = 1.314% kept HB3 LEU 17 - QB ALA 103 6.38 +/- 2.49 12.244% * 0.1805% (0.04 1.00 0.59 0.02) = 0.204% kept HG LEU 23 - HG LEU 74 11.76 +/- 2.85 1.460% * 1.1746% (0.30 1.00 0.49 0.02) = 0.158% kept HB3 ARG+ 22 - QB ALA 103 9.57 +/- 2.52 2.983% * 0.3537% (0.03 1.00 1.29 0.02) = 0.097% HG12 ILE 101 - QB ALA 103 7.01 +/- 1.57 4.348% * 0.1335% (0.11 1.00 0.15 1.39) = 0.054% HG LEU 23 - QB ALA 103 9.14 +/- 3.46 5.470% * 0.0177% (0.11 1.00 0.02 0.02) = 0.009% HB ILE 100 - QB ALA 103 8.58 +/- 1.66 3.303% * 0.0178% (0.11 1.00 0.02 0.02) = 0.005% HG3 LYS+ 110 - QB ALA 103 9.15 +/- 2.77 4.129% * 0.0087% (0.05 1.00 0.02 0.02) = 0.003% HG3 LYS+ 78 - HG LEU 74 12.83 +/- 2.17 0.789% * 0.0423% (0.27 1.00 0.02 0.02) = 0.003% HG2 LYS+ 110 - QB ALA 103 9.19 +/- 2.37 2.170% * 0.0094% (0.06 1.00 0.02 0.02) = 0.002% HB2 LEU 67 - QB ALA 103 11.07 +/- 1.76 0.992% * 0.0178% (0.11 1.00 0.02 0.02) = 0.002% HD3 LYS+ 32 - QB ALA 103 11.61 +/- 3.62 3.898% * 0.0044% (0.03 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - QB ALA 103 12.74 +/- 2.73 0.956% * 0.0155% (0.10 1.00 0.02 0.02) = 0.001% HB3 MET 97 - QB ALA 103 9.81 +/- 2.19 2.363% * 0.0044% (0.03 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HG LEU 74 15.82 +/- 3.50 0.369% * 0.0256% (0.16 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - HG LEU 74 15.75 +/- 3.45 0.363% * 0.0237% (0.15 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HG LEU 74 12.79 +/- 1.96 0.644% * 0.0122% (0.08 1.00 0.02 0.02) = 0.001% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.61, 0.91, 27.80 ppm): 10 chemical-shift based assignments, quality = 0.229, support = 4.54, residual support = 46.5: O HB2 LEU 67 - QD1 LEU 67 2.53 +/- 0.40 67.970% * 97.8680% (0.23 10.0 4.55 46.58) = 99.767% kept HB ILE 100 - QD1 LEU 67 10.51 +/- 4.01 9.970% * 1.3815% (0.23 1.0 0.28 0.02) = 0.207% kept HB3 LEU 17 - QD1 LEU 67 10.24 +/- 3.45 4.410% * 0.0979% (0.23 1.0 0.02 0.02) = 0.006% HG12 ILE 101 - QD1 LEU 67 11.28 +/- 3.90 4.374% * 0.0979% (0.23 1.0 0.02 0.02) = 0.006% HD3 LYS+ 32 - QD1 LEU 67 9.28 +/- 2.38 4.120% * 0.0828% (0.19 1.0 0.02 0.42) = 0.005% HG LEU 23 - QD1 LEU 67 10.70 +/- 2.55 2.238% * 0.0880% (0.21 1.0 0.02 0.02) = 0.003% HB3 LYS+ 32 - QD1 LEU 67 9.26 +/- 2.60 4.941% * 0.0253% (0.06 1.0 0.02 0.42) = 0.002% HG3 LYS+ 78 - QD1 LEU 67 17.86 +/- 4.14 0.885% * 0.1255% (0.29 1.0 0.02 0.02) = 0.002% HG3 LYS+ 110 - QD1 LEU 67 18.17 +/- 3.83 0.593% * 0.1148% (0.27 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 LEU 67 18.18 +/- 3.66 0.499% * 0.1182% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.50, 2.03, 27.52 ppm): 21 chemical-shift based assignments, quality = 0.0744, support = 0.586, residual support = 0.0764: T HG LEU 74 - HG3 PRO 86 10.34 +/- 3.19 10.766% * 22.7234% (0.03 10.00 0.29 0.02) = 35.254% kept HB2 LYS+ 72 - HG3 PRO 86 12.07 +/- 3.42 6.620% * 35.3266% (0.12 1.00 0.93 0.13) = 33.702% kept HG3 LYS+ 72 - HG2 PRO 86 13.29 +/- 3.95 5.789% * 16.6246% (0.06 1.00 0.93 0.13) = 13.870% kept HD3 LYS+ 108 - HG3 PRO 86 14.34 +/- 4.39 4.916% * 13.1380% (0.12 1.00 0.34 0.02) = 9.307% kept HB2 LYS+ 72 - HG2 PRO 86 12.49 +/- 3.49 5.234% * 5.2974% (0.06 1.00 0.28 0.13) = 3.996% kept T HG LEU 74 - HG2 PRO 86 10.42 +/- 3.28 10.173% * 0.7934% (0.01 10.00 0.02 0.02) = 1.163% kept HG3 LYS+ 72 - HG3 PRO 86 12.86 +/- 3.82 5.528% * 0.7165% (0.12 1.00 0.02 0.13) = 0.571% kept HD3 LYS+ 108 - HG2 PRO 86 14.28 +/- 4.55 8.035% * 0.3878% (0.06 1.00 0.02 0.02) = 0.449% kept QB ALA 70 - HG3 PRO 86 13.48 +/- 3.10 5.774% * 0.3191% (0.05 1.00 0.02 0.02) = 0.265% kept HB2 LYS+ 72 - HG3 ARG+ 53 21.15 +/- 5.37 1.618% * 0.8125% (0.13 1.00 0.02 0.02) = 0.189% kept HD3 LYS+ 108 - HG3 ARG+ 53 24.70 +/- 7.10 1.431% * 0.8289% (0.13 1.00 0.02 0.02) = 0.171% kept HG LEU 43 - HG3 PRO 86 16.38 +/- 3.53 2.210% * 0.5021% (0.08 1.00 0.02 0.02) = 0.160% kept HG LEU 43 - HG3 ARG+ 53 17.26 +/- 3.49 2.056% * 0.5362% (0.09 1.00 0.02 0.02) = 0.159% kept HG3 LYS+ 72 - HG3 ARG+ 53 21.73 +/- 5.38 1.403% * 0.7652% (0.12 1.00 0.02 0.02) = 0.155% kept HG LEU 74 - HG3 ARG+ 53 18.92 +/- 4.93 5.711% * 0.1696% (0.03 1.00 0.02 0.02) = 0.140% kept QG2 VAL 80 - HG3 PRO 86 11.85 +/- 2.19 5.980% * 0.1198% (0.02 1.00 0.02 0.02) = 0.103% kept QB ALA 70 - HG2 PRO 86 13.96 +/- 3.03 4.151% * 0.1594% (0.03 1.00 0.02 0.02) = 0.095% QB ALA 70 - HG3 ARG+ 53 18.34 +/- 4.03 1.833% * 0.3408% (0.05 1.00 0.02 0.02) = 0.090% HG LEU 43 - HG2 PRO 86 16.84 +/- 3.53 1.864% * 0.2509% (0.04 1.00 0.02 0.02) = 0.067% QG2 VAL 80 - HG2 PRO 86 11.37 +/- 2.12 7.244% * 0.0598% (0.01 1.00 0.02 0.02) = 0.062% QG2 VAL 80 - HG3 ARG+ 53 22.14 +/- 5.09 1.663% * 0.1279% (0.02 1.00 0.02 0.02) = 0.031% Distance limit 5.25 A violated in 10 structures by 1.56 A, kept. Not enough quality. Peak unassigned. Peak 2575 (1.46, 1.68, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.212, support = 0.02, residual support = 1.19: T HG LEU 74 - HG3 ARG+ 84 10.83 +/- 2.28 35.909% * 37.9965% (0.18 10.00 0.02 2.43) = 48.674% kept T HG LEU 90 - HG3 ARG+ 84 12.54 +/- 2.89 28.497% * 41.2951% (0.20 10.00 0.02 0.02) = 41.980% kept HB3 LEU 67 - HG3 ARG+ 84 18.24 +/- 3.97 12.938% * 12.3507% (0.59 1.00 0.02 0.02) = 5.700% kept QB ALA 70 - HG3 ARG+ 84 14.70 +/- 2.06 15.796% * 5.0214% (0.24 1.00 0.02 0.02) = 2.830% kept HB3 LYS+ 60 - HG3 ARG+ 84 22.35 +/- 4.64 6.860% * 3.3362% (0.16 1.00 0.02 0.02) = 0.816% kept Distance limit 4.51 A violated in 20 structures by 4.77 A, eliminated. Peak unassigned. Peak 2576 (1.44, 0.81, 27.73 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2578 (1.17, 1.45, 27.52 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.21) kept Peak 2579 (0.92, 2.03, 27.57 ppm): 30 chemical-shift based assignments, quality = 0.0839, support = 4.1, residual support = 17.6: QG2 VAL 87 - HG3 PRO 86 3.88 +/- 0.72 20.769% * 45.9656% (0.09 4.81 19.61) = 70.129% kept QG2 VAL 87 - HG2 PRO 86 4.90 +/- 0.71 9.846% * 26.9338% (0.07 3.55 19.61) = 19.480% kept QD1 LEU 17 - HG3 PRO 86 6.81 +/- 2.38 10.692% * 5.2797% (0.11 0.42 0.02) = 4.147% kept QD1 LEU 17 - HG2 PRO 86 7.42 +/- 2.52 6.673% * 4.1896% (0.09 0.42 0.02) = 2.054% kept QG2 VAL 73 - HG2 PRO 86 9.40 +/- 3.15 3.758% * 3.8896% (0.13 0.27 0.02) = 1.074% kept HG LEU 74 - HG3 PRO 86 10.34 +/- 3.19 3.218% * 3.2221% (0.10 0.29 0.02) = 0.762% kept QG1 VAL 105 - HG3 PRO 86 7.67 +/- 1.94 2.866% * 3.5631% (0.11 0.30 0.02) = 0.750% kept QG2 VAL 105 - HG2 PRO 86 7.11 +/- 2.49 6.004% * 1.6404% (0.05 0.30 0.02) = 0.723% kept QG2 VAL 73 - HG3 PRO 86 9.27 +/- 2.98 2.988% * 2.3456% (0.16 0.13 0.02) = 0.515% kept QG2 VAL 105 - HG3 PRO 86 6.73 +/- 2.61 10.198% * 0.1364% (0.06 0.02 0.02) = 0.102% kept QG1 VAL 105 - HG2 PRO 86 7.94 +/- 2.06 3.101% * 0.1866% (0.08 0.02 0.02) = 0.042% QG2 VAL 99 - HG3 PRO 86 12.71 +/- 2.86 1.302% * 0.3634% (0.16 0.02 0.02) = 0.035% HG LEU 74 - HG2 PRO 86 10.42 +/- 3.28 2.423% * 0.1787% (0.08 0.02 0.02) = 0.032% QG2 VAL 99 - HG2 PRO 86 12.56 +/- 2.79 1.081% * 0.2884% (0.13 0.02 0.02) = 0.023% HG13 ILE 68 - HG3 PRO 86 12.59 +/- 2.89 1.453% * 0.2058% (0.09 0.02 0.02) = 0.022% QG2 ILE 29 - HG3 PRO 86 10.67 +/- 2.55 2.342% * 0.0906% (0.04 0.02 0.02) = 0.016% QG1 VAL 47 - HG3 PRO 86 14.10 +/- 2.82 1.291% * 0.1494% (0.07 0.02 0.02) = 0.014% HG13 ILE 68 - HG2 PRO 86 13.01 +/- 2.89 1.084% * 0.1633% (0.07 0.02 0.02) = 0.013% HG12 ILE 29 - HG3 PRO 86 12.06 +/- 3.38 1.112% * 0.1240% (0.06 0.02 0.02) = 0.010% QG2 ILE 29 - HG2 PRO 86 11.03 +/- 2.65 1.880% * 0.0719% (0.03 0.02 0.02) = 0.010% QD1 LEU 67 - HG3 PRO 86 13.81 +/- 3.34 0.695% * 0.1769% (0.08 0.02 0.02) = 0.009% HG12 ILE 68 - HG3 PRO 86 12.47 +/- 3.10 1.219% * 0.0906% (0.04 0.02 0.02) = 0.008% QG1 VAL 47 - HG2 PRO 86 14.47 +/- 2.80 0.820% * 0.1186% (0.05 0.02 0.02) = 0.007% HG12 ILE 29 - HG2 PRO 86 12.35 +/- 3.32 0.908% * 0.0984% (0.04 0.02 0.02) = 0.007% QD1 LEU 67 - HG2 PRO 86 14.25 +/- 3.37 0.586% * 0.1404% (0.06 0.02 0.02) = 0.006% HG12 ILE 68 - HG2 PRO 86 12.92 +/- 3.08 0.914% * 0.0719% (0.03 0.02 0.02) = 0.005% QG2 VAL 62 - HG3 PRO 86 16.36 +/- 2.59 0.295% * 0.1122% (0.05 0.02 0.02) = 0.002% QG2 VAL 62 - HG2 PRO 86 16.78 +/- 2.83 0.269% * 0.0890% (0.04 0.02 0.02) = 0.002% HG3 LYS+ 63 - HG3 PRO 86 22.05 +/- 3.28 0.110% * 0.0636% (0.03 0.02 0.02) = 0.001% HG3 LYS+ 63 - HG2 PRO 86 22.52 +/- 3.56 0.103% * 0.0505% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.82, 1.45, 27.71 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2582 (0.84, 1.16, 27.48 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2583 (0.73, 1.27, 27.62 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.05) kept Peak 2584 (0.72, 0.71, 27.66 ppm): 2 diagonal assignments: HG2 PRO 59 - HG2 PRO 59 (0.12) kept HG LEU 74 - HG LEU 74 (0.01) kept Peak 2585 (0.56, 1.28, 27.59 ppm): 6 chemical-shift based assignments, quality = 0.357, support = 5.49, residual support = 28.0: T QD1 ILE 101 - HG LEU 74 3.20 +/- 0.78 43.693% * 90.6355% (0.36 10.00 5.57 28.18) = 97.447% kept HG13 ILE 101 - HG LEU 74 5.02 +/- 0.96 16.935% * 4.4146% (0.10 1.00 3.50 28.18) = 1.840% kept QD1 ILE 101 - QB ALA 103 6.05 +/- 1.18 11.344% * 1.2396% (0.13 1.00 0.75 1.39) = 0.346% kept T QD1 LEU 23 - HG LEU 74 9.17 +/- 2.47 3.445% * 3.4086% (0.06 10.00 0.49 0.02) = 0.289% kept HG13 ILE 101 - QB ALA 103 6.87 +/- 1.55 8.624% * 0.2221% (0.04 1.00 0.48 1.39) = 0.047% QD1 LEU 23 - QB ALA 103 7.00 +/- 3.18 15.960% * 0.0796% (0.02 1.00 0.31 0.02) = 0.031% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2586 (0.46, 0.72, 27.61 ppm): 6 chemical-shift based assignments, quality = 0.0494, support = 6.04, residual support = 100.0: O T QD2 LEU 74 - HG LEU 74 2.10 +/- 0.02 62.077% * 83.9712% (0.05 10.0 10.00 6.22 104.55) = 94.982% kept QG2 ILE 68 - HG LEU 74 6.16 +/- 2.45 19.502% * 12.7580% (0.05 1.0 1.00 2.89 15.13) = 4.534% kept QD2 LEU 43 - HG LEU 74 8.60 +/- 2.77 12.334% * 1.9287% (0.06 1.0 1.00 0.40 2.48) = 0.433% kept QD2 LEU 43 - HG2 PRO 59 12.82 +/- 3.89 3.324% * 0.4821% (0.28 1.0 1.00 0.02 0.02) = 0.029% QG2 ILE 68 - HG2 PRO 59 11.64 +/- 3.40 1.957% * 0.4411% (0.26 1.0 1.00 0.02 0.02) = 0.016% QD2 LEU 74 - HG2 PRO 59 13.50 +/- 3.55 0.805% * 0.4191% (0.25 1.0 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2587 (-0.03, 0.71, 27.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2588 (8.45, 1.78, 27.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2589 (4.30, 1.63, 27.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2590 (4.13, 1.78, 27.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2591 (3.28, 1.78, 27.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2593 (1.98, 4.35, 68.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2602 (1.78, 1.78, 27.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2604 (1.45, 1.44, 27.27 ppm): 2 diagonal assignments: HG LEU 90 - HG LEU 90 (0.63) kept HG LEU 74 - HG LEU 74 (0.09) kept Peak 2605 (1.45, 1.16, 27.45 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.27) kept Peak 2611 (1.16, 1.15, 27.44 ppm): 2 diagonal assignments: HG LEU 74 - HG LEU 74 (0.89) kept HG3 PRO 59 - HG3 PRO 59 (0.80) kept Peak 2614 (0.90, 0.92, 27.41 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2617 (4.32, 1.57, 27.07 ppm): 9 chemical-shift based assignments, quality = 0.602, support = 3.62, residual support = 8.86: HA ASN 89 - HG LEU 17 6.74 +/- 2.68 16.991% * 35.1593% (0.76 1.00 6.01 17.51) = 35.702% kept T HA LEU 90 - HG LEU 17 8.67 +/- 4.06 15.817% * 34.7158% (0.23 10.00 2.47 5.55) = 32.816% kept HA VAL 73 - HG LEU 17 8.35 +/- 3.87 17.717% * 15.2917% (0.79 1.00 2.51 1.58) = 16.191% kept HA ILE 29 - HG LEU 17 9.37 +/- 4.08 18.212% * 12.2312% (0.86 1.00 1.86 4.02) = 13.312% kept HA PRO 104 - HG LEU 17 8.39 +/- 3.46 13.587% * 2.3648% (0.62 1.00 0.49 0.02) = 1.920% kept HA PRO 112 - HG LEU 17 13.16 +/- 2.78 3.220% * 0.1380% (0.90 1.00 0.02 0.02) = 0.027% HA VAL 94 - HG LEU 17 9.60 +/- 3.67 9.724% * 0.0430% (0.28 1.00 0.02 1.01) = 0.025% HB THR 61 - HG LEU 17 15.41 +/- 4.10 2.267% * 0.0347% (0.23 1.00 0.02 0.02) = 0.005% HA THR 106 - HG LEU 17 12.73 +/- 3.63 2.465% * 0.0215% (0.14 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 2618 (4.32, 0.99, 26.96 ppm): 8 chemical-shift based assignments, quality = 0.0982, support = 4.39, residual support = 17.9: T HA VAL 73 - HG LEU 74 5.29 +/- 0.78 32.515% * 59.5116% (0.11 10.00 5.00 21.97) = 76.377% kept T HA VAL 94 - HG LEU 74 8.34 +/- 2.59 15.183% * 22.1772% (0.04 10.00 1.92 4.09) = 13.291% kept HA PRO 104 - HG LEU 74 8.03 +/- 2.69 17.115% * 9.0708% (0.08 1.00 4.14 7.06) = 6.128% kept HA ASN 89 - HG LEU 74 8.10 +/- 2.64 15.380% * 5.4375% (0.10 1.00 1.91 5.77) = 3.301% kept T HA ILE 29 - HG LEU 74 9.99 +/- 1.65 5.752% * 2.3903% (0.11 10.00 0.08 0.02) = 0.543% kept T HA LEU 90 - HG LEU 74 10.43 +/- 3.31 8.245% * 0.9121% (0.03 10.00 0.12 0.02) = 0.297% kept HA PRO 112 - HG LEU 74 14.15 +/- 3.34 4.191% * 0.3123% (0.12 1.00 0.09 0.02) = 0.052% T HB THR 61 - HG LEU 74 16.11 +/- 2.92 1.619% * 0.1882% (0.03 10.00 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 2622 (1.61, 1.61, 27.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2625 (1.55, 0.99, 26.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2629 (0.98, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (0.97, 1.56, 27.04 ppm): 6 chemical-shift based assignments, quality = 0.378, support = 2.4, residual support = 4.46: T QG2 ILE 29 - HG LEU 17 7.81 +/- 3.83 24.888% * 40.7057% (0.32 10.00 1.59 4.02) = 42.942% kept T HG12 ILE 29 - HG LEU 17 9.54 +/- 4.94 19.176% * 37.8573% (0.24 10.00 2.04 4.02) = 30.772% kept HG LEU 74 - HG LEU 17 7.70 +/- 3.27 29.081% * 21.2775% (0.64 1.00 4.17 5.70) = 26.228% kept HG12 ILE 68 - HG LEU 17 7.91 +/- 2.76 20.635% * 0.0511% (0.32 1.00 0.02 0.02) = 0.045% QG2 VAL 62 - HG LEU 17 12.93 +/- 3.01 4.784% * 0.0420% (0.26 1.00 0.02 0.02) = 0.009% HG3 LYS+ 63 - HG LEU 17 18.85 +/- 4.03 1.435% * 0.0663% (0.41 1.00 0.02 0.02) = 0.004% Distance limit 4.90 A violated in 2 structures by 0.70 A, kept. Peak 2633 (0.84, 1.56, 27.04 ppm): 12 chemical-shift based assignments, quality = 0.501, support = 3.19, residual support = 40.6: O T QD2 LEU 17 - HG LEU 17 2.11 +/- 0.01 40.664% * 26.9128% (0.35 10.0 10.00 4.13 61.24) = 63.700% kept T QD1 ILE 29 - HG LEU 17 8.33 +/- 4.39 9.819% * 49.6449% (0.89 1.0 10.00 1.46 4.02) = 28.373% kept T QD2 LEU 90 - HG LEU 17 7.58 +/- 3.26 6.770% * 14.1502% (0.26 1.0 10.00 1.42 5.55) = 5.576% kept HG LEU 74 - HG LEU 17 7.70 +/- 3.27 3.521% * 5.8671% (0.37 1.0 1.00 4.17 5.70) = 1.202% kept QD1 LEU 90 - HG LEU 17 8.24 +/- 2.87 7.646% * 1.3570% (0.23 1.0 1.00 1.52 5.55) = 0.604% kept QG1 VAL 94 - HG LEU 17 7.10 +/- 3.06 11.517% * 0.7334% (0.57 1.0 1.00 0.34 1.01) = 0.492% kept HB ILE 101 - HG LEU 17 9.94 +/- 3.57 6.680% * 0.0435% (0.57 1.0 1.00 0.02 0.02) = 0.017% T HG2 LYS+ 117 - HG LEU 17 13.93 +/- 3.65 0.339% * 0.6431% (0.84 1.0 10.00 0.02 0.02) = 0.013% QG2 ILE 100 - HG LEU 17 9.24 +/- 3.77 11.818% * 0.0160% (0.21 1.0 1.00 0.02 0.02) = 0.011% T HG3 LYS+ 117 - HG LEU 17 13.95 +/- 3.72 0.344% * 0.5480% (0.72 1.0 10.00 0.02 0.02) = 0.011% HG2 LYS+ 113 - HG LEU 17 12.56 +/- 3.57 0.495% * 0.0493% (0.65 1.0 1.00 0.02 0.10) = 0.001% HG3 LYS+ 113 - HG LEU 17 13.08 +/- 3.44 0.388% * 0.0349% (0.46 1.0 1.00 0.02 0.10) = 0.001% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2634 (0.84, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2635 (4.56, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2636 (2.90, 1.65, 26.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2637 (2.90, 1.38, 26.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (2.17, 1.64, 26.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2639 (2.18, 1.38, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2640 (1.63, 1.38, 26.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (1.40, 1.65, 26.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2642 (0.84, 0.81, 26.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (4.11, 4.11, 67.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2644 (3.46, 3.45, 67.59 ppm): 1 diagonal assignment: HA VAL 80 - HA VAL 80 (0.64) kept Peak 2645 (2.28, 3.45, 67.62 ppm): 4 chemical-shift based assignments, quality = 0.155, support = 2.94, residual support = 18.4: O HB VAL 80 - HA VAL 80 2.74 +/- 0.27 97.393% * 99.4853% (0.16 10.0 2.95 18.37) = 99.995% kept HB2 PRO 86 - HA VAL 80 13.21 +/- 1.93 1.468% * 0.2175% (0.34 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HA VAL 80 23.54 +/- 6.25 0.436% * 0.2088% (0.33 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HA VAL 80 24.42 +/- 6.28 0.703% * 0.0884% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2647 (1.44, 0.86, 26.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2648 (1.32, 4.11, 67.63 ppm): 5 chemical-shift based assignments, quality = 0.0853, support = 2.04, residual support = 13.5: O QG2 THR 46 - HA THR 46 2.89 +/- 0.27 89.475% * 97.7911% (0.09 10.0 1.00 2.04 13.54) = 99.941% kept T QB ALA 103 - HA THR 46 13.11 +/- 2.61 2.327% * 1.9693% (0.17 1.0 10.00 0.02 0.02) = 0.052% HG LEU 74 - HA THR 46 14.63 +/- 4.01 2.292% * 0.1337% (0.12 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 17 - HA THR 46 14.35 +/- 4.09 3.744% * 0.0501% (0.04 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 55 - HA THR 46 12.24 +/- 2.99 2.161% * 0.0559% (0.05 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2649 (0.91, 3.45, 67.57 ppm): 13 chemical-shift based assignments, quality = 0.177, support = 2.43, residual support = 18.3: O QG1 VAL 80 - HA VAL 80 2.35 +/- 0.33 60.466% * 87.7350% (0.18 10.0 2.44 18.37) = 99.530% kept HG LEU 74 - HA VAL 80 11.03 +/- 3.21 1.785% * 9.5380% (0.34 1.0 1.13 0.15) = 0.319% kept QG2 VAL 73 - HA VAL 80 9.03 +/- 3.02 2.645% * 1.0687% (0.51 1.0 0.08 0.02) = 0.053% QG2 VAL 99 - HA VAL 80 10.56 +/- 4.18 8.796% * 0.2466% (0.50 1.0 0.02 0.02) = 0.041% QG1 VAL 105 - HA VAL 80 10.41 +/- 3.92 14.108% * 0.0970% (0.20 1.0 0.02 0.02) = 0.026% QG2 VAL 105 - HA VAL 80 10.26 +/- 3.37 4.071% * 0.1953% (0.39 1.0 0.02 0.02) = 0.015% QG1 VAL 122 - HA VAL 80 13.68 +/- 6.91 4.491% * 0.0563% (0.11 1.0 0.02 0.02) = 0.005% QG2 VAL 87 - HA VAL 80 12.94 +/- 2.23 0.949% * 0.2374% (0.48 1.0 0.02 0.02) = 0.004% QD1 LEU 17 - HA VAL 80 11.68 +/- 3.33 1.506% * 0.1067% (0.21 1.0 0.02 0.02) = 0.003% QD1 LEU 67 - HA VAL 80 16.88 +/- 4.35 0.550% * 0.2276% (0.46 1.0 0.02 0.02) = 0.002% HG13 ILE 68 - HA VAL 80 15.64 +/- 2.63 0.277% * 0.2466% (0.50 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HA VAL 80 18.19 +/- 2.45 0.170% * 0.2064% (0.42 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HA VAL 80 17.66 +/- 3.37 0.185% * 0.0385% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2651 (8.88, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2652 (7.33, 3.08, 67.44 ppm): 6 chemical-shift based assignments, quality = 0.44, support = 4.42, residual support = 48.9: O HN VAL 47 - HA VAL 47 2.83 +/- 0.16 79.863% * 99.0794% (0.44 10.0 4.42 48.96) = 99.935% kept HZ PHE 34 - HA VAL 47 11.52 +/- 3.80 7.433% * 0.5089% (0.47 1.0 0.10 0.02) = 0.048% QE PHE 34 - HA VAL 47 10.71 +/- 3.26 7.039% * 0.1054% (0.47 1.0 0.02 0.02) = 0.009% QD PHE 34 - HA VAL 47 11.98 +/- 3.16 2.841% * 0.1054% (0.47 1.0 0.02 0.02) = 0.004% HZ2 TRP 51 - HA VAL 47 10.74 +/- 2.12 2.592% * 0.1054% (0.47 1.0 0.02 4.69) = 0.003% HN ARG+ 84 - HA VAL 47 21.53 +/- 3.13 0.233% * 0.0954% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.05, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2654 (6.89, 0.91, 26.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2655 (5.57, 0.90, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2656 (4.71, 0.91, 26.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2657 (3.09, 3.08, 67.42 ppm): 1 diagonal assignment: HA VAL 47 - HA VAL 47 (0.52) kept Peak 2661 (1.42, 0.91, 25.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2662 (1.20, 0.91, 26.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2664 (0.89, 3.08, 67.43 ppm): 14 chemical-shift based assignments, quality = 0.454, support = 3.89, residual support = 49.0: O QG2 VAL 47 - HA VAL 47 2.32 +/- 0.34 53.558% * 57.0560% (0.49 10.0 3.90 48.96) = 68.487% kept O QG1 VAL 47 - HA VAL 47 2.84 +/- 0.34 33.105% * 42.4564% (0.37 10.0 3.88 48.96) = 31.501% kept QD1 LEU 67 - HA VAL 47 7.87 +/- 2.51 7.578% * 0.0375% (0.32 1.0 0.02 0.02) = 0.006% QG1 VAL 40 - HA VAL 47 11.47 +/- 2.16 1.085% * 0.0536% (0.46 1.0 0.02 0.02) = 0.001% QG1 VAL 122 - HA VAL 47 19.35 +/- 5.75 0.665% * 0.0613% (0.53 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HA VAL 47 14.74 +/- 4.14 0.971% * 0.0350% (0.30 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HA VAL 47 11.95 +/- 2.68 0.571% * 0.0325% (0.28 1.0 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 47 11.75 +/- 2.49 0.917% * 0.0191% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 122 - HA VAL 47 19.31 +/- 5.41 0.347% * 0.0375% (0.32 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 47 14.73 +/- 3.48 0.363% * 0.0324% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HA VAL 47 22.54 +/- 7.02 0.205% * 0.0554% (0.48 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 47 16.63 +/- 2.99 0.180% * 0.0449% (0.39 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 47 20.19 +/- 2.88 0.105% * 0.0613% (0.53 1.0 0.02 0.02) = 0.000% QD1 LEU 90 - HA VAL 47 16.12 +/- 4.22 0.349% * 0.0172% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 2665 (0.11, 3.08, 67.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2666 (0.11, 0.91, 26.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2667 (8.82, 0.45, 25.58 ppm): 3 chemical-shift based assignments, quality = 0.895, support = 0.02, residual support = 0.02: HN LYS+ 32 - QD2 LEU 74 8.24 +/- 1.70 57.560% * 34.1519% (0.91 0.02 0.02) = 58.441% kept HN LYS+ 60 - QD2 LEU 74 12.84 +/- 2.81 22.174% * 33.2533% (0.88 0.02 0.02) = 21.921% kept HN ASN 57 - QD2 LEU 74 14.66 +/- 3.49 20.266% * 32.5948% (0.87 0.02 0.02) = 19.638% kept Distance limit 5.50 A violated in 15 structures by 2.20 A, eliminated. Peak unassigned. Peak 2668 (8.47, 0.45, 25.58 ppm): 5 chemical-shift based assignments, quality = 0.547, support = 6.3, residual support = 99.7: HN LEU 74 - QD2 LEU 74 3.12 +/- 1.03 62.087% * 83.0987% (0.55 6.59 104.55) = 95.083% kept HN GLU- 18 - QD2 LEU 74 6.14 +/- 2.13 20.992% * 9.0355% (0.47 0.83 9.11) = 3.496% kept HN GLY 92 - QD2 LEU 74 8.66 +/- 2.68 10.567% * 7.0579% (0.85 0.36 0.02) = 1.375% kept HN LYS+ 113 - QD2 LEU 74 11.26 +/- 2.33 3.308% * 0.3932% (0.85 0.02 0.02) = 0.024% HN GLU- 107 - QD2 LEU 74 11.51 +/- 2.44 3.045% * 0.4147% (0.90 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2669 (7.99, 1.62, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2670 (7.98, 0.48, 25.65 ppm): 4 chemical-shift based assignments, quality = 0.242, support = 0.845, residual support = 2.45: HN LEU 43 - QD2 LEU 74 9.41 +/- 2.75 35.092% * 97.8967% (0.24 0.85 2.48) = 98.817% kept HN MET 126 - QD2 LEU 74 18.25 +/- 6.55 16.773% * 1.2994% (0.14 0.02 0.02) = 0.627% kept HN SER 27 - QD2 LEU 74 9.96 +/- 2.10 32.744% * 0.4019% (0.04 0.02 0.02) = 0.379% kept HN LYS+ 111 - QD2 LEU 74 13.41 +/- 2.63 15.390% * 0.4019% (0.04 0.02 0.02) = 0.178% kept Distance limit 5.50 A violated in 10 structures by 2.06 A, kept. Peak 2671 (4.99, 0.45, 25.51 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 2.29, residual support = 15.1: HA ILE 68 - QD2 LEU 74 5.72 +/- 2.09 78.653% * 99.5059% (0.90 2.30 15.13) = 99.865% kept HA PHE 34 - QD2 LEU 74 10.67 +/- 1.82 21.347% * 0.4941% (0.51 0.02 0.02) = 0.135% kept Distance limit 5.50 A violated in 7 structures by 0.93 A, kept. Peak 2672 (3.72, 0.47, 25.58 ppm): 4 chemical-shift based assignments, quality = 0.378, support = 1.99, residual support = 4.25: HA LEU 43 - QD2 LEU 74 8.36 +/- 2.79 25.205% * 42.9772% (0.37 2.60 2.48) = 45.355% kept HA ASN 89 - QD2 LEU 74 7.10 +/- 2.10 20.820% * 36.6888% (0.46 1.80 5.77) = 31.983% kept HD3 PRO 104 - QD2 LEU 74 5.70 +/- 2.34 43.621% * 9.9420% (0.19 1.18 7.06) = 18.158% kept HA ILE 48 - QD2 LEU 74 10.89 +/- 2.56 10.353% * 10.3920% (0.59 0.39 0.02) = 4.505% kept Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 2673 (3.45, 0.48, 25.58 ppm): 9 chemical-shift based assignments, quality = 0.179, support = 1.31, residual support = 3.61: HA ASN 89 - QD2 LEU 74 7.10 +/- 2.10 20.567% * 36.0169% (0.14 1.80 5.77) = 53.434% kept HA VAL 80 - QD2 LEU 74 9.53 +/- 2.78 10.278% * 29.0454% (0.34 0.57 0.15) = 21.535% kept HB2 SER 69 - QD2 LEU 74 8.56 +/- 1.95 11.451% * 22.4427% (0.13 1.16 2.65) = 18.538% kept HA ILE 48 - QD2 LEU 74 10.89 +/- 2.56 8.125% * 4.6056% (0.08 0.39 0.02) = 2.699% kept HB THR 79 - QD2 LEU 74 11.57 +/- 2.23 4.391% * 5.5837% (0.14 0.26 0.02) = 1.768% kept HD3 PRO 31 - QD2 LEU 74 6.64 +/- 1.93 22.587% * 0.6243% (0.21 0.02 0.02) = 1.017% kept HA1 GLY 71 - QD2 LEU 74 7.27 +/- 1.25 14.360% * 0.6658% (0.22 0.02 0.02) = 0.690% kept HA VAL 62 - QD2 LEU 74 13.03 +/- 2.94 4.549% * 0.7866% (0.26 0.02 0.02) = 0.258% kept HA THR 39 - QD2 LEU 74 12.51 +/- 2.52 3.692% * 0.2291% (0.08 0.02 0.02) = 0.061% Distance limit 5.39 A violated in 0 structures by 0.04 A, kept. Not enough quality. Peak unassigned. Peak 2674 (2.11, 0.48, 25.60 ppm): 13 chemical-shift based assignments, quality = 0.241, support = 3.46, residual support = 14.0: HB3 GLU- 75 - QD2 LEU 74 4.69 +/- 1.14 26.560% * 64.2070% (0.25 3.93 16.58) = 82.036% kept HB3 LEU 43 - QD2 LEU 74 8.24 +/- 2.62 10.193% * 22.3415% (0.26 1.33 2.48) = 10.955% kept HB2 LEU 43 - QD2 LEU 74 7.43 +/- 2.36 14.586% * 8.2427% (0.08 1.56 2.48) = 5.783% kept HA1 GLY 58 - QD2 LEU 74 12.74 +/- 3.52 5.643% * 1.9502% (0.05 0.56 0.02) = 0.529% kept HG3 GLN 102 - QD2 LEU 74 6.93 +/- 1.63 13.746% * 0.3623% (0.05 0.12 0.77) = 0.240% kept HB VAL 87 - QD2 LEU 74 11.26 +/- 2.04 3.195% * 1.4922% (0.16 0.14 0.02) = 0.229% kept HB VAL 47 - QD2 LEU 74 11.07 +/- 3.19 3.602% * 0.4650% (0.08 0.09 0.02) = 0.081% HB2 ASP- 28 - QD2 LEU 74 7.67 +/- 1.86 12.575% * 0.1060% (0.08 0.02 0.02) = 0.064% HB VAL 65 - QD2 LEU 74 11.72 +/- 3.54 3.782% * 0.2221% (0.17 0.02 0.02) = 0.040% HG3 GLU- 56 - QD2 LEU 74 15.08 +/- 3.75 1.428% * 0.3404% (0.26 0.02 0.02) = 0.023% HB2 LYS+ 110 - QD2 LEU 74 13.87 +/- 2.93 2.019% * 0.0856% (0.07 0.02 0.02) = 0.008% HB VAL 125 - QD2 LEU 74 18.70 +/- 5.87 1.097% * 0.1171% (0.09 0.02 0.02) = 0.006% HD3 LYS+ 110 - QD2 LEU 74 14.65 +/- 2.98 1.577% * 0.0680% (0.05 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2675 (1.63, 0.91, 25.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2676 (1.64, 0.48, 25.61 ppm): 9 chemical-shift based assignments, quality = 0.215, support = 1.87, residual support = 15.2: HB3 MET 97 - QD2 LEU 74 5.20 +/- 2.65 21.510% * 21.8973% (0.24 1.85 5.49) = 29.702% kept HG12 ILE 101 - QD2 LEU 74 4.00 +/- 1.15 25.011% * 16.9476% (0.21 1.69 28.18) = 26.729% kept HB2 LEU 67 - QD2 LEU 74 7.92 +/- 3.30 14.880% * 23.4315% (0.21 2.33 16.29) = 21.986% kept HB ILE 100 - QD2 LEU 74 5.55 +/- 2.46 22.695% * 10.7506% (0.21 1.07 15.22) = 15.385% kept HG3 ARG+ 84 - QD2 LEU 74 9.36 +/- 2.21 3.655% * 26.3347% (0.17 3.23 2.43) = 6.070% kept HB3 ARG+ 22 - QD2 LEU 74 8.64 +/- 1.66 3.604% * 0.2592% (0.27 0.02 0.13) = 0.059% HG LEU 23 - QD2 LEU 74 9.81 +/- 2.29 3.135% * 0.2254% (0.23 0.02 0.02) = 0.045% HG3 LYS+ 78 - QD2 LEU 74 10.72 +/- 2.07 2.150% * 0.1059% (0.11 0.02 0.02) = 0.014% HB3 MET 126 - QD2 LEU 74 17.83 +/- 7.47 3.359% * 0.0479% (0.05 0.02 0.02) = 0.010% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2677 (1.46, 0.47, 25.55 ppm): 7 chemical-shift based assignments, quality = 0.2, support = 5.21, residual support = 83.2: O T HG LEU 74 - QD2 LEU 74 2.10 +/- 0.02 82.649% * 28.9822% (0.15 10.0 10.00 6.22 104.55) = 75.791% kept T HB3 LEU 67 - QD2 LEU 74 7.80 +/- 2.96 10.795% * 70.8573% (0.36 1.0 10.00 2.05 16.29) = 24.203% kept QB ALA 70 - QD2 LEU 74 7.54 +/- 1.53 3.580% * 0.0193% (0.10 1.0 1.00 0.02 0.02) = 0.002% HG LEU 90 - QD2 LEU 74 10.53 +/- 2.72 1.272% * 0.0513% (0.26 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 60 - QD2 LEU 74 12.58 +/- 2.56 0.616% * 0.0437% (0.22 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - QD2 LEU 74 12.31 +/- 2.92 0.660% * 0.0217% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD2 LEU 74 14.69 +/- 2.67 0.428% * 0.0243% (0.12 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 2679 (1.19, 0.47, 25.61 ppm): 6 chemical-shift based assignments, quality = 0.494, support = 5.43, residual support = 91.9: O T HG LEU 74 - QD2 LEU 74 2.10 +/- 0.02 50.606% * 36.8410% (0.53 10.0 10.00 6.22 104.55) = 61.903% kept O HB2 LEU 74 - QD2 LEU 74 2.70 +/- 0.48 29.077% * 24.8207% (0.36 10.0 1.00 4.23 104.55) = 23.963% kept T HB ILE 68 - QD2 LEU 74 5.80 +/- 2.20 11.114% * 38.2832% (0.55 1.0 10.00 4.01 15.13) = 14.128% kept QG2 THR 106 - QD2 LEU 74 9.64 +/- 2.66 6.445% * 0.0202% (0.29 1.0 1.00 0.02 1.92) = 0.004% HB3 LYS+ 66 - QD2 LEU 74 9.69 +/- 3.30 2.342% * 0.0264% (0.38 1.0 1.00 0.02 0.34) = 0.002% HG3 PRO 59 - QD2 LEU 74 13.38 +/- 3.41 0.416% * 0.0085% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2682 (0.91, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2683 (0.89, 0.48, 25.57 ppm): 14 chemical-shift based assignments, quality = 0.189, support = 5.82, residual support = 94.6: O HG LEU 74 - QD2 LEU 74 2.10 +/- 0.02 38.947% * 68.7455% (0.19 10.0 6.22 104.55) = 89.008% kept HG13 ILE 68 - QD2 LEU 74 4.68 +/- 1.84 13.404% * 14.2428% (0.21 1.0 3.62 15.13) = 6.347% kept QD1 LEU 67 - QD2 LEU 74 7.39 +/- 2.88 12.082% * 6.0771% (0.24 1.0 1.37 16.29) = 2.441% kept QG2 ILE 100 - QD2 LEU 74 5.06 +/- 2.03 15.524% * 2.5550% (0.09 1.0 1.58 15.22) = 1.319% kept QG2 VAL 105 - QD2 LEU 74 7.40 +/- 2.68 8.664% * 2.2434% (0.28 1.0 0.43 3.47) = 0.646% kept QG1 VAL 80 - QD2 LEU 74 8.63 +/- 2.53 1.169% * 5.4069% (0.35 1.0 0.83 0.15) = 0.210% kept QG2 VAL 122 - QD2 LEU 74 12.14 +/- 4.71 3.737% * 0.0682% (0.19 1.0 0.02 1.81) = 0.008% QG1 VAL 122 - QD2 LEU 74 12.27 +/- 4.82 1.860% * 0.1250% (0.34 1.0 0.02 1.81) = 0.008% QG1 VAL 47 - QD2 LEU 74 8.84 +/- 2.49 1.331% * 0.0990% (0.27 1.0 0.02 0.02) = 0.004% QG2 VAL 47 - QD2 LEU 74 9.78 +/- 2.75 0.840% * 0.1124% (0.31 1.0 0.02 0.02) = 0.003% QG1 VAL 40 - QD2 LEU 74 9.44 +/- 2.17 0.623% * 0.1038% (0.28 1.0 0.02 0.02) = 0.002% QG2 VAL 87 - QD2 LEU 74 9.36 +/- 1.92 0.619% * 0.0838% (0.23 1.0 0.02 0.02) = 0.002% QG2 VAL 125 - QD2 LEU 74 15.77 +/- 5.02 0.277% * 0.1082% (0.29 1.0 0.02 0.02) = 0.001% QD1 LEU 90 - QD2 LEU 74 8.64 +/- 2.03 0.922% * 0.0288% (0.08 1.0 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2687 (0.48, 1.62, 25.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2688 (0.47, 0.46, 25.58 ppm): 1 diagonal assignment: QD2 LEU 74 - QD2 LEU 74 (0.38) kept Peak 2691 (-0.06, 0.47, 25.59 ppm): 1 chemical-shift based assignment, quality = 0.442, support = 4.26, residual support = 104.6: O T QD1 LEU 74 - QD2 LEU 74 2.04 +/- 0.08 100.000% *100.0000% (0.44 10.0 10.00 4.26 104.55) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 2692 (-0.11, 1.62, 25.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2693 (8.60, 0.89, 25.32 ppm): 8 chemical-shift based assignments, quality = 0.14, support = 0.567, residual support = 0.401: HN LYS+ 20 - QD1 LEU 90 9.89 +/- 3.06 12.343% * 53.7076% (0.19 0.75 0.20) = 46.162% kept HN VAL 73 - QD1 LEU 17 7.40 +/- 3.29 26.768% * 10.2700% (0.06 0.43 1.58) = 19.143% kept HN LYS+ 20 - QD1 LEU 17 6.91 +/- 1.67 27.017% * 9.2098% (0.13 0.19 0.02) = 17.327% kept HN VAL 73 - QD1 LEU 90 9.53 +/- 2.98 9.796% * 23.5444% (0.10 0.66 0.02) = 16.061% kept HN THR 39 - QD1 LEU 17 12.28 +/- 2.80 9.753% * 0.6795% (0.09 0.02 0.02) = 0.461% kept HN THR 39 - QD1 LEU 90 15.28 +/- 4.98 4.526% * 1.0037% (0.13 0.02 0.02) = 0.316% kept HN VAL 80 - QD1 LEU 90 14.24 +/- 2.76 4.336% * 0.9452% (0.13 0.02 0.02) = 0.285% kept HN VAL 80 - QD1 LEU 17 13.24 +/- 3.62 5.461% * 0.6399% (0.09 0.02 0.02) = 0.243% kept Distance limit 5.50 A violated in 1 structures by 0.31 A, kept. Not enough quality. Peak unassigned. Peak 2694 (7.84, 1.40, 25.25 ppm): 4 chemical-shift based assignments, quality = 0.0561, support = 0.413, residual support = 0.434: HN LYS+ 63 - HG3 LYS+ 55 8.98 +/- 4.30 64.985% * 65.9560% (0.04 0.44 0.46) = 93.184% kept HN LYS+ 63 - HG3 LYS+ 108 27.13 +/- 6.89 9.700% * 22.0824% (0.31 0.02 0.02) = 4.657% kept HN THR 38 - HG3 LYS+ 108 26.01 +/- 4.65 6.941% * 10.5358% (0.15 0.02 0.02) = 1.590% kept HN THR 38 - HG3 LYS+ 55 20.92 +/- 3.43 18.374% * 1.4258% (0.02 0.02 0.02) = 0.570% kept Distance limit 5.50 A violated in 12 structures by 3.45 A, kept. Not enough quality. Peak unassigned. Peak 2695 (4.04, 0.90, 25.23 ppm): 12 chemical-shift based assignments, quality = 0.211, support = 3.96, residual support = 28.3: HA ASN 89 - QD1 LEU 90 5.33 +/- 1.16 18.765% * 60.5339% (0.24 1.00 4.76 37.73) = 58.292% kept HA ASN 89 - QD1 LEU 17 5.28 +/- 2.43 25.508% * 27.5341% (0.16 1.00 3.23 17.51) = 36.042% kept HB3 SER 85 - QD1 LEU 17 7.34 +/- 2.48 14.580% * 4.2862% (0.15 1.00 0.54 0.02) = 3.207% kept HB3 SER 85 - QD1 LEU 90 7.15 +/- 2.72 16.877% * 1.5618% (0.23 1.00 0.13 0.02) = 1.353% kept T HA LYS+ 44 - QD1 LEU 17 11.14 +/- 2.80 4.359% * 1.5676% (0.15 10.00 0.02 0.02) = 0.351% kept T HB THR 38 - QD1 LEU 17 11.31 +/- 3.29 7.918% * 0.8308% (0.08 10.00 0.02 0.02) = 0.338% kept T HA LYS+ 44 - QD1 LEU 90 14.31 +/- 3.81 1.823% * 2.3384% (0.22 10.00 0.02 0.02) = 0.219% kept T HB3 SER 77 - QD1 LEU 17 12.32 +/- 3.80 3.289% * 0.9723% (0.09 10.00 0.02 0.02) = 0.164% kept HB THR 38 - QD1 LEU 90 14.12 +/- 5.32 3.090% * 0.1239% (0.12 1.00 0.02 0.02) = 0.020% HB3 SER 77 - QD1 LEU 90 13.58 +/- 2.92 1.297% * 0.1450% (0.14 1.00 0.02 0.02) = 0.010% HB2 SER 49 - QD1 LEU 17 12.86 +/- 3.62 1.782% * 0.0426% (0.04 1.00 0.02 0.02) = 0.004% HB2 SER 49 - QD1 LEU 90 16.30 +/- 4.17 0.711% * 0.0635% (0.06 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2696 (3.50, 1.95, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.562, support = 3.26, residual support = 4.31: HA1 GLY 30 - HG3 PRO 31 5.22 +/- 0.57 43.426% * 63.7814% (0.60 3.75 5.27) = 80.118% kept HA ILE 48 - HG3 PRO 31 9.02 +/- 2.58 18.994% * 15.1981% (0.27 1.99 0.85) = 8.350% kept HB3 SER 69 - HG3 PRO 31 8.30 +/- 1.93 19.878% * 12.2154% (0.69 0.62 0.02) = 7.024% kept HA ASN 89 - HG3 PRO 31 11.43 +/- 3.78 17.701% * 8.8050% (0.31 1.00 0.36) = 4.508% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2697 (3.49, 1.77, 25.40 ppm): 6 chemical-shift based assignments, quality = 0.205, support = 4.23, residual support = 21.8: O T HD3 PRO 31 - HG2 PRO 31 2.74 +/- 0.26 64.430% * 38.4209% (0.13 10.0 10.00 4.05 25.72) = 81.186% kept HA1 GLY 30 - HG2 PRO 31 5.34 +/- 0.52 10.468% * 48.1816% (0.57 1.0 1.00 5.60 5.27) = 16.541% kept HB3 SER 69 - HG2 PRO 31 8.07 +/- 1.73 5.286% * 4.8185% (0.51 1.0 1.00 0.62 0.02) = 0.835% kept HA ASN 89 - HG2 PRO 31 11.41 +/- 3.46 5.221% * 4.2924% (0.25 1.0 1.00 1.13 0.36) = 0.735% kept HA ILE 48 - HG2 PRO 31 9.49 +/- 2.70 4.962% * 4.2525% (0.21 1.0 1.00 1.36 0.85) = 0.692% kept HA1 GLY 71 - HG2 PRO 31 9.78 +/- 3.15 9.632% * 0.0342% (0.11 1.0 1.00 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2698 (2.27, 0.90, 25.33 ppm): 8 chemical-shift based assignments, quality = 0.0501, support = 0.528, residual support = 0.123: T HB2 PRO 86 - QD1 LEU 17 7.51 +/- 2.51 23.155% * 20.4375% (0.02 10.00 0.13 0.02) = 29.322% kept HA1 GLY 58 - QD1 LEU 90 15.18 +/- 6.46 11.668% * 38.2924% (0.07 1.00 0.80 0.30) = 27.684% kept HA1 GLY 58 - QD1 LEU 17 12.38 +/- 6.06 16.385% * 26.2321% (0.06 1.00 0.66 0.02) = 26.633% kept HB2 PRO 86 - QD1 LEU 90 8.09 +/- 2.62 19.937% * 11.9410% (0.03 1.00 0.64 0.20) = 14.751% kept HB VAL 80 - QD1 LEU 17 12.77 +/- 3.68 11.626% * 1.0116% (0.08 1.00 0.02 0.02) = 0.729% kept HB VAL 80 - QD1 LEU 90 13.70 +/- 3.28 8.655% * 1.2114% (0.09 1.00 0.02 0.02) = 0.650% kept HG2 GLU- 56 - QD1 LEU 90 17.10 +/- 6.47 4.073% * 0.4764% (0.04 1.00 0.02 0.02) = 0.120% kept HG2 GLU- 56 - QD1 LEU 17 14.66 +/- 5.85 4.501% * 0.3978% (0.03 1.00 0.02 0.02) = 0.111% kept Distance limit 5.42 A violated in 3 structures by 0.54 A, kept. Not enough quality. Peak unassigned. Peak 2699 (1.95, 1.94, 25.25 ppm): 1 diagonal assignment: HG3 PRO 31 - HG3 PRO 31 (0.33) kept Peak 2700 (1.95, 1.77, 25.39 ppm): 10 chemical-shift based assignments, quality = 0.503, support = 3.15, residual support = 25.7: O T HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 86.429% * 98.1254% (0.50 10.0 10.00 3.15 25.72) = 99.986% kept HB2 GLU- 75 - HG2 PRO 31 11.92 +/- 3.37 4.699% * 0.0752% (0.39 1.0 1.00 0.02 0.02) = 0.004% T HB3 LYS+ 55 - HG2 PRO 31 14.91 +/- 2.82 0.266% * 0.9491% (0.49 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 104 - HG2 PRO 31 10.96 +/- 3.80 4.547% * 0.0533% (0.27 1.0 1.00 0.02 0.02) = 0.003% T HB2 PRO 116 - HG2 PRO 31 14.53 +/- 3.92 0.312% * 0.4106% (0.21 1.0 10.00 0.02 0.02) = 0.002% HB VAL 122 - HG2 PRO 31 20.00 +/- 6.74 0.578% * 0.1056% (0.54 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HG2 PRO 31 13.78 +/- 3.18 0.451% * 0.1092% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB ILE 29 - HG2 PRO 31 6.68 +/- 1.48 2.459% * 0.0192% (0.10 1.0 1.00 0.02 0.29) = 0.001% HB3 GLU- 109 - HG2 PRO 31 19.92 +/- 4.00 0.116% * 0.1035% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 31 16.77 +/- 3.21 0.143% * 0.0491% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2701 (1.78, 1.77, 25.44 ppm): 1 diagonal assignment: HG2 PRO 31 - HG2 PRO 31 (0.53) kept Peak 2702 (1.72, 0.82, 25.52 ppm): 6 chemical-shift based assignments, quality = 0.454, support = 0.404, residual support = 0.574: HB3 GLU- 50 - QD2 LEU 17 10.59 +/- 6.19 30.853% * 88.9156% (0.45 0.43 0.61) = 93.230% kept HB ILE 48 - QD2 LEU 17 10.77 +/- 3.59 22.825% * 6.3065% (0.69 0.02 0.02) = 4.892% kept HB ILE 48 - HG2 LYS+ 117 18.44 +/- 5.58 10.859% * 1.6748% (0.18 0.02 0.02) = 0.618% kept HB3 GLU- 50 - HG2 LYS+ 117 16.37 +/- 7.17 14.870% * 1.0931% (0.12 0.02 0.02) = 0.552% kept HB ILE 48 - HG3 LYS+ 117 18.54 +/- 5.44 10.579% * 1.2162% (0.13 0.02 0.02) = 0.437% kept HB3 GLU- 50 - HG3 LYS+ 117 16.51 +/- 7.01 10.014% * 0.7938% (0.09 0.02 0.02) = 0.270% kept Distance limit 5.37 A violated in 9 structures by 2.76 A, kept. Peak 2705 (0.73, 3.44, 66.58 ppm): 8 chemical-shift based assignments, quality = 0.557, support = 0.95, residual support = 15.3: QG2 ILE 48 - HA VAL 62 5.46 +/- 2.11 33.820% * 34.1687% (0.43 1.12 23.53) = 63.697% kept HG3 LYS+ 66 - HA VAL 62 8.90 +/- 2.35 12.492% * 39.2037% (0.75 0.75 0.99) = 26.996% kept QD1 ILE 68 - HA VAL 62 10.82 +/- 2.12 6.292% * 24.4048% (0.89 0.39 0.02) = 8.464% kept QG2 VAL 40 - HA VAL 62 12.66 +/- 2.75 5.509% * 1.1554% (0.82 0.02 0.02) = 0.351% kept HG2 PRO 59 - HA VAL 62 8.52 +/- 2.80 21.169% * 0.1931% (0.14 0.02 0.02) = 0.225% kept HG3 LYS+ 44 - HA VAL 62 10.48 +/- 4.04 15.322% * 0.1931% (0.14 0.02 1.86) = 0.163% kept QG2 ILE 101 - HA VAL 62 15.13 +/- 3.97 2.866% * 0.4697% (0.34 0.02 0.02) = 0.074% HG LEU 74 - HA VAL 62 16.28 +/- 3.40 2.530% * 0.2114% (0.15 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 1 structures by 0.15 A, kept. Peak 2706 (0.69, 1.77, 25.28 ppm): 8 chemical-shift based assignments, quality = 0.318, support = 0.744, residual support = 3.01: QD1 ILE 19 - HG2 PRO 31 4.58 +/- 2.27 26.508% * 26.4618% (0.34 0.55 3.64) = 43.642% kept HG12 ILE 19 - HG2 PRO 31 5.83 +/- 2.25 11.769% * 49.5374% (0.34 1.03 3.64) = 36.272% kept HG LEU 67 - HG2 PRO 31 7.41 +/- 2.66 13.948% * 21.3215% (0.22 0.69 0.54) = 18.503% kept QG2 VAL 94 - HG2 PRO 31 8.07 +/- 2.75 12.609% * 0.9621% (0.34 0.02 0.02) = 0.755% kept HG2 PRO 59 - HG2 PRO 31 13.23 +/- 3.47 6.982% * 0.5836% (0.21 0.02 0.02) = 0.254% kept QG1 VAL 62 - HG2 PRO 31 11.07 +/- 2.86 5.987% * 0.6224% (0.22 0.02 0.02) = 0.232% kept QG2 ILE 48 - HG2 PRO 31 7.52 +/- 2.61 13.166% * 0.2142% (0.08 0.02 0.85) = 0.175% kept QG2 ILE 101 - HG2 PRO 31 9.21 +/- 2.68 9.031% * 0.2970% (0.11 0.02 0.02) = 0.167% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2708 (8.96, 1.03, 24.99 ppm): 5 chemical-shift based assignments, quality = 0.0442, support = 2.77, residual support = 9.81: HN PHE 21 - HG2 LYS+ 20 3.94 +/- 0.68 55.452% * 27.7676% (0.03 3.68 13.66) = 60.364% kept HN MET 97 - HG2 LYS+ 20 9.31 +/- 3.01 15.546% * 40.5999% (0.09 1.53 6.02) = 24.744% kept HN ARG+ 22 - HG2 LYS+ 20 6.31 +/- 1.22 18.059% * 16.2724% (0.04 1.34 0.60) = 11.521% kept HN LEU 17 - HG2 LYS+ 20 9.51 +/- 2.15 7.717% * 8.1145% (0.09 0.30 0.02) = 2.455% kept HN THR 96 - HG2 LYS+ 20 11.55 +/- 2.67 3.226% * 7.2457% (0.03 0.71 0.02) = 0.916% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.83, 1.46, 25.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2711 (8.32, 1.46, 24.97 ppm): 6 chemical-shift based assignments, quality = 0.0184, support = 3.11, residual support = 6.6: HN GLU- 109 - HG3 LYS+ 108 3.83 +/- 1.06 87.169% * 86.6056% (0.02 3.13 6.63) = 99.609% kept HN ASN 76 - HG3 LYS+ 108 18.03 +/- 4.60 2.815% * 3.5904% (0.12 0.02 0.02) = 0.133% kept HN GLY 114 - HG3 LYS+ 108 15.44 +/- 2.75 2.263% * 3.5193% (0.12 0.02 0.02) = 0.105% kept HN ALA 91 - HG3 LYS+ 108 13.85 +/- 2.81 5.594% * 1.1082% (0.04 0.02 0.02) = 0.082% HN GLU- 50 - HG3 LYS+ 108 23.95 +/- 6.01 1.364% * 2.1777% (0.07 0.02 0.02) = 0.039% HN VAL 99 - HG3 LYS+ 108 21.47 +/- 4.01 0.794% * 2.9989% (0.10 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2712 (4.79, 0.90, 24.99 ppm): 10 chemical-shift based assignments, quality = 0.0393, support = 3.83, residual support = 26.4: HA ASN 89 - QD1 LEU 90 5.33 +/- 1.16 21.479% * 48.3170% (0.04 4.76 37.73) = 48.131% kept HA ASN 89 - QD1 LEU 17 5.28 +/- 2.43 32.506% * 31.2128% (0.03 3.23 17.51) = 47.054% kept HA LYS+ 113 - QD1 LEU 17 9.73 +/- 2.40 4.773% * 16.5541% (0.13 0.43 0.10) = 3.664% kept HA PRO 116 - QD1 LEU 17 9.26 +/- 2.92 9.483% * 0.7094% (0.12 0.02 0.02) = 0.312% kept HA ASP- 115 - QD1 LEU 17 9.60 +/- 2.81 8.909% * 0.6153% (0.11 0.02 0.02) = 0.254% kept HA LYS+ 113 - QD1 LEU 90 10.48 +/- 3.02 5.885% * 0.8071% (0.14 0.02 0.02) = 0.220% kept HA PRO 116 - QD1 LEU 90 10.72 +/- 3.33 4.668% * 0.7451% (0.13 0.02 0.02) = 0.161% kept HA ASP- 115 - QD1 LEU 90 11.03 +/- 3.18 4.330% * 0.6463% (0.11 0.02 0.02) = 0.130% kept HA GLU- 107 - QD1 LEU 90 10.87 +/- 3.21 5.591% * 0.2013% (0.04 0.02 0.02) = 0.052% HA GLU- 107 - QD1 LEU 17 12.16 +/- 3.05 2.376% * 0.1916% (0.03 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2713 (4.52, 1.41, 25.08 ppm): 8 chemical-shift based assignments, quality = 0.453, support = 0.0721, residual support = 0.02: HA ASN 89 - HG3 LYS+ 108 13.45 +/- 2.34 25.378% * 46.6920% (0.46 0.09 0.02) = 69.634% kept HA LYS+ 78 - HG3 LYS+ 108 20.43 +/- 4.92 8.262% * 16.9995% (0.80 0.02 0.02) = 8.254% kept HA LEU 17 - HG3 LYS+ 108 17.43 +/- 4.54 14.614% * 5.9158% (0.28 0.02 0.02) = 5.080% kept HA THR 79 - HG3 LYS+ 108 19.09 +/- 5.51 14.932% * 5.3529% (0.25 0.02 0.02) = 4.697% kept HA VAL 73 - HG3 LYS+ 108 17.31 +/- 3.70 13.346% * 5.1190% (0.24 0.02 0.02) = 4.015% kept HA LYS+ 55 - HG3 LYS+ 108 24.70 +/- 7.40 7.947% * 8.4417% (0.40 0.02 0.02) = 3.942% kept HB THR 46 - HG3 LYS+ 108 25.40 +/- 5.33 5.061% * 8.4417% (0.40 0.02 0.02) = 2.511% kept HA SER 77 - HG3 LYS+ 108 19.52 +/- 4.97 10.459% * 3.0373% (0.14 0.02 0.02) = 1.867% kept Distance limit 5.50 A violated in 19 structures by 5.25 A, eliminated. Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 16 chemical-shift based assignments, quality = 0.277, support = 4.57, residual support = 37.1: HA ASN 89 - QB ALA 103 3.53 +/- 0.41 47.883% * 26.5381% (0.09 6.07 50.84) = 72.889% kept HB THR 46 - HG2 LYS+ 32 11.57 +/- 4.10 11.885% * 22.1143% (0.87 0.51 0.13) = 15.076% kept HA LYS+ 55 - HG2 LYS+ 32 16.53 +/- 4.39 5.481% * 24.7729% (0.87 0.57 0.02) = 7.788% kept HA ASN 89 - HG2 LYS+ 32 13.32 +/- 3.58 2.110% * 18.7922% (0.53 0.72 0.02) = 2.274% kept HA VAL 73 - QB ALA 103 7.41 +/- 1.73 9.372% * 1.7722% (0.06 0.60 0.02) = 0.953% kept HA LYS+ 55 - QB ALA 103 13.91 +/- 5.02 4.408% * 2.8623% (0.14 0.40 0.02) = 0.724% kept HA CYS 123 - HG2 LYS+ 32 21.24 +/- 7.43 2.483% * 0.7051% (0.71 0.02 0.02) = 0.100% kept HA ASN 76 - HG2 LYS+ 32 17.49 +/- 3.47 1.556% * 0.5341% (0.54 0.02 0.02) = 0.048% HA VAL 73 - HG2 LYS+ 32 12.16 +/- 1.99 1.868% * 0.3525% (0.35 0.02 0.02) = 0.038% HA SER 77 - HG2 LYS+ 32 19.35 +/- 3.68 0.553% * 0.7897% (0.79 0.02 0.02) = 0.025% HA SER 77 - QB ALA 103 11.82 +/- 2.66 3.133% * 0.1314% (0.13 0.02 0.02) = 0.024% HA ASN 76 - QB ALA 103 9.92 +/- 1.95 3.459% * 0.0889% (0.09 0.02 0.02) = 0.018% HA LYS+ 78 - HG2 LYS+ 32 20.95 +/- 4.14 1.182% * 0.2448% (0.25 0.02 0.02) = 0.017% HB THR 46 - QB ALA 103 12.46 +/- 2.68 1.876% * 0.1436% (0.14 0.02 0.02) = 0.015% HA CYS 123 - QB ALA 103 13.26 +/- 3.49 1.449% * 0.1173% (0.12 0.02 0.02) = 0.010% HA LYS+ 78 - QB ALA 103 13.17 +/- 2.35 1.303% * 0.0407% (0.04 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2715 (4.35, 1.44, 25.03 ppm): 11 chemical-shift based assignments, quality = 0.401, support = 0.0607, residual support = 0.02: HA ASN 89 - HG3 LYS+ 108 13.45 +/- 2.34 20.821% * 29.0782% (0.42 1.00 0.09 0.02) = 54.374% kept HA LYS+ 117 - HG3 LYS+ 108 17.92 +/- 4.88 14.943% * 6.9093% (0.48 1.00 0.02 0.02) = 9.273% kept T HA ALA 37 - HG3 LYS+ 108 27.18 +/- 5.36 3.933% * 23.7785% (0.16 10.00 0.02 0.02) = 8.398% kept HA VAL 73 - HG3 LYS+ 108 17.31 +/- 3.70 11.666% * 7.6297% (0.52 1.00 0.02 0.02) = 7.994% kept HA VAL 94 - HG3 LYS+ 108 16.54 +/- 4.75 15.051% * 4.6728% (0.32 1.00 0.02 0.02) = 6.316% kept HA1 GLY 26 - HG3 LYS+ 108 23.23 +/- 5.65 5.674% * 7.6870% (0.53 1.00 0.02 0.02) = 3.917% kept HA2 GLY 26 - HG3 LYS+ 108 22.66 +/- 5.71 6.842% * 6.1690% (0.42 1.00 0.02 0.02) = 3.791% kept HA LYS+ 60 - HG3 LYS+ 108 25.84 +/- 8.90 6.588% * 2.8914% (0.20 1.00 0.02 0.02) = 1.711% kept HB THR 61 - HG3 LYS+ 108 26.37 +/- 6.89 3.180% * 5.2920% (0.36 1.00 0.02 0.02) = 1.512% kept HA ASN 57 - HG3 LYS+ 108 25.64 +/- 8.34 7.565% * 2.1420% (0.15 1.00 0.02 0.02) = 1.455% kept HA THR 38 - HG3 LYS+ 108 26.34 +/- 4.20 3.737% * 3.7500% (0.26 1.00 0.02 0.02) = 1.259% kept Distance limit 5.50 A violated in 17 structures by 4.91 A, eliminated. Peak unassigned. Peak 2716 (4.36, 1.33, 25.04 ppm): 24 chemical-shift based assignments, quality = 0.432, support = 5.62, residual support = 46.7: HA ASN 89 - QB ALA 103 3.53 +/- 0.41 34.894% * 62.5896% (0.43 6.07 50.84) = 91.800% kept HA LYS+ 117 - QB ALA 103 9.29 +/- 3.03 8.526% * 8.8594% (0.54 0.68 0.02) = 3.175% kept HA VAL 73 - QB ALA 103 7.41 +/- 1.73 6.691% * 7.8936% (0.54 0.60 0.02) = 2.220% kept HA LYS+ 117 - HG3 LYS+ 20 13.71 +/- 4.95 6.987% * 4.7583% (0.37 0.53 1.98) = 1.397% kept HA ASN 89 - HG3 LYS+ 20 10.82 +/- 2.96 2.127% * 7.7063% (0.29 1.10 2.30) = 0.689% kept HA ASN 57 - QB ALA 103 15.00 +/- 4.78 1.438% * 4.8260% (0.29 0.70 0.02) = 0.292% kept HA VAL 94 - QB ALA 103 7.84 +/- 1.87 5.020% * 1.0072% (0.19 0.23 0.02) = 0.213% kept HA2 GLY 26 - QB ALA 103 11.46 +/- 3.35 3.448% * 0.2566% (0.53 0.02 0.02) = 0.037% HA1 GLY 26 - QB ALA 103 12.11 +/- 3.35 3.517% * 0.2417% (0.50 0.02 0.02) = 0.036% HA TRP 51 - QB ALA 103 12.10 +/- 4.22 7.968% * 0.0808% (0.17 0.02 0.02) = 0.027% HA2 GLY 26 - HG3 LYS+ 20 9.57 +/- 1.80 2.744% * 0.1751% (0.36 0.02 0.02) = 0.020% HA VAL 73 - HG3 LYS+ 20 10.12 +/- 2.39 2.628% * 0.1782% (0.37 0.02 0.02) = 0.020% HA THR 38 - QB ALA 103 13.91 +/- 3.23 2.275% * 0.2001% (0.42 0.02 0.02) = 0.019% HA1 GLY 26 - HG3 LYS+ 20 10.26 +/- 1.94 1.883% * 0.1649% (0.34 0.02 0.02) = 0.013% HA LYS+ 60 - QB ALA 103 14.50 +/- 3.75 1.022% * 0.1694% (0.35 0.02 0.02) = 0.007% HA ALA 37 - QB ALA 103 15.20 +/- 3.46 1.081% * 0.1482% (0.31 0.02 0.02) = 0.007% HA LYS+ 60 - HG3 LYS+ 20 13.56 +/- 2.93 1.067% * 0.1156% (0.24 0.02 0.80) = 0.005% HB THR 61 - HG3 LYS+ 20 13.04 +/- 3.17 1.605% * 0.0735% (0.15 0.02 0.02) = 0.005% HA THR 38 - HG3 LYS+ 20 14.47 +/- 2.82 0.787% * 0.1365% (0.28 0.02 0.02) = 0.005% HA VAL 94 - HG3 LYS+ 20 12.13 +/- 3.25 1.739% * 0.0609% (0.13 0.02 1.49) = 0.004% HB THR 61 - QB ALA 103 14.52 +/- 2.46 0.703% * 0.1076% (0.22 0.02 0.02) = 0.003% HA ASN 57 - HG3 LYS+ 20 16.88 +/- 3.44 0.595% * 0.0940% (0.20 0.02 0.02) = 0.002% HA ALA 37 - HG3 LYS+ 20 16.65 +/- 3.10 0.490% * 0.1012% (0.21 0.02 0.02) = 0.002% HA TRP 51 - HG3 LYS+ 20 13.68 +/- 1.75 0.766% * 0.0551% (0.11 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2717 (4.30, 0.91, 25.09 ppm): 26 chemical-shift based assignments, quality = 0.328, support = 2.39, residual support = 10.0: HA ASN 89 - QD1 LEU 17 5.28 +/- 2.43 12.031% * 40.0389% (0.33 3.23 17.51) = 45.011% kept HA LEU 90 - QD1 LEU 17 6.75 +/- 3.64 11.645% * 27.9358% (0.35 2.16 5.55) = 30.398% kept HA VAL 73 - QD1 LEU 17 7.60 +/- 3.10 7.552% * 19.4871% (0.31 1.72 1.58) = 13.752% kept HA ILE 29 - QD1 LEU 17 8.38 +/- 3.58 12.128% * 4.2939% (0.27 0.43 4.02) = 4.866% kept HA PRO 104 - QD1 LEU 17 6.84 +/- 2.93 9.198% * 4.6914% (0.37 0.34 0.02) = 4.032% kept HA SER 85 - QD1 LEU 17 7.44 +/- 2.48 6.132% * 1.4393% (0.11 0.36 0.02) = 0.825% kept HA ARG+ 84 - QD1 LEU 17 9.03 +/- 3.35 8.451% * 0.7484% (0.08 0.26 3.26) = 0.591% kept HA ALA 91 - QD1 LEU 17 8.04 +/- 3.56 8.287% * 0.5328% (0.12 0.12 0.11) = 0.413% kept HA THR 106 - QD1 LEU 17 10.24 +/- 3.27 1.643% * 0.2202% (0.30 0.02 0.02) = 0.034% HA PRO 112 - QD1 LEU 17 10.80 +/- 1.93 1.860% * 0.1184% (0.16 0.02 0.02) = 0.021% HA ILE 29 - HG3 LYS+ 63 13.84 +/- 3.92 6.494% * 0.0268% (0.04 0.02 0.02) = 0.016% HA PRO 52 - QD1 LEU 17 13.37 +/- 4.83 1.990% * 0.0801% (0.11 0.02 0.02) = 0.015% HD3 PRO 59 - QD1 LEU 17 13.15 +/- 5.65 1.625% * 0.0801% (0.11 0.02 0.02) = 0.012% HA PRO 52 - HG3 LYS+ 63 12.72 +/- 5.24 6.696% * 0.0108% (0.01 0.02 0.02) = 0.007% HA VAL 65 - QD1 LEU 17 13.96 +/- 3.27 0.498% * 0.0641% (0.09 0.02 0.02) = 0.003% HD3 PRO 59 - HG3 LYS+ 63 9.74 +/- 2.57 1.305% * 0.0108% (0.01 0.02 0.02) = 0.001% HA VAL 65 - HG3 LYS+ 63 8.83 +/- 0.54 1.268% * 0.0087% (0.01 0.02 0.02) = 0.001% HA PRO 104 - HG3 LYS+ 63 22.46 +/- 3.94 0.154% * 0.0369% (0.05 0.02 0.02) = 0.001% HA THR 106 - HG3 LYS+ 63 25.28 +/- 5.26 0.173% * 0.0298% (0.04 0.02 0.02) = 0.000% HA PRO 112 - HG3 LYS+ 63 22.79 +/- 5.73 0.263% * 0.0160% (0.02 0.02 0.02) = 0.000% HA ASN 89 - HG3 LYS+ 63 21.45 +/- 3.49 0.116% * 0.0335% (0.05 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 63 21.41 +/- 3.59 0.120% * 0.0306% (0.04 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 63 23.06 +/- 5.43 0.103% * 0.0349% (0.05 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 63 24.13 +/- 4.71 0.082% * 0.0120% (0.02 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 63 23.27 +/- 3.33 0.090% * 0.0108% (0.01 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 63 24.91 +/- 4.53 0.096% * 0.0077% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2718 (4.27, 1.43, 25.01 ppm): 15 chemical-shift based assignments, quality = 0.287, support = 4.0, residual support = 29.8: O HA LYS+ 108 - HG3 LYS+ 108 2.65 +/- 0.56 76.449% * 92.3902% (0.29 10.0 4.01 29.91) = 99.616% kept HA THR 106 - HG3 LYS+ 108 7.92 +/- 0.95 4.802% * 4.8606% (0.24 1.0 1.26 0.22) = 0.329% kept HD3 PRO 59 - HG3 LYS+ 108 24.82 +/- 8.16 6.810% * 0.1788% (0.56 1.0 0.02 0.02) = 0.017% HA ASN 89 - HG3 LYS+ 108 13.45 +/- 2.34 1.167% * 0.8726% (0.57 1.0 0.09 0.02) = 0.014% HA ALA 91 - HG3 LYS+ 108 13.62 +/- 3.76 1.654% * 0.1721% (0.53 1.0 0.02 0.02) = 0.004% HA GLU- 56 - HG3 LYS+ 108 25.73 +/- 7.71 1.410% * 0.1721% (0.53 1.0 0.02 0.02) = 0.003% HA SER 85 - HG3 LYS+ 108 13.54 +/- 3.30 1.202% * 0.1788% (0.56 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HG3 LYS+ 108 14.69 +/- 4.27 1.050% * 0.1949% (0.61 1.0 0.02 0.02) = 0.003% HA VAL 65 - HG3 LYS+ 108 26.04 +/- 6.64 0.758% * 0.1902% (0.59 1.0 0.02 0.02) = 0.002% HA PRO 59 - HG3 LYS+ 108 25.51 +/- 8.75 1.499% * 0.0847% (0.26 1.0 0.02 0.02) = 0.002% HA VAL 73 - HG3 LYS+ 108 17.31 +/- 3.70 1.004% * 0.1231% (0.38 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HG3 LYS+ 108 18.02 +/- 4.19 0.590% * 0.2020% (0.63 1.0 0.02 0.02) = 0.002% HA2 GLY 114 - HG3 LYS+ 108 16.76 +/- 3.13 0.496% * 0.1496% (0.47 1.0 0.02 0.02) = 0.001% HA PRO 52 - HG3 LYS+ 108 25.00 +/- 7.03 0.254% * 0.1788% (0.56 1.0 0.02 0.02) = 0.001% HA LEU 90 - HG3 LYS+ 108 14.32 +/- 2.90 0.854% * 0.0514% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2719 (3.44, 3.44, 66.51 ppm): 1 diagonal assignment: HA VAL 62 - HA VAL 62 (0.96) kept Peak 2720 (3.45, 0.89, 25.09 ppm): 18 chemical-shift based assignments, quality = 0.101, support = 4.18, residual support = 31.0: HA ASN 89 - QD1 LEU 90 5.33 +/- 1.16 20.383% * 61.9142% (0.12 1.00 4.76 37.73) = 70.396% kept HA ASN 89 - QD1 LEU 17 5.28 +/- 2.43 25.901% * 17.3970% (0.05 1.00 3.23 17.51) = 25.136% kept HD3 PRO 31 - QD1 LEU 90 11.46 +/- 3.78 4.888% * 10.3592% (0.19 1.00 0.48 0.02) = 2.825% kept T HA VAL 80 - QD1 LEU 17 11.68 +/- 3.33 3.315% * 2.7496% (0.12 10.00 0.02 0.02) = 0.508% kept HB2 SER 69 - QD1 LEU 90 12.63 +/- 4.48 2.771% * 2.1880% (0.10 1.00 0.19 0.02) = 0.338% kept HA1 GLY 71 - QD1 LEU 90 11.07 +/- 3.92 8.538% * 0.4571% (0.20 1.00 0.02 0.02) = 0.218% kept HA VAL 80 - QD1 LEU 90 12.86 +/- 2.85 3.732% * 0.6640% (0.29 1.00 0.02 0.02) = 0.138% kept T HA VAL 62 - QD1 LEU 17 14.20 +/- 3.15 1.007% * 2.0011% (0.09 10.00 0.02 0.02) = 0.112% kept HD3 PRO 31 - QD1 LEU 17 8.22 +/- 2.58 10.860% * 0.1783% (0.08 1.00 0.02 0.02) = 0.108% kept T HA ILE 48 - QD1 LEU 17 11.81 +/- 3.37 2.263% * 0.6329% (0.03 10.00 0.02 0.02) = 0.080% HA1 GLY 71 - QD1 LEU 17 9.34 +/- 2.60 4.243% * 0.1893% (0.08 1.00 0.02 0.02) = 0.045% HA VAL 62 - QD1 LEU 90 17.09 +/- 3.90 0.849% * 0.4832% (0.21 1.00 0.02 0.02) = 0.023% HB2 SER 69 - QD1 LEU 17 10.13 +/- 2.77 3.443% * 0.0940% (0.04 1.00 0.02 0.02) = 0.018% HA ILE 48 - QD1 LEU 90 15.33 +/- 4.28 1.758% * 0.1528% (0.07 1.00 0.02 0.02) = 0.015% HB THR 79 - QD1 LEU 90 14.90 +/- 2.66 0.987% * 0.2498% (0.11 1.00 0.02 0.02) = 0.014% HA THR 39 - QD1 LEU 90 16.23 +/- 4.50 1.586% * 0.1317% (0.06 1.00 0.02 0.02) = 0.012% HB THR 79 - QD1 LEU 17 13.87 +/- 3.88 1.393% * 0.1034% (0.05 1.00 0.02 0.02) = 0.008% HA THR 39 - QD1 LEU 17 13.37 +/- 2.70 2.082% * 0.0545% (0.02 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2721 (2.96, 1.42, 25.07 ppm): 5 chemical-shift based assignments, quality = 0.342, support = 0.02, residual support = 0.02: HA1 GLY 58 - HG3 LYS+ 108 24.40 +/- 7.42 15.238% * 33.2067% (0.50 0.02 0.02) = 28.066% kept HB2 PHE 21 - HG3 LYS+ 108 20.63 +/- 4.47 14.513% * 30.4940% (0.46 0.02 0.02) = 24.547% kept HE3 LYS+ 113 - HG3 LYS+ 108 16.42 +/- 3.11 26.910% * 14.4524% (0.22 0.02 0.02) = 21.571% kept HE2 LYS+ 117 - HG3 LYS+ 108 19.52 +/- 5.07 19.657% * 12.9039% (0.19 0.02 0.02) = 14.069% kept HB3 ASN 76 - HG3 LYS+ 108 17.96 +/- 5.21 23.683% * 8.9429% (0.13 0.02 0.02) = 11.747% kept Distance limit 5.50 A violated in 20 structures by 6.27 A, eliminated. Peak unassigned. Peak 2722 (2.92, 1.34, 25.00 ppm): 8 chemical-shift based assignments, quality = 0.257, support = 1.59, residual support = 3.33: HG3 MET 97 - HG3 LYS+ 20 7.65 +/- 3.28 20.782% * 25.8000% (0.34 0.98 6.02) = 36.421% kept HA1 GLY 58 - QB ALA 103 13.09 +/- 4.74 10.833% * 32.9220% (0.22 1.97 1.61) = 24.226% kept HE3 LYS+ 60 - HG3 LYS+ 20 13.09 +/- 4.26 10.151% * 28.1831% (0.34 1.07 0.80) = 19.433% kept HB2 HIS+ 98 - HG3 LYS+ 20 7.14 +/- 2.95 24.103% * 11.6389% (0.05 2.87 3.14) = 19.056% kept HG3 MET 97 - QB ALA 103 10.10 +/- 2.49 12.927% * 0.5189% (0.34 0.02 0.02) = 0.456% kept HE3 LYS+ 60 - QB ALA 103 14.22 +/- 4.15 5.748% * 0.5189% (0.34 0.02 0.02) = 0.203% kept HA1 GLY 58 - HG3 LYS+ 20 13.48 +/- 2.96 7.003% * 0.3379% (0.22 0.02 0.02) = 0.161% kept HB2 HIS+ 98 - QB ALA 103 10.47 +/- 1.87 8.453% * 0.0802% (0.05 0.02 0.02) = 0.046% Distance limit 5.50 A violated in 4 structures by 0.54 A, kept. Peak 2723 (2.90, 1.29, 24.93 ppm): 8 chemical-shift based assignments, quality = 0.329, support = 1.39, residual support = 1.21: HA1 GLY 58 - QB ALA 103 13.09 +/- 4.74 12.448% * 55.1907% (0.23 1.97 1.61) = 54.906% kept HA1 GLY 58 - HG2 LYS+ 32 14.40 +/- 4.64 12.607% * 40.8040% (0.45 0.75 0.78) = 41.110% kept HB2 HIS+ 98 - HG2 LYS+ 32 11.85 +/- 3.30 12.951% * 1.3315% (0.56 0.02 0.02) = 1.378% kept HB2 HIS+ 98 - QB ALA 103 10.47 +/- 1.87 13.735% * 0.6852% (0.29 0.02 0.02) = 0.752% kept HG3 MET 97 - HG2 LYS+ 32 11.29 +/- 3.50 14.893% * 0.5983% (0.25 0.02 0.02) = 0.712% kept HE3 LYS+ 60 - HG2 LYS+ 32 15.47 +/- 4.86 9.015% * 0.7147% (0.30 0.02 0.02) = 0.515% kept HG3 MET 97 - QB ALA 103 10.10 +/- 2.49 18.572% * 0.3079% (0.13 0.02 0.02) = 0.457% kept HE3 LYS+ 60 - QB ALA 103 14.22 +/- 4.15 5.780% * 0.3678% (0.15 0.02 0.02) = 0.170% kept Distance limit 5.50 A violated in 7 structures by 1.21 A, kept. Peak 2727 (2.06, 3.43, 66.46 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 3.12, residual support = 46.3: O HB VAL 62 - HA VAL 62 2.63 +/- 0.33 82.822% * 88.2959% (0.37 10.0 3.13 46.53) = 99.419% kept HA1 GLY 58 - HA VAL 62 8.80 +/- 2.52 6.626% * 3.1274% (0.13 1.0 1.99 6.58) = 0.282% kept HB2 GLU- 45 - HA VAL 62 9.07 +/- 3.49 5.294% * 2.6619% (0.63 1.0 0.36 4.19) = 0.192% kept HG3 ARG+ 53 - HA VAL 62 13.15 +/- 3.61 1.458% * 5.2502% (0.86 1.0 0.52 0.02) = 0.104% kept HB3 GLU- 75 - HA VAL 62 19.15 +/- 3.92 0.406% * 0.1822% (0.77 1.0 0.02 0.02) = 0.001% HB2 LEU 43 - HA VAL 62 11.95 +/- 2.46 1.376% * 0.0376% (0.16 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HA VAL 62 19.75 +/- 2.91 0.306% * 0.0883% (0.37 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 62 24.75 +/- 4.39 0.128% * 0.1389% (0.59 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 62 23.98 +/- 5.40 0.338% * 0.0478% (0.20 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 62 25.02 +/- 5.15 0.255% * 0.0597% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 62 23.64 +/- 5.05 0.316% * 0.0478% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HA VAL 62 24.61 +/- 5.21 0.496% * 0.0291% (0.12 1.0 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 62 29.04 +/- 7.90 0.178% * 0.0331% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2739 (1.67, 1.43, 24.98 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 0.02, residual support = 0.02: HG3 ARG+ 84 - HG3 LYS+ 108 14.83 +/- 5.15 33.419% * 14.2171% (0.26 0.02 0.02) = 29.132% kept HD3 LYS+ 55 - HG3 LYS+ 108 25.53 +/- 7.26 16.100% * 22.5711% (0.41 0.02 0.02) = 22.280% kept HB3 MET 126 - HG3 LYS+ 108 24.04 +/- 7.36 13.880% * 25.5622% (0.47 0.02 0.02) = 21.754% kept HB VAL 99 - HG3 LYS+ 108 21.51 +/- 3.74 10.644% * 22.5711% (0.41 0.02 0.02) = 14.730% kept HB3 MET 97 - HG3 LYS+ 108 21.17 +/- 5.11 14.047% * 8.3404% (0.15 0.02 0.02) = 7.183% kept HB3 ARG+ 22 - HG3 LYS+ 108 21.55 +/- 4.56 11.911% * 6.7381% (0.12 0.02 0.02) = 4.921% kept Distance limit 3.19 A violated in 20 structures by 8.57 A, eliminated. Peak unassigned. Peak 2763 (1.43, 1.43, 24.98 ppm): 1 diagonal assignment: HG3 LYS+ 108 - HG3 LYS+ 108 (0.52) kept Peak 2776 (1.15, 1.46, 25.00 ppm): 8 chemical-shift based assignments, quality = 0.0884, support = 0.02, residual support = 0.116: QG2 THR 106 - HG3 LYS+ 108 7.25 +/- 1.38 47.280% * 12.5236% (0.08 0.02 0.22) = 47.308% kept HG3 PRO 59 - HG3 LYS+ 108 25.25 +/- 8.84 12.129% * 20.6480% (0.13 0.02 0.02) = 20.010% kept HG LEU 74 - HG3 LYS+ 108 17.62 +/- 3.70 5.147% * 23.6228% (0.15 0.02 0.02) = 9.715% kept HD3 LYS+ 111 - HG3 LYS+ 108 12.01 +/- 2.59 14.786% * 6.6183% (0.04 0.02 0.02) = 7.818% kept HB3 LYS+ 66 - HG3 LYS+ 108 23.88 +/- 6.57 8.477% * 8.9338% (0.06 0.02 0.02) = 6.051% kept HB2 LEU 74 - HG3 LYS+ 108 17.17 +/- 3.94 5.933% * 9.7860% (0.06 0.02 0.02) = 4.639% kept QB ALA 33 - HG3 LYS+ 108 19.71 +/- 4.33 4.205% * 8.9338% (0.06 0.02 0.02) = 3.001% kept HG3 LYS+ 32 - HG3 LYS+ 108 23.14 +/- 4.96 2.042% * 8.9338% (0.06 0.02 0.02) = 1.458% kept Distance limit 4.23 A violated in 15 structures by 2.62 A, eliminated. Peak unassigned. Peak 2783 (1.04, 1.03, 24.97 ppm): 2 chemical-shift based assignments, quality = 0.0603, support = 4.19, residual support = 21.4: HG LEU 74 - HG2 LYS+ 20 5.79 +/- 2.73 46.789% * 89.5512% (0.06 4.59 23.94) = 88.285% kept HG13 ILE 100 - HG2 LYS+ 20 5.09 +/- 3.00 53.211% * 10.4488% (0.03 1.19 2.63) = 11.715% kept Distance limit 3.65 A violated in 1 structures by 0.11 A, kept. Peak 2798 (0.87, 0.86, 25.07 ppm): 3 diagonal assignments: QD1 LEU 90 - QD1 LEU 90 (0.94) kept HG3 LYS+ 117 - HG3 LYS+ 117 (0.25) kept HG2 LYS+ 117 - HG2 LYS+ 117 (0.16) kept Peak 2813 (0.42, 3.44, 66.50 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 4.93, residual support = 23.5: T QD1 ILE 48 - HA VAL 62 3.48 +/- 1.73 80.927% * 90.3252% (0.43 10.00 5.00 23.53) = 97.538% kept HG12 ILE 48 - HA VAL 62 5.81 +/- 1.59 19.073% * 9.6748% (0.43 1.00 2.14 23.53) = 2.462% kept Distance limit 5.50 A violated in 1 structures by 0.20 A, kept. Peak 2824 (8.52, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2826 (4.59, 1.48, 24.80 ppm): 3 chemical-shift based assignments, quality = 0.155, support = 3.7, residual support = 43.5: O HA LYS+ 72 - HG3 LYS+ 72 2.68 +/- 0.64 92.496% * 97.9176% (0.15 10.0 3.70 43.55) = 99.848% kept HA ASN 89 - HG3 LYS+ 72 9.66 +/- 3.53 7.166% * 1.9110% (0.13 1.0 0.46 0.02) = 0.151% kept HA ASP- 25 - HG3 LYS+ 72 21.33 +/- 2.91 0.338% * 0.1714% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2827 (4.54, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2828 (4.48, 1.13, 24.84 ppm): 14 chemical-shift based assignments, quality = 0.519, support = 3.65, residual support = 42.3: O HA LYS+ 32 - HG3 LYS+ 32 3.57 +/- 0.43 55.583% * 95.4014% (0.52 10.0 3.67 42.49) = 99.567% kept HB THR 46 - HG3 LYS+ 32 11.65 +/- 4.12 13.376% * 0.9175% (0.13 1.0 0.80 0.13) = 0.230% kept HA ASN 89 - HG3 LYS+ 32 13.74 +/- 3.92 3.020% * 2.9349% (0.45 1.0 0.71 0.02) = 0.166% kept HA CYS 123 - HG3 LYS+ 32 21.60 +/- 7.77 5.219% * 0.0797% (0.43 1.0 0.02 0.02) = 0.008% HA ALA 103 - HG3 LYS+ 32 13.86 +/- 4.23 4.133% * 0.1004% (0.55 1.0 0.02 0.02) = 0.008% HA ASN 76 - HG3 LYS+ 32 18.01 +/- 3.52 2.602% * 0.1052% (0.57 1.0 0.02 0.02) = 0.005% HA VAL 73 - HG3 LYS+ 32 12.82 +/- 2.18 2.893% * 0.0714% (0.39 1.0 0.02 0.02) = 0.004% HA ILE 101 - HG3 LYS+ 32 14.48 +/- 2.89 1.965% * 0.0691% (0.38 1.0 0.02 0.02) = 0.003% HA ILE 100 - HG3 LYS+ 32 13.68 +/- 2.72 1.754% * 0.0744% (0.41 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HG3 LYS+ 32 13.53 +/- 4.38 2.444% * 0.0448% (0.24 1.0 0.02 0.02) = 0.002% HA LYS+ 55 - HG3 LYS+ 32 16.78 +/- 4.44 3.800% * 0.0230% (0.13 1.0 0.02 0.02) = 0.002% HA PRO 86 - HG3 LYS+ 32 17.26 +/- 3.45 0.959% * 0.0850% (0.46 1.0 0.02 0.02) = 0.002% HA SER 77 - HG3 LYS+ 32 19.85 +/- 3.73 0.801% * 0.0639% (0.35 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG3 LYS+ 32 14.29 +/- 2.23 1.450% * 0.0292% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2829 (3.13, 1.50, 24.80 ppm): 8 chemical-shift based assignments, quality = 0.504, support = 2.11, residual support = 43.5: O T HE3 LYS+ 72 - HG3 LYS+ 72 2.74 +/- 0.57 88.174% * 96.9653% (0.50 10.0 10.00 2.11 43.55) = 99.972% kept T HE3 LYS+ 81 - HG3 LYS+ 72 18.81 +/- 4.41 1.181% * 0.9761% (0.51 1.0 10.00 0.02 0.02) = 0.013% T HE3 LYS+ 117 - HG3 LYS+ 72 19.53 +/- 4.85 0.618% * 0.9589% (0.50 1.0 10.00 0.02 0.02) = 0.007% T HE3 LYS+ 108 - HG3 LYS+ 72 19.98 +/- 3.98 0.324% * 0.9589% (0.50 1.0 10.00 0.02 0.02) = 0.004% HB3 HIS+ 98 - HG3 LYS+ 72 11.48 +/- 2.36 3.896% * 0.0593% (0.31 1.0 1.00 0.02 0.02) = 0.003% HD3 PRO 35 - HG3 LYS+ 72 12.10 +/- 3.60 4.247% * 0.0218% (0.11 1.0 1.00 0.02 0.02) = 0.001% HD2 ARG+ 53 - HG3 LYS+ 72 21.35 +/- 5.19 0.777% * 0.0334% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 72 17.98 +/- 4.88 0.784% * 0.0262% (0.14 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 2830 (2.81, 1.12, 24.83 ppm): 8 chemical-shift based assignments, quality = 0.641, support = 2.81, residual support = 42.3: O HE3 LYS+ 32 - HG3 LYS+ 32 3.25 +/- 0.51 72.927% * 93.9201% (0.64 10.0 2.81 42.49) = 99.648% kept HA1 GLY 58 - HG3 LYS+ 32 14.71 +/- 4.79 4.016% * 5.7568% (0.58 1.0 1.35 0.78) = 0.336% kept HA2 GLY 58 - HG3 LYS+ 32 15.44 +/- 5.18 4.554% * 0.0861% (0.59 1.0 0.02 0.78) = 0.006% HB3 ASN 119 - HG3 LYS+ 32 20.55 +/- 6.75 3.896% * 0.0562% (0.38 1.0 0.02 0.02) = 0.003% HB2 ASN 119 - HG3 LYS+ 32 19.95 +/- 7.06 9.380% * 0.0221% (0.15 1.0 0.02 0.02) = 0.003% HE3 LYS+ 111 - HG3 LYS+ 32 22.76 +/- 4.82 1.068% * 0.0993% (0.68 1.0 0.02 0.02) = 0.002% HB3 ASN 89 - HG3 LYS+ 32 14.28 +/- 4.22 1.865% * 0.0373% (0.25 1.0 0.02 0.02) = 0.001% HB3 ASN 57 - HG3 LYS+ 32 17.78 +/- 6.08 2.293% * 0.0221% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2834 (1.57, 1.28, 24.86 ppm): 18 chemical-shift based assignments, quality = 0.325, support = 3.85, residual support = 42.0: O T HB3 LYS+ 32 - HG2 LYS+ 32 2.85 +/- 0.22 22.783% * 73.9514% (0.41 10.0 10.00 3.94 42.49) = 70.598% kept O HD3 LYS+ 32 - HG2 LYS+ 32 2.61 +/- 0.24 29.843% * 22.6229% (0.12 10.0 1.00 3.76 42.49) = 28.290% kept HG LEU 17 - QB ALA 103 6.18 +/- 2.12 9.074% * 1.4124% (0.26 1.0 1.00 0.59 0.02) = 0.537% kept HB3 LEU 90 - QB ALA 103 6.78 +/- 2.16 10.218% * 1.0698% (0.13 1.0 1.00 0.87 0.02) = 0.458% kept HB3 LYS+ 32 - QB ALA 103 11.03 +/- 3.96 6.283% * 0.1945% (0.18 1.0 1.00 0.12 0.02) = 0.051% HG LEU 17 - HG2 LYS+ 32 10.17 +/- 3.13 4.937% * 0.1081% (0.60 1.0 1.00 0.02 0.30) = 0.022% HB ILE 19 - HG2 LYS+ 32 7.50 +/- 1.96 3.898% * 0.1103% (0.61 1.0 1.00 0.02 0.02) = 0.018% HG3 LYS+ 60 - HG2 LYS+ 32 15.40 +/- 5.46 1.920% * 0.1121% (0.62 1.0 1.00 0.02 0.02) = 0.009% HB ILE 19 - QB ALA 103 7.75 +/- 2.44 3.211% * 0.0485% (0.27 1.0 1.00 0.02 0.02) = 0.007% HD3 LYS+ 60 - HG2 LYS+ 32 14.78 +/- 4.90 0.655% * 0.1025% (0.56 1.0 1.00 0.02 0.02) = 0.003% HG13 ILE 29 - QB ALA 103 9.21 +/- 3.07 2.087% * 0.0189% (0.10 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 90 - HG2 LYS+ 32 14.95 +/- 4.17 0.700% * 0.0556% (0.31 1.0 1.00 0.02 0.02) = 0.002% HG13 ILE 29 - HG2 LYS+ 32 10.65 +/- 1.58 0.526% * 0.0429% (0.24 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - QB ALA 103 14.80 +/- 4.35 0.456% * 0.0493% (0.27 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 24 - QB ALA 103 10.26 +/- 3.21 1.317% * 0.0140% (0.08 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - QB ALA 103 11.61 +/- 3.62 1.621% * 0.0099% (0.05 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - QB ALA 103 14.43 +/- 3.49 0.327% * 0.0451% (0.25 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 24 - HG2 LYS+ 32 16.25 +/- 2.31 0.145% * 0.0318% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2839 (1.27, 1.13, 24.80 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 4.55, residual support = 42.5: O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 94.810% * 99.0714% (0.62 10.0 1.00 4.55 42.49) = 99.995% kept T HG LEU 74 - HG3 LYS+ 32 12.39 +/- 2.12 0.381% * 0.7973% (0.50 1.0 10.00 0.02 0.02) = 0.003% QG2 THR 46 - HG3 LYS+ 32 10.17 +/- 3.98 4.133% * 0.0200% (0.13 1.0 1.00 0.02 0.13) = 0.001% HB3 LEU 74 - HG3 LYS+ 32 13.51 +/- 2.31 0.315% * 0.0734% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HG3 LYS+ 32 16.95 +/- 4.35 0.361% * 0.0379% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2840 (1.13, 1.13, 24.80 ppm): 1 diagonal assignment: HG3 LYS+ 32 - HG3 LYS+ 32 (0.63) kept Peak 2843 (8.73, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2844 (6.75, 0.90, 24.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2845 (3.45, 0.89, 24.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2846 (2.49, 0.90, 24.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2847 (1.48, 3.43, 65.83 ppm): 10 chemical-shift based assignments, quality = 0.179, support = 2.29, residual support = 7.17: QB ALA 70 - HB2 SER 69 3.93 +/- 0.55 50.545% * 22.9112% (0.23 0.90 0.48) = 53.792% kept HB3 LEU 67 - HA ILE 48 6.80 +/- 1.71 17.079% * 53.6421% (0.12 4.14 16.13) = 42.556% kept HG LEU 74 - HB2 SER 69 10.97 +/- 2.09 3.182% * 11.5002% (0.06 1.71 2.65) = 1.700% kept HB3 LEU 67 - HB2 SER 69 7.74 +/- 0.98 7.339% * 3.3099% (0.20 0.15 0.67) = 1.128% kept HG LEU 74 - HA ILE 48 13.55 +/- 3.23 1.945% * 7.9654% (0.04 1.96 0.02) = 0.719% kept HB2 LYS+ 72 - HB2 SER 69 7.78 +/- 2.10 15.187% * 0.0938% (0.04 0.02 0.58) = 0.066% QB ALA 70 - HA ILE 48 13.44 +/- 1.96 1.657% * 0.3063% (0.14 0.02 0.02) = 0.024% HD3 LYS+ 108 - HB2 SER 69 22.62 +/- 5.92 1.711% * 0.1336% (0.06 0.02 0.02) = 0.011% HB2 LYS+ 72 - HA ILE 48 15.51 +/- 2.76 1.016% * 0.0567% (0.03 0.02 0.02) = 0.003% HD3 LYS+ 108 - HA ILE 48 25.16 +/- 5.14 0.340% * 0.0808% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2848 (1.42, 0.87, 24.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2851 (0.72, 3.43, 65.93 ppm): 8 chemical-shift based assignments, quality = 0.145, support = 7.55, residual support = 152.4: O QG2 ILE 48 - HA ILE 48 2.61 +/- 0.38 74.307% * 95.2633% (0.15 10.0 7.58 152.94) = 99.657% kept HG LEU 67 - HA ILE 48 7.85 +/- 2.01 8.757% * 1.7255% (0.07 1.0 0.76 16.13) = 0.213% kept QD1 ILE 68 - HA ILE 48 8.78 +/- 2.18 5.875% * 1.0628% (0.13 1.0 0.24 0.02) = 0.088% HG LEU 74 - HA ILE 48 13.55 +/- 3.23 1.432% * 1.6600% (0.03 1.0 1.96 0.02) = 0.033% HG2 PRO 59 - HA ILE 48 8.69 +/- 2.43 4.739% * 0.0492% (0.08 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - HA ILE 48 11.55 +/- 1.95 1.513% * 0.1060% (0.16 1.0 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA ILE 48 10.04 +/- 2.45 2.193% * 0.0492% (0.08 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - HA ILE 48 12.85 +/- 3.18 1.184% * 0.0839% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2852 (9.38, 4.09, 65.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2853 (4.98, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2854 (4.44, 4.09, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2855 (4.25, 4.10, 65.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2856 (4.09, 4.09, 65.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2857 (3.62, 3.63, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2858 (3.54, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2859 (3.55, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.0702, support = 0.02, residual support = 0.02: HA ILE 48 - HB3 SER 69 11.99 +/- 2.46 28.166% * 47.6272% (0.09 0.02 0.02) = 48.044% kept HA ASN 89 - HB3 SER 69 13.20 +/- 3.42 21.796% * 41.4262% (0.08 0.02 0.02) = 32.339% kept HD2 PRO 31 - HB3 SER 69 9.08 +/- 1.87 50.037% * 10.9466% (0.02 0.02 0.02) = 19.617% kept Distance limit 4.44 A violated in 18 structures by 3.89 A, eliminated. Peak unassigned. Peak 2860 (1.55, 4.09, 65.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2865 (9.32, 0.29, 23.82 ppm): 1 chemical-shift based assignment, quality = 0.286, support = 2.84, residual support = 10.7: HN ILE 29 - QD2 LEU 23 4.65 +/- 1.19 100.000% *100.0000% (0.29 2.84 10.67) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.22 A, kept. Peak 2866 (4.79, 0.29, 23.83 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 3.12, residual support = 6.11: HA ASP- 115 - QD2 LEU 23 6.65 +/- 5.40 34.121% * 34.1946% (0.51 3.69 9.73) = 54.423% kept HA PRO 116 - QD2 LEU 23 8.26 +/- 3.62 12.783% * 40.5221% (0.66 3.41 2.28) = 24.163% kept HA LYS+ 113 - QD2 LEU 23 8.66 +/- 4.61 20.198% * 20.9071% (0.83 1.39 1.22) = 19.697% kept HA ASN 89 - QD2 LEU 23 10.08 +/- 2.89 8.025% * 4.0203% (0.22 1.00 1.25) = 1.505% kept HA MET 97 - QD2 LEU 23 12.22 +/- 2.92 14.651% * 0.2092% (0.14 0.08 0.02) = 0.143% kept HA GLU- 107 - QD2 LEU 23 14.83 +/- 3.79 10.223% * 0.1466% (0.41 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 2 structures by 0.34 A, kept. Peak 2867 (4.78, 0.84, 23.68 ppm): 5 chemical-shift based assignments, quality = 0.105, support = 4.67, residual support = 37.3: HA ASN 89 - QD2 LEU 90 4.48 +/- 0.51 54.706% * 95.2292% (0.10 4.72 37.73) = 98.856% kept HA LYS+ 113 - QD2 LEU 90 9.20 +/- 3.09 20.480% * 1.4475% (0.37 0.02 0.02) = 0.563% kept HA ASP- 115 - QD2 LEU 90 10.34 +/- 2.65 11.415% * 1.5133% (0.38 0.02 0.02) = 0.328% kept HA PRO 116 - QD2 LEU 90 10.02 +/- 2.47 7.635% * 1.5681% (0.40 0.02 0.02) = 0.227% kept HA VAL 40 - QD2 LEU 90 14.30 +/- 3.58 5.764% * 0.2419% (0.06 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2868 (4.27, 4.28, 64.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2870 (1.91, 0.29, 23.82 ppm): 13 chemical-shift based assignments, quality = 0.812, support = 3.87, residual support = 40.1: O T HB2 LEU 23 - QD2 LEU 23 2.58 +/- 0.36 55.665% * 54.9198% (0.86 10.0 10.00 4.22 47.77) = 79.442% kept T HB ILE 29 - QD2 LEU 23 4.72 +/- 1.24 18.823% * 40.8668% (0.64 1.0 10.00 2.56 10.67) = 19.990% kept HB2 PRO 116 - QD2 LEU 23 8.52 +/- 2.88 4.713% * 2.2751% (0.38 1.0 1.00 1.86 2.28) = 0.279% kept HB3 GLN 102 - QD2 LEU 23 7.96 +/- 3.15 6.630% * 1.5938% (0.86 1.0 1.00 0.58 1.44) = 0.275% kept HB3 MET 118 - QD2 LEU 23 10.63 +/- 3.79 3.230% * 0.0455% (0.71 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 54 - QD2 LEU 23 9.76 +/- 2.95 2.599% * 0.0534% (0.83 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 56 - QD2 LEU 23 11.06 +/- 2.67 2.073% * 0.0563% (0.88 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 63 - QD2 LEU 23 12.98 +/- 4.17 0.886% * 0.0594% (0.93 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 18 - QD2 LEU 23 10.19 +/- 2.34 2.138% * 0.0184% (0.29 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD2 LEU 23 10.43 +/- 2.36 1.492% * 0.0203% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB3 CYS 123 - QD2 LEU 23 16.79 +/- 4.39 0.844% * 0.0313% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD2 LEU 23 18.38 +/- 1.87 0.200% * 0.0497% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD2 LEU 23 12.47 +/- 2.28 0.707% * 0.0104% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2874 (1.63, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 3.73, residual support = 47.5: O HG LEU 23 - QD2 LEU 23 2.10 +/- 0.02 79.594% * 91.3743% (0.84 10.0 1.00 3.74 47.77) = 99.260% kept HB3 ARG+ 22 - QD2 LEU 23 5.54 +/- 1.39 7.326% * 7.1028% (0.60 1.0 1.00 2.16 5.67) = 0.710% kept T HG12 ILE 101 - QD2 LEU 23 9.93 +/- 1.61 1.068% * 0.8510% (0.78 1.0 10.00 0.02 0.02) = 0.012% T HG3 ARG+ 84 - QD2 LEU 23 12.36 +/- 3.61 1.515% * 0.3475% (0.32 1.0 10.00 0.02 0.02) = 0.007% HB2 LEU 67 - QD2 LEU 23 9.77 +/- 2.52 4.886% * 0.0851% (0.78 1.0 1.00 0.02 0.02) = 0.006% HB ILE 100 - QD2 LEU 23 8.58 +/- 2.16 2.306% * 0.0851% (0.78 1.0 1.00 0.02 0.02) = 0.003% HB3 MET 97 - QD2 LEU 23 11.25 +/- 2.68 0.942% * 0.0577% (0.53 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD2 LEU 23 12.38 +/- 3.99 1.204% * 0.0227% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD2 LEU 23 12.68 +/- 3.78 0.932% * 0.0202% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 23 16.01 +/- 2.46 0.228% * 0.0536% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2896 (0.82, 0.81, 23.64 ppm): 1 diagonal assignment: QD2 LEU 90 - QD2 LEU 90 (0.76) kept Peak 2926 (0.29, 0.29, 23.82 ppm): 1 diagonal assignment: QD2 LEU 23 - QD2 LEU 23 (0.94) kept Peak 2939 (8.60, 4.00, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2940 (7.87, 4.01, 64.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2941 (4.30, 0.85, 23.55 ppm): 22 chemical-shift based assignments, quality = 0.205, support = 3.34, residual support = 21.6: HA LEU 90 - QD2 LEU 90 2.95 +/- 0.59 28.609% * 29.3526% (0.21 2.74 13.16) = 56.021% kept HA ASN 89 - QD2 LEU 90 4.48 +/- 0.51 9.503% * 56.7405% (0.23 4.72 37.73) = 35.972% kept HA ALA 91 - QD2 LEU 90 5.35 +/- 1.05 9.995% * 6.1940% (0.05 2.23 15.60) = 4.130% kept HA THR 106 - QD2 LEU 90 8.36 +/- 2.49 7.275% * 4.5705% (0.16 0.54 0.02) = 2.218% kept HA SER 85 - QD2 LEU 90 6.73 +/- 2.72 11.853% * 1.7238% (0.05 0.70 0.02) = 1.363% kept HA PRO 104 - QD2 LEU 90 6.48 +/- 1.69 9.452% * 0.2801% (0.27 0.02 0.11) = 0.177% kept HA ILE 29 - QD2 LEU 90 11.58 +/- 3.81 2.666% * 0.2345% (0.22 0.02 0.02) = 0.042% HA VAL 73 - QD2 LEU 90 9.04 +/- 2.57 1.485% * 0.2263% (0.22 0.02 0.02) = 0.022% HA PRO 112 - QD2 LEU 90 10.16 +/- 3.17 1.860% * 0.1589% (0.15 0.02 0.02) = 0.020% HA LEU 90 - QG1 VAL 122 13.48 +/- 4.79 1.430% * 0.0522% (0.05 0.02 0.02) = 0.005% HA PRO 104 - QG1 VAL 122 12.76 +/- 5.11 0.875% * 0.0682% (0.07 0.02 0.44) = 0.004% HA VAL 73 - QG1 VAL 122 14.78 +/- 5.96 0.953% * 0.0551% (0.05 0.02 0.02) = 0.004% HA PRO 52 - QG1 VAL 122 19.35 +/- 7.48 4.270% * 0.0120% (0.01 0.02 0.02) = 0.003% HD3 PRO 59 - QD2 LEU 90 15.53 +/- 5.72 0.945% * 0.0492% (0.05 0.02 0.02) = 0.003% HA THR 106 - QG1 VAL 122 13.26 +/- 5.30 1.113% * 0.0414% (0.04 0.02 0.02) = 0.003% HA ASN 89 - QG1 VAL 122 12.66 +/- 3.90 0.707% * 0.0585% (0.06 0.02 0.02) = 0.003% HA ILE 29 - QG1 VAL 122 16.97 +/- 4.61 0.712% * 0.0571% (0.05 0.02 0.02) = 0.003% HA SER 85 - QG1 VAL 122 11.59 +/- 4.41 3.219% * 0.0120% (0.01 0.02 0.02) = 0.003% HA PRO 112 - QG1 VAL 122 14.05 +/- 3.82 0.784% * 0.0387% (0.04 0.02 0.02) = 0.002% HA PRO 52 - QD2 LEU 90 16.32 +/- 5.27 0.609% * 0.0492% (0.05 0.02 0.02) = 0.002% HD3 PRO 59 - QG1 VAL 122 19.88 +/- 6.02 1.098% * 0.0120% (0.01 0.02 0.02) = 0.001% HA ALA 91 - QG1 VAL 122 14.08 +/- 4.47 0.589% * 0.0135% (0.01 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2942 (4.02, 4.01, 64.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2943 (3.84, 3.84, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2946 (1.41, 4.00, 64.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2963 (9.37, 1.54, 23.11 ppm): 1 chemical-shift based assignment, quality = 0.775, support = 3.27, residual support = 8.99: HN THR 24 - QG2 THR 24 2.48 +/- 0.74 100.000% *100.0000% (0.78 3.27 8.99) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2964 (9.26, 1.00, 23.14 ppm): 2 chemical-shift based assignments, quality = 0.501, support = 3.67, residual support = 11.6: HN ILE 100 - QG1 VAL 99 3.36 +/- 0.71 88.069% * 97.4660% (0.50 3.68 11.68) = 99.649% kept HN LEU 23 - QG1 VAL 99 9.60 +/- 2.87 11.931% * 2.5340% (0.27 0.18 0.02) = 0.351% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2965 (9.27, 0.95, 23.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2966 (9.09, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2967 (8.96, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2968 (8.31, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2969 (8.30, 3.84, 64.57 ppm): 6 chemical-shift based assignments, quality = 0.0472, support = 1.36, residual support = 10.5: HN ASN 89 - HB2 SER 85 4.59 +/- 1.31 43.785% * 70.6611% (0.04 1.45 11.28) = 93.507% kept HN ALA 91 - HB2 SER 85 6.72 +/- 1.70 22.049% * 3.8293% (0.17 0.02 0.02) = 2.552% kept HN ASP- 28 - HB2 SER 85 14.51 +/- 4.60 4.267% * 19.7122% (0.10 0.17 0.02) = 2.542% kept HN GLY 114 - HB2 SER 85 9.44 +/- 2.65 16.063% * 1.2058% (0.05 0.02 0.02) = 0.585% kept HN ASN 76 - HB2 SER 85 10.81 +/- 2.32 10.437% * 1.6061% (0.07 0.02 0.02) = 0.507% kept HN VAL 99 - HB2 SER 85 13.51 +/- 2.17 3.399% * 2.9856% (0.13 0.02 0.02) = 0.307% kept Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 2970 (8.29, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2971 (6.90, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2972 (4.80, 1.54, 23.11 ppm): 6 chemical-shift based assignments, quality = 0.312, support = 1.82, residual support = 1.14: HA PRO 116 - QG2 THR 24 9.79 +/- 5.28 17.118% * 36.7736% (0.28 2.36 1.46) = 34.345% kept HA LYS+ 113 - QG2 THR 24 11.27 +/- 6.32 13.895% * 43.5466% (0.47 1.64 0.86) = 33.015% kept HA ASP- 115 - QG2 THR 24 8.46 +/- 7.08 37.005% * 15.1301% (0.18 1.52 1.16) = 30.548% kept HA ASN 89 - QG2 THR 24 13.82 +/- 3.67 6.755% * 3.1832% (0.21 0.27 0.02) = 1.173% kept HA GLU- 107 - QG2 THR 24 17.43 +/- 5.02 11.557% * 0.8754% (0.78 0.02 0.02) = 0.552% kept HA MET 97 - QG2 THR 24 16.14 +/- 2.29 13.670% * 0.4912% (0.43 0.02 0.02) = 0.366% kept Distance limit 5.50 A violated in 5 structures by 1.53 A, kept. Peak 2973 (4.72, 1.01, 23.11 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 0.76, residual support = 0.21: HA PRO 31 - QG1 VAL 99 10.46 +/- 1.93 20.896% * 91.1412% (0.99 0.83 0.23) = 90.481% kept HA ASN 89 - QG1 VAL 99 10.36 +/- 1.67 22.971% * 6.1904% (0.31 0.18 0.02) = 6.756% kept HA2 GLY 30 - QG1 VAL 99 9.92 +/- 2.34 25.088% * 1.7828% (0.80 0.02 0.02) = 2.125% kept HA VAL 40 - QG1 VAL 99 12.82 +/- 3.75 18.383% * 0.3899% (0.17 0.02 0.02) = 0.341% kept HA MET 118 - QG1 VAL 99 14.18 +/- 3.87 12.661% * 0.4957% (0.22 0.02 0.02) = 0.298% kept Distance limit 5.50 A violated in 14 structures by 2.04 A, kept. Peak 2974 (4.72, 0.95, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2975 (4.44, 1.54, 23.11 ppm): 13 chemical-shift based assignments, quality = 0.778, support = 1.26, residual support = 8.98: O HB THR 24 - QG2 THR 24 2.16 +/- 0.01 89.222% * 97.3209% (0.78 10.0 1.26 8.99) = 99.978% kept HA ASN 89 - QG2 THR 24 13.82 +/- 3.67 0.569% * 1.6838% (0.63 1.0 0.27 0.02) = 0.011% HA GLU- 50 - QG2 THR 24 10.36 +/- 3.03 2.219% * 0.1196% (0.60 1.0 0.02 0.02) = 0.003% HA LYS+ 111 - QG2 THR 24 14.20 +/- 5.60 0.925% * 0.1481% (0.75 1.0 0.02 0.02) = 0.002% HA ILE 101 - QG2 THR 24 11.53 +/- 3.38 1.430% * 0.0829% (0.42 1.0 0.02 0.02) = 0.001% HA VAL 99 - QG2 THR 24 13.20 +/- 2.46 0.621% * 0.1481% (0.75 1.0 0.02 0.02) = 0.001% HA PRO 86 - QG2 THR 24 11.89 +/- 4.81 1.416% * 0.0631% (0.32 1.0 0.02 0.02) = 0.001% HA ILE 100 - QG2 THR 24 11.53 +/- 2.80 1.049% * 0.0760% (0.38 1.0 0.02 0.02) = 0.001% HA CYS 121 - QG2 THR 24 15.74 +/- 5.13 0.738% * 0.0631% (0.32 1.0 0.02 0.02) = 0.001% HA ALA 103 - QG2 THR 24 12.94 +/- 4.08 0.903% * 0.0461% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 24 16.10 +/- 2.63 0.285% * 0.1400% (0.71 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 THR 24 15.62 +/- 3.18 0.370% * 0.0571% (0.29 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 THR 24 16.22 +/- 1.91 0.253% * 0.0514% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2976 (4.38, 3.85, 64.58 ppm): 11 chemical-shift based assignments, quality = 0.193, support = 2.37, residual support = 4.24: T HA SER 88 - HB2 SER 85 6.03 +/- 1.13 29.024% * 70.7841% (0.18 10.00 1.47 0.28) = 63.690% kept HA ASN 89 - HB2 SER 85 4.49 +/- 0.94 47.996% * 24.2080% (0.22 1.00 3.97 11.28) = 36.020% kept HA2 GLY 26 - HB2 SER 85 15.59 +/- 4.46 1.725% * 2.7070% (0.19 1.00 0.53 0.02) = 0.145% kept HA1 GLY 26 - HB2 SER 85 16.16 +/- 4.78 1.524% * 1.2916% (0.09 1.00 0.53 0.02) = 0.061% HA VAL 73 - HB2 SER 85 9.89 +/- 2.06 7.261% * 0.1583% (0.29 1.00 0.02 0.02) = 0.036% HA LYS+ 117 - HB2 SER 85 10.87 +/- 1.97 5.236% * 0.0837% (0.15 1.00 0.02 0.02) = 0.014% HA LYS+ 60 - HB2 SER 85 19.94 +/- 5.61 1.925% * 0.1559% (0.28 1.00 0.02 0.02) = 0.009% HA TRP 51 - HB2 SER 85 17.84 +/- 5.15 1.889% * 0.1468% (0.27 1.00 0.02 0.02) = 0.009% HA THR 38 - HB2 SER 85 19.37 +/- 3.91 1.540% * 0.1468% (0.27 1.00 0.02 0.02) = 0.007% HA ASN 57 - HB2 SER 85 20.76 +/- 6.30 0.940% * 0.1591% (0.29 1.00 0.02 0.02) = 0.005% HA ALA 37 - HB2 SER 85 20.61 +/- 3.62 0.941% * 0.1587% (0.29 1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2977 (4.37, 3.72, 64.56 ppm): 11 chemical-shift based assignments, quality = 0.0559, support = 2.24, residual support = 7.08: HA2 GLY 26 - HB3 SER 27 4.56 +/- 0.34 30.773% * 40.7608% (0.07 1.93 7.43) = 49.947% kept HA1 GLY 26 - HB3 SER 27 4.34 +/- 0.23 35.298% * 32.0518% (0.04 2.71 7.43) = 45.050% kept HA ASN 89 - HB3 SER 27 15.53 +/- 4.66 4.757% * 23.5676% (0.07 1.16 0.47) = 4.464% kept HA LYS+ 60 - HB3 SER 27 12.36 +/- 4.57 10.061% * 0.5259% (0.09 0.02 0.02) = 0.211% kept HA ASN 57 - HB3 SER 27 15.31 +/- 4.14 8.194% * 0.5086% (0.08 0.02 0.02) = 0.166% kept HA TRP 51 - HB3 SER 27 12.16 +/- 3.10 3.581% * 0.4220% (0.07 0.02 0.02) = 0.060% HA LYS+ 117 - HB3 SER 27 15.01 +/- 4.58 2.453% * 0.3620% (0.06 0.02 0.02) = 0.035% HA SER 88 - HB3 SER 27 16.64 +/- 5.58 3.008% * 0.2363% (0.04 0.02 0.02) = 0.028% HA VAL 73 - HB3 SER 27 16.13 +/- 3.06 1.105% * 0.5261% (0.09 0.02 0.02) = 0.023% HA THR 38 - HB3 SER 27 20.40 +/- 2.94 0.460% * 0.5224% (0.09 0.02 0.02) = 0.010% HA ALA 37 - HB3 SER 27 22.75 +/- 3.17 0.310% * 0.5166% (0.09 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2978 (4.29, 0.94, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2979 (4.20, 0.73, 23.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2980 (4.07, 4.07, 64.54 ppm): 1 diagonal assignment: HB3 SER 85 - HB3 SER 85 (0.04) kept Peak 2981 (4.09, 1.54, 23.11 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 0.219, residual support = 0.02: HA ASN 89 - QG2 THR 24 13.82 +/- 3.67 12.803% * 76.9101% (0.94 0.27 0.02) = 80.191% kept HA THR 46 - QG2 THR 24 12.94 +/- 3.26 17.061% * 3.0354% (0.50 0.02 0.02) = 4.217% kept HA LYS+ 44 - QG2 THR 24 13.39 +/- 2.50 11.700% * 4.0262% (0.66 0.02 0.02) = 3.836% kept HA VAL 105 - QG2 THR 24 15.48 +/- 3.43 8.616% * 4.6198% (0.76 0.02 0.02) = 3.241% kept HA LYS+ 63 - QG2 THR 24 15.44 +/- 3.92 11.752% * 2.5866% (0.42 0.02 0.02) = 2.475% kept HA ARG+ 53 - QG2 THR 24 10.98 +/- 2.79 22.709% * 1.2845% (0.21 0.02 0.02) = 2.375% kept HA ALA 70 - QG2 THR 24 18.52 +/- 3.24 4.433% * 5.7566% (0.94 0.02 0.02) = 2.078% kept HB THR 106 - QG2 THR 24 16.51 +/- 4.69 10.927% * 1.7807% (0.29 0.02 0.02) = 1.585% kept Distance limit 5.35 A violated in 15 structures by 2.72 A, eliminated. Peak unassigned. Peak 2982 (4.02, 3.86, 64.56 ppm): 6 chemical-shift based assignments, quality = 0.161, support = 1.67, residual support = 9.12: O HB3 SER 85 - HB2 SER 85 1.75 +/- 0.00 86.750% * 31.3396% (0.08 10.0 1.00 1.00 8.50) = 77.493% kept HA ASN 89 - HB2 SER 85 4.49 +/- 0.94 12.585% * 62.6509% (0.43 1.0 1.00 3.97 11.28) = 22.474% kept T HB3 SER 77 - HB2 SER 85 12.96 +/- 1.74 0.255% * 2.4865% (0.34 1.0 10.00 0.02 0.02) = 0.018% T HA LYS+ 44 - HB2 SER 85 17.07 +/- 3.19 0.146% * 3.0705% (0.41 1.0 10.00 0.02 0.02) = 0.013% HB THR 38 - HB2 SER 85 18.25 +/- 4.23 0.158% * 0.3105% (0.42 1.0 1.00 0.02 0.02) = 0.001% HB THR 39 - HB2 SER 85 20.40 +/- 3.77 0.106% * 0.1420% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2983 (3.73, 3.72, 64.54 ppm): 1 diagonal assignment: HB3 SER 27 - HB3 SER 27 (0.02) kept Peak 2984 (3.52, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2985 (3.46, 0.95, 23.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2986 (2.96, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2987 (2.75, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2988 (2.18, 1.01, 23.12 ppm): 9 chemical-shift based assignments, quality = 0.67, support = 0.644, residual support = 1.03: HG2 GLN 102 - QG1 VAL 99 7.95 +/- 1.96 16.857% * 72.3736% (0.86 0.77 1.43) = 64.083% kept HB3 GLU- 75 - QG1 VAL 99 5.07 +/- 2.96 38.026% * 15.5358% (0.30 0.48 0.35) = 31.032% kept HA1 GLY 58 - QG1 VAL 99 14.94 +/- 3.98 9.724% * 3.5935% (0.30 0.11 0.02) = 1.835% kept HB2 ASP- 82 - QG1 VAL 99 9.58 +/- 4.40 16.522% * 1.9407% (0.88 0.02 0.02) = 1.684% kept HG2 MET 126 - QG1 VAL 99 19.12 +/- 7.72 5.596% * 1.5713% (0.72 0.02 0.02) = 0.462% kept HB3 PRO 104 - QG1 VAL 99 10.13 +/- 1.90 3.702% * 2.1448% (0.98 0.02 0.02) = 0.417% kept HG2 PRO 104 - QG1 VAL 99 9.83 +/- 1.90 4.752% * 0.8896% (0.41 0.02 0.02) = 0.222% kept HB2 LYS+ 113 - QG1 VAL 99 13.62 +/- 3.51 3.409% * 1.1385% (0.52 0.02 0.02) = 0.204% kept HG3 GLU- 54 - QG1 VAL 99 17.56 +/- 3.57 1.413% * 0.8121% (0.37 0.02 0.02) = 0.060% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2989 (2.19, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2991 (2.01, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2996 (1.67, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2997 (1.59, 1.02, 23.13 ppm): 10 chemical-shift based assignments, quality = 0.573, support = 0.456, residual support = 0.169: HB3 LEU 17 - QG1 VAL 99 10.81 +/- 2.73 12.800% * 20.0392% (0.67 0.40 0.29) = 33.209% kept HB3 LYS+ 32 - QG1 VAL 99 12.68 +/- 2.32 5.339% * 28.0502% (0.78 0.48 0.02) = 19.391% kept HD3 LYS+ 32 - QG1 VAL 99 13.28 +/- 2.38 4.215% * 31.1946% (0.75 0.55 0.02) = 17.024% kept HG LEU 17 - QG1 VAL 99 10.40 +/- 2.39 12.325% * 10.6357% (0.21 0.68 0.29) = 16.972% kept HB ILE 19 - QG1 VAL 99 8.85 +/- 2.35 17.975% * 3.2005% (0.23 0.18 0.19) = 7.448% kept HG3 LYS+ 60 - QG1 VAL 99 14.97 +/- 4.21 5.719% * 4.6959% (0.26 0.24 0.02) = 3.477% kept HG3 LYS+ 78 - QG1 VAL 99 10.38 +/- 3.62 19.951% * 0.3511% (0.23 0.02 0.02) = 0.907% kept HG2 LYS+ 110 - QG1 VAL 99 15.25 +/- 3.85 7.071% * 0.7660% (0.51 0.02 0.02) = 0.701% kept HG3 LYS+ 110 - QG1 VAL 99 15.36 +/- 3.57 5.412% * 0.8170% (0.54 0.02 0.02) = 0.572% kept HD3 LYS+ 60 - QG1 VAL 99 14.40 +/- 4.67 9.192% * 0.2499% (0.17 0.02 0.02) = 0.297% kept Distance limit 5.50 A violated in 6 structures by 1.00 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 2999 (1.55, 1.54, 23.11 ppm): 1 diagonal assignment: QG2 THR 24 - QG2 THR 24 (0.93) kept Peak 3002 (1.58, 1.02, 23.15 ppm): 10 chemical-shift based assignments, quality = 0.498, support = 0.476, residual support = 0.168: HG LEU 17 - QG1 VAL 99 10.40 +/- 2.39 13.090% * 25.0603% (0.46 0.68 0.29) = 32.464% kept HB3 LYS+ 32 - QG1 VAL 99 12.68 +/- 2.32 7.956% * 28.4066% (0.73 0.48 0.02) = 22.365% kept HB ILE 19 - QG1 VAL 99 8.85 +/- 2.35 20.309% * 7.2132% (0.49 0.18 0.19) = 14.497% kept HB3 LEU 17 - QG1 VAL 99 10.81 +/- 2.73 13.188% * 9.9663% (0.31 0.40 0.29) = 13.007% kept HD3 LYS+ 32 - QG1 VAL 99 13.28 +/- 2.38 5.681% * 17.7270% (0.40 0.55 0.02) = 9.967% kept HG3 LYS+ 60 - QG1 VAL 99 14.97 +/- 4.21 6.437% * 10.1236% (0.52 0.24 0.02) = 6.449% kept HD3 LYS+ 60 - QG1 VAL 99 14.40 +/- 4.67 9.609% * 0.6436% (0.40 0.02 0.02) = 0.612% kept HB3 LEU 90 - QG1 VAL 99 13.28 +/- 3.01 10.879% * 0.2142% (0.13 0.02 0.02) = 0.231% kept HG2 LYS+ 110 - QG1 VAL 99 15.25 +/- 3.85 7.168% * 0.3050% (0.19 0.02 0.02) = 0.216% kept HG3 LYS+ 110 - QG1 VAL 99 15.36 +/- 3.57 5.683% * 0.3401% (0.21 0.02 0.02) = 0.191% kept Distance limit 5.50 A violated in 10 structures by 1.48 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 3004 (1.46, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3015 (1.00, 1.01, 23.12 ppm): 1 diagonal assignment: QG1 VAL 99 - QG1 VAL 99 (0.88) kept Peak 3016 (0.95, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3020 (0.74, 1.01, 23.14 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 1.6, residual support = 3.34: QG2 ILE 101 - QG1 VAL 99 4.04 +/- 1.71 35.709% * 20.6184% (0.17 1.99 4.86) = 38.508% kept QD1 ILE 68 - QG1 VAL 99 6.74 +/- 1.92 15.948% * 36.0893% (0.86 0.68 0.19) = 30.104% kept HG LEU 74 - QG1 VAL 99 6.15 +/- 1.54 14.213% * 29.3864% (0.17 2.77 6.44) = 21.845% kept HG3 LYS+ 66 - QG1 VAL 99 11.94 +/- 4.45 13.812% * 12.3982% (0.95 0.21 0.02) = 8.956% kept QG2 VAL 40 - QG1 VAL 99 11.60 +/- 3.29 9.494% * 0.8108% (0.65 0.02 0.02) = 0.403% kept QG2 ILE 48 - QG1 VAL 99 10.19 +/- 2.81 7.823% * 0.2943% (0.24 0.02 0.02) = 0.120% kept HG3 LYS+ 44 - QG1 VAL 99 12.41 +/- 3.32 3.001% * 0.4026% (0.33 0.02 0.02) = 0.063% Distance limit 4.96 A violated in 0 structures by 0.05 A, kept. Peak 3021 (0.74, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3023 (0.59, 0.58, 23.10 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.72) kept Peak 3024 (0.58, 1.01, 23.13 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 1.69, residual support = 4.86: T QD1 ILE 101 - QG1 VAL 99 3.16 +/- 1.29 78.658% * 99.7988% (0.43 10.00 1.69 4.86) = 99.945% kept QD1 LEU 23 - QG1 VAL 99 8.48 +/- 2.19 21.342% * 0.2012% (0.73 1.00 0.02 0.02) = 0.055% Distance limit 5.06 A violated in 0 structures by 0.07 A, kept. Peak 3025 (0.57, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3026 (0.12, 1.01, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3027 (0.11, 0.95, 23.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3028 (0.11, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3040 (2.49, 5.29, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3045 (7.01, 5.32, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3049 (0.92, 5.26, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3050 (4.16, 5.35, 62.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3051 (4.15, 5.44, 62.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3052 (4.13, 5.42, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3053 (4.03, 5.31, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3054 (2.69, 5.30, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3055 (4.17, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3056 (0.93, 5.78, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3057 (0.93, 5.67, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3058 (0.93, 5.64, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3059 (0.92, 5.50, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3060 (0.92, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3061 (4.32, 5.51, 61.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3062 (4.33, 5.34, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3063 (4.32, 5.37, 61.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3064 (4.32, 5.26, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3065 (2.06, 5.30, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3066 (3.63, 5.31, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3067 (1.34, 5.35, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3068 (5.37, 5.36, 60.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3069 (4.73, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3070 (4.49, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3071 (1.37, 5.29, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3072 (1.10, 5.36, 60.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3073 (8.58, 5.35, 59.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3074 (5.78, 5.26, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3075 (6.70, 5.31, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3110 (8.96, 5.27, 55.99 ppm): 5 chemical-shift based assignments, quality = 0.32, support = 2.0, residual support = 13.5: O HN ARG+ 22 - HA PHE 21 2.39 +/- 0.20 61.017% * 50.9850% (0.35 10.0 1.55 6.45) = 64.670% kept O HN PHE 21 - HA PHE 21 2.90 +/- 0.05 34.817% * 48.8052% (0.26 10.0 2.83 26.27) = 35.324% kept HN LEU 17 - HA PHE 21 9.99 +/- 2.28 2.292% * 0.0690% (0.37 1.0 0.02 0.02) = 0.003% HN MET 97 - HA PHE 21 10.85 +/- 3.02 1.245% * 0.0815% (0.44 1.0 0.02 0.20) = 0.002% HN THR 96 - HA PHE 21 12.92 +/- 2.82 0.630% * 0.0592% (0.32 1.0 0.02 0.02) = 0.001% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 3111 (5.28, 5.27, 56.01 ppm): 1 diagonal assignment: HA PHE 21 - HA PHE 21 (0.19) kept Peak 3121 (0.93, 5.27, 55.83 ppm): 11 chemical-shift based assignments, quality = 0.124, support = 1.67, residual support = 32.5: HG12 ILE 29 - HA PHE 21 4.30 +/- 1.40 26.401% * 35.7163% (0.13 1.90 39.40) = 59.541% kept QG2 ILE 29 - HA PHE 21 4.44 +/- 1.47 23.157% * 15.1897% (0.11 0.93 39.40) = 22.211% kept HG LEU 74 - HA PHE 21 8.41 +/- 2.27 5.465% * 37.2432% (0.10 2.52 1.93) = 12.853% kept QD1 LEU 17 - HA PHE 21 8.51 +/- 2.71 9.123% * 6.0236% (0.16 0.27 0.02) = 3.470% kept HG12 ILE 68 - HA PHE 21 8.15 +/- 2.67 6.141% * 2.9158% (0.11 0.18 3.97) = 1.131% kept QG2 VAL 73 - HA PHE 21 10.95 +/- 2.20 3.700% * 1.2337% (0.10 0.08 0.02) = 0.288% kept QG2 VAL 99 - HA PHE 21 8.63 +/- 3.01 11.307% * 0.3094% (0.11 0.02 0.02) = 0.221% kept HG3 LYS+ 63 - HA PHE 21 15.07 +/- 3.86 5.474% * 0.2732% (0.09 0.02 0.02) = 0.094% HG13 ILE 68 - HA PHE 21 8.08 +/- 2.30 5.175% * 0.2850% (0.02 0.08 3.97) = 0.093% QG2 VAL 62 - HA PHE 21 10.15 +/- 2.46 3.060% * 0.3607% (0.13 0.02 0.02) = 0.070% QG1 VAL 105 - HA PHE 21 12.66 +/- 1.89 0.996% * 0.4495% (0.16 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3146 (9.55, 5.29, 55.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3147 (9.31, 5.98, 53.57 ppm): 2 chemical-shift based assignments, quality = 0.649, support = 4.55, residual support = 30.8: O HN ILE 29 - HA ASP- 28 2.38 +/- 0.13 72.350% * 99.4823% (0.65 10.0 4.55 30.89) = 99.802% kept HN LEU 23 - HA ASP- 28 5.01 +/- 1.87 27.650% * 0.5177% (0.29 1.0 0.23 0.23) = 0.198% kept Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 3148 (5.98, 5.98, 53.57 ppm): 1 diagonal assignment: HA ASP- 28 - HA ASP- 28 (0.84) kept Peak 3149 (5.20, 5.97, 53.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3165 (2.38, 5.97, 53.61 ppm): 3 chemical-shift based assignments, quality = 0.696, support = 3.7, residual support = 37.2: O T HB3 ASP- 28 - HA ASP- 28 2.77 +/- 0.25 94.986% * 98.5987% (0.70 10.0 10.00 3.71 37.22) = 99.939% kept HA1 GLY 58 - HA ASP- 28 11.44 +/- 3.11 4.368% * 1.2945% (0.51 1.0 1.00 0.36 0.02) = 0.060% HB2 LYS+ 78 - HA ASP- 28 17.48 +/- 3.64 0.647% * 0.1068% (0.75 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3166 (2.14, 5.98, 53.56 ppm): 9 chemical-shift based assignments, quality = 0.928, support = 3.0, residual support = 37.2: O T HB2 ASP- 28 - HA ASP- 28 2.59 +/- 0.29 75.368% * 99.1703% (0.93 10.0 10.00 3.00 37.22) = 99.971% kept HA1 GLY 58 - HA ASP- 28 11.44 +/- 3.11 3.170% * 0.4171% (0.22 1.0 1.00 0.36 0.02) = 0.018% HG3 GLN 102 - HA ASP- 28 10.02 +/- 2.76 2.885% * 0.0981% (0.92 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 43 - HA ASP- 28 10.99 +/- 3.47 12.392% * 0.0175% (0.16 1.0 1.00 0.02 0.02) = 0.003% HB VAL 47 - HA ASP- 28 10.37 +/- 2.31 1.713% * 0.0992% (0.93 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - HA ASP- 28 12.68 +/- 2.73 1.062% * 0.0756% (0.71 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 104 - HA ASP- 28 13.44 +/- 3.47 1.797% * 0.0223% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - HA ASP- 28 18.42 +/- 3.98 0.405% * 0.0801% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HA ASP- 28 14.12 +/- 3.57 1.208% * 0.0198% (0.19 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 3167 (8.88, 5.57, 52.75 ppm): 3 chemical-shift based assignments, quality = 0.384, support = 4.89, residual support = 33.7: O HN ILE 68 - HA LEU 67 2.69 +/- 0.23 97.540% * 99.7849% (0.38 10.0 4.89 33.72) = 99.998% kept HN ASP- 36 - HA LEU 67 15.54 +/- 1.89 0.704% * 0.1759% (0.68 1.0 0.02 0.02) = 0.001% HN GLN 102 - HA LEU 67 12.42 +/- 2.70 1.756% * 0.0392% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3168 (5.57, 5.57, 52.76 ppm): 1 diagonal assignment: HA LEU 67 - HA LEU 67 (0.28) kept Peak 3173 (1.21, 5.56, 52.82 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 3.8, residual support = 25.1: HB ILE 68 - HA LEU 67 4.86 +/- 0.43 68.472% * 31.9373% (0.30 4.07 33.72) = 50.473% kept HG LEU 74 - HA LEU 67 9.41 +/- 3.76 31.528% * 68.0627% (0.75 3.51 16.29) = 49.527% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3174 (0.91, 5.57, 52.81 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 4.73, residual support = 40.7: QD1 LEU 67 - HA LEU 67 3.63 +/- 0.55 30.594% * 41.7807% (0.67 5.06 46.58) = 71.563% kept HG13 ILE 68 - HA LEU 67 5.95 +/- 0.65 7.825% * 36.9597% (0.71 4.25 33.72) = 16.192% kept HG LEU 74 - HA LEU 67 9.41 +/- 3.76 11.115% * 18.9965% (0.44 3.51 16.29) = 11.821% kept QG2 VAL 73 - HA LEU 67 10.89 +/- 2.38 1.846% * 1.3674% (0.60 0.19 0.02) = 0.141% kept QG1 VAL 47 - HA LEU 67 6.40 +/- 2.69 16.036% * 0.1537% (0.62 0.02 0.02) = 0.138% kept QG2 VAL 99 - HA LEU 67 10.80 +/- 2.86 9.056% * 0.1406% (0.57 0.02 0.02) = 0.071% QD1 LEU 17 - HA LEU 67 9.67 +/- 2.98 8.278% * 0.0512% (0.21 0.02 0.02) = 0.024% QG2 VAL 47 - HA LEU 67 7.57 +/- 2.60 9.740% * 0.0322% (0.13 0.02 0.02) = 0.018% QG2 VAL 105 - HA LEU 67 13.08 +/- 2.95 2.022% * 0.1473% (0.60 0.02 0.02) = 0.017% QG2 VAL 87 - HA LEU 67 13.64 +/- 2.68 0.889% * 0.1698% (0.69 0.02 0.02) = 0.008% QG1 VAL 105 - HA LEU 67 14.48 +/- 2.58 1.107% * 0.0459% (0.19 0.02 0.02) = 0.003% QG1 VAL 80 - HA LEU 67 16.50 +/- 3.51 0.475% * 0.0756% (0.31 0.02 0.02) = 0.002% QG1 VAL 122 - HA LEU 67 18.75 +/- 4.37 0.690% * 0.0512% (0.21 0.02 0.02) = 0.002% QG2 VAL 125 - HA LEU 67 22.07 +/- 5.46 0.329% * 0.0284% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3178 (-0.10, 5.28, 51.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3182 (9.54, 5.30, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3183 (8.71, 5.26, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3184 (6.10, 5.31, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3191 (1.59, 5.30, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3192 (1.21, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3193 (0.78, 5.28, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3194 (0.01, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3196 (5.54, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3197 (2.97, 5.32, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3198 (6.87, 5.30, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3199 (4.70, 5.29, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3200 (3.30, 5.32, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3201 (0.89, 5.29, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3202 (8.72, 5.32, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (9.28, 5.30, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3204 (7.82, 5.29, 42.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3216 (8.27, 5.30, 41.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3220 (6.60, 5.30, 39.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3221 (7.72, 5.34, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3222 (6.25, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3229 (1.99, 5.29, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3231 (4.85, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3244 (7.02, 5.34, 34.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3249 (8.28, 5.33, 72.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3250 (4.93, 5.30, 71.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3260 (9.49, 5.29, 29.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3273 (4.73, 5.29, 27.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3274 (9.50, 5.33, 26.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3298 (0.82, 0.82, 21.27 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.46) kept Peak 3299 (0.70, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3300 (0.91, 0.91, 20.89 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.65) kept QG2 VAL 105 - QG2 VAL 105 (0.40) kept Peak 3301 (0.84, 0.83, 20.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3302 (1.38, 1.37, 18.84 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.63) kept Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.72) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 12 chemical-shift based assignments, quality = 0.505, support = 4.08, residual support = 13.2: HB3 GLU- 75 - QG2 ILE 101 4.15 +/- 1.39 38.517% * 97.6015% (0.51 4.10 13.23) = 99.521% kept HB3 LYS+ 120 - QG2 ILE 101 12.73 +/- 5.86 14.395% * 0.3996% (0.42 0.02 0.02) = 0.152% kept HG3 ARG+ 53 - QG2 ILE 101 16.17 +/- 4.75 9.764% * 0.5394% (0.57 0.02 0.02) = 0.139% kept HG3 PRO 86 - QG2 ILE 101 8.90 +/- 3.27 13.335% * 0.1877% (0.20 0.02 0.02) = 0.066% HB2 GLU- 45 - QG2 ILE 101 13.76 +/- 3.89 6.396% * 0.3338% (0.35 0.02 0.02) = 0.057% HD3 LYS+ 110 - QG2 ILE 101 13.88 +/- 3.26 3.109% * 0.1877% (0.20 0.02 0.02) = 0.015% HB2 LEU 43 - QG2 ILE 101 10.42 +/- 2.38 4.403% * 0.1225% (0.13 0.02 0.02) = 0.014% HB VAL 62 - QG2 ILE 101 15.57 +/- 4.18 2.253% * 0.1877% (0.20 0.02 0.02) = 0.011% HB2 LYS+ 110 - QG2 ILE 101 13.34 +/- 3.15 2.430% * 0.1530% (0.16 0.02 0.02) = 0.010% HB3 LYS+ 110 - QG2 ILE 101 12.66 +/- 3.41 3.053% * 0.0964% (0.10 0.02 0.02) = 0.008% HA1 GLY 58 - QG2 ILE 101 14.75 +/- 3.07 1.366% * 0.0817% (0.09 0.02 0.02) = 0.003% HB VAL 125 - QG2 ILE 101 18.12 +/- 5.64 0.981% * 0.1089% (0.12 0.02 0.02) = 0.003% Distance limit 5.06 A violated in 0 structures by 0.11 A, kept. Peak 3305 (9.31, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.788, support = 6.31, residual support = 72.8: HN ILE 29 - QG2 ILE 29 3.47 +/- 0.53 34.690% * 52.4865% (0.92 6.48 74.58) = 50.297% kept HN ILE 29 - HG12 ILE 29 3.11 +/- 0.93 45.325% * 37.5311% (0.67 6.42 74.58) = 46.991% kept HN LEU 23 - HG12 ILE 29 5.49 +/- 1.42 11.935% * 4.5800% (0.38 1.37 10.67) = 1.510% kept HN LEU 23 - QG2 ILE 29 5.97 +/- 1.33 8.050% * 5.4024% (0.53 1.17 10.67) = 1.201% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3306 (0.91, 3.93, 56.31 ppm): 14 chemical-shift based assignments, quality = 0.12, support = 2.16, residual support = 3.42: QD1 LEU 67 - HA LYS+ 44 5.72 +/- 2.56 20.082% * 21.1426% (0.13 1.93 3.03) = 34.501% kept HG13 ILE 68 - HA LYS+ 44 7.94 +/- 2.38 9.869% * 34.9960% (0.14 2.92 6.78) = 28.063% kept QG1 VAL 47 - HA LYS+ 44 5.15 +/- 1.81 21.921% * 9.7858% (0.11 0.99 1.33) = 17.430% kept HG LEU 74 - HA LYS+ 44 11.51 +/- 3.51 7.850% * 25.2077% (0.10 2.93 1.29) = 16.078% kept QG2 VAL 62 - HA LYS+ 44 7.62 +/- 2.73 7.161% * 2.9797% (0.02 1.54 1.86) = 1.734% kept QG2 VAL 99 - HA LYS+ 44 11.57 +/- 3.31 8.267% * 1.4234% (0.15 0.11 0.02) = 0.956% kept HG12 ILE 29 - HA LYS+ 44 8.42 +/- 2.36 10.605% * 0.8051% (0.03 0.36 0.02) = 0.694% kept QG2 VAL 73 - HA LYS+ 44 12.97 +/- 2.88 1.597% * 2.8889% (0.15 0.22 0.02) = 0.375% kept QG2 VAL 87 - HA LYS+ 44 14.19 +/- 3.44 5.155% * 0.2297% (0.13 0.02 0.02) = 0.096% QD1 LEU 17 - HA LYS+ 44 11.14 +/- 2.80 4.829% * 0.1179% (0.07 0.02 0.02) = 0.046% QG2 VAL 105 - HA LYS+ 44 14.80 +/- 2.70 0.980% * 0.1855% (0.11 0.02 0.02) = 0.015% QG1 VAL 105 - HA LYS+ 44 16.21 +/- 2.39 0.616% * 0.1076% (0.06 0.02 0.02) = 0.005% QG1 VAL 80 - HA LYS+ 44 18.32 +/- 3.43 0.604% * 0.0797% (0.05 0.02 0.02) = 0.004% QG1 VAL 122 - HA LYS+ 44 19.44 +/- 4.42 0.463% * 0.0502% (0.03 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3307 (2.37, 3.93, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.091, support = 2.3, residual support = 2.72: HA1 GLY 58 - HA LYS+ 44 11.29 +/- 2.18 26.167% * 71.2814% (0.11 2.81 2.74) = 68.088% kept HG3 GLU- 50 - HA LYS+ 44 9.99 +/- 1.99 30.485% * 17.2392% (0.05 1.60 4.24) = 19.185% kept HB3 ASP- 28 - HA LYS+ 44 10.28 +/- 2.60 32.527% * 10.5706% (0.07 0.61 0.29) = 12.552% kept HB2 LYS+ 78 - HA LYS+ 44 20.18 +/- 3.70 4.646% * 0.5319% (0.11 0.02 0.02) = 0.090% HB2 CYS 121 - HA LYS+ 44 22.11 +/- 5.02 6.175% * 0.3769% (0.08 0.02 0.02) = 0.085% Distance limit 5.50 A violated in 14 structures by 2.45 A, kept. Not enough quality. Peak unassigned. Peak 3308 (4.00, 0.69, 14.32 ppm): 14 chemical-shift based assignments, quality = 0.36, support = 2.17, residual support = 5.74: T HA LYS+ 44 - QD1 ILE 68 6.47 +/- 2.34 14.736% * 37.9950% (0.12 10.00 1.87 6.78) = 45.132% kept HA ASN 89 - QD1 ILE 19 8.81 +/- 2.65 9.544% * 35.0847% (0.61 1.00 3.55 8.83) = 26.991% kept HB THR 95 - QD1 ILE 19 7.34 +/- 3.54 17.339% * 11.5032% (0.51 1.00 1.38 0.97) = 16.077% kept HA LYS+ 44 - QD1 ILE 19 7.45 +/- 2.34 10.389% * 10.8546% (0.61 1.00 1.09 0.93) = 9.090% kept HA ASN 89 - QD1 ILE 68 8.41 +/- 2.58 8.146% * 3.7593% (0.12 1.00 1.87 2.23) = 2.468% kept HB THR 39 - QD1 ILE 19 8.60 +/- 1.87 3.903% * 0.1955% (0.60 1.00 0.02 0.02) = 0.061% HA1 GLY 92 - QD1 ILE 19 10.53 +/- 2.81 4.515% * 0.1666% (0.51 1.00 0.02 0.02) = 0.061% HB THR 38 - QD1 ILE 19 7.13 +/- 1.55 7.338% * 0.0497% (0.15 1.00 0.02 0.02) = 0.029% HB THR 95 - QD1 ILE 68 7.84 +/- 2.79 8.539% * 0.0340% (0.10 1.00 0.02 0.02) = 0.023% HB3 SER 77 - QD1 ILE 19 12.80 +/- 2.29 1.189% * 0.1899% (0.58 1.00 0.02 0.02) = 0.018% HB THR 38 - QD1 ILE 68 9.25 +/- 2.38 3.603% * 0.0549% (0.03 1.00 0.11 0.02) = 0.016% HA1 GLY 92 - QD1 ILE 68 10.56 +/- 2.93 5.429% * 0.0340% (0.10 1.00 0.02 0.02) = 0.015% HB THR 39 - QD1 ILE 68 9.29 +/- 2.72 3.464% * 0.0399% (0.12 1.00 0.02 0.02) = 0.011% HB3 SER 77 - QD1 ILE 68 11.73 +/- 2.84 1.867% * 0.0387% (0.12 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3309 (0.69, 0.69, 14.32 ppm): 1 diagonal assignment: QD1 ILE 19 - QD1 ILE 19 (0.60) kept Peak 3310 (2.94, 0.80, 12.73 ppm): 3 chemical-shift based assignments, quality = 0.524, support = 0.37, residual support = 0.418: HG3 MET 97 - QD1 ILE 100 5.64 +/- 2.05 63.819% * 91.4379% (0.53 0.38 0.43) = 97.422% kept HE3 LYS+ 60 - QD1 ILE 100 12.54 +/- 4.83 27.762% * 4.2560% (0.46 0.02 0.02) = 1.973% kept HA1 GLY 58 - QD1 ILE 100 13.33 +/- 3.29 8.419% * 4.3061% (0.47 0.02 0.02) = 0.605% kept Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 3311 (0.83, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3312 (0.84, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3313 (1.97, 3.61, 50.61 ppm): 8 chemical-shift based assignments, quality = 0.335, support = 2.41, residual support = 21.8: O HG3 PRO 104 - HD2 PRO 104 2.68 +/- 0.28 75.317% * 99.6537% (0.33 10.0 2.41 21.80) = 99.984% kept HG3 PRO 116 - HD2 PRO 104 8.08 +/- 2.04 7.314% * 0.0610% (0.20 1.0 0.02 0.02) = 0.006% HB3 GLU- 109 - HD2 PRO 104 11.59 +/- 3.38 4.179% * 0.0768% (0.26 1.0 0.02 0.02) = 0.004% HG3 PRO 31 - HD2 PRO 104 11.31 +/- 4.06 6.767% * 0.0310% (0.10 1.0 0.02 0.02) = 0.003% HB VAL 122 - HD2 PRO 104 14.40 +/- 4.53 1.165% * 0.0730% (0.25 1.0 0.02 0.44) = 0.001% HB2 LYS+ 108 - HD2 PRO 104 12.43 +/- 2.17 1.186% * 0.0610% (0.20 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HD2 PRO 104 10.46 +/- 2.20 3.442% * 0.0155% (0.05 1.0 0.02 0.96) = 0.001% HB3 LYS+ 55 - HD2 PRO 104 18.22 +/- 4.92 0.630% * 0.0280% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 3314 (3.60, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3315 (2.22, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3316 (2.23, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3317 (2.80, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3318 (0.73, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3319 (0.55, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3320 (0.74, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3321 (0.55, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3322 (1.77, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3323 (0.46, 1.47, 46.84 ppm): 3 chemical-shift based assignments, quality = 0.39, support = 1.97, residual support = 17.9: T QD2 LEU 74 - HB3 LEU 67 7.80 +/- 2.96 25.961% * 88.2278% (0.39 10.00 2.05 16.29) = 83.654% kept QG2 ILE 68 - HB3 LEU 67 4.85 +/- 0.94 39.667% * 8.1048% (0.41 1.00 1.78 33.72) = 11.742% kept QD2 LEU 43 - HB3 LEU 67 6.21 +/- 2.38 34.371% * 3.6674% (0.31 1.00 1.05 6.36) = 4.604% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3324 (0.46, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3325 (5.58, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3326 (5.58, 1.47, 46.81 ppm): 1 chemical-shift based assignment, quality = 0.0557, support = 3.76, residual support = 46.6: O HA LEU 67 - HB3 LEU 67 2.46 +/- 0.27 100.000% *100.0000% (0.06 10.0 3.76 46.58) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3327 (1.39, 2.13, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.331, support = 2.43, residual support = 7.33: HD3 LYS+ 20 - HB2 ASP- 28 4.59 +/- 1.19 35.911% * 41.5212% (0.36 2.62 7.37) = 50.824% kept HB3 LYS+ 20 - HB2 ASP- 28 4.98 +/- 1.76 27.758% * 29.4260% (0.25 2.74 7.37) = 27.841% kept HB2 LYS+ 20 - HB2 ASP- 28 5.22 +/- 1.80 24.155% * 25.2593% (0.36 1.59 7.37) = 20.797% kept HG LEU 74 - HB2 ASP- 28 9.38 +/- 2.59 5.264% * 2.8040% (0.19 0.34 0.02) = 0.503% kept QG2 THR 39 - HB2 ASP- 28 13.90 +/- 3.34 1.129% * 0.2954% (0.34 0.02 0.02) = 0.011% QB ALA 42 - HB2 ASP- 28 12.36 +/- 2.65 1.463% * 0.1454% (0.17 0.02 0.02) = 0.007% QG2 THR 38 - HB2 ASP- 28 12.67 +/- 2.66 1.441% * 0.1206% (0.14 0.02 0.02) = 0.006% QB ALA 91 - HB2 ASP- 28 13.24 +/- 2.98 1.846% * 0.0787% (0.09 0.02 0.02) = 0.005% HG2 LYS+ 78 - HB2 ASP- 28 18.21 +/- 3.99 0.509% * 0.2288% (0.26 0.02 0.02) = 0.004% QB ALA 37 - HB2 ASP- 28 16.89 +/- 2.70 0.524% * 0.1206% (0.14 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3328 (1.02, 2.13, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.283, support = 1.98, residual support = 4.83: HG2 LYS+ 20 - HB2 ASP- 28 4.73 +/- 1.26 40.658% * 49.2875% (0.23 2.70 7.37) = 64.239% kept HG13 ILE 100 - HB2 ASP- 28 6.48 +/- 3.06 28.503% * 24.2894% (0.40 0.77 0.40) = 22.194% kept QG1 VAL 99 - HB2 ASP- 28 8.03 +/- 2.58 17.611% * 16.8116% (0.34 0.62 0.02) = 9.491% kept HG LEU 74 - HB2 ASP- 28 9.38 +/- 2.59 13.227% * 9.6115% (0.35 0.34 0.02) = 4.076% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3329 (1.39, 2.38, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.328, support = 2.44, residual support = 7.37: HD3 LYS+ 20 - HB3 ASP- 28 4.82 +/- 1.44 33.333% * 43.0767% (0.36 2.64 7.37) = 49.748% kept HB3 LYS+ 20 - HB3 ASP- 28 4.89 +/- 1.89 28.367% * 29.8472% (0.25 2.71 7.37) = 29.335% kept HB2 LYS+ 20 - HB3 ASP- 28 5.17 +/- 1.79 23.226% * 25.8913% (0.36 1.59 7.37) = 20.835% kept HG LEU 74 - HB3 ASP- 28 9.36 +/- 2.70 6.989% * 0.1684% (0.19 0.02 0.02) = 0.041% QG2 THR 39 - HB3 ASP- 28 13.74 +/- 2.97 1.096% * 0.3034% (0.34 0.02 0.02) = 0.012% QB ALA 91 - HB3 ASP- 28 13.27 +/- 3.18 2.772% * 0.0809% (0.09 0.02 0.02) = 0.008% QB ALA 42 - HB3 ASP- 28 12.15 +/- 2.22 1.500% * 0.1493% (0.17 0.02 0.02) = 0.008% QG2 THR 38 - HB3 ASP- 28 12.47 +/- 2.67 1.550% * 0.1239% (0.14 0.02 0.02) = 0.007% HG2 LYS+ 78 - HB3 ASP- 28 18.39 +/- 3.84 0.581% * 0.2350% (0.26 0.02 0.02) = 0.005% QB ALA 37 - HB3 ASP- 28 16.74 +/- 2.55 0.587% * 0.1239% (0.14 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3330 (1.02, 2.38, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.228, support = 1.9, residual support = 4.52: HG2 LYS+ 20 - HB3 ASP- 28 4.62 +/- 1.22 43.707% * 44.2473% (0.14 2.69 7.37) = 59.619% kept HG13 ILE 100 - HB3 ASP- 28 6.60 +/- 3.04 27.655% * 36.2158% (0.40 0.77 0.40) = 30.876% kept QG1 VAL 99 - HB3 ASP- 28 8.39 +/- 2.44 15.920% * 18.6866% (0.25 0.64 0.02) = 9.171% kept HG LEU 74 - HB3 ASP- 28 9.36 +/- 2.70 12.718% * 0.8503% (0.36 0.02 0.02) = 0.333% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3331 (0.68, 3.46, 45.57 ppm): 8 chemical-shift based assignments, quality = 0.528, support = 1.87, residual support = 1.8: QG2 VAL 94 - HA1 GLY 71 5.55 +/- 2.29 37.279% * 30.1560% (0.54 1.73 1.39) = 42.609% kept QD1 ILE 19 - HA1 GLY 71 6.40 +/- 2.98 31.748% * 34.3858% (0.52 2.05 2.12) = 41.377% kept HG12 ILE 19 - HA1 GLY 71 8.16 +/- 3.31 12.859% * 31.4807% (0.54 1.79 2.12) = 15.343% kept QG2 ILE 101 - HA1 GLY 71 10.69 +/- 1.88 4.656% * 3.2922% (0.12 0.83 0.97) = 0.581% kept HG2 PRO 59 - HA1 GLY 71 18.50 +/- 5.27 5.235% * 0.1727% (0.27 0.02 0.02) = 0.034% QG1 VAL 62 - HA1 GLY 71 15.52 +/- 3.03 2.928% * 0.2712% (0.42 0.02 0.02) = 0.030% HG LEU 67 - HA1 GLY 71 11.67 +/- 1.47 2.811% * 0.1867% (0.29 0.02 0.02) = 0.020% QG2 ILE 48 - HA1 GLY 71 13.19 +/- 1.96 2.485% * 0.0547% (0.08 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3332 (3.53, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3333 (1.60, 1.16, 41.76 ppm): 12 chemical-shift based assignments, quality = 0.0906, support = 3.82, residual support = 25.9: HB2 LEU 67 - HB ILE 68 5.27 +/- 1.14 21.826% * 53.9162% (0.05 4.89 33.72) = 76.564% kept HD3 LYS+ 32 - HB ILE 68 8.89 +/- 2.77 7.769% * 17.3121% (0.31 0.25 0.02) = 8.751% kept HB3 LYS+ 32 - HB ILE 68 8.49 +/- 2.31 7.101% * 16.1034% (0.27 0.27 0.02) = 7.440% kept HB ILE 100 - HB ILE 68 9.87 +/- 4.60 11.657% * 6.9522% (0.05 0.63 0.29) = 5.273% kept HB3 LEU 17 - HB ILE 68 9.12 +/- 2.71 10.919% * 1.2821% (0.29 0.02 0.02) = 0.911% kept HG12 ILE 101 - HB ILE 68 10.31 +/- 3.03 6.617% * 0.9152% (0.05 0.08 0.02) = 0.394% kept HB ILE 19 - HB ILE 68 5.88 +/- 1.92 21.077% * 0.2829% (0.06 0.02 9.03) = 0.388% kept HG LEU 17 - HB ILE 68 8.62 +/- 2.56 9.538% * 0.2504% (0.06 0.02 0.02) = 0.155% kept HG3 LYS+ 60 - HB ILE 68 13.45 +/- 3.42 2.043% * 0.3183% (0.07 0.02 0.02) = 0.042% HG3 LYS+ 110 - HB ILE 68 19.44 +/- 3.53 0.460% * 1.0925% (0.24 0.02 0.02) = 0.033% HG2 LYS+ 110 - HB ILE 68 19.42 +/- 3.39 0.444% * 1.0381% (0.23 0.02 0.02) = 0.030% HG3 LYS+ 78 - HB ILE 68 18.05 +/- 3.04 0.548% * 0.5365% (0.12 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3334 (0.46, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3335 (-0.04, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3336 (6.90, 1.92, 41.19 ppm): 2 chemical-shift based assignments, quality = 0.499, support = 5.99, residual support = 39.4: QD PHE 21 - HB ILE 29 3.44 +/- 1.06 90.525% * 99.7791% (0.50 5.99 39.40) = 99.977% kept HD21 ASN 119 - HB ILE 29 16.75 +/- 5.17 9.475% * 0.2209% (0.33 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3337 (5.29, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3338 (5.29, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3339 (7.43, 2.28, 37.56 ppm): 2 chemical-shift based assignments, quality = 0.158, support = 2.53, residual support = 5.13: HN GLU- 64 - HG3 GLU- 64 3.34 +/- 0.64 71.557% * 32.2118% (0.06 3.41 7.82) = 54.452% kept HN THR 61 - HG3 GLU- 64 5.50 +/- 1.89 28.443% * 67.7882% (0.28 1.47 1.91) = 45.548% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3340 (7.42, 2.02, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3341 (8.09, 1.96, 31.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3342 (4.24, 2.02, 30.22 ppm): 14 chemical-shift based assignments, quality = 0.08, support = 2.71, residual support = 28.7: O T HA GLU- 75 - HB3 GLU- 75 2.80 +/- 0.16 71.982% * 28.4361% (0.07 10.0 10.00 2.96 37.21) = 76.472% kept T HA VAL 73 - HB3 GLU- 75 6.47 +/- 1.46 10.778% * 44.8744% (0.10 1.0 10.00 2.31 1.55) = 18.069% kept T HA GLU- 18 - HB3 GLU- 75 10.03 +/- 3.58 8.208% * 15.4779% (0.20 1.0 10.00 0.35 0.02) = 4.746% kept HA ASN 89 - HB3 GLU- 75 10.49 +/- 2.05 2.303% * 7.5368% (0.22 1.0 1.00 1.61 0.12) = 0.649% kept T HA PRO 59 - HB3 GLU- 75 19.69 +/- 4.49 0.493% * 0.9172% (0.21 1.0 10.00 0.02 0.02) = 0.017% T HA LYS+ 108 - HB3 GLU- 75 17.52 +/- 3.47 0.470% * 0.8872% (0.20 1.0 10.00 0.02 0.02) = 0.016% T HA SER 49 - HB3 GLU- 75 18.26 +/- 2.71 0.323% * 0.9172% (0.21 1.0 10.00 0.02 0.02) = 0.011% T HA LYS+ 44 - HB3 GLU- 75 14.48 +/- 3.41 1.346% * 0.1472% (0.03 1.0 10.00 0.02 0.02) = 0.007% T HA GLU- 56 - HB3 GLU- 75 21.95 +/- 4.19 0.265% * 0.4978% (0.11 1.0 10.00 0.02 0.02) = 0.005% HA ALA 42 - HB3 GLU- 75 16.54 +/- 4.41 1.508% * 0.0538% (0.12 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 54 - HB3 GLU- 75 21.66 +/- 4.89 0.637% * 0.0967% (0.22 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 114 - HB3 GLU- 75 14.96 +/- 3.66 0.876% * 0.0620% (0.14 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 110 - HB3 GLU- 75 17.41 +/- 3.39 0.499% * 0.0498% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HB3 GLU- 75 19.10 +/- 3.08 0.312% * 0.0459% (0.11 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3343 (4.37, 4.36, 72.92 ppm): 11 chemical-shift based assignments, quality = 0.259, support = 2.13, residual support = 11.3: HA LYS+ 60 - HB THR 61 4.88 +/- 0.71 35.508% * 47.6502% (0.27 1.00 2.92 16.07) = 70.436% kept T HA2 GLY 26 - HB THR 61 10.87 +/- 5.98 16.222% * 36.3428% (0.23 10.00 0.26 0.02) = 24.543% kept HA ASN 57 - HB THR 61 10.05 +/- 2.88 12.405% * 6.1226% (0.26 1.00 0.39 0.02) = 3.162% kept T HA1 GLY 26 - HB THR 61 11.26 +/- 6.59 22.219% * 1.6052% (0.13 10.00 0.02 0.02) = 1.485% kept HA ASN 89 - HB THR 61 18.63 +/- 3.19 0.849% * 6.6754% (0.21 1.00 0.52 0.02) = 0.236% kept HA TRP 51 - HB THR 61 10.50 +/- 3.17 9.299% * 0.2520% (0.21 1.00 0.02 0.02) = 0.098% HA THR 38 - HB THR 61 17.56 +/- 2.89 0.930% * 0.3290% (0.27 1.00 0.02 0.02) = 0.013% HA VAL 73 - HB THR 61 18.57 +/- 3.14 0.847% * 0.3294% (0.28 1.00 0.02 0.02) = 0.012% HA ALA 37 - HB THR 61 20.47 +/- 2.74 0.504% * 0.3183% (0.27 1.00 0.02 0.02) = 0.007% HA LYS+ 117 - HB THR 61 20.38 +/- 4.10 0.555% * 0.2395% (0.20 1.00 0.02 0.02) = 0.006% HA SER 88 - HB THR 61 19.32 +/- 3.60 0.663% * 0.1356% (0.11 1.00 0.02 0.02) = 0.004% Distance limit 4.20 A violated in 0 structures by 0.14 A, kept. Peak 3344 (4.72, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.0493, support = 3.6, residual support = 27.0: O HA THR 61 - HB THR 61 2.55 +/- 0.22 84.384% * 72.7178% (0.04 10.0 3.70 27.84) = 96.995% kept HA2 GLY 30 - HB THR 61 11.39 +/- 3.86 12.881% * 12.6989% (0.27 1.0 0.54 0.02) = 2.586% kept HA PRO 31 - HB THR 61 11.82 +/- 3.01 2.371% * 10.5613% (0.25 1.0 0.50 0.02) = 0.396% kept HA ASN 89 - HB THR 61 18.63 +/- 3.19 0.364% * 4.0220% (0.09 1.0 0.52 0.02) = 0.023% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3345 (8.77, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.189, support = 5.49, residual support = 31.0: HN VAL 62 - HB THR 61 3.38 +/- 0.42 94.016% * 98.8487% (0.19 5.49 31.02) = 99.976% kept HN PHE 34 - HB THR 61 16.72 +/- 3.18 2.118% * 0.4544% (0.24 0.02 0.02) = 0.010% HN SER 69 - HB THR 61 13.17 +/- 2.23 2.804% * 0.2966% (0.16 0.02 0.02) = 0.009% HN THR 95 - HB THR 61 19.03 +/- 3.47 1.062% * 0.4003% (0.21 0.02 0.02) = 0.005% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 3346 (1.46, 0.39, 29.23 ppm): 14 chemical-shift based assignments, quality = 0.67, support = 2.55, residual support = 15.6: HB3 LEU 67 - HG12 ILE 48 5.02 +/- 2.11 27.540% * 47.5964% (0.79 2.32 16.13) = 56.428% kept HB3 LEU 67 - HG13 ILE 48 5.22 +/- 2.09 22.284% * 41.8932% (0.53 3.07 16.13) = 40.188% kept HB3 LYS+ 60 - HG12 ILE 48 6.88 +/- 2.06 17.600% * 2.6178% (0.32 0.31 0.02) = 1.983% kept HB3 LYS+ 60 - HG13 ILE 48 7.18 +/- 1.82 13.208% * 1.4258% (0.22 0.26 0.02) = 0.811% kept HG LEU 74 - HG12 ILE 48 13.01 +/- 2.92 1.902% * 3.0329% (0.28 0.43 0.02) = 0.248% kept HG3 LYS+ 55 - HG12 ILE 48 9.66 +/- 2.43 5.317% * 0.6668% (0.17 0.16 0.02) = 0.153% kept HG LEU 74 - HG13 ILE 48 12.88 +/- 2.95 1.723% * 2.0203% (0.18 0.43 0.02) = 0.150% kept HG3 LYS+ 55 - HG13 ILE 48 9.96 +/- 2.62 5.627% * 0.0573% (0.11 0.02 0.02) = 0.014% QB ALA 70 - HG12 ILE 48 12.37 +/- 2.20 1.370% * 0.1364% (0.26 0.02 0.02) = 0.008% HG LEU 90 - HG12 ILE 48 18.38 +/- 4.88 0.696% * 0.2018% (0.39 0.02 0.02) = 0.006% QB ALA 70 - HG13 ILE 48 12.54 +/- 2.24 1.163% * 0.0909% (0.18 0.02 0.02) = 0.005% HG LEU 90 - HG13 ILE 48 18.43 +/- 5.24 0.783% * 0.1344% (0.26 0.02 0.02) = 0.005% HD3 LYS+ 113 - HG12 ILE 48 18.27 +/- 3.48 0.356% * 0.0757% (0.15 0.02 0.02) = 0.001% HD3 LYS+ 113 - HG13 ILE 48 18.08 +/- 4.10 0.430% * 0.0504% (0.10 0.02 0.02) = 0.001% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 3347 (3.04, 3.04, 29.47 ppm): 1 diagonal assignment: HB2 TRP 51 - HB2 TRP 51 (0.57) kept Peak 3348 (2.15, 3.08, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.444, support = 4.24, residual support = 49.0: O HB VAL 47 - HA VAL 47 2.71 +/- 0.26 87.597% * 99.4684% (0.44 10.0 4.24 48.96) = 99.992% kept HB2 ASP- 28 - HA VAL 47 11.46 +/- 2.65 2.614% * 0.0995% (0.44 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HA VAL 47 9.78 +/- 3.18 6.618% * 0.0304% (0.14 1.0 0.02 0.02) = 0.002% HG3 GLN 102 - HA VAL 47 15.57 +/- 3.51 0.842% * 0.1175% (0.52 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HA VAL 47 17.68 +/- 3.57 0.645% * 0.0838% (0.37 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HA VAL 47 23.42 +/- 4.53 0.331% * 0.1231% (0.55 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HA VAL 47 18.39 +/- 3.10 0.408% * 0.0605% (0.27 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HA VAL 47 15.27 +/- 3.40 0.945% * 0.0168% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3349 (0.94, 3.44, 66.58 ppm): 10 chemical-shift based assignments, quality = 0.822, support = 3.39, residual support = 46.3: O QG2 VAL 62 - HA VAL 62 2.79 +/- 0.32 72.489% * 90.9536% (0.82 10.0 3.40 46.53) = 98.526% kept HG3 LYS+ 63 - HA VAL 62 6.01 +/- 1.10 11.558% * 8.4249% (0.68 1.0 2.24 33.38) = 1.455% kept QG2 ILE 29 - HA VAL 62 8.52 +/- 2.23 6.802% * 0.0855% (0.77 1.0 0.02 0.02) = 0.009% HG12 ILE 29 - HA VAL 62 11.25 +/- 2.05 2.125% * 0.0932% (0.84 1.0 0.02 0.02) = 0.003% QG2 VAL 99 - HA VAL 62 15.08 +/- 4.48 3.720% * 0.0518% (0.47 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - HA VAL 62 14.20 +/- 3.15 0.950% * 0.0951% (0.86 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 62 13.16 +/- 2.53 0.973% * 0.0855% (0.77 1.0 0.02 0.02) = 0.001% HG LEU 74 - HA VAL 62 16.28 +/- 3.40 0.600% * 0.0658% (0.60 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 62 18.93 +/- 3.16 0.305% * 0.0966% (0.88 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 62 16.54 +/- 3.26 0.477% * 0.0480% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 3350 (0.90, 0.89, 25.09 ppm): 28 chemical-shift based assignments, quality = 0.205, support = 1.34, residual support = 1.15: QG2 VAL 87 - QD1 LEU 90 6.47 +/- 2.22 8.887% * 26.8732% (0.26 1.41 0.38) = 39.093% kept HG13 ILE 68 - QD1 LEU 90 10.24 +/- 4.01 5.922% * 17.1909% (0.25 0.93 0.31) = 16.665% kept HG LEU 74 - QD1 LEU 17 7.05 +/- 2.83 6.466% * 14.4421% (0.07 2.89 5.70) = 15.286% kept QG2 VAL 105 - QD1 LEU 90 6.64 +/- 1.95 5.085% * 15.9528% (0.28 0.75 0.02) = 13.278% kept QG2 VAL 73 - QD1 LEU 17 7.07 +/- 3.12 8.774% * 3.2900% (0.03 1.30 1.58) = 4.725% kept QG2 VAL 87 - QD1 LEU 17 6.38 +/- 1.84 8.130% * 2.5542% (0.11 0.32 0.02) = 3.399% kept QG2 VAL 73 - QD1 LEU 90 8.29 +/- 2.37 3.867% * 2.1996% (0.08 0.36 0.02) = 1.392% kept QD1 LEU 67 - QD1 LEU 90 11.62 +/- 3.43 2.153% * 3.8105% (0.26 0.19 0.02) = 1.343% kept HG LEU 74 - QD1 LEU 90 10.23 +/- 2.39 1.285% * 5.9638% (0.16 0.49 0.02) = 1.254% kept HG13 ILE 68 - QD1 LEU 17 7.62 +/- 1.77 3.968% * 1.7731% (0.10 0.23 0.02) = 1.152% kept QG1 VAL 47 - QD1 LEU 17 9.78 +/- 2.59 2.417% * 2.6363% (0.12 0.31 0.02) = 1.043% kept QG1 VAL 47 - QD1 LEU 90 12.81 +/- 3.63 3.020% * 0.4170% (0.28 0.02 0.02) = 0.206% kept QG2 VAL 105 - QD1 LEU 17 7.10 +/- 2.29 6.758% * 0.1762% (0.12 0.02 0.02) = 0.195% kept QG1 VAL 80 - QD1 LEU 90 11.35 +/- 2.69 2.823% * 0.4069% (0.27 0.02 0.02) = 0.188% kept QG2 VAL 122 - QD1 LEU 90 11.59 +/- 4.59 5.242% * 0.1361% (0.09 0.02 0.02) = 0.117% kept QG1 VAL 80 - QD1 LEU 17 10.61 +/- 3.24 3.972% * 0.1685% (0.11 0.02 0.02) = 0.110% kept QG1 VAL 122 - QD1 LEU 90 11.59 +/- 4.34 1.765% * 0.3530% (0.24 0.02 0.02) = 0.102% kept QD1 LEU 67 - QD1 LEU 17 8.95 +/- 2.84 3.508% * 0.1637% (0.11 0.02 0.02) = 0.094% QG1 VAL 40 - QD1 LEU 90 12.25 +/- 3.54 1.884% * 0.2496% (0.17 0.02 0.02) = 0.077% QG1 VAL 122 - QD1 LEU 17 11.64 +/- 4.12 2.451% * 0.1462% (0.10 0.02 0.02) = 0.059% QG2 VAL 47 - QD1 LEU 90 13.56 +/- 3.43 1.253% * 0.2852% (0.19 0.02 0.02) = 0.058% QG1 VAL 40 - QD1 LEU 17 10.11 +/- 2.22 2.301% * 0.1033% (0.07 0.02 0.02) = 0.039% QG2 VAL 125 - QD1 LEU 90 15.68 +/- 4.65 0.708% * 0.2674% (0.18 0.02 0.02) = 0.031% QG2 VAL 47 - QD1 LEU 17 10.68 +/- 2.74 1.589% * 0.1181% (0.08 0.02 0.02) = 0.031% QG2 VAL 122 - QD1 LEU 17 11.56 +/- 3.74 2.472% * 0.0563% (0.04 0.02 0.02) = 0.023% QG2 VAL 99 - QD1 LEU 90 11.95 +/- 2.66 1.009% * 0.1099% (0.07 0.02 0.02) = 0.018% QG2 VAL 99 - QD1 LEU 17 10.04 +/- 1.94 1.851% * 0.0455% (0.03 0.02 0.29) = 0.014% QG2 VAL 125 - QD1 LEU 17 16.05 +/- 3.82 0.443% * 0.1107% (0.07 0.02 0.02) = 0.008% Distance limit 2.40 A violated in 4 structures by 0.96 A, kept. Peak 3351 (0.93, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3352 (4.99, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3353 (8.81, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3354 (8.81, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3355 (7.32, 3.43, 65.81 ppm): 14 chemical-shift based assignments, quality = 0.0535, support = 6.45, residual support = 126.5: O HN ILE 48 - HA ILE 48 2.71 +/- 0.14 60.634% * 37.5441% (0.03 10.0 6.66 152.94) = 79.122% kept HN VAL 47 - HA ILE 48 4.94 +/- 0.23 10.409% * 54.4171% (0.14 1.0 5.94 28.02) = 19.687% kept HZ2 TRP 51 - HA ILE 48 9.58 +/- 2.94 5.201% * 5.2020% (0.12 1.0 0.68 2.17) = 0.940% kept QD PHE 34 - HB2 SER 69 8.36 +/- 2.60 9.581% * 0.3901% (0.31 1.0 0.02 0.02) = 0.130% kept QE PHE 34 - HB2 SER 69 8.62 +/- 2.01 4.048% * 0.3151% (0.25 1.0 0.02 0.02) = 0.044% HZ PHE 34 - HB2 SER 69 10.14 +/- 2.16 1.776% * 0.3151% (0.25 1.0 0.02 0.02) = 0.019% HN VAL 47 - HB2 SER 69 12.57 +/- 3.22 1.471% * 0.3798% (0.30 1.0 0.02 0.02) = 0.019% QE PHE 34 - HA ILE 48 10.86 +/- 2.19 1.533% * 0.1519% (0.12 1.0 0.02 0.02) = 0.008% HZ PHE 34 - HA ILE 48 11.60 +/- 2.56 1.302% * 0.1519% (0.12 1.0 0.02 0.02) = 0.007% QD PHE 34 - HA ILE 48 12.21 +/- 2.12 0.978% * 0.1880% (0.15 1.0 0.02 0.02) = 0.006% HN ILE 48 - HB2 SER 69 12.28 +/- 2.82 2.094% * 0.0779% (0.06 1.0 0.02 0.02) = 0.006% HZ2 TRP 51 - HB2 SER 69 16.84 +/- 3.58 0.489% * 0.3151% (0.25 1.0 0.02 0.02) = 0.005% HN ARG+ 84 - HB2 SER 69 18.59 +/- 2.96 0.264% * 0.3723% (0.29 1.0 0.02 0.02) = 0.003% HN ARG+ 84 - HA ILE 48 20.46 +/- 4.15 0.218% * 0.1795% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3356 (3.43, 3.43, 65.81 ppm): 2 diagonal assignments: HB2 SER 69 - HB2 SER 69 (0.30) kept HA ILE 48 - HA ILE 48 (0.03) kept Peak 3357 (8.75, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 4.25, residual support = 46.5: O HN VAL 62 - HA VAL 62 2.75 +/- 0.08 90.640% * 99.7708% (0.87 10.0 4.25 46.53) = 99.992% kept HN GLU- 56 - HA VAL 62 9.10 +/- 3.25 7.851% * 0.0720% (0.62 1.0 0.02 0.71) = 0.006% HN ILE 101 - HA VAL 62 16.88 +/- 3.87 1.013% * 0.0764% (0.66 1.0 0.02 0.02) = 0.001% HN PHE 34 - HA VAL 62 17.40 +/- 2.73 0.496% * 0.0808% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3358 (0.56, 1.63, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.591, support = 3.21, residual support = 38.8: O T QD1 ILE 101 - HG12 ILE 101 2.14 +/- 0.01 34.214% * 79.3413% (0.77 10.0 10.00 3.47 38.80) = 68.641% kept O HG13 ILE 101 - HG12 ILE 101 1.75 +/- 0.00 62.092% * 19.9606% (0.19 10.0 1.00 2.65 38.80) = 31.340% kept T QD1 ILE 101 - HG3 ARG+ 84 8.92 +/- 2.33 1.329% * 0.4642% (0.45 1.0 10.00 0.02 0.02) = 0.016% T QD1 LEU 23 - HG12 ILE 101 9.74 +/- 2.20 0.585% * 0.1402% (0.14 1.0 10.00 0.02 0.02) = 0.002% T QD1 LEU 23 - HG3 ARG+ 84 12.48 +/- 3.49 0.666% * 0.0820% (0.08 1.0 10.00 0.02 0.02) = 0.001% HG13 ILE 101 - HG3 ARG+ 84 10.30 +/- 2.56 1.114% * 0.0117% (0.11 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 3359 (8.01, 3.84, 64.57 ppm): 5 chemical-shift based assignments, quality = 0.142, support = 0.02, residual support = 0.02: HN LYS+ 111 - HB2 SER 85 10.81 +/- 3.30 32.894% * 29.4918% (0.17 0.02 0.02) = 44.911% kept HN ILE 19 - HB2 SER 85 10.40 +/- 3.05 32.287% * 13.2515% (0.08 0.02 0.02) = 19.807% kept HN SER 27 - HB2 SER 85 15.24 +/- 4.73 14.217% * 29.4918% (0.17 0.02 0.02) = 19.411% kept HN MET 126 - HB2 SER 85 20.03 +/- 5.64 13.564% * 22.5886% (0.13 0.02 0.02) = 14.185% kept HN LEU 43 - HB2 SER 85 17.48 +/- 3.08 7.037% * 5.1764% (0.03 0.02 0.02) = 1.686% kept Distance limit 5.50 A violated in 13 structures by 2.64 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3360 (8.01, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3361 (0.11, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3362 (0.89, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3363 (2.14, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3364 (3.08, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3365 (3.52, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3366 (6.87, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3367 (7.33, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3368 (7.06, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3369 (7.51, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3370 (0.59, 0.59, 22.78 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.66) kept Peak 3371 (0.94, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.71, support = 1.56, residual support = 10.4: HG12 ILE 29 - QD1 LEU 23 4.08 +/- 1.05 27.047% * 52.3502% (0.72 1.82 10.67) = 61.644% kept QG2 ILE 29 - QD1 LEU 23 4.28 +/- 1.01 23.205% * 35.0364% (0.71 1.22 10.67) = 35.396% kept HG LEU 74 - QD1 LEU 23 9.17 +/- 2.47 5.003% * 9.6315% (0.49 0.49 0.02) = 2.098% kept QD1 LEU 17 - QD1 LEU 23 7.70 +/- 3.22 15.232% * 0.4627% (0.58 0.02 0.02) = 0.307% kept QG2 VAL 62 - QD1 LEU 23 8.73 +/- 2.67 10.299% * 0.5779% (0.72 0.02 0.02) = 0.259% kept HG3 LYS+ 63 - QD1 LEU 23 12.07 +/- 4.00 3.687% * 0.5467% (0.68 0.02 0.02) = 0.088% HG12 ILE 68 - QD1 LEU 23 9.62 +/- 1.86 3.244% * 0.5728% (0.71 0.02 0.02) = 0.081% QG2 VAL 99 - QD1 LEU 23 9.14 +/- 2.19 7.482% * 0.1784% (0.22 0.02 0.02) = 0.058% QG1 VAL 105 - QD1 LEU 23 10.82 +/- 2.48 2.574% * 0.4827% (0.60 0.02 0.02) = 0.054% QG2 VAL 73 - QD1 LEU 23 10.88 +/- 1.93 2.227% * 0.1607% (0.20 0.02 0.02) = 0.016% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 3372 (1.64, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.601, support = 2.62, residual support = 47.5: O HG LEU 23 - QD1 LEU 23 2.10 +/- 0.01 76.594% * 91.2880% (0.60 10.0 1.00 2.63 47.77) = 99.412% kept HB3 ARG+ 22 - QD1 LEU 23 5.74 +/- 1.03 5.432% * 7.1047% (0.52 1.0 1.00 1.79 5.67) = 0.549% kept T HG12 ILE 101 - QD1 LEU 23 9.74 +/- 2.20 1.249% * 0.8352% (0.55 1.0 10.00 0.02 0.02) = 0.015% HB2 LEU 67 - QD1 LEU 23 9.56 +/- 2.16 9.331% * 0.0835% (0.55 1.0 1.00 0.02 0.02) = 0.011% T HG3 ARG+ 84 - QD1 LEU 23 12.48 +/- 3.49 1.421% * 0.4493% (0.30 1.0 10.00 0.02 0.02) = 0.009% HB ILE 100 - QD1 LEU 23 8.58 +/- 1.92 2.486% * 0.0835% (0.55 1.0 1.00 0.02 0.02) = 0.003% HB3 MET 97 - QD1 LEU 23 11.25 +/- 2.21 0.700% * 0.0707% (0.47 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 LEU 23 12.64 +/- 4.46 1.239% * 0.0191% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 23 12.88 +/- 4.31 1.328% * 0.0169% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 15.91 +/- 2.28 0.220% * 0.0490% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 3373 (1.91, 0.59, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.546, support = 3.01, residual support = 41.1: O T HB2 LEU 23 - QD1 LEU 23 2.69 +/- 0.47 46.610% * 57.9147% (0.58 10.0 10.00 3.06 47.77) = 82.346% kept T HB ILE 29 - QD1 LEU 23 5.11 +/- 1.06 13.870% * 38.0527% (0.38 1.0 10.00 2.96 10.67) = 16.101% kept HB3 GLN 102 - QD1 LEU 23 7.67 +/- 4.02 16.649% * 2.6882% (0.71 1.0 1.00 0.75 1.44) = 1.365% kept HB2 PRO 116 - QD1 LEU 23 8.89 +/- 3.43 5.512% * 0.9295% (0.20 1.0 1.00 0.92 2.28) = 0.156% kept HB3 GLU- 54 - QD1 LEU 23 9.24 +/- 2.78 7.739% * 0.0709% (0.71 1.0 1.00 0.02 0.02) = 0.017% HB3 MET 118 - QD1 LEU 23 10.97 +/- 4.21 2.821% * 0.0649% (0.65 1.0 1.00 0.02 0.02) = 0.006% HD3 LYS+ 63 - QD1 LEU 23 12.59 +/- 4.25 1.722% * 0.0709% (0.71 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 56 - QD1 LEU 23 10.64 +/- 2.59 1.203% * 0.0604% (0.60 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 18 - QD1 LEU 23 10.45 +/- 2.31 1.857% * 0.0324% (0.32 1.0 1.00 0.02 0.02) = 0.002% HB3 CYS 123 - QD1 LEU 23 16.72 +/- 4.78 0.577% * 0.0497% (0.49 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD1 LEU 23 10.78 +/- 3.08 1.256% * 0.0161% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD1 LEU 23 18.39 +/- 1.65 0.185% * 0.0497% (0.49 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 3374 (2.18, 0.59, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.596, support = 0.599, residual support = 1.5: T HG2 GLN 102 - QD1 LEU 23 6.64 +/- 4.31 31.616% * 78.1768% (0.62 10.00 0.58 1.44) = 90.577% kept HA1 GLY 58 - QD1 LEU 23 7.94 +/- 3.96 24.552% * 5.7179% (0.22 1.00 1.22 3.37) = 5.145% kept T HG2 MET 126 - QD1 LEU 23 18.68 +/- 6.74 6.081% * 11.4148% (0.52 10.00 0.10 0.02) = 2.544% kept HB2 LYS+ 113 - QD1 LEU 23 9.99 +/- 5.10 11.556% * 3.7663% (0.38 1.00 0.46 1.22) = 1.595% kept HG3 GLU- 54 - QD1 LEU 23 9.61 +/- 3.10 11.474% * 0.1166% (0.27 1.00 0.02 0.02) = 0.049% HB3 PRO 104 - QD1 LEU 23 11.59 +/- 2.87 2.544% * 0.3078% (0.71 1.00 0.02 0.02) = 0.029% HB2 ASP- 82 - QD1 LEU 23 14.39 +/- 3.27 2.332% * 0.2785% (0.65 1.00 0.02 0.02) = 0.024% HB3 GLU- 75 - QD1 LEU 23 11.67 +/- 2.08 6.310% * 0.0937% (0.22 1.00 0.02 0.02) = 0.022% HG2 PRO 104 - QD1 LEU 23 10.92 +/- 3.27 3.536% * 0.1277% (0.30 1.00 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 1 structures by 0.17 A, kept. Peak 3375 (2.76, 0.59, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.488, support = 1.42, residual support = 4.69: HA1 GLY 58 - QD1 LEU 23 7.94 +/- 3.96 22.169% * 59.2530% (0.67 1.22 3.37) = 61.089% kept HB3 ASP- 115 - QD1 LEU 23 7.90 +/- 5.68 21.265% * 27.2679% (0.16 2.35 9.73) = 26.966% kept HB3 PHE 21 - QD1 LEU 23 4.69 +/- 1.86 31.841% * 6.3965% (0.27 0.33 0.02) = 9.472% kept HE3 LYS+ 20 - QD1 LEU 23 7.80 +/- 2.23 13.901% * 3.0924% (0.44 0.10 0.02) = 1.999% kept HB3 ASN 57 - QD1 LEU 23 11.01 +/- 3.21 2.427% * 3.5895% (0.18 0.28 0.02) = 0.405% kept HB3 ASN 89 - QD1 LEU 23 9.81 +/- 3.78 6.036% * 0.1409% (0.10 0.02 1.25) = 0.040% HB2 ASN 119 - QD1 LEU 23 11.96 +/- 4.13 2.361% * 0.2596% (0.18 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3376 (4.79, 0.59, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.49, support = 2.03, residual support = 5.76: HA ASP- 115 - QD1 LEU 23 7.36 +/- 5.59 33.125% * 32.5567% (0.41 2.45 9.73) = 50.600% kept HA LYS+ 113 - QD1 LEU 23 9.04 +/- 5.43 20.850% * 24.7241% (0.66 1.14 1.22) = 24.187% kept HA PRO 116 - QD1 LEU 23 8.77 +/- 3.96 12.993% * 37.2113% (0.52 2.18 2.28) = 22.685% kept HA ASN 89 - QD1 LEU 23 9.99 +/- 3.34 8.701% * 4.3267% (0.18 0.75 1.25) = 1.766% kept HA MET 97 - QD1 LEU 23 12.25 +/- 2.56 14.634% * 0.9708% (0.11 0.27 0.02) = 0.667% kept HA GLU- 107 - QD1 LEU 23 14.85 +/- 3.88 9.696% * 0.2104% (0.32 0.02 0.02) = 0.096% Distance limit 5.50 A violated in 3 structures by 0.66 A, kept. Peak 3377 (6.72, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.27, support = 3.86, residual support = 32.5: HZ3 TRP 51 - QD1 LEU 23 2.69 +/- 0.75 97.045% * 98.9575% (0.27 3.87 32.56) = 99.968% kept QE TYR 83 - QD1 LEU 23 12.23 +/- 3.67 2.955% * 1.0425% (0.55 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3378 (7.19, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.67, support = 4.82, residual support = 32.6: HH2 TRP 51 - QD1 LEU 23 2.14 +/- 0.62 82.703% * 84.3796% (0.68 4.94 32.56) = 96.273% kept HN TRP 51 - QD1 LEU 23 6.11 +/- 1.35 17.297% * 15.6204% (0.38 1.64 32.56) = 3.727% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3379 (2.93, 0.59, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.521, support = 1.01, residual support = 2.51: HA1 GLY 58 - QD1 LEU 23 7.94 +/- 3.96 45.090% * 63.7242% (0.46 1.22 3.37) = 73.611% kept HE3 LYS+ 60 - QD1 LEU 23 10.36 +/- 3.63 28.488% * 34.6524% (0.70 0.44 0.11) = 25.290% kept HG3 MET 97 - QD1 LEU 23 11.17 +/- 2.31 26.421% * 1.6235% (0.71 0.02 0.02) = 1.099% kept Distance limit 5.50 A violated in 8 structures by 1.71 A, kept. Peak 3380 (7.35, 0.59, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.384, support = 3.01, residual support = 29.7: HZ2 TRP 51 - QD1 LEU 23 3.34 +/- 0.68 64.242% * 78.0475% (0.38 3.24 32.56) = 90.712% kept HE22 GLN 102 - QD1 LEU 23 7.47 +/- 4.24 24.406% * 20.8467% (0.44 0.75 1.44) = 9.205% kept QE PHE 34 - QD1 LEU 23 10.19 +/- 1.52 4.427% * 0.4822% (0.38 0.02 0.02) = 0.039% HZ PHE 34 - QD1 LEU 23 10.75 +/- 1.98 4.254% * 0.4822% (0.38 0.02 0.02) = 0.037% QD PHE 34 - QD1 LEU 23 11.56 +/- 1.41 2.671% * 0.1414% (0.11 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3381 (7.51, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.55, support = 1.83, residual support = 32.6: HE3 TRP 51 - QD1 LEU 23 4.24 +/- 0.57 95.738% * 99.4652% (0.55 1.83 32.56) = 99.976% kept HN ASP- 82 - QD1 LEU 23 14.51 +/- 2.63 4.262% * 0.5348% (0.27 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3382 (9.31, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.474, support = 3.72, residual support = 32.2: HN LEU 23 - QD1 LEU 23 3.33 +/- 0.99 69.372% * 37.9949% (0.35 3.90 47.77) = 58.122% kept HN ILE 29 - QD1 LEU 23 5.16 +/- 1.68 30.628% * 62.0051% (0.65 3.46 10.67) = 41.878% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3383 (7.56, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3384 (7.33, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3385 (7.91, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3386 (8.24, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3387 (1.64, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3388 (1.59, 0.85, 23.55 ppm): 20 chemical-shift based assignments, quality = 0.119, support = 1.35, residual support = 5.14: T HG LEU 17 - QD2 LEU 90 7.58 +/- 3.26 12.435% * 76.2786% (0.11 10.00 1.42 5.55) = 80.052% kept HB3 LEU 17 - QD2 LEU 90 7.74 +/- 3.57 12.771% * 11.6061% (0.16 1.00 1.46 5.55) = 12.509% kept HG3 LYS+ 110 - QD2 LEU 90 10.63 +/- 4.44 11.586% * 3.1805% (0.12 1.00 0.54 0.14) = 3.110% kept HB ILE 19 - QD2 LEU 90 9.76 +/- 3.23 9.466% * 2.5869% (0.12 1.00 0.44 0.02) = 2.067% kept HD3 LYS+ 32 - QD2 LEU 90 12.89 +/- 4.05 4.110% * 4.9372% (0.20 1.00 0.52 0.02) = 1.713% kept HG2 LYS+ 110 - QD2 LEU 90 10.68 +/- 3.90 7.550% * 0.5729% (0.11 1.00 0.11 0.14) = 0.365% kept HB3 LYS+ 32 - QD2 LEU 90 12.24 +/- 3.82 2.872% * 0.2608% (0.27 1.00 0.02 0.02) = 0.063% HB3 LYS+ 32 - QG1 VAL 122 18.33 +/- 6.57 3.677% * 0.0635% (0.07 1.00 0.02 0.02) = 0.020% HG3 LYS+ 60 - QD2 LEU 90 16.87 +/- 5.93 1.633% * 0.1272% (0.13 1.00 0.02 0.35) = 0.018% HG2 LYS+ 110 - QG1 VAL 122 14.47 +/- 4.37 6.074% * 0.0262% (0.03 1.00 0.02 0.02) = 0.013% HG3 LYS+ 78 - QD2 LEU 90 13.92 +/- 1.98 3.262% * 0.0403% (0.04 1.00 0.02 0.02) = 0.011% HD3 LYS+ 60 - QD2 LEU 90 16.55 +/- 5.10 1.434% * 0.0892% (0.09 1.00 0.02 0.35) = 0.011% HB3 LEU 17 - QG1 VAL 122 14.33 +/- 4.90 3.110% * 0.0386% (0.04 1.00 0.02 0.02) = 0.010% HD3 LYS+ 32 - QG1 VAL 122 18.73 +/- 6.64 2.547% * 0.0462% (0.05 1.00 0.02 0.02) = 0.010% HG3 LYS+ 110 - QG1 VAL 122 14.30 +/- 4.45 3.136% * 0.0285% (0.03 1.00 0.02 0.02) = 0.008% HG3 LYS+ 78 - QG1 VAL 122 16.12 +/- 7.84 7.634% * 0.0098% (0.01 1.00 0.02 0.02) = 0.006% HG LEU 17 - QG1 VAL 122 14.31 +/- 4.45 2.040% * 0.0262% (0.03 1.00 0.02 0.02) = 0.005% HG3 LYS+ 60 - QG1 VAL 122 21.95 +/- 5.22 1.655% * 0.0310% (0.03 1.00 0.02 0.02) = 0.004% HB ILE 19 - QG1 VAL 122 16.18 +/- 5.43 1.621% * 0.0285% (0.03 1.00 0.02 0.02) = 0.004% HD3 LYS+ 60 - QG1 VAL 122 21.57 +/- 4.81 1.385% * 0.0217% (0.02 1.00 0.02 0.02) = 0.003% Distance limit 4.59 A violated in 6 structures by 1.08 A, kept. Peak 3389 (0.85, 0.85, 23.55 ppm): 24 chemical-shift based assignments, quality = 0.127, support = 1.93, residual support = 12.9: O QD1 LEU 90 - QD2 LEU 90 2.05 +/- 0.06 27.544% * 54.6354% (0.14 10.0 1.00 2.02 13.16) = 82.603% kept T QG1 VAL 94 - QD2 LEU 90 5.90 +/- 2.21 7.962% * 21.2440% (0.08 1.0 10.00 1.33 0.59) = 9.285% kept O QG2 VAL 122 - QG1 VAL 122 2.06 +/- 0.05 27.698% * 3.6602% (0.01 10.0 1.00 1.30 32.60) = 5.565% kept T QD2 LEU 17 - QD2 LEU 90 6.65 +/- 2.26 2.467% * 16.0228% (0.04 1.0 10.00 2.92 5.55) = 2.170% kept T QD1 ILE 29 - QD2 LEU 90 10.10 +/- 3.59 4.540% * 0.7133% (0.18 1.0 10.00 0.02 0.02) = 0.178% kept T HG2 LYS+ 117 - QG1 VAL 122 10.31 +/- 4.25 6.086% * 0.2522% (0.07 1.0 10.00 0.02 0.02) = 0.084% T HG3 LYS+ 117 - QG1 VAL 122 10.13 +/- 4.34 2.087% * 0.2478% (0.06 1.0 10.00 0.02 0.02) = 0.028% HG2 LYS+ 113 - QD2 LEU 90 9.98 +/- 3.76 7.784% * 0.0390% (0.10 1.0 1.00 0.02 0.02) = 0.017% T HG3 LYS+ 117 - QD2 LEU 90 11.89 +/- 2.81 0.270% * 1.0179% (0.26 1.0 10.00 0.02 0.02) = 0.015% T HG LEU 74 - QD2 LEU 90 9.46 +/- 2.68 0.613% * 0.4287% (0.11 1.0 10.00 0.02 0.02) = 0.014% T HG2 LYS+ 117 - QD2 LEU 90 11.89 +/- 2.63 0.229% * 1.0362% (0.27 1.0 10.00 0.02 0.02) = 0.013% HG3 LYS+ 113 - QD2 LEU 90 10.16 +/- 3.75 6.021% * 0.0231% (0.06 1.0 1.00 0.02 0.02) = 0.008% T QD1 LEU 90 - QG1 VAL 122 11.59 +/- 4.34 0.682% * 0.1330% (0.03 1.0 10.00 0.02 0.02) = 0.005% HB ILE 101 - QD2 LEU 90 9.79 +/- 2.03 0.965% * 0.0931% (0.24 1.0 1.00 0.02 0.02) = 0.005% T HG LEU 74 - QG1 VAL 122 14.37 +/- 5.86 0.584% * 0.1044% (0.03 1.0 10.00 0.02 1.81) = 0.003% T QG2 ILE 100 - QG1 VAL 122 13.25 +/- 3.90 0.320% * 0.1230% (0.03 1.0 10.00 0.02 0.02) = 0.002% QG2 VAL 122 - QD2 LEU 90 11.10 +/- 3.89 1.317% * 0.0231% (0.06 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 100 - QD2 LEU 90 10.10 +/- 2.47 0.487% * 0.0505% (0.13 1.0 1.00 0.02 0.02) = 0.001% T HG2 LYS+ 113 - QG1 VAL 122 14.49 +/- 3.93 0.226% * 0.0949% (0.02 1.0 10.00 0.02 0.02) = 0.001% HB ILE 101 - QG1 VAL 122 13.43 +/- 5.74 0.623% * 0.0227% (0.06 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - QG1 VAL 122 14.15 +/- 3.73 0.256% * 0.0174% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - QG1 VAL 122 11.67 +/- 3.91 0.753% * 0.0039% (0.01 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - QG1 VAL 122 12.22 +/- 4.30 0.296% * 0.0078% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG1 VAL 122 14.35 +/- 3.98 0.191% * 0.0056% (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 3390 (3.81, 0.85, 23.55 ppm): 16 chemical-shift based assignments, quality = 0.23, support = 4.48, residual support = 35.6: HA ASN 89 - QD2 LEU 90 4.48 +/- 0.51 33.225% * 85.2855% (0.23 4.72 37.73) = 94.259% kept HD3 PRO 116 - QD2 LEU 90 8.60 +/- 2.39 13.121% * 10.5293% (0.23 0.58 0.02) = 4.596% kept HA2 GLY 92 - QD2 LEU 90 6.88 +/- 1.24 13.551% * 1.9242% (0.18 0.13 2.54) = 0.867% kept HD3 PRO 112 - QD2 LEU 90 10.08 +/- 3.50 7.522% * 0.3515% (0.22 0.02 0.02) = 0.088% HA GLU- 45 - QD2 LEU 90 15.62 +/- 4.08 3.810% * 0.4125% (0.26 0.02 0.02) = 0.052% HA ILE 48 - QD2 LEU 90 14.91 +/- 4.24 4.614% * 0.2776% (0.18 0.02 0.02) = 0.043% HB3 SER 41 - QD2 LEU 90 16.84 +/- 4.42 2.076% * 0.4062% (0.26 0.02 0.02) = 0.028% HA LYS+ 44 - QD2 LEU 90 14.04 +/- 3.46 2.768% * 0.1718% (0.11 0.02 0.02) = 0.016% HD3 PRO 116 - QG1 VAL 122 12.16 +/- 3.23 4.097% * 0.0889% (0.06 0.02 0.02) = 0.012% HD3 PRO 112 - QG1 VAL 122 14.38 +/- 3.85 3.331% * 0.0856% (0.05 0.02 0.02) = 0.009% HA ILE 48 - QG1 VAL 122 19.14 +/- 5.61 3.764% * 0.0676% (0.04 0.02 0.02) = 0.008% HA ASN 89 - QG1 VAL 122 12.66 +/- 3.90 2.852% * 0.0879% (0.06 0.02 0.02) = 0.008% HA2 GLY 92 - QG1 VAL 122 14.97 +/- 5.23 2.149% * 0.0704% (0.04 0.02 0.02) = 0.005% HA GLU- 45 - QG1 VAL 122 20.67 +/- 4.48 1.041% * 0.1004% (0.06 0.02 0.02) = 0.003% HA LYS+ 44 - QG1 VAL 122 19.44 +/- 4.42 1.596% * 0.0418% (0.03 0.02 0.02) = 0.002% HB3 SER 41 - QG1 VAL 122 22.64 +/- 4.64 0.484% * 0.0989% (0.06 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3391 (0.58, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 3.08, residual support = 47.8: O QD1 LEU 23 - QD2 LEU 23 2.03 +/- 0.06 95.992% * 99.9798% (0.92 10.0 3.08 47.77) = 99.999% kept QD1 ILE 101 - QD2 LEU 23 7.37 +/- 1.47 4.008% * 0.0202% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3392 (2.17, 0.29, 23.82 ppm): 9 chemical-shift based assignments, quality = 0.646, support = 0.888, residual support = 1.95: HG2 GLN 102 - QD2 LEU 23 7.01 +/- 3.21 25.689% * 52.6350% (0.88 0.75 1.44) = 62.200% kept HA1 GLY 58 - QD2 LEU 23 8.44 +/- 2.96 22.463% * 27.8838% (0.26 1.34 3.37) = 28.813% kept HG3 GLN 102 - QD2 LEU 23 7.46 +/- 3.10 19.591% * 5.8274% (0.13 0.58 1.44) = 5.252% kept HB3 GLU- 75 - QD2 LEU 23 11.71 +/- 2.29 6.029% * 7.4887% (0.39 0.24 0.02) = 2.077% kept HG2 MET 126 - QD2 LEU 23 18.64 +/- 6.38 7.068% * 1.8727% (0.23 0.10 0.02) = 0.609% kept HG2 PRO 104 - QD2 LEU 23 10.91 +/- 3.06 7.390% * 1.3307% (0.83 0.02 0.02) = 0.452% kept HB2 ASP- 82 - QD2 LEU 23 14.37 +/- 3.33 4.760% * 1.3697% (0.86 0.02 0.02) = 0.300% kept HB3 PRO 104 - QD2 LEU 23 11.55 +/- 2.55 4.818% * 1.1340% (0.71 0.02 0.02) = 0.251% kept HB3 LYS+ 78 - QD2 LEU 23 15.92 +/- 2.61 2.192% * 0.4580% (0.29 0.02 0.02) = 0.046% Distance limit 5.50 A violated in 1 structures by 0.30 A, kept. Peak 3393 (2.76, 0.29, 23.82 ppm): 7 chemical-shift based assignments, quality = 0.257, support = 2.14, residual support = 8.35: T HB3 ASP- 115 - QD2 LEU 23 7.24 +/- 5.42 29.113% * 66.8280% (0.16 10.00 2.37 9.73) = 81.227% kept HA1 GLY 58 - QD2 LEU 23 8.44 +/- 2.96 12.785% * 23.6791% (0.86 1.00 1.34 3.37) = 12.639% kept HB3 PHE 21 - QD2 LEU 23 4.96 +/- 1.77 25.166% * 4.2162% (0.29 1.00 0.72 0.02) = 4.430% kept HB3 ASN 89 - QD2 LEU 23 10.02 +/- 3.41 9.437% * 3.5410% (0.16 1.00 1.06 1.25) = 1.395% kept HB3 ASN 57 - QD2 LEU 23 11.46 +/- 2.65 2.600% * 1.4172% (0.29 1.00 0.24 0.02) = 0.154% kept HE3 LYS+ 20 - QD2 LEU 23 7.75 +/- 2.37 15.094% * 0.2008% (0.49 1.00 0.02 0.02) = 0.127% kept HB2 ASN 119 - QD2 LEU 23 12.08 +/- 3.79 5.806% * 0.1178% (0.29 1.00 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3394 (2.91, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.599, support = 1.06, residual support = 2.39: HA1 GLY 58 - QD2 LEU 23 8.44 +/- 2.96 33.698% * 61.0816% (0.63 1.34 3.37) = 70.302% kept HE3 LYS+ 60 - QD2 LEU 23 10.24 +/- 3.66 25.845% * 15.8556% (0.45 0.49 0.11) = 13.996% kept HB2 HIS+ 98 - QD2 LEU 23 10.41 +/- 2.37 24.021% * 10.6311% (0.74 0.20 0.02) = 8.722% kept HG3 MET 97 - QD2 LEU 23 11.11 +/- 2.87 16.436% * 12.4317% (0.38 0.45 0.02) = 6.979% kept Distance limit 5.50 A violated in 9 structures by 1.53 A, kept. Peak 3395 (3.26, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.314, support = 3.03, residual support = 46.8: HA LEU 23 - QD2 LEU 23 3.23 +/- 0.69 76.734% * 83.7661% (0.32 3.08 47.77) = 97.804% kept HA ASN 89 - QD2 LEU 23 10.08 +/- 2.89 8.995% * 15.3931% (0.18 1.00 1.25) = 2.107% kept HD3 ARG+ 53 - QD2 LEU 23 8.93 +/- 2.08 10.855% * 0.3976% (0.23 0.02 0.02) = 0.066% HE3 LYS+ 63 - QD2 LEU 23 13.28 +/- 4.36 3.416% * 0.4433% (0.26 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3396 (3.72, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 0.943, residual support = 1.18: HA ASN 89 - QD2 LEU 23 10.08 +/- 2.89 20.599% * 96.2239% (0.69 1.00 1.25) = 94.206% kept HA ILE 48 - QD2 LEU 23 7.46 +/- 2.83 39.510% * 2.5403% (0.91 0.02 0.02) = 4.770% kept HA LEU 43 - QD2 LEU 23 10.37 +/- 2.32 14.108% * 0.8848% (0.32 0.02 0.02) = 0.593% kept HD3 PRO 104 - QD2 LEU 23 9.51 +/- 2.96 25.783% * 0.3510% (0.13 0.02 0.02) = 0.430% kept Distance limit 5.50 A violated in 5 structures by 0.85 A, kept. Peak 3397 (3.85, 0.29, 23.82 ppm): 9 chemical-shift based assignments, quality = 0.545, support = 1.01, residual support = 1.32: HA ASN 89 - QD2 LEU 23 10.08 +/- 2.89 9.099% * 50.3144% (0.83 1.00 1.25) = 37.974% kept HD3 PRO 116 - QD2 LEU 23 7.33 +/- 4.25 26.528% * 16.2627% (0.21 1.30 2.28) = 35.785% kept HB3 SER 88 - QD2 LEU 23 10.04 +/- 2.84 9.799% * 27.3251% (0.60 0.75 0.14) = 22.211% kept HA VAL 87 - QD2 LEU 23 10.08 +/- 3.69 5.994% * 3.0830% (0.49 0.10 0.02) = 1.533% kept HA ILE 48 - QD2 LEU 23 7.46 +/- 2.83 22.201% * 0.5744% (0.47 0.02 0.02) = 1.058% kept HD3 PRO 86 - QD2 LEU 23 9.64 +/- 2.96 8.797% * 1.1041% (0.91 0.02 0.02) = 0.806% kept HA LYS+ 44 - QD2 LEU 23 9.55 +/- 2.53 6.690% * 0.6328% (0.52 0.02 0.02) = 0.351% kept HB2 SER 85 - QD2 LEU 23 10.52 +/- 3.54 8.432% * 0.2809% (0.23 0.02 0.02) = 0.196% kept HA2 GLY 92 - QD2 LEU 23 15.53 +/- 3.00 2.460% * 0.4227% (0.35 0.02 0.02) = 0.086% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 3398 (4.35, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.592, support = 0.557, residual support = 0.368: HA2 GLY 26 - QD2 LEU 23 4.08 +/- 1.53 33.582% * 15.8180% (0.49 0.54 0.18) = 53.884% kept HA ASN 89 - QD2 LEU 23 10.08 +/- 2.89 4.611% * 45.0000% (0.75 1.00 1.25) = 21.049% kept HA LYS+ 117 - QD2 LEU 23 9.03 +/- 4.06 13.075% * 9.7329% (0.60 0.27 0.02) = 12.909% kept HA VAL 73 - QD2 LEU 23 12.13 +/- 2.08 2.169% * 20.0296% (0.91 0.37 0.02) = 4.407% kept HB THR 61 - QD2 LEU 23 10.04 +/- 3.86 7.434% * 5.2558% (0.86 0.10 0.02) = 3.963% kept HA1 GLY 26 - QD2 LEU 23 4.96 +/- 1.49 19.600% * 0.9700% (0.81 0.02 0.18) = 1.929% kept HA LYS+ 60 - QD2 LEU 23 10.19 +/- 3.49 8.707% * 0.9971% (0.16 0.10 0.11) = 0.881% kept HA PRO 112 - QD2 LEU 23 9.91 +/- 3.42 8.145% * 0.9477% (0.14 0.11 0.02) = 0.783% kept HA VAL 94 - QD2 LEU 23 13.37 +/- 2.72 1.709% * 0.9700% (0.81 0.02 0.02) = 0.168% kept HA THR 38 - QD2 LEU 23 15.97 +/- 2.18 0.968% * 0.2788% (0.23 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 3399 (7.33, 0.29, 23.82 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.95, residual support = 32.5: HZ2 TRP 51 - QD2 LEU 23 3.67 +/- 0.89 64.281% * 97.3789% (0.93 2.96 32.56) = 99.695% kept QE PHE 34 - QD2 LEU 23 10.07 +/- 1.56 8.653% * 0.6586% (0.93 0.02 0.02) = 0.091% HZ PHE 34 - QD2 LEU 23 10.68 +/- 1.85 7.614% * 0.6586% (0.93 0.02 0.02) = 0.080% HN VAL 47 - QD2 LEU 23 9.13 +/- 2.09 10.188% * 0.4261% (0.60 0.02 0.02) = 0.069% QD PHE 34 - QD2 LEU 23 11.45 +/- 1.61 5.324% * 0.4783% (0.67 0.02 0.02) = 0.041% HN ARG+ 84 - QD2 LEU 23 12.38 +/- 3.92 3.940% * 0.3995% (0.56 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3400 (7.20, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.909, support = 3.91, residual support = 32.6: HH2 TRP 51 - QD2 LEU 23 2.43 +/- 0.80 81.150% * 89.6755% (0.92 3.99 32.56) = 97.395% kept HN TRP 51 - QD2 LEU 23 6.50 +/- 1.41 18.850% * 10.3245% (0.60 0.70 32.56) = 2.605% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3401 (6.74, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.875, support = 2.93, residual support = 32.6: HZ3 TRP 51 - QD2 LEU 23 3.19 +/- 0.74 96.015% * 99.3215% (0.88 2.93 32.56) = 99.972% kept QE TYR 83 - QD2 LEU 23 12.32 +/- 3.45 3.985% * 0.6785% (0.88 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3402 (3.70, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3404 (2.22, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3405 (1.67, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3406 (0.86, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3407 (0.46, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3408 (-0.04, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3409 (2.22, 3.54, 65.47 ppm): 14 chemical-shift based assignments, quality = 0.123, support = 0.06, residual support = 0.02: HG3 GLU- 75 - HB3 SER 69 14.91 +/- 2.92 12.548% * 34.3055% (0.12 0.10 0.02) = 47.434% kept HG3 GLU- 18 - HB3 SER 69 11.60 +/- 3.95 16.818% * 7.5924% (0.14 0.02 0.02) = 14.070% kept HB2 GLU- 50 - HB3 SER 69 13.46 +/- 3.80 11.109% * 7.2623% (0.14 0.02 0.02) = 8.890% kept HG3 GLU- 107 - HB3 SER 69 19.51 +/- 5.69 7.942% * 7.4420% (0.14 0.02 0.02) = 6.513% kept HB3 PRO 52 - HB3 SER 69 18.80 +/- 4.37 6.481% * 7.7114% (0.14 0.02 0.02) = 5.507% kept HG3 MET 118 - HB3 SER 69 20.46 +/- 3.98 3.479% * 7.8672% (0.15 0.02 0.02) = 3.016% kept HA1 GLY 58 - HB3 SER 69 14.10 +/- 4.23 9.358% * 2.9042% (0.05 0.02 0.02) = 2.995% kept HG3 MET 126 - HB3 SER 69 25.27 +/- 6.76 4.394% * 6.0123% (0.11 0.02 0.02) = 2.911% kept HG2 GLU- 56 - HB3 SER 69 17.77 +/- 4.68 5.441% * 4.1391% (0.08 0.02 0.02) = 2.482% kept HG3 GLU- 109 - HB3 SER 69 21.90 +/- 5.49 2.631% * 6.5712% (0.12 0.02 0.02) = 1.905% kept HG3 GLU- 54 - HB3 SER 69 19.15 +/- 4.30 4.396% * 3.2343% (0.06 0.02 0.02) = 1.567% kept HB VAL 80 - HB3 SER 69 20.12 +/- 4.10 6.483% * 1.5569% (0.03 0.02 0.02) = 1.112% kept HB2 LYS+ 113 - HB3 SER 69 19.21 +/- 3.14 3.783% * 2.1874% (0.04 0.02 0.02) = 0.912% kept HG2 MET 126 - HB3 SER 69 25.32 +/- 6.93 5.138% * 1.2139% (0.02 0.02 0.02) = 0.687% kept Distance limit 5.50 A violated in 13 structures by 2.93 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3410 (1.67, 3.54, 65.47 ppm): 6 chemical-shift based assignments, quality = 0.1, support = 0.02, residual support = 0.02: HD3 LYS+ 55 - HB3 SER 69 16.11 +/- 4.02 16.928% * 22.5711% (0.12 0.02 0.02) = 25.885% kept HB VAL 99 - HB3 SER 69 14.30 +/- 3.35 15.622% * 22.5711% (0.12 0.02 0.02) = 23.889% kept HB3 MET 97 - HB3 SER 69 10.40 +/- 2.90 32.641% * 8.3404% (0.05 0.02 0.02) = 18.444% kept HB3 MET 126 - HB3 SER 69 25.21 +/- 6.84 8.289% * 25.5622% (0.14 0.02 0.02) = 14.355% kept HG3 ARG+ 84 - HB3 SER 69 17.99 +/- 2.70 10.502% * 14.2171% (0.08 0.02 0.02) = 10.115% kept HB3 ARG+ 22 - HB3 SER 69 14.15 +/- 3.23 16.018% * 6.7381% (0.04 0.02 0.02) = 7.312% kept Distance limit 5.50 A violated in 16 structures by 3.18 A, eliminated. Peak unassigned. Peak 3411 (0.45, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.143, support = 1.95, residual support = 5.2: QG2 ILE 68 - HB3 SER 69 4.75 +/- 0.71 47.651% * 52.2340% (0.15 2.11 6.36) = 71.737% kept QD2 LEU 74 - HB3 SER 69 8.16 +/- 1.90 19.103% * 42.9467% (0.15 1.73 2.65) = 23.646% kept QD2 LEU 43 - HB3 SER 69 7.11 +/- 3.51 33.246% * 4.8193% (0.06 0.52 0.19) = 4.618% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3412 (-0.03, 3.54, 65.47 ppm): 1 chemical-shift based assignment, quality = 0.0329, support = 0.02, residual support = 2.65: QD1 LEU 74 - HB3 SER 69 8.42 +/- 2.11 100.000% *100.0000% (0.03 0.02 2.65) = 100.000% kept Distance limit 5.50 A violated in 16 structures by 2.94 A, eliminated. Peak unassigned. Peak 3413 (0.91, 3.43, 65.93 ppm): 14 chemical-shift based assignments, quality = 0.126, support = 4.79, residual support = 27.0: QG1 VAL 47 - HA ILE 48 4.09 +/- 0.77 36.858% * 55.9616% (0.14 4.97 28.02) = 80.761% kept QG2 VAL 47 - HA ILE 48 4.95 +/- 0.72 24.561% * 13.2470% (0.03 5.61 28.02) = 12.739% kept QD1 LEU 67 - HA ILE 48 6.78 +/- 1.68 13.036% * 9.2385% (0.15 0.76 16.13) = 4.716% kept HG LEU 74 - HA ILE 48 13.55 +/- 3.23 1.946% * 15.5259% (0.10 1.96 0.02) = 1.183% kept HG13 ILE 68 - HA ILE 48 11.10 +/- 2.40 3.394% * 3.0815% (0.16 0.24 0.02) = 0.409% kept QG2 VAL 73 - HA ILE 48 14.92 +/- 2.77 1.079% * 1.9054% (0.13 0.18 0.02) = 0.080% QG2 VAL 99 - HA ILE 48 12.98 +/- 3.73 7.628% * 0.2060% (0.13 0.02 0.02) = 0.062% QG2 VAL 87 - HA ILE 48 14.00 +/- 3.62 1.788% * 0.2488% (0.15 0.02 0.02) = 0.017% QG1 VAL 122 - HA ILE 48 19.14 +/- 5.61 3.285% * 0.0749% (0.05 0.02 0.02) = 0.010% QD1 LEU 17 - HA ILE 48 11.81 +/- 3.37 2.987% * 0.0749% (0.05 0.02 0.02) = 0.009% QG2 VAL 105 - HA ILE 48 15.58 +/- 3.11 0.849% * 0.2158% (0.13 0.02 0.02) = 0.007% QG1 VAL 80 - HA ILE 48 19.18 +/- 3.77 0.570% * 0.1108% (0.07 0.02 0.02) = 0.002% QG2 VAL 125 - HA ILE 48 22.26 +/- 6.85 1.472% * 0.0416% (0.03 0.02 0.02) = 0.002% QG1 VAL 105 - HA ILE 48 16.88 +/- 2.44 0.547% * 0.0672% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3414 (0.39, 3.43, 65.93 ppm): 3 chemical-shift based assignments, quality = 0.152, support = 5.91, residual support = 152.9: T QD1 ILE 48 - HA ILE 48 3.06 +/- 0.76 40.529% * 42.5895% (0.16 1.0 10.00 6.67 152.94) = 49.431% kept O HG12 ILE 48 - HA ILE 48 3.29 +/- 0.70 31.850% * 42.5895% (0.16 10.0 1.00 4.77 152.94) = 38.846% kept O HG13 ILE 48 - HA ILE 48 3.52 +/- 0.51 27.621% * 14.8211% (0.06 10.0 1.00 6.46 152.94) = 11.723% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3415 (1.73, 3.43, 65.83 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 6.7, residual support = 152.0: O T HB ILE 48 - HA ILE 48 2.62 +/- 0.28 87.204% * 90.4426% (0.14 10.0 10.00 6.73 152.94) = 99.390% kept HB3 GLU- 50 - HA ILE 48 7.24 +/- 0.83 5.565% * 7.8717% (0.14 1.0 1.00 1.74 1.80) = 0.552% kept T HB ILE 48 - HB2 SER 69 12.19 +/- 2.74 2.865% * 1.4960% (0.23 1.0 10.00 0.02 0.02) = 0.054% HB3 GLU- 50 - HB2 SER 69 14.78 +/- 4.31 1.557% * 0.1496% (0.23 1.0 1.00 0.02 0.02) = 0.003% HB VAL 94 - HB2 SER 69 11.06 +/- 2.86 2.257% * 0.0250% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB VAL 94 - HA ILE 48 16.96 +/- 3.63 0.553% * 0.0151% (0.02 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 3416 (7.34, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 3.39, residual support = 35.4: QE PHE 34 - HG3 LYS+ 32 4.51 +/- 1.12 36.057% * 29.6247% (0.71 2.81 35.82) = 39.339% kept HZ PHE 34 - HG3 LYS+ 32 5.72 +/- 1.52 22.256% * 42.9920% (0.71 4.07 35.82) = 35.238% kept QD PHE 34 - HG3 LYS+ 32 5.23 +/- 1.12 27.212% * 24.1417% (0.46 3.51 35.82) = 24.194% kept HN VAL 47 - HG3 LYS+ 32 11.76 +/- 3.80 11.228% * 2.9185% (0.41 0.48 0.02) = 1.207% kept HZ2 TRP 51 - HG3 LYS+ 32 15.22 +/- 3.69 2.451% * 0.2110% (0.71 0.02 0.02) = 0.019% HN ARG+ 84 - HG3 LYS+ 32 18.92 +/- 3.59 0.796% * 0.1120% (0.38 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3417 (8.23, 1.13, 24.84 ppm): 10 chemical-shift based assignments, quality = 0.696, support = 0.918, residual support = 0.614: HN SER 49 - HG3 LYS+ 32 12.38 +/- 3.63 12.110% * 50.0720% (0.70 1.41 0.81) = 47.289% kept HN LEU 67 - HG3 LYS+ 32 10.06 +/- 4.41 20.777% * 18.8793% (0.69 0.54 0.42) = 30.590% kept HN GLY 58 - HG3 LYS+ 32 15.86 +/- 5.03 9.829% * 16.8102% (0.71 0.46 0.78) = 12.886% kept HN MET 118 - HG3 LYS+ 32 18.63 +/- 5.52 8.482% * 12.0038% (0.70 0.34 0.02) = 7.940% kept HN VAL 94 - HG3 LYS+ 32 13.96 +/- 3.56 10.244% * 0.3818% (0.38 0.02 0.02) = 0.305% kept HN LYS+ 81 - HG3 LYS+ 32 21.31 +/- 4.20 5.285% * 0.7003% (0.69 0.02 0.02) = 0.289% kept HN VAL 105 - HG3 LYS+ 32 15.51 +/- 3.98 8.302% * 0.3532% (0.35 0.02 0.02) = 0.229% kept HN GLU- 45 - HG3 LYS+ 32 11.08 +/- 3.00 14.006% * 0.2018% (0.20 0.02 0.02) = 0.220% kept HN ASP- 115 - HG3 LYS+ 32 17.34 +/- 3.26 6.418% * 0.2723% (0.27 0.02 0.02) = 0.136% kept HN THR 106 - HG3 LYS+ 32 18.52 +/- 4.04 4.547% * 0.3253% (0.32 0.02 0.02) = 0.115% kept Distance limit 5.50 A violated in 9 structures by 1.52 A, kept. Peak 3418 (7.97, 1.48, 24.80 ppm): 2 chemical-shift based assignments, quality = 0.188, support = 4.98, residual support = 43.5: HN LYS+ 72 - HG3 LYS+ 72 3.43 +/- 0.97 92.967% * 99.6699% (0.19 4.98 43.55) = 99.975% kept HN LEU 43 - HG3 LYS+ 72 12.33 +/- 3.46 7.033% * 0.3301% (0.15 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3419 (8.14, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3420 (7.60, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3421 (7.07, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3422 (3.17, 0.82, 25.69 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 3.12: HD3 ARG+ 84 - QD2 LEU 17 9.39 +/- 4.30 22.531% * 93.7619% (0.98 2.08 3.26) = 94.947% kept HA1 GLY 58 - QD2 LEU 17 11.85 +/- 6.55 20.501% * 4.4662% (0.21 0.47 0.02) = 4.115% kept HB3 PHE 34 - QD2 LEU 17 9.09 +/- 3.42 17.718% * 0.8686% (0.95 0.02 3.98) = 0.692% kept HD3 PRO 35 - QD2 LEU 17 10.75 +/- 3.45 8.511% * 0.3775% (0.41 0.02 0.02) = 0.144% kept HD2 ARG+ 53 - QD2 LEU 17 13.81 +/- 5.14 5.602% * 0.2553% (0.28 0.02 0.02) = 0.064% HD3 ARG+ 84 - HG2 LYS+ 117 12.93 +/- 3.95 6.765% * 0.0540% (0.06 0.02 0.02) = 0.016% HD3 ARG+ 84 - HG3 LYS+ 117 12.97 +/- 3.97 5.989% * 0.0400% (0.04 0.02 0.02) = 0.011% HB3 PHE 34 - HG2 LYS+ 117 21.17 +/- 6.46 1.034% * 0.0521% (0.06 0.02 0.02) = 0.002% HD2 ARG+ 53 - HG2 LYS+ 117 17.03 +/- 6.43 3.299% * 0.0153% (0.02 0.02 0.02) = 0.002% HB3 PHE 34 - HG3 LYS+ 117 21.14 +/- 6.40 0.996% * 0.0386% (0.04 0.02 0.02) = 0.002% HD2 ARG+ 53 - HG3 LYS+ 117 17.25 +/- 6.09 2.363% * 0.0113% (0.01 0.02 0.02) = 0.001% HD3 PRO 35 - HG2 LYS+ 117 22.62 +/- 6.91 0.901% * 0.0226% (0.02 0.02 0.02) = 0.001% HD3 PRO 35 - HG3 LYS+ 117 22.56 +/- 6.90 0.940% * 0.0168% (0.02 0.02 0.02) = 0.001% HA1 GLY 58 - HG2 LYS+ 117 17.75 +/- 5.32 1.336% * 0.0113% (0.01 0.02 0.02) = 0.001% HA1 GLY 58 - HG3 LYS+ 117 17.71 +/- 5.41 1.511% * 0.0084% (0.01 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 3423 (3.98, 0.82, 25.69 ppm): 21 chemical-shift based assignments, quality = 0.978, support = 3.8, residual support = 16.6: HA ASN 89 - QD2 LEU 17 6.07 +/- 1.89 20.925% * 86.9844% (0.99 3.99 17.51) = 94.865% kept HA LYS+ 44 - QD2 LEU 17 10.44 +/- 3.19 8.596% * 6.5436% (1.00 0.30 0.02) = 2.932% kept HA1 GLY 92 - QD2 LEU 17 9.28 +/- 3.20 10.418% * 1.7514% (0.95 0.08 0.02) = 0.951% kept HA ASN 89 - HG2 LYS+ 117 12.60 +/- 2.42 3.795% * 1.8615% (0.06 1.42 0.52) = 0.368% kept HA ASN 89 - HG3 LYS+ 117 12.61 +/- 2.58 4.863% * 1.3791% (0.04 1.42 0.52) = 0.350% kept HB THR 95 - QD2 LEU 17 9.85 +/- 3.73 10.808% * 0.4185% (0.95 0.02 0.02) = 0.236% kept HB3 SER 77 - QD2 LEU 17 12.18 +/- 3.99 7.993% * 0.4413% (1.00 0.02 0.02) = 0.184% kept HB THR 39 - QD2 LEU 17 12.73 +/- 2.42 3.930% * 0.2328% (0.53 0.02 0.02) = 0.048% HA ALA 93 - QD2 LEU 17 10.13 +/- 3.05 5.007% * 0.1660% (0.38 0.02 0.02) = 0.043% HB3 SER 77 - HG3 LYS+ 117 18.49 +/- 5.82 5.667% * 0.0196% (0.04 0.02 0.02) = 0.006% HB3 SER 77 - HG2 LYS+ 117 18.50 +/- 5.70 4.110% * 0.0265% (0.06 0.02 0.02) = 0.006% HA LYS+ 44 - HG2 LYS+ 117 19.00 +/- 4.68 1.397% * 0.0265% (0.06 0.02 0.02) = 0.002% HB THR 39 - HG2 LYS+ 117 24.00 +/- 6.19 2.559% * 0.0140% (0.03 0.02 0.02) = 0.002% HA1 GLY 92 - HG2 LYS+ 117 17.51 +/- 3.60 1.229% * 0.0251% (0.06 0.02 0.02) = 0.002% HA LYS+ 44 - HG3 LYS+ 117 19.06 +/- 4.47 1.503% * 0.0197% (0.04 0.02 0.02) = 0.002% HB THR 95 - HG2 LYS+ 117 19.51 +/- 4.67 1.154% * 0.0251% (0.06 0.02 0.02) = 0.002% HA1 GLY 92 - HG3 LYS+ 117 17.40 +/- 3.66 1.271% * 0.0186% (0.04 0.02 0.02) = 0.001% HB THR 95 - HG3 LYS+ 117 19.41 +/- 4.70 1.124% * 0.0186% (0.04 0.02 0.02) = 0.001% HB THR 39 - HG3 LYS+ 117 23.97 +/- 5.85 1.613% * 0.0103% (0.02 0.02 0.02) = 0.001% HA ALA 93 - HG2 LYS+ 117 19.19 +/- 4.21 1.030% * 0.0100% (0.02 0.02 0.02) = 0.001% HA ALA 93 - HG3 LYS+ 117 19.08 +/- 4.20 1.008% * 0.0074% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.29 A, kept. Peak 3424 (4.29, 0.82, 25.69 ppm): 39 chemical-shift based assignments, quality = 0.829, support = 2.75, residual support = 9.78: HA ASN 89 - QD2 LEU 17 6.07 +/- 1.89 8.256% * 42.0816% (0.86 3.99 17.51) = 43.022% kept HA LEU 90 - QD2 LEU 17 7.66 +/- 3.03 8.535% * 30.8054% (0.97 2.61 5.55) = 32.558% kept HA VAL 73 - QD2 LEU 17 7.31 +/- 2.99 9.858% * 7.8130% (0.77 0.83 1.58) = 9.537% kept HA ILE 29 - QD2 LEU 17 8.30 +/- 3.60 9.901% * 3.4149% (0.57 0.49 4.02) = 4.187% kept HA ARG+ 84 - QD2 LEU 17 9.31 +/- 3.65 7.799% * 3.8984% (0.28 1.15 3.26) = 3.765% kept HA SER 85 - QD2 LEU 17 7.97 +/- 2.31 4.973% * 4.8513% (0.38 1.06 0.02) = 2.988% kept HA PRO 104 - QD2 LEU 17 7.54 +/- 2.56 6.355% * 2.7276% (0.87 0.26 0.02) = 2.146% kept HA ALA 91 - QD2 LEU 17 8.54 +/- 3.06 5.520% * 2.1294% (0.41 0.42 0.11) = 1.455% kept HA ASN 89 - HG2 LYS+ 117 12.60 +/- 2.42 0.794% * 0.9006% (0.05 1.42 0.52) = 0.089% HA ASN 89 - HG3 LYS+ 117 12.61 +/- 2.58 1.008% * 0.6672% (0.04 1.42 0.52) = 0.083% HD3 PRO 59 - QD2 LEU 17 12.41 +/- 6.27 5.394% * 0.0916% (0.38 0.02 0.02) = 0.061% HA THR 106 - QD2 LEU 17 10.79 +/- 3.30 1.900% * 0.2118% (0.87 0.02 0.02) = 0.050% HA PRO 52 - QD2 LEU 17 13.19 +/- 5.05 1.428% * 0.0916% (0.38 0.02 0.02) = 0.016% HA PRO 112 - QD2 LEU 17 11.43 +/- 2.37 1.278% * 0.0754% (0.31 0.02 0.02) = 0.012% HA VAL 65 - QD2 LEU 17 12.98 +/- 3.52 0.966% * 0.0754% (0.31 0.02 0.02) = 0.009% HA ILE 29 - HG2 LYS+ 117 14.63 +/- 5.33 2.922% * 0.0083% (0.03 0.02 0.02) = 0.003% HA ILE 29 - HG3 LYS+ 117 14.87 +/- 5.21 3.071% * 0.0061% (0.03 0.02 0.02) = 0.002% HA PRO 104 - HG2 LYS+ 117 13.88 +/- 3.24 0.999% * 0.0127% (0.05 0.02 0.02) = 0.002% HA LEU 90 - HG2 LYS+ 117 14.62 +/- 3.30 0.806% * 0.0141% (0.06 0.02 0.02) = 0.001% HA PRO 52 - HG3 LYS+ 117 18.06 +/- 6.09 2.648% * 0.0041% (0.02 0.02 0.02) = 0.001% HA THR 106 - HG2 LYS+ 117 15.51 +/- 4.18 0.825% * 0.0127% (0.05 0.02 0.02) = 0.001% HA LEU 90 - HG3 LYS+ 117 14.57 +/- 3.43 0.964% * 0.0105% (0.04 0.02 0.02) = 0.001% HA THR 106 - HG3 LYS+ 117 15.50 +/- 4.05 0.961% * 0.0094% (0.04 0.02 0.02) = 0.001% HA PRO 52 - HG2 LYS+ 117 17.87 +/- 6.34 1.639% * 0.0055% (0.02 0.02 0.02) = 0.001% HA PRO 104 - HG3 LYS+ 117 13.90 +/- 3.31 0.906% * 0.0094% (0.04 0.02 0.02) = 0.001% HA SER 85 - HG2 LYS+ 117 11.02 +/- 2.32 1.526% * 0.0055% (0.02 0.02 0.02) = 0.001% HA VAL 73 - HG2 LYS+ 117 16.47 +/- 3.76 0.620% * 0.0113% (0.05 0.02 0.02) = 0.001% HA SER 85 - HG3 LYS+ 117 11.04 +/- 2.37 1.467% * 0.0041% (0.02 0.02 0.02) = 0.001% HA PRO 112 - HG2 LYS+ 117 12.59 +/- 2.62 1.004% * 0.0045% (0.02 0.02 0.02) = 0.001% HA ARG+ 84 - HG3 LYS+ 117 12.99 +/- 3.33 1.425% * 0.0030% (0.01 0.02 0.02) = 0.001% HA VAL 73 - HG3 LYS+ 117 16.42 +/- 3.67 0.480% * 0.0083% (0.03 0.02 0.02) = 0.000% HA ARG+ 84 - HG2 LYS+ 117 12.90 +/- 3.28 0.975% * 0.0041% (0.02 0.02 0.02) = 0.000% HA PRO 112 - HG3 LYS+ 117 12.57 +/- 2.65 0.815% * 0.0033% (0.01 0.02 0.02) = 0.000% HA ALA 91 - HG2 LYS+ 117 15.90 +/- 3.75 0.372% * 0.0060% (0.02 0.02 0.02) = 0.000% HD3 PRO 59 - HG2 LYS+ 117 18.48 +/- 5.36 0.392% * 0.0055% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 117 15.75 +/- 3.82 0.444% * 0.0045% (0.02 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 117 18.45 +/- 5.49 0.376% * 0.0041% (0.02 0.02 0.02) = 0.000% HA VAL 65 - HG2 LYS+ 117 22.25 +/- 6.03 0.217% * 0.0045% (0.02 0.02 0.02) = 0.000% HA VAL 65 - HG3 LYS+ 117 22.24 +/- 5.86 0.182% * 0.0033% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3425 (4.54, 0.82, 25.69 ppm): 21 chemical-shift based assignments, quality = 0.719, support = 3.97, residual support = 52.9: HA LEU 17 - QD2 LEU 17 3.22 +/- 0.74 46.833% * 54.8856% (0.76 4.04 61.24) = 81.634% kept HA ASN 89 - QD2 LEU 17 6.07 +/- 1.89 13.167% * 39.2077% (0.55 3.99 17.51) = 16.395% kept HA VAL 73 - QD2 LEU 17 7.31 +/- 2.99 15.989% * 3.6617% (0.25 0.83 1.58) = 1.859% kept HA ASN 89 - HG2 LYS+ 117 12.60 +/- 2.42 1.362% * 0.8391% (0.03 1.42 0.52) = 0.036% HA ASN 89 - HG3 LYS+ 117 12.61 +/- 2.58 1.499% * 0.6216% (0.02 1.42 0.52) = 0.030% HA LYS+ 78 - QD2 LEU 17 13.78 +/- 4.06 1.534% * 0.3083% (0.87 0.02 0.02) = 0.015% HA THR 79 - QD2 LEU 17 13.37 +/- 4.01 1.673% * 0.2581% (0.73 0.02 0.02) = 0.014% HB THR 46 - QD2 LEU 17 11.24 +/- 3.74 4.137% * 0.0548% (0.15 0.02 0.02) = 0.007% HA LYS+ 55 - QD2 LEU 17 13.10 +/- 5.91 3.577% * 0.0548% (0.15 0.02 0.02) = 0.006% HA LEU 17 - HG2 LYS+ 117 14.04 +/- 4.17 1.822% * 0.0163% (0.05 0.02 0.02) = 0.001% HA LEU 17 - HG3 LYS+ 117 13.94 +/- 4.34 1.940% * 0.0121% (0.03 0.02 0.02) = 0.001% HA LYS+ 78 - HG3 LYS+ 117 19.77 +/- 5.11 0.834% * 0.0137% (0.04 0.02 0.02) = 0.000% HA LYS+ 78 - HG2 LYS+ 117 19.73 +/- 4.86 0.616% * 0.0185% (0.05 0.02 0.02) = 0.000% HA THR 79 - HG2 LYS+ 117 18.58 +/- 3.61 0.500% * 0.0155% (0.04 0.02 0.02) = 0.000% HA THR 79 - HG3 LYS+ 117 18.69 +/- 3.97 0.568% * 0.0115% (0.03 0.02 0.02) = 0.000% HA VAL 73 - HG2 LYS+ 117 16.47 +/- 3.76 0.994% * 0.0053% (0.01 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 117 16.42 +/- 3.67 0.779% * 0.0039% (0.01 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 117 18.40 +/- 5.53 0.571% * 0.0033% (0.01 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 117 19.31 +/- 5.33 0.547% * 0.0033% (0.01 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 117 18.56 +/- 5.43 0.594% * 0.0024% (0.01 0.02 0.02) = 0.000% HB THR 46 - HG3 LYS+ 117 19.38 +/- 5.03 0.466% * 0.0024% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3426 (1.59, 0.82, 25.69 ppm): 30 chemical-shift based assignments, quality = 0.536, support = 3.89, residual support = 61.0: O HB3 LEU 17 - QD2 LEU 17 2.74 +/- 0.34 24.637% * 68.9788% (0.73 10.0 1.00 3.71 61.24) = 54.372% kept O T HG LEU 17 - QD2 LEU 17 2.11 +/- 0.01 48.272% * 29.3192% (0.31 10.0 10.00 4.13 61.24) = 45.281% kept HB ILE 19 - QD2 LEU 17 6.16 +/- 1.97 7.907% * 1.2685% (0.34 1.0 1.00 0.78 1.45) = 0.321% kept HD3 LYS+ 32 - QD2 LEU 17 9.42 +/- 2.97 4.436% * 0.0793% (0.84 1.0 1.00 0.02 0.30) = 0.011% HB3 LYS+ 32 - QD2 LEU 17 9.14 +/- 2.97 3.111% * 0.0917% (0.97 1.0 1.00 0.02 0.30) = 0.009% HG3 LYS+ 60 - QD2 LEU 17 13.64 +/- 5.44 1.677% * 0.0357% (0.38 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 110 - QD2 LEU 17 12.59 +/- 3.64 0.541% * 0.0538% (0.57 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD2 LEU 17 12.71 +/- 3.57 0.484% * 0.0500% (0.53 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - QD2 LEU 17 13.23 +/- 4.71 0.689% * 0.0237% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QD2 LEU 17 13.34 +/- 3.61 0.517% * 0.0211% (0.22 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 17 - HG2 LYS+ 117 13.93 +/- 3.65 0.409% * 0.0176% (0.02 1.0 10.00 0.02 0.02) = 0.000% T HG LEU 17 - HG3 LYS+ 117 13.95 +/- 3.72 0.410% * 0.0130% (0.01 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 17 - HG3 LYS+ 117 14.32 +/- 4.73 0.959% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HG2 LYS+ 117 14.35 +/- 4.58 0.704% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG2 LYS+ 117 20.35 +/- 6.09 0.857% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG3 LYS+ 117 18.99 +/- 6.02 0.369% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG2 LYS+ 117 19.00 +/- 5.90 0.250% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG2 LYS+ 117 19.61 +/- 6.09 0.248% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG3 LYS+ 117 19.60 +/- 6.19 0.301% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG3 LYS+ 117 20.36 +/- 6.12 0.552% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG2 LYS+ 117 14.96 +/- 3.33 0.228% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG2 LYS+ 117 14.97 +/- 3.24 0.244% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 117 20.20 +/- 5.97 0.447% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG3 LYS+ 117 14.91 +/- 3.53 0.259% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG3 LYS+ 117 14.91 +/- 3.41 0.256% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 117 16.26 +/- 4.87 0.276% * 0.0019% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 LYS+ 117 16.31 +/- 4.87 0.297% * 0.0014% (0.02 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG3 LYS+ 117 20.24 +/- 5.87 0.261% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG3 LYS+ 117 19.11 +/- 4.78 0.232% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG2 LYS+ 117 19.02 +/- 4.54 0.166% * 0.0013% (0.01 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 3427 (1.68, 0.82, 25.69 ppm): 12 chemical-shift based assignments, quality = 0.284, support = 0.808, residual support = 2.8: HG3 ARG+ 84 - QD2 LEU 17 9.55 +/- 4.05 21.852% * 74.4760% (0.18 0.94 3.26) = 85.297% kept HD3 LYS+ 55 - QD2 LEU 17 13.09 +/- 5.08 16.440% * 8.9302% (0.99 0.02 0.02) = 7.694% kept HB VAL 99 - QD2 LEU 17 11.22 +/- 2.39 11.068% * 8.9302% (0.99 0.02 0.29) = 5.180% kept HB3 MET 126 - QD2 LEU 17 17.97 +/- 5.40 4.275% * 5.1010% (0.57 0.02 0.02) = 1.143% kept HB VAL 99 - HG2 LYS+ 117 17.18 +/- 5.78 7.268% * 0.5357% (0.06 0.02 0.02) = 0.204% kept HD3 LYS+ 55 - HG2 LYS+ 117 19.16 +/- 5.51 4.003% * 0.5357% (0.06 0.02 0.02) = 0.112% kept HB VAL 99 - HG3 LYS+ 117 17.39 +/- 5.83 4.087% * 0.3969% (0.04 0.02 0.02) = 0.085% HD3 LYS+ 55 - HG3 LYS+ 117 19.34 +/- 5.37 3.584% * 0.3969% (0.04 0.02 0.02) = 0.075% HB3 MET 126 - HG2 LYS+ 117 18.80 +/- 5.43 4.188% * 0.3060% (0.03 0.02 0.02) = 0.067% HB3 MET 126 - HG3 LYS+ 117 18.49 +/- 5.82 5.386% * 0.2267% (0.03 0.02 0.02) = 0.064% HG3 ARG+ 84 - HG2 LYS+ 117 13.25 +/- 3.86 9.752% * 0.0947% (0.01 0.02 0.02) = 0.048% HG3 ARG+ 84 - HG3 LYS+ 117 13.38 +/- 3.80 8.097% * 0.0701% (0.01 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 8 structures by 1.56 A, kept. Peak 3428 (1.37, 0.82, 25.69 ppm): 33 chemical-shift based assignments, quality = 0.228, support = 5.03, residual support = 54.8: O HB2 LEU 17 - QD2 LEU 17 2.54 +/- 0.44 36.292% * 58.8772% (0.18 10.0 5.43 61.24) = 88.982% kept HG LEU 74 - QD2 LEU 17 7.15 +/- 2.35 4.691% * 27.9810% (0.51 1.0 3.24 5.70) = 5.467% kept QB ALA 91 - QD2 LEU 17 6.44 +/- 2.52 12.345% * 7.7707% (0.87 1.0 0.53 0.11) = 3.995% kept HG13 ILE 19 - QD2 LEU 17 6.51 +/- 1.66 9.288% * 3.4906% (0.65 1.0 0.32 1.45) = 1.350% kept HB3 LYS+ 20 - QD2 LEU 17 7.74 +/- 2.33 8.355% * 0.3295% (0.98 1.0 0.02 0.02) = 0.115% kept HB2 LYS+ 20 - QD2 LEU 17 7.40 +/- 2.02 3.930% * 0.2569% (0.76 1.0 0.02 0.02) = 0.042% HG2 LYS+ 78 - QD2 LEU 17 13.58 +/- 3.86 0.986% * 0.3244% (0.97 1.0 0.02 0.02) = 0.013% HG3 LYS+ 20 - QD2 LEU 17 8.44 +/- 1.96 1.707% * 0.1262% (0.38 1.0 0.02 0.02) = 0.009% QG2 THR 39 - QD2 LEU 17 10.62 +/- 2.00 0.740% * 0.2808% (0.84 1.0 0.02 0.02) = 0.009% HG3 ARG+ 22 - QD2 LEU 17 11.40 +/- 2.85 0.533% * 0.2309% (0.69 1.0 0.02 0.02) = 0.005% HD3 LYS+ 20 - QD2 LEU 17 8.61 +/- 2.01 1.252% * 0.0838% (0.25 1.0 0.02 0.02) = 0.004% HB3 LYS+ 20 - HG2 LYS+ 117 14.95 +/- 4.78 1.368% * 0.0198% (0.06 1.0 0.02 1.98) = 0.001% HG3 ARG+ 22 - HG2 LYS+ 117 14.56 +/- 4.95 1.586% * 0.0139% (0.04 1.0 0.02 0.02) = 0.001% QG2 THR 39 - HG2 LYS+ 117 19.98 +/- 5.67 1.039% * 0.0168% (0.05 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HG2 LYS+ 117 15.04 +/- 4.85 1.102% * 0.0154% (0.05 1.0 0.02 1.98) = 0.001% HG3 LYS+ 20 - HG2 LYS+ 117 14.77 +/- 5.52 1.645% * 0.0076% (0.02 1.0 0.02 1.98) = 0.001% HB3 LYS+ 20 - HG3 LYS+ 117 15.04 +/- 4.70 0.795% * 0.0146% (0.04 1.0 0.02 1.98) = 0.000% QB ALA 91 - HG2 LYS+ 117 12.98 +/- 3.38 0.634% * 0.0175% (0.05 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG3 LYS+ 117 15.15 +/- 4.84 0.806% * 0.0114% (0.03 1.0 0.02 1.98) = 0.000% HG3 ARG+ 22 - HG3 LYS+ 117 14.86 +/- 4.79 0.798% * 0.0103% (0.03 1.0 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 117 12.88 +/- 3.45 0.604% * 0.0130% (0.04 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 117 19.96 +/- 5.38 0.621% * 0.0125% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG2 LYS+ 117 14.69 +/- 5.47 1.500% * 0.0050% (0.01 1.0 0.02 1.98) = 0.000% HG3 LYS+ 20 - HG3 LYS+ 117 14.92 +/- 5.46 1.198% * 0.0056% (0.02 1.0 0.02 1.98) = 0.000% HG2 LYS+ 78 - HG3 LYS+ 117 19.33 +/- 4.63 0.429% * 0.0144% (0.04 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG2 LYS+ 117 19.26 +/- 4.40 0.307% * 0.0195% (0.06 1.0 0.02 0.02) = 0.000% HG LEU 74 - HG2 LYS+ 117 14.84 +/- 3.66 0.548% * 0.0104% (0.03 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 117 14.88 +/- 5.32 1.325% * 0.0037% (0.01 1.0 0.02 1.98) = 0.000% HG13 ILE 19 - HG2 LYS+ 117 16.58 +/- 5.37 0.315% * 0.0130% (0.04 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HG2 LYS+ 117 14.10 +/- 4.29 1.139% * 0.0035% (0.01 1.0 0.02 0.02) = 0.000% HG LEU 74 - HG3 LYS+ 117 14.90 +/- 3.62 0.480% * 0.0077% (0.02 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HG3 LYS+ 117 14.06 +/- 4.46 1.315% * 0.0026% (0.01 1.0 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 LYS+ 117 16.59 +/- 5.34 0.328% * 0.0097% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3429 (0.82, 0.82, 25.69 ppm): 1 diagonal assignment: QD2 LEU 17 - QD2 LEU 17 (0.99) kept Peak 3430 (3.70, 1.34, 25.00 ppm): 10 chemical-shift based assignments, quality = 0.244, support = 6.0, residual support = 50.2: HA ASN 89 - QB ALA 103 3.53 +/- 0.41 55.200% * 82.9421% (0.24 6.07 50.84) = 98.667% kept HA ASN 89 - HG3 LYS+ 20 10.82 +/- 2.96 3.494% * 15.1390% (0.25 1.10 2.30) = 1.140% kept HD2 PRO 52 - QB ALA 103 13.11 +/- 4.35 10.560% * 0.2609% (0.23 0.02 0.02) = 0.059% HA ILE 48 - HG3 LYS+ 20 10.23 +/- 2.59 5.219% * 0.3830% (0.34 0.02 0.02) = 0.043% HA SER 27 - QB ALA 103 11.68 +/- 3.62 11.942% * 0.1296% (0.12 0.02 0.02) = 0.033% HA SER 27 - HG3 LYS+ 20 8.84 +/- 1.47 6.140% * 0.1311% (0.12 0.02 0.02) = 0.017% HA ILE 48 - QB ALA 103 12.14 +/- 2.55 2.107% * 0.3786% (0.34 0.02 0.02) = 0.017% HA LYS+ 81 - QB ALA 103 11.31 +/- 2.97 3.471% * 0.1849% (0.17 0.02 0.02) = 0.014% HD2 PRO 52 - HG3 LYS+ 20 15.49 +/- 2.09 0.856% * 0.2639% (0.24 0.02 0.02) = 0.005% HA LYS+ 81 - HG3 LYS+ 20 15.90 +/- 2.82 1.009% * 0.1870% (0.17 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3431 (3.70, 1.29, 24.93 ppm): 10 chemical-shift based assignments, quality = 0.265, support = 5.82, residual support = 48.2: HA ASN 89 - QB ALA 103 3.53 +/- 0.41 60.227% * 53.4496% (0.25 6.07 50.84) = 94.815% kept HA ILE 48 - HG2 LYS+ 32 12.23 +/- 2.50 4.240% * 32.9776% (0.66 1.39 0.65) = 4.119% kept HA ASN 89 - HG2 LYS+ 32 13.32 +/- 3.58 2.580% * 12.2374% (0.48 0.72 0.02) = 0.930% kept HD2 PRO 52 - QB ALA 103 13.11 +/- 4.35 11.467% * 0.1681% (0.24 0.02 0.02) = 0.057% HA SER 27 - QB ALA 103 11.68 +/- 3.62 12.977% * 0.0835% (0.12 0.02 0.02) = 0.032% HA ILE 48 - QB ALA 103 12.14 +/- 2.55 2.297% * 0.2440% (0.34 0.02 0.02) = 0.017% HA LYS+ 81 - QB ALA 103 11.31 +/- 2.97 3.773% * 0.1191% (0.17 0.02 0.02) = 0.013% HD2 PRO 52 - HG2 LYS+ 32 16.63 +/- 3.59 1.060% * 0.3267% (0.46 0.02 0.02) = 0.010% HA SER 27 - HG2 LYS+ 32 15.36 +/- 1.49 0.955% * 0.1623% (0.23 0.02 0.02) = 0.005% HA LYS+ 81 - HG2 LYS+ 32 20.84 +/- 4.13 0.424% * 0.2315% (0.32 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3432 (4.99, 1.77, 25.40 ppm): 2 chemical-shift based assignments, quality = 0.436, support = 2.16, residual support = 6.54: HA ILE 68 - HG2 PRO 31 5.37 +/- 1.27 77.203% * 99.5895% (0.44 2.17 6.54) = 99.878% kept HA PHE 34 - HG2 PRO 31 9.96 +/- 1.71 22.797% * 0.4105% (0.19 0.02 0.02) = 0.122% kept Distance limit 5.50 A violated in 1 structures by 0.32 A, kept. Peak 3433 (4.99, 1.94, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.509, support = 2.14, residual support = 6.54: HA ILE 68 - HG3 PRO 31 5.59 +/- 1.28 78.327% * 99.5846% (0.51 2.14 6.54) = 99.885% kept HA PHE 34 - HG3 PRO 31 10.08 +/- 1.67 21.673% * 0.4154% (0.23 0.02 0.02) = 0.115% kept Distance limit 5.50 A violated in 1 structures by 0.38 A, kept. Peak 3434 (1.78, 1.94, 25.25 ppm): 13 chemical-shift based assignments, quality = 0.328, support = 3.15, residual support = 25.7: O T HG2 PRO 31 - HG3 PRO 31 1.75 +/- 0.00 83.680% * 99.2310% (0.33 10.0 10.00 3.15 25.72) = 99.994% kept HB VAL 94 - HG3 PRO 31 10.59 +/- 3.57 11.747% * 0.0198% (0.07 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 18 - HG3 PRO 31 9.17 +/- 1.94 0.932% * 0.0802% (0.27 1.0 1.00 0.02 0.20) = 0.001% HB3 LYS+ 44 - HG3 PRO 31 8.95 +/- 1.95 1.120% * 0.0567% (0.19 1.0 1.00 0.02 1.20) = 0.001% HB2 LYS+ 117 - HG3 PRO 31 15.44 +/- 5.11 0.394% * 0.0765% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HG3 PRO 31 14.49 +/- 3.02 0.310% * 0.0924% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HG3 PRO 31 15.13 +/- 3.37 0.218% * 0.0999% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HG3 PRO 31 16.01 +/- 5.19 0.310% * 0.0688% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG3 PRO 31 16.04 +/- 4.66 0.722% * 0.0278% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HG3 PRO 31 15.80 +/- 3.30 0.214% * 0.0765% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 PRO 31 16.38 +/- 2.27 0.127% * 0.0802% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HG3 PRO 31 20.75 +/- 4.29 0.101% * 0.0727% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HG3 PRO 31 19.79 +/- 4.16 0.125% * 0.0175% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 3435 (2.11, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3436 (3.43, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3437 (4.98, 0.45, 25.58 ppm): 1 chemical-shift based assignment, quality = 0.307, support = 2.3, residual support = 15.1: HA ILE 68 - QD2 LEU 74 5.72 +/- 2.09 100.000% *100.0000% (0.31 2.30 15.13) = 100.000% kept Distance limit 5.50 A violated in 7 structures by 1.03 A, kept. Peak 3438 (4.19, 0.45, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.441, support = 3.34, residual support = 14.0: HA VAL 73 - QD2 LEU 74 4.27 +/- 1.02 40.716% * 28.0648% (0.20 4.77 21.97) = 55.037% kept HA ASN 89 - QD2 LEU 74 7.10 +/- 2.10 14.910% * 44.2133% (0.86 1.80 5.77) = 31.751% kept HA LYS+ 44 - QD2 LEU 74 9.31 +/- 2.89 13.171% * 10.7256% (0.24 1.56 1.29) = 6.804% kept HA ASP- 82 - QD2 LEU 74 10.36 +/- 2.81 9.194% * 10.1025% (0.81 0.44 0.02) = 4.474% kept HA ALA 42 - QD2 LEU 74 11.33 +/- 3.01 6.901% * 4.8968% (0.18 0.96 0.02) = 1.628% kept HA MET 126 - QD2 LEU 74 18.24 +/- 6.87 5.653% * 0.4639% (0.81 0.02 0.02) = 0.126% kept HB3 SER 49 - QD2 LEU 74 13.03 +/- 2.44 2.977% * 0.5659% (0.22 0.09 0.02) = 0.081% HA GLU- 64 - QD2 LEU 74 14.15 +/- 3.28 2.286% * 0.5173% (0.90 0.02 0.02) = 0.057% HA GLU- 109 - QD2 LEU 74 13.92 +/- 2.43 1.801% * 0.3346% (0.58 0.02 0.02) = 0.029% HA LYS+ 110 - QD2 LEU 74 13.80 +/- 2.81 2.392% * 0.1152% (0.20 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3439 (3.94, 0.45, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.608, support = 3.72, residual support = 82.4: HA LEU 74 - QD2 LEU 74 3.28 +/- 0.74 41.609% * 43.4335% (0.55 4.32 104.55) = 78.138% kept HA LYS+ 44 - QD2 LEU 74 9.31 +/- 2.89 11.357% * 24.3195% (0.85 1.56 1.29) = 11.942% kept HA ASN 89 - QD2 LEU 74 7.10 +/- 2.10 7.051% * 28.7499% (0.87 1.80 5.77) = 8.765% kept HB THR 96 - QD2 LEU 74 7.74 +/- 2.69 13.417% * 1.0571% (0.47 0.12 0.32) = 0.613% kept HA ILE 48 - QD2 LEU 74 10.89 +/- 2.56 6.240% * 1.1882% (0.16 0.39 0.02) = 0.321% kept HB3 SER 77 - QD2 LEU 74 8.43 +/- 1.96 8.104% * 0.2724% (0.74 0.02 0.02) = 0.095% HA1 GLY 114 - QD2 LEU 74 10.37 +/- 2.39 3.396% * 0.3134% (0.85 0.02 0.02) = 0.046% HB3 CYS 121 - QD2 LEU 74 14.10 +/- 5.50 3.569% * 0.2406% (0.65 0.02 1.33) = 0.037% HA ALA 93 - QD2 LEU 74 9.44 +/- 2.47 3.576% * 0.1486% (0.40 0.02 0.02) = 0.023% HA VAL 122 - QD2 LEU 74 14.64 +/- 5.13 1.682% * 0.2768% (0.75 0.02 1.81) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3440 (2.28, 0.45, 25.58 ppm): 4 chemical-shift based assignments, quality = 0.376, support = 0.477, residual support = 0.0446: HA1 GLY 58 - QD2 LEU 74 12.74 +/- 3.52 22.109% * 80.8407% (0.42 0.56 0.02) = 75.861% kept HB VAL 80 - QD2 LEU 74 10.71 +/- 3.13 30.822% * 14.1790% (0.16 0.27 0.15) = 18.549% kept HB2 PRO 86 - QD2 LEU 74 9.98 +/- 2.42 31.022% * 3.4575% (0.51 0.02 0.02) = 4.553% kept HG3 GLU- 64 - QD2 LEU 74 13.30 +/- 3.24 16.047% * 1.5228% (0.22 0.02 0.02) = 1.037% kept Distance limit 5.50 A violated in 11 structures by 2.03 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 3441 (7.97, 3.44, 66.51 ppm): 2 chemical-shift based assignments, quality = 0.582, support = 0.02, residual support = 0.02: HN LEU 43 - HA VAL 62 12.23 +/- 2.37 69.159% * 42.0134% (0.51 0.02 0.02) = 61.901% kept HN LYS+ 72 - HA VAL 62 17.09 +/- 2.92 30.841% * 57.9866% (0.70 0.02 0.02) = 38.099% kept Distance limit 5.50 A violated in 20 structures by 6.29 A, eliminated. Peak unassigned. Peak 3442 (7.88, 3.44, 66.51 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 0.02, residual support = 1.32: HN LYS+ 44 - HA VAL 62 10.68 +/- 2.79 67.190% * 37.6559% (0.91 0.02 1.86) = 70.511% kept HN LEU 90 - HA VAL 62 19.69 +/- 3.40 18.452% * 39.8071% (0.97 0.02 0.02) = 20.471% kept HN THR 38 - HA VAL 62 19.13 +/- 2.67 14.358% * 22.5370% (0.55 0.02 0.02) = 9.018% kept Distance limit 5.50 A violated in 18 structures by 4.93 A, eliminated. Peak unassigned. Peak 3443 (7.06, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.555, support = 1.75, residual support = 4.68: T QD TYR 83 - HA VAL 80 3.48 +/- 0.88 91.345% * 99.9594% (0.55 10.00 1.75 4.68) = 99.996% kept QE PHE 21 - HA VAL 80 15.33 +/- 4.62 8.655% * 0.0406% (0.20 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3444 (7.66, 3.45, 67.59 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 0.75, residual support = 4.68: HN TYR 83 - HA VAL 80 3.84 +/- 0.78 100.000% *100.0000% (0.64 0.75 4.68) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3445 (8.58, 3.45, 67.59 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 3.58, residual support = 18.4: O HN VAL 80 - HA VAL 80 2.80 +/- 0.08 96.267% * 99.7614% (0.61 10.0 3.58 18.37) = 99.997% kept HN VAL 73 - HA VAL 80 12.01 +/- 3.02 2.608% * 0.1052% (0.64 1.0 0.02 0.02) = 0.003% HN LYS+ 20 - HA VAL 80 14.97 +/- 2.59 0.867% * 0.0360% (0.22 1.0 0.02 0.02) = 0.000% HN THR 39 - HA VAL 80 22.75 +/- 4.43 0.258% * 0.0974% (0.59 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3446 (6.88, 3.08, 67.44 ppm): 3 chemical-shift based assignments, quality = 0.453, support = 0.678, residual support = 0.02: QD PHE 21 - HA VAL 47 8.57 +/- 2.54 52.907% * 95.8641% (0.45 0.69 0.02) = 98.454% kept HD21 ASN 119 - HA VAL 47 19.72 +/- 6.33 14.743% * 3.0770% (0.50 0.02 0.02) = 0.881% kept HZ PHE 21 - HA VAL 47 10.81 +/- 4.04 32.350% * 1.0590% (0.17 0.02 0.02) = 0.665% kept Distance limit 5.50 A violated in 12 structures by 2.75 A, kept. Peak 3447 (8.36, 3.08, 67.44 ppm): 5 chemical-shift based assignments, quality = 0.136, support = 0.137, residual support = 0.12: HN GLU- 50 - HA VAL 47 5.31 +/- 1.58 85.842% * 29.1776% (0.10 0.15 0.13) = 90.522% kept HN ALA 103 - HA VAL 47 16.11 +/- 3.27 5.602% * 19.2981% (0.50 0.02 0.02) = 3.907% kept HN GLY 71 - HA VAL 47 16.90 +/- 3.36 5.210% * 19.0002% (0.49 0.02 0.02) = 3.577% kept HN LYS+ 108 - HA VAL 47 23.96 +/- 4.37 1.806% * 19.0002% (0.49 0.02 0.02) = 1.240% kept HN GLU- 109 - HA VAL 47 24.31 +/- 4.80 1.540% * 13.5238% (0.35 0.02 0.02) = 0.753% kept Distance limit 5.50 A violated in 3 structures by 0.58 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3448 (4.56, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3449 (7.60, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3450 (7.61, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3451 (9.26, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3452 (4.77, 1.41, 25.08 ppm): 6 chemical-shift based assignments, quality = 0.422, support = 0.0532, residual support = 0.02: HA ASN 89 - HG3 LYS+ 108 13.45 +/- 2.34 29.142% * 28.6555% (0.22 0.09 0.02) = 44.425% kept HA PRO 116 - HG3 LYS+ 108 16.44 +/- 4.43 18.648% * 18.9785% (0.68 0.02 0.02) = 18.828% kept HA LYS+ 113 - HG3 LYS+ 108 14.17 +/- 2.38 23.063% * 13.7812% (0.50 0.02 0.02) = 16.908% kept HA ASP- 115 - HG3 LYS+ 108 18.35 +/- 3.59 10.054% * 21.4935% (0.77 0.02 0.02) = 11.496% kept HA MET 118 - HG3 LYS+ 108 18.07 +/- 4.58 13.543% * 7.7504% (0.28 0.02 0.02) = 5.584% kept HA VAL 40 - HG3 LYS+ 108 25.27 +/- 3.99 5.551% * 9.3410% (0.34 0.02 0.02) = 2.758% kept Distance limit 5.50 A violated in 19 structures by 5.41 A, eliminated. Peak unassigned. Peak 3453 (8.23, 1.27, 24.84 ppm): 10 chemical-shift based assignments, quality = 0.704, support = 0.959, residual support = 0.651: HN GLY 58 - HG2 LYS+ 32 15.52 +/- 4.91 11.223% * 44.1929% (0.72 1.31 0.78) = 37.142% kept HN LEU 67 - HG2 LYS+ 32 9.65 +/- 3.60 21.376% * 20.7393% (0.70 0.64 0.42) = 33.201% kept HN SER 49 - HG2 LYS+ 32 12.22 +/- 3.22 11.570% * 31.4071% (0.71 0.95 0.81) = 27.213% kept HN GLU- 45 - HG2 LYS+ 32 10.95 +/- 2.54 13.856% * 1.1093% (0.20 0.12 0.02) = 1.151% kept HN MET 118 - HG2 LYS+ 32 18.39 +/- 5.10 7.265% * 0.6613% (0.71 0.02 0.02) = 0.360% kept HN VAL 94 - HG2 LYS+ 32 13.48 +/- 3.21 9.583% * 0.3549% (0.38 0.02 0.02) = 0.255% kept HN VAL 105 - HG2 LYS+ 32 15.02 +/- 3.73 9.310% * 0.3284% (0.35 0.02 0.02) = 0.229% kept HN LYS+ 81 - HG2 LYS+ 32 20.97 +/- 4.22 4.391% * 0.6511% (0.70 0.02 0.02) = 0.214% kept HN ASP- 115 - HG2 LYS+ 32 17.07 +/- 2.95 6.428% * 0.2532% (0.27 0.02 0.02) = 0.122% kept HN THR 106 - HG2 LYS+ 32 17.99 +/- 3.98 4.997% * 0.3025% (0.33 0.02 0.02) = 0.113% kept Distance limit 5.50 A violated in 8 structures by 1.36 A, kept. Peak 3454 (7.34, 1.27, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.657, support = 3.99, residual support = 35.5: QE PHE 34 - HG2 LYS+ 32 4.36 +/- 1.10 37.233% * 32.0783% (0.72 3.57 35.82) = 42.536% kept HZ PHE 34 - HG2 LYS+ 32 5.59 +/- 1.39 22.395% * 40.9464% (0.72 4.56 35.82) = 32.657% kept QD PHE 34 - HG2 LYS+ 32 4.99 +/- 1.14 28.127% * 23.8704% (0.47 4.07 35.82) = 23.911% kept HN VAL 47 - HG2 LYS+ 32 11.61 +/- 3.69 8.683% * 2.8300% (0.41 0.55 0.02) = 0.875% kept HZ2 TRP 51 - HG2 LYS+ 32 15.08 +/- 3.25 2.892% * 0.1796% (0.72 0.02 0.02) = 0.018% HN ARG+ 84 - HG2 LYS+ 32 18.63 +/- 3.46 0.670% * 0.0953% (0.38 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3455 (4.48, 1.27, 24.84 ppm): 14 chemical-shift based assignments, quality = 0.439, support = 4.34, residual support = 42.3: O HA LYS+ 32 - HG2 LYS+ 32 3.12 +/- 0.62 62.460% * 93.6449% (0.44 10.0 4.36 42.49) = 99.562% kept HB THR 46 - HG2 LYS+ 32 11.57 +/- 4.10 12.497% * 0.9864% (0.18 1.0 0.51 0.13) = 0.210% kept HA ASN 89 - HG2 LYS+ 32 13.32 +/- 3.58 2.299% * 3.4623% (0.46 1.0 0.72 0.02) = 0.135% kept HA LYS+ 55 - HG2 LYS+ 32 16.53 +/- 4.39 3.523% * 1.1050% (0.18 1.0 0.57 0.02) = 0.066% HA CYS 123 - HG2 LYS+ 32 21.24 +/- 7.43 3.731% * 0.1121% (0.53 1.0 0.02 0.02) = 0.007% HA ALA 103 - HG2 LYS+ 32 13.42 +/- 3.86 2.741% * 0.0999% (0.47 1.0 0.02 0.02) = 0.005% HA ASN 76 - HG2 LYS+ 32 17.49 +/- 3.47 1.671% * 0.1385% (0.65 1.0 0.02 0.02) = 0.004% HA VAL 73 - HG2 LYS+ 32 12.16 +/- 1.99 2.152% * 0.0811% (0.38 1.0 0.02 0.02) = 0.003% HA ILE 101 - HG2 LYS+ 32 13.92 +/- 2.90 2.272% * 0.0635% (0.30 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HG2 LYS+ 32 13.31 +/- 4.02 2.646% * 0.0385% (0.18 1.0 0.02 0.02) = 0.002% HA ILE 100 - HG2 LYS+ 32 13.21 +/- 2.69 1.394% * 0.0692% (0.33 1.0 0.02 0.02) = 0.002% HA PRO 86 - HG2 LYS+ 32 17.00 +/- 3.24 0.700% * 0.0812% (0.38 1.0 0.02 0.02) = 0.001% HA SER 77 - HG2 LYS+ 32 19.35 +/- 3.68 0.507% * 0.0936% (0.44 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG2 LYS+ 32 13.78 +/- 2.56 1.407% * 0.0238% (0.11 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3456 (3.49, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.512, support = 1.57, residual support = 3.66: HA1 GLY 30 - HG3 LYS+ 32 6.90 +/- 1.35 26.151% * 34.5671% (0.71 1.13 3.16) = 48.846% kept HD3 PRO 31 - HG3 LYS+ 32 7.22 +/- 0.95 19.326% * 20.8261% (0.16 3.05 9.36) = 21.747% kept HB3 SER 69 - HG3 LYS+ 32 9.58 +/- 4.05 23.186% * 10.4559% (0.64 0.38 0.02) = 13.100% kept HA ILE 48 - HG3 LYS+ 32 12.48 +/- 2.89 9.535% * 24.4542% (0.26 2.20 0.65) = 12.599% kept HA ASN 89 - HG3 LYS+ 32 13.74 +/- 3.92 6.978% * 9.5753% (0.32 0.71 0.02) = 3.610% kept HA1 GLY 71 - HG3 LYS+ 32 10.93 +/- 4.00 14.823% * 0.1214% (0.14 0.02 0.02) = 0.097% Distance limit 5.50 A violated in 1 structures by 0.27 A, kept. Peak 3457 (3.49, 1.27, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.532, support = 1.49, residual support = 3.85: HA1 GLY 30 - HG2 LYS+ 32 6.74 +/- 1.70 25.781% * 37.5196% (0.72 1.11 3.16) = 51.106% kept HD3 PRO 31 - HG2 LYS+ 32 6.89 +/- 1.04 18.565% * 23.7140% (0.16 3.15 9.36) = 23.261% kept HB3 SER 69 - HG2 LYS+ 32 8.82 +/- 3.83 24.516% * 10.8437% (0.65 0.36 0.02) = 14.046% kept HA ILE 48 - HG2 LYS+ 32 12.23 +/- 2.50 9.113% * 17.1075% (0.26 1.39 0.65) = 8.237% kept HA ASN 89 - HG2 LYS+ 32 13.32 +/- 3.58 5.732% * 10.6811% (0.32 0.72 0.02) = 3.235% kept HA1 GLY 71 - HG2 LYS+ 32 10.22 +/- 4.23 16.293% * 0.1340% (0.14 0.02 0.02) = 0.115% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3458 (3.18, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3459 (8.98, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3460 (8.61, 1.03, 24.99 ppm): 4 chemical-shift based assignments, quality = 0.0655, support = 4.77, residual support = 27.9: HN LYS+ 20 - HG2 LYS+ 20 4.23 +/- 0.52 76.815% * 99.5535% (0.07 4.78 27.92) = 99.933% kept HN SER 85 - HG2 LYS+ 20 11.96 +/- 3.50 17.930% * 0.2574% (0.04 0.02 0.02) = 0.060% HN THR 39 - HG2 LYS+ 20 14.05 +/- 2.67 3.248% * 0.1005% (0.02 0.02 0.02) = 0.004% HN VAL 80 - HG2 LYS+ 20 15.53 +/- 2.19 2.007% * 0.0886% (0.01 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3461 (7.83, 1.28, 25.06 ppm): 6 chemical-shift based assignments, quality = 0.489, support = 0.0409, residual support = 0.02: HN LYS+ 63 - HG2 LYS+ 32 14.87 +/- 3.73 13.279% * 47.3703% (0.89 0.02 0.02) = 43.127% kept HN ALA 93 - QB ALA 103 7.96 +/- 1.49 40.555% * 8.4804% (0.03 0.11 0.02) = 23.579% kept HN LYS+ 55 - HG2 LYS+ 32 17.13 +/- 4.63 11.790% * 23.0576% (0.43 0.02 0.02) = 18.637% kept HN ALA 93 - HG2 LYS+ 32 14.73 +/- 3.30 9.286% * 9.3745% (0.18 0.02 0.02) = 5.968% kept HN LYS+ 55 - QB ALA 103 13.75 +/- 4.78 17.556% * 3.8362% (0.07 0.02 0.02) = 4.617% kept HN LYS+ 63 - QB ALA 103 15.44 +/- 2.36 7.534% * 7.8811% (0.15 0.02 0.02) = 4.071% kept Distance limit 5.50 A violated in 11 structures by 1.69 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3462 (4.78, 1.28, 25.06 ppm): 10 chemical-shift based assignments, quality = 0.0691, support = 4.81, residual support = 38.1: HA ASN 89 - QB ALA 103 3.53 +/- 0.41 52.906% * 28.5651% (0.04 6.07 50.84) = 74.799% kept HA PRO 116 - QB ALA 103 8.36 +/- 2.65 11.151% * 24.5067% (0.15 1.35 0.19) = 13.525% kept HA ASP- 115 - QB ALA 103 8.92 +/- 2.52 8.004% * 17.3053% (0.14 0.97 0.18) = 6.856% kept HA ASN 89 - HG2 LYS+ 32 13.32 +/- 3.58 2.293% * 20.2275% (0.23 0.72 0.02) = 2.296% kept HA LYS+ 113 - QB ALA 103 7.63 +/- 2.54 15.175% * 2.6506% (0.13 0.16 0.02) = 1.991% kept HA LYS+ 113 - HG2 LYS+ 32 17.72 +/- 3.81 2.600% * 1.9645% (0.79 0.02 0.02) = 0.253% kept HA ASP- 115 - HG2 LYS+ 32 17.33 +/- 3.60 1.029% * 2.1471% (0.87 0.02 0.02) = 0.109% kept HA PRO 116 - HG2 LYS+ 32 17.75 +/- 3.93 0.908% * 2.1856% (0.88 0.02 0.02) = 0.098% HA VAL 40 - HG2 LYS+ 32 10.56 +/- 2.18 3.452% * 0.3836% (0.16 0.02 0.02) = 0.066% HA VAL 40 - QB ALA 103 12.63 +/- 2.83 2.482% * 0.0638% (0.03 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3463 (4.51, 1.40, 25.25 ppm): 16 chemical-shift based assignments, quality = 0.0563, support = 1.62, residual support = 20.4: O HA LYS+ 55 - HG3 LYS+ 55 3.19 +/- 0.46 82.664% * 92.1929% (0.06 10.0 1.62 20.46) = 99.871% kept HA ASN 89 - HG3 LYS+ 108 13.45 +/- 2.34 1.625% * 2.6704% (0.28 1.0 0.09 0.02) = 0.057% HA ASN 89 - HG3 LYS+ 55 18.09 +/- 4.69 1.362% * 1.0179% (0.04 1.0 0.27 0.02) = 0.018% HA LYS+ 55 - HG3 LYS+ 108 24.70 +/- 7.40 0.903% * 0.8400% (0.42 1.0 0.02 0.02) = 0.010% HA CYS 123 - HG3 LYS+ 108 19.40 +/- 6.26 1.787% * 0.3635% (0.18 1.0 0.02 0.02) = 0.009% HA LYS+ 78 - HG3 LYS+ 108 20.43 +/- 4.92 0.878% * 0.6652% (0.33 1.0 0.02 0.02) = 0.008% HA SER 77 - HG3 LYS+ 108 19.52 +/- 4.97 1.182% * 0.4714% (0.23 1.0 0.02 0.02) = 0.007% HA ASN 76 - HG3 LYS+ 108 17.83 +/- 4.65 2.164% * 0.2156% (0.11 1.0 0.02 0.02) = 0.006% HB THR 46 - HG3 LYS+ 55 12.83 +/- 3.05 3.693% * 0.1137% (0.06 1.0 0.02 0.02) = 0.006% HA VAL 73 - HG3 LYS+ 108 17.31 +/- 3.70 0.917% * 0.3323% (0.16 1.0 0.02 0.02) = 0.004% HB THR 46 - HG3 LYS+ 108 25.40 +/- 5.33 0.307% * 0.8400% (0.42 1.0 0.02 0.02) = 0.003% HA CYS 123 - HG3 LYS+ 55 23.53 +/- 7.57 1.001% * 0.0492% (0.02 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HG3 LYS+ 55 26.33 +/- 5.08 0.372% * 0.0900% (0.04 1.0 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 55 25.18 +/- 4.99 0.365% * 0.0638% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 55 20.32 +/- 3.47 0.450% * 0.0450% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 55 23.59 +/- 4.33 0.328% * 0.0292% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3464 (4.10, 1.40, 25.25 ppm): 16 chemical-shift based assignments, quality = 0.213, support = 0.286, residual support = 0.415: HB THR 106 - HG3 LYS+ 108 8.49 +/- 1.48 16.853% * 10.9529% (0.23 1.00 0.13 0.22) = 33.437% kept HA LYS+ 63 - HG3 LYS+ 55 9.93 +/- 5.01 18.078% * 4.9053% (0.02 1.00 0.75 0.46) = 16.063% kept HA ARG+ 53 - HG3 LYS+ 55 8.25 +/- 1.74 17.622% * 4.9460% (0.02 1.00 0.56 1.64) = 15.788% kept HA ASN 89 - HG3 LYS+ 108 13.45 +/- 2.34 4.429% * 16.4005% (0.48 1.00 0.09 0.02) = 13.157% kept T HA LYS+ 44 - HG3 LYS+ 108 24.39 +/- 4.81 1.164% * 23.4553% (0.32 10.00 0.02 0.02) = 4.945% kept HA VAL 105 - HG3 LYS+ 108 10.21 +/- 1.74 7.861% * 3.2887% (0.45 1.00 0.02 0.02) = 4.683% kept HA ALA 70 - HG3 LYS+ 108 21.20 +/- 6.13 7.049% * 3.3551% (0.46 1.00 0.02 0.02) = 4.284% kept HA ASN 89 - HG3 LYS+ 55 18.09 +/- 4.69 2.798% * 6.2515% (0.06 1.00 0.27 0.02) = 3.168% kept HA LYS+ 63 - HG3 LYS+ 108 27.88 +/- 7.50 0.617% * 20.8282% (0.13 1.00 0.43 0.02) = 2.330% kept HA THR 46 - HG3 LYS+ 55 11.86 +/- 2.84 9.262% * 0.3416% (0.05 1.00 0.02 0.02) = 0.573% kept HA THR 46 - HG3 LYS+ 108 25.88 +/- 5.55 1.160% * 2.5245% (0.35 1.00 0.02 0.02) = 0.530% kept HA LYS+ 44 - HG3 LYS+ 55 12.88 +/- 2.85 7.104% * 0.3174% (0.04 1.00 0.02 0.02) = 0.408% kept HA ARG+ 53 - HG3 LYS+ 108 24.06 +/- 7.33 1.196% * 1.3048% (0.18 1.00 0.02 0.02) = 0.283% kept HA VAL 105 - HG3 LYS+ 55 21.69 +/- 5.35 2.036% * 0.4450% (0.06 1.00 0.02 0.02) = 0.164% kept HA ALA 70 - HG3 LYS+ 55 19.92 +/- 4.52 1.753% * 0.4540% (0.06 1.00 0.02 0.02) = 0.144% kept HB THR 106 - HG3 LYS+ 55 23.51 +/- 5.19 1.017% * 0.2290% (0.03 1.00 0.02 0.02) = 0.042% Distance limit 5.50 A violated in 5 structures by 0.66 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 3465 (2.23, 1.46, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.116, support = 3.18, residual support = 10.7: HG3 GLU- 75 - HG LEU 74 7.34 +/- 0.89 12.007% * 37.6652% (0.11 4.29 16.58) = 47.090% kept HG3 GLU- 18 - HG LEU 74 8.33 +/- 2.98 13.593% * 21.9836% (0.08 3.25 9.11) = 31.113% kept HA1 GLY 58 - HG LEU 90 18.61 +/- 7.99 8.422% * 7.4659% (0.12 0.80 0.30) = 6.547% kept HG3 GLU- 18 - HG LEU 90 10.67 +/- 3.04 6.287% * 9.3711% (0.23 0.50 0.02) = 6.135% kept HG3 MET 118 - HG LEU 90 15.57 +/- 5.08 3.888% * 11.9461% (0.27 0.55 0.02) = 4.836% kept HB VAL 80 - HG LEU 74 12.37 +/- 3.57 4.635% * 5.2921% (0.05 1.45 0.15) = 2.554% kept HG3 MET 118 - HG LEU 74 15.25 +/- 3.67 2.531% * 1.2517% (0.10 0.16 0.02) = 0.330% kept HG3 GLU- 107 - HG LEU 74 15.32 +/- 3.55 2.042% * 1.4599% (0.08 0.23 0.02) = 0.310% kept HG3 GLU- 109 - HG LEU 90 13.87 +/- 5.51 8.513% * 0.2758% (0.17 0.02 0.02) = 0.244% kept HG3 GLU- 107 - HG LEU 90 13.28 +/- 3.90 6.409% * 0.3537% (0.22 0.02 0.02) = 0.236% kept HG3 GLU- 75 - HG LEU 90 15.14 +/- 2.96 2.098% * 0.4828% (0.30 0.02 0.02) = 0.105% kept HG2 GLU- 56 - HG LEU 90 20.97 +/- 7.92 2.043% * 0.3901% (0.24 0.02 0.02) = 0.083% HB3 PRO 52 - HG LEU 90 21.59 +/- 7.00 1.663% * 0.4701% (0.29 0.02 0.02) = 0.081% HB VAL 80 - HG LEU 90 16.12 +/- 4.19 3.328% * 0.2003% (0.13 0.02 0.02) = 0.069% HB2 GLU- 50 - HG LEU 74 14.51 +/- 3.27 4.210% * 0.1216% (0.08 0.02 0.02) = 0.053% HG3 MET 126 - HG LEU 74 21.56 +/- 8.51 5.874% * 0.0862% (0.05 0.02 0.02) = 0.053% HB2 GLU- 50 - HG LEU 90 18.80 +/- 5.48 1.048% * 0.3346% (0.21 0.02 0.02) = 0.037% HG3 GLU- 54 - HG LEU 90 19.99 +/- 8.06 3.265% * 0.0964% (0.06 0.02 0.02) = 0.033% HA1 GLY 58 - HG LEU 74 15.89 +/- 4.33 3.304% * 0.0676% (0.04 0.02 0.02) = 0.023% HB3 PRO 52 - HG LEU 74 19.86 +/- 3.91 1.178% * 0.1709% (0.11 0.02 0.02) = 0.021% HG3 MET 126 - HG LEU 90 21.69 +/- 6.02 0.648% * 0.2371% (0.15 0.02 0.02) = 0.016% HG2 GLU- 56 - HG LEU 74 19.23 +/- 4.45 1.051% * 0.1418% (0.09 0.02 0.02) = 0.016% HG3 GLU- 109 - HG LEU 74 16.87 +/- 3.06 0.993% * 0.1002% (0.06 0.02 0.02) = 0.010% HG3 GLU- 54 - HG LEU 74 19.38 +/- 4.58 0.968% * 0.0350% (0.02 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.37 A, kept. Peak 3466 (2.23, 1.68, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.424, support = 0.536, residual support = 0.177: HB VAL 80 - HG3 ARG+ 84 7.06 +/- 2.68 25.898% * 17.5450% (0.18 0.87 0.38) = 37.396% kept HG3 GLU- 75 - HG3 ARG+ 84 10.81 +/- 2.41 9.973% * 33.9625% (0.59 0.51 0.02) = 27.878% kept HG3 MET 118 - HG3 ARG+ 84 14.10 +/- 3.85 8.034% * 18.2047% (0.62 0.26 0.02) = 12.037% kept HG3 GLU- 18 - HG3 ARG+ 84 12.34 +/- 3.59 10.243% * 13.9288% (0.57 0.21 0.02) = 11.742% kept HG3 GLU- 107 - HG3 ARG+ 84 13.46 +/- 5.34 11.388% * 8.5939% (0.55 0.14 0.02) = 8.055% kept HB2 LYS+ 113 - HG3 ARG+ 84 12.75 +/- 4.27 11.398% * 1.1895% (0.13 0.08 2.19) = 1.116% kept HG3 GLU- 109 - HG3 ARG+ 84 14.11 +/- 5.58 6.682% * 1.0521% (0.46 0.02 0.02) = 0.579% kept HG3 MET 126 - HG3 ARG+ 84 21.09 +/- 8.26 7.178% * 0.9373% (0.41 0.02 0.02) = 0.554% kept HB2 GLU- 50 - HG3 ARG+ 84 20.57 +/- 5.21 2.459% * 1.2102% (0.53 0.02 0.02) = 0.245% kept HB3 PRO 52 - HG3 ARG+ 84 24.08 +/- 5.10 1.069% * 1.4489% (0.64 0.02 0.02) = 0.127% kept HG3 GLU- 54 - HG3 ARG+ 84 22.73 +/- 6.10 2.810% * 0.4472% (0.20 0.02 0.02) = 0.103% kept HG2 GLU- 56 - HG3 ARG+ 84 23.75 +/- 6.18 1.247% * 0.9373% (0.41 0.02 0.02) = 0.096% HA1 GLY 58 - HG3 ARG+ 84 21.33 +/- 5.22 1.621% * 0.5425% (0.24 0.02 0.02) = 0.072% Distance limit 5.50 A violated in 2 structures by 0.43 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 3467 (0.28, 1.63, 27.60 ppm): 2 chemical-shift based assignments, quality = 0.613, support = 0.02, residual support = 0.02: T QD2 LEU 23 - HG12 ILE 101 9.93 +/- 1.61 58.456% * 63.0873% (0.70 10.00 0.02 0.02) = 70.630% kept T QD2 LEU 23 - HG3 ARG+ 84 12.36 +/- 3.61 41.544% * 36.9127% (0.41 10.00 0.02 0.02) = 29.370% kept Distance limit 5.50 A violated in 17 structures by 3.30 A, eliminated. Peak unassigned. Peak 3469 (0.28, 1.46, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.281, support = 0.682, residual support = 0.508: QD2 LEU 23 - HG LEU 90 12.82 +/- 3.98 36.303% * 94.7295% (0.30 0.74 0.56) = 91.106% kept QD2 LEU 23 - HG LEU 74 9.33 +/- 2.33 63.697% * 5.2705% (0.11 0.11 0.02) = 8.894% kept Distance limit 5.50 A violated in 14 structures by 3.28 A, kept. Peak 3470 (3.99, 0.68, 28.31 ppm): 7 chemical-shift based assignments, quality = 0.758, support = 2.35, residual support = 4.82: HA ASN 89 - HG12 ILE 19 9.78 +/- 3.08 17.341% * 57.1584% (0.77 3.43 8.83) = 49.182% kept HA LYS+ 44 - HG12 ILE 19 8.75 +/- 3.30 23.649% * 23.8285% (0.78 1.42 0.93) = 27.961% kept HB THR 95 - HG12 ILE 19 9.12 +/- 4.53 25.207% * 18.0032% (0.70 1.19 0.97) = 22.517% kept HA1 GLY 92 - HG12 ILE 19 12.36 +/- 3.18 10.286% * 0.3016% (0.70 0.02 0.02) = 0.154% kept HB THR 39 - HG12 ILE 19 11.01 +/- 2.22 6.090% * 0.3182% (0.74 0.02 0.02) = 0.096% HB THR 38 - HG12 ILE 19 9.39 +/- 2.33 14.876% * 0.0666% (0.15 0.02 0.02) = 0.049% HB3 SER 77 - HG12 ILE 19 15.17 +/- 2.86 2.550% * 0.3236% (0.75 0.02 0.02) = 0.041% Distance limit 5.50 A violated in 0 structures by 0.20 A, kept. Peak 3471 (4.87, 0.68, 28.31 ppm): 4 chemical-shift based assignments, quality = 0.771, support = 4.26, residual support = 28.6: O HA ILE 19 - HG12 ILE 19 3.10 +/- 0.71 72.113% * 91.9511% (0.78 10.0 4.29 28.91) = 98.833% kept HA ASN 89 - HG12 ILE 19 9.78 +/- 3.08 12.385% * 2.8413% (0.14 1.0 3.43 8.83) = 0.525% kept HA THR 95 - HG12 ILE 19 9.09 +/- 3.82 8.930% * 3.7634% (0.68 1.0 0.94 0.97) = 0.501% kept HA SER 69 - HG12 ILE 19 8.21 +/- 1.72 6.572% * 1.4443% (0.68 1.0 0.36 0.11) = 0.141% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3472 (0.92, 0.73, 28.28 ppm): 14 chemical-shift based assignments, quality = 0.115, support = 2.24, residual support = 12.8: HG LEU 74 - HG12 ILE 100 7.06 +/- 2.56 16.134% * 58.7900% (0.09 3.37 15.22) = 55.233% kept QG2 VAL 99 - HG12 ILE 100 5.22 +/- 1.41 25.076% * 25.4756% (0.14 0.95 11.68) = 37.202% kept HG13 ILE 68 - HG12 ILE 100 9.00 +/- 3.84 11.863% * 7.2251% (0.12 0.31 0.29) = 4.991% kept QG2 VAL 73 - HG12 ILE 100 9.42 +/- 2.78 5.517% * 5.9996% (0.15 0.22 0.02) = 1.927% kept QD1 LEU 67 - HG12 ILE 100 10.22 +/- 3.90 8.649% * 0.4203% (0.11 0.02 0.02) = 0.212% kept QD1 LEU 17 - HG12 ILE 100 10.13 +/- 3.30 9.480% * 0.2595% (0.07 0.02 0.02) = 0.143% kept QG2 VAL 105 - HG12 ILE 100 11.63 +/- 3.02 3.877% * 0.3510% (0.09 0.02 0.02) = 0.079% QG1 VAL 47 - HG12 ILE 100 10.84 +/- 2.41 2.570% * 0.3744% (0.10 0.02 0.02) = 0.056% QG2 VAL 87 - HG12 ILE 100 12.86 +/- 3.32 2.129% * 0.4423% (0.12 0.02 0.02) = 0.055% HG12 ILE 29 - HG12 ILE 100 9.36 +/- 3.02 6.259% * 0.1014% (0.03 0.02 0.02) = 0.037% QG1 VAL 105 - HG12 ILE 100 12.77 +/- 2.84 1.505% * 0.2379% (0.06 0.02 0.02) = 0.021% QG1 VAL 80 - HG12 ILE 100 11.41 +/- 3.06 2.356% * 0.1443% (0.04 0.02 0.02) = 0.020% QG1 VAL 122 - HG12 ILE 100 16.05 +/- 4.96 2.609% * 0.0893% (0.02 0.02 0.02) = 0.014% QG2 VAL 62 - HG12 ILE 100 12.94 +/- 3.97 1.975% * 0.0893% (0.02 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3473 (1.39, 0.73, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.108, support = 1.92, residual support = 7.58: HG LEU 74 - HG12 ILE 100 7.06 +/- 2.56 20.234% * 39.7544% (0.07 3.37 15.22) = 39.363% kept HD3 LYS+ 20 - HG12 ILE 100 5.38 +/- 2.83 30.267% * 23.2995% (0.15 0.96 2.63) = 34.509% kept HB2 LYS+ 20 - HG12 ILE 100 6.25 +/- 2.34 16.064% * 20.0912% (0.13 0.94 2.63) = 15.794% kept HB3 LYS+ 20 - HG12 ILE 100 6.57 +/- 2.49 13.390% * 15.4071% (0.08 1.14 2.63) = 10.095% kept HG2 LYS+ 78 - HG12 ILE 100 15.06 +/- 3.84 7.570% * 0.2912% (0.09 0.02 0.02) = 0.108% kept QB ALA 42 - HG12 ILE 100 12.62 +/- 3.31 3.405% * 0.2504% (0.08 0.02 0.02) = 0.042% QG2 THR 39 - HG12 ILE 100 13.93 +/- 3.59 1.845% * 0.3931% (0.12 0.02 0.02) = 0.035% QG2 THR 38 - HG12 ILE 100 12.43 +/- 3.24 2.368% * 0.2115% (0.06 0.02 0.02) = 0.025% QB ALA 91 - HG12 ILE 100 12.36 +/- 2.94 3.681% * 0.0901% (0.03 0.02 0.02) = 0.016% QB ALA 37 - HG12 ILE 100 16.31 +/- 3.61 1.176% * 0.2115% (0.06 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 3 structures by 0.27 A, kept. Peak 3475 (4.17, 1.38, 28.44 ppm): 7 chemical-shift based assignments, quality = 0.472, support = 3.6, residual support = 7.56: HA ASN 89 - HG13 ILE 19 10.06 +/- 2.97 20.150% * 87.7844% (0.53 4.08 8.83) = 84.235% kept HA LYS+ 44 - HG13 ILE 19 8.15 +/- 3.12 31.473% * 8.8591% (0.19 1.13 0.93) = 13.278% kept HB2 SER 88 - HG13 ILE 19 12.07 +/- 3.96 14.459% * 2.0796% (0.10 0.53 0.14) = 1.432% kept HA VAL 73 - HG13 ILE 19 8.64 +/- 2.29 25.284% * 0.8272% (0.08 0.25 0.02) = 0.996% kept HA MET 126 - HG13 ILE 19 23.16 +/- 7.57 2.580% * 0.2520% (0.31 0.02 0.02) = 0.031% HA GLU- 64 - HG13 ILE 19 16.25 +/- 1.66 2.852% * 0.1374% (0.17 0.02 0.02) = 0.019% HA ASP- 82 - HG13 ILE 19 17.02 +/- 2.86 3.204% * 0.0602% (0.07 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 2 structures by 0.52 A, kept. Peak 3476 (4.48, 1.39, 28.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3477 (3.29, 1.68, 27.61 ppm): 4 chemical-shift based assignments, quality = 0.145, support = 2.92, residual support = 3.3: HA ASN 89 - HG3 ARG+ 84 9.39 +/- 1.65 64.043% * 93.5932% (0.14 2.96 3.34) = 98.784% kept HA LEU 23 - HG3 ARG+ 84 16.40 +/- 4.39 23.896% * 1.9543% (0.44 0.02 0.02) = 0.770% kept HD3 ARG+ 53 - HG3 ARG+ 84 22.37 +/- 5.27 8.042% * 2.2782% (0.51 0.02 0.02) = 0.302% kept HE3 LYS+ 63 - HG3 ARG+ 84 26.59 +/- 4.72 4.019% * 2.1743% (0.49 0.02 0.02) = 0.144% kept Distance limit 5.50 A violated in 19 structures by 3.71 A, eliminated. Peak unassigned. Peak 3478 (3.14, 1.77, 27.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3479 (3.13, 1.56, 27.31 ppm): 8 chemical-shift based assignments, quality = 0.19, support = 0.152, residual support = 0.02: HB3 HIS+ 98 - HG LEU 17 11.63 +/- 3.58 17.607% * 35.1116% (0.22 0.16 0.02) = 37.955% kept HE3 LYS+ 72 - HG LEU 17 10.61 +/- 3.50 18.666% * 26.6424% (0.24 0.11 0.02) = 30.532% kept HA1 GLY 58 - HG LEU 17 14.03 +/- 7.15 18.665% * 18.2666% (0.06 0.27 0.02) = 20.932% kept HE3 LYS+ 117 - HG LEU 17 14.93 +/- 4.17 11.434% * 5.0050% (0.24 0.02 0.02) = 3.514% kept HE3 LYS+ 81 - HG LEU 17 17.58 +/- 5.48 11.380% * 4.4986% (0.22 0.02 0.02) = 3.143% kept HD3 PRO 35 - HG LEU 17 13.02 +/- 3.12 12.568% * 2.3251% (0.11 0.02 0.02) = 1.794% kept HD2 ARG+ 53 - HG LEU 17 16.10 +/- 6.06 7.394% * 3.1456% (0.15 0.02 0.02) = 1.428% kept HE3 LYS+ 108 - HG LEU 17 19.28 +/- 4.02 2.286% * 5.0050% (0.24 0.02 0.02) = 0.702% kept Distance limit 5.50 A violated in 7 structures by 1.06 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3480 (4.55, 1.56, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.243, support = 4.08, residual support = 58.6: O HA LEU 17 - HG LEU 17 3.44 +/- 0.57 52.017% * 84.0135% (0.25 10.0 4.00 61.24) = 94.213% kept HA ASN 89 - HG LEU 17 6.74 +/- 2.68 16.635% * 13.6356% (0.14 1.0 6.01 17.51) = 4.890% kept HA VAL 73 - HG LEU 17 8.35 +/- 3.87 18.725% * 2.2030% (0.05 1.0 2.51 1.58) = 0.889% kept HA LYS+ 72 - HG LEU 17 8.78 +/- 3.33 11.261% * 0.0234% (0.07 1.0 0.02 0.02) = 0.006% HA THR 79 - HG LEU 17 16.24 +/- 4.30 0.714% * 0.0835% (0.25 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HG LEU 17 16.66 +/- 4.20 0.647% * 0.0410% (0.12 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3481 (4.85, 2.04, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.0692, support = 4.25, residual support = 6.7: HA ASN 89 - HG3 PRO 86 5.53 +/- 1.26 38.036% * 81.2415% (0.07 4.40 6.76) = 92.076% kept HA ASN 89 - HG2 PRO 86 6.39 +/- 1.39 24.449% * 9.6410% (0.01 2.89 6.76) = 7.024% kept HA THR 95 - HG3 PRO 86 14.60 +/- 2.72 3.671% * 5.2677% (0.22 0.09 0.02) = 0.576% kept HA ILE 19 - HG3 PRO 86 11.09 +/- 2.93 10.549% * 0.4691% (0.09 0.02 0.02) = 0.147% kept HA THR 95 - HG2 PRO 86 14.91 +/- 3.22 6.087% * 0.2061% (0.04 0.02 0.02) = 0.037% HA ILE 19 - HG3 ARG+ 53 17.40 +/- 3.55 2.257% * 0.5487% (0.11 0.02 0.02) = 0.037% HA ASN 89 - HG3 ARG+ 53 18.63 +/- 5.35 2.064% * 0.4319% (0.08 0.02 0.02) = 0.027% HA THR 95 - HG3 ARG+ 53 24.45 +/- 3.32 0.562% * 1.3347% (0.26 0.02 0.02) = 0.022% HA MET 97 - HG3 PRO 86 15.74 +/- 2.88 2.155% * 0.3295% (0.06 0.02 0.02) = 0.021% HA ILE 19 - HG2 PRO 86 11.52 +/- 2.81 7.307% * 0.0847% (0.02 0.02 0.02) = 0.018% HA MET 97 - HG3 ARG+ 53 22.26 +/- 3.89 0.903% * 0.3854% (0.08 0.02 0.02) = 0.010% HA MET 97 - HG2 PRO 86 15.96 +/- 3.02 1.959% * 0.0595% (0.01 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 1 structures by 0.25 A, kept. Peak 3482 (3.50, 0.81, 27.87 ppm): 8 chemical-shift based assignments, quality = 0.885, support = 0.744, residual support = 1.61: HB3 SER 69 - QD2 LEU 67 4.00 +/- 1.58 44.821% * 53.5255% (0.96 0.83 0.67) = 79.741% kept HA1 GLY 30 - QD2 LEU 67 7.36 +/- 2.34 21.601% * 17.0265% (0.72 0.35 0.02) = 12.225% kept HA ILE 48 - QD2 LEU 67 7.53 +/- 1.61 14.662% * 13.6016% (0.40 0.50 16.13) = 6.629% kept HA ASN 89 - QD2 LEU 67 11.44 +/- 2.54 2.653% * 14.2508% (0.45 0.47 0.02) = 1.257% kept HA ASN 89 - HG12 ILE 100 11.97 +/- 2.69 2.660% * 1.4534% (0.02 0.94 0.28) = 0.128% kept HA1 GLY 30 - HG12 ILE 100 9.89 +/- 2.75 6.812% * 0.0492% (0.04 0.02 0.02) = 0.011% HB3 SER 69 - HG12 ILE 100 13.19 +/- 3.87 2.357% * 0.0654% (0.05 0.02 0.02) = 0.005% HA ILE 48 - HG12 ILE 100 12.78 +/- 3.51 4.435% * 0.0275% (0.02 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3483 (5.57, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.483, support = 4.84, residual support = 46.6: HA LEU 67 - QD2 LEU 67 3.25 +/- 0.51 89.600% * 99.9791% (0.48 4.84 46.58) = 99.998% kept HA LEU 67 - HG12 ILE 100 10.68 +/- 4.05 10.400% * 0.0209% (0.02 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3484 (7.05, 0.81, 27.87 ppm): 4 chemical-shift based assignments, quality = 0.659, support = 0.769, residual support = 1.33: QE PHE 21 - QD2 LEU 67 6.51 +/- 3.00 42.801% * 74.3447% (0.64 0.82 1.45) = 91.547% kept QD TYR 83 - QD2 LEU 67 13.27 +/- 3.26 10.409% * 23.6305% (0.99 0.17 0.02) = 7.076% kept QE PHE 21 - HG12 ILE 100 9.13 +/- 2.96 23.939% * 1.4584% (0.03 0.32 0.02) = 1.004% kept QD TYR 83 - HG12 ILE 100 10.34 +/- 4.66 22.851% * 0.5664% (0.05 0.08 0.02) = 0.372% kept Distance limit 5.50 A violated in 2 structures by 0.59 A, kept. Peak 3485 (7.93, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.371, support = 0.0962, residual support = 0.02: HN LYS+ 72 - QD2 LEU 67 7.96 +/- 1.73 65.206% * 98.9616% (0.37 0.10 0.02) = 99.443% kept HN LYS+ 72 - HG12 ILE 100 11.50 +/- 3.68 34.794% * 1.0384% (0.02 0.02 0.02) = 0.557% kept Distance limit 5.50 A violated in 13 structures by 2.09 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3486 (8.27, 0.81, 27.87 ppm): 14 chemical-shift based assignments, quality = 0.197, support = 5.17, residual support = 46.4: HN LEU 67 - QD2 LEU 67 3.13 +/- 1.00 48.182% * 94.1269% (0.20 5.19 46.58) = 99.584% kept HN ASP- 28 - QD2 LEU 67 9.33 +/- 2.92 7.990% * 0.6881% (0.37 0.02 0.02) = 0.121% kept HN THR 106 - QD2 LEU 67 15.24 +/- 3.36 3.547% * 1.3313% (0.72 0.02 0.02) = 0.104% kept HN ASN 89 - QD2 LEU 67 12.24 +/- 2.82 2.899% * 1.4011% (0.76 0.02 0.02) = 0.089% HN ASP- 115 - QD2 LEU 67 13.89 +/- 2.80 1.465% * 1.4680% (0.80 0.02 0.02) = 0.047% HN LYS+ 81 - QD2 LEU 67 17.38 +/- 3.76 2.645% * 0.3628% (0.20 0.02 0.02) = 0.021% HN MET 118 - QD2 LEU 67 15.88 +/- 3.35 1.723% * 0.3211% (0.17 0.02 0.02) = 0.012% HN ASP- 28 - HG12 ILE 100 8.49 +/- 3.01 11.839% * 0.0349% (0.02 0.02 0.40) = 0.009% HN LEU 67 - HG12 ILE 100 11.64 +/- 4.73 11.787% * 0.0184% (0.01 0.02 0.02) = 0.005% HN ASN 89 - HG12 ILE 100 13.16 +/- 3.14 2.763% * 0.0710% (0.04 0.02 0.28) = 0.004% HN ASP- 115 - HG12 ILE 100 13.90 +/- 3.73 1.200% * 0.0744% (0.04 0.02 0.02) = 0.002% HN THR 106 - HG12 ILE 100 15.68 +/- 2.96 0.619% * 0.0675% (0.04 0.02 0.02) = 0.001% HN MET 118 - HG12 ILE 100 15.42 +/- 4.48 2.450% * 0.0163% (0.01 0.02 0.02) = 0.001% HN LYS+ 81 - HG12 ILE 100 14.50 +/- 3.05 0.893% * 0.0184% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3487 (4.18, 0.93, 28.37 ppm): 21 chemical-shift based assignments, quality = 0.121, support = 2.21, residual support = 4.17: T HA LYS+ 44 - QD1 LEU 67 5.72 +/- 2.56 22.580% * 12.7924% (0.07 10.00 1.93 3.03) = 27.182% kept T HA LYS+ 44 - HG13 ILE 68 7.94 +/- 2.38 8.194% * 29.1708% (0.15 10.00 2.92 6.78) = 22.491% kept T HA VAL 73 - HG13 ILE 68 7.02 +/- 2.60 12.067% * 16.8407% (0.09 10.00 2.15 3.89) = 19.124% kept T HA VAL 73 - HG12 ILE 68 7.30 +/- 2.76 12.446% * 15.9993% (0.08 10.00 2.22 3.89) = 18.739% kept HA ASN 89 - HG13 ILE 68 10.06 +/- 2.78 3.854% * 9.7622% (0.46 1.00 2.18 2.23) = 3.540% kept HA ASN 89 - HG12 ILE 68 10.08 +/- 3.27 6.311% * 5.1849% (0.43 1.00 1.22 2.23) = 3.079% kept HA LYS+ 44 - HG12 ILE 68 8.17 +/- 2.26 8.316% * 3.7054% (0.14 1.00 2.67 6.78) = 2.900% kept T HA GLU- 64 - QD1 LEU 67 7.74 +/- 1.66 7.073% * 2.3951% (0.15 10.00 0.16 0.02) = 1.594% kept T HA VAL 73 - QD1 LEU 67 10.92 +/- 2.91 5.374% * 1.9072% (0.04 10.00 0.50 0.02) = 0.965% kept HA ASN 89 - QD1 LEU 67 12.31 +/- 3.07 3.450% * 0.9539% (0.21 1.00 0.47 0.02) = 0.310% kept T HA GLU- 64 - HG13 ILE 68 15.46 +/- 0.93 0.621% * 0.6413% (0.33 10.00 0.02 0.02) = 0.037% T HA GLU- 109 - HG13 ILE 68 19.02 +/- 3.06 0.430% * 0.1848% (0.09 10.00 0.02 0.02) = 0.007% HA ASP- 82 - QD1 LEU 67 17.31 +/- 4.74 4.542% * 0.0174% (0.09 1.00 0.02 0.02) = 0.007% T HA GLU- 109 - QD1 LEU 67 18.72 +/- 4.17 0.642% * 0.0840% (0.04 10.00 0.02 0.02) = 0.005% HA MET 126 - HG12 ILE 68 23.02 +/- 7.38 0.606% * 0.0819% (0.42 1.00 0.02 0.02) = 0.005% HA GLU- 64 - HG12 ILE 68 15.05 +/- 0.99 0.678% * 0.0609% (0.31 1.00 0.02 0.02) = 0.004% HA MET 126 - HG13 ILE 68 23.23 +/- 7.43 0.463% * 0.0862% (0.44 1.00 0.02 0.02) = 0.004% HA ASP- 82 - HG12 ILE 68 16.28 +/- 3.37 0.762% * 0.0365% (0.19 1.00 0.02 0.02) = 0.003% HA ASP- 82 - HG13 ILE 68 16.21 +/- 2.98 0.671% * 0.0384% (0.20 1.00 0.02 0.02) = 0.002% HA MET 126 - QD1 LEU 67 21.49 +/- 5.12 0.366% * 0.0392% (0.20 1.00 0.02 0.02) = 0.001% HA GLU- 109 - HG12 ILE 68 18.86 +/- 3.63 0.553% * 0.0176% (0.09 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3488 (8.87, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.379, support = 4.93, residual support = 38.8: HN ILE 68 - HG12 ILE 68 3.92 +/- 0.80 32.779% * 42.2872% (0.41 5.26 39.87) = 43.758% kept HN ILE 68 - HG13 ILE 68 4.01 +/- 0.61 30.223% * 41.5320% (0.43 4.91 39.87) = 39.626% kept HN ILE 68 - QD1 LEU 67 3.89 +/- 0.77 33.246% * 15.8175% (0.19 4.11 33.72) = 16.601% kept HN ASP- 36 - HG13 ILE 68 12.88 +/- 1.60 1.443% * 0.1511% (0.38 0.02 0.02) = 0.007% HN ASP- 36 - HG12 ILE 68 13.33 +/- 1.78 1.260% * 0.1435% (0.36 0.02 0.02) = 0.006% HN ASP- 36 - QD1 LEU 67 13.55 +/- 2.36 1.049% * 0.0687% (0.17 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3489 (8.87, 1.38, 28.37 ppm): 2 chemical-shift based assignments, quality = 0.459, support = 2.97, residual support = 9.01: HN ILE 68 - HG13 ILE 19 5.53 +/- 2.34 75.627% * 99.4032% (0.46 2.97 9.03) = 99.807% kept HN ASP- 36 - HG13 ILE 19 11.68 +/- 1.88 24.373% * 0.5968% (0.41 0.02 0.02) = 0.193% kept Distance limit 5.50 A violated in 2 structures by 0.40 A, kept. Peak 3490 (9.25, 1.40, 27.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3491 (7.89, 1.63, 26.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3492 (9.09, 1.78, 27.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3494 (7.33, 1.77, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3495 (7.33, 1.66, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.893, support = 4.2, residual support = 35.3: HN ARG+ 84 - HG3 ARG+ 84 2.40 +/- 0.84 81.056% * 96.8359% (0.89 4.20 35.35) = 99.952% kept HN ARG+ 84 - HG12 ILE 101 10.15 +/- 2.16 5.533% * 0.1253% (0.24 0.02 0.02) = 0.009% QE PHE 34 - HG3 ARG+ 84 15.04 +/- 2.69 1.331% * 0.4463% (0.86 0.02 0.02) = 0.008% HZ PHE 34 - HG3 ARG+ 84 16.89 +/- 3.32 1.075% * 0.4463% (0.86 0.02 0.02) = 0.006% QD PHE 34 - HG3 ARG+ 84 15.86 +/- 2.41 0.894% * 0.4965% (0.96 0.02 0.02) = 0.006% HZ2 TRP 51 - HG3 ARG+ 84 16.95 +/- 5.20 0.978% * 0.4463% (0.86 0.02 0.02) = 0.006% QE PHE 34 - HG12 ILE 101 10.77 +/- 1.74 1.830% * 0.1212% (0.23 0.02 0.02) = 0.003% HN VAL 47 - HG3 ARG+ 84 20.53 +/- 3.24 0.425% * 0.4749% (0.92 0.02 0.02) = 0.003% QD PHE 34 - HG12 ILE 101 11.70 +/- 1.85 1.279% * 0.1349% (0.26 0.02 0.02) = 0.002% HZ PHE 34 - HG12 ILE 101 12.30 +/- 1.98 1.338% * 0.1212% (0.23 0.02 0.02) = 0.002% HZ2 TRP 51 - HG12 ILE 101 14.03 +/- 2.89 1.336% * 0.1212% (0.23 0.02 0.02) = 0.002% HN VAL 47 - HG12 ILE 101 15.06 +/- 3.83 1.253% * 0.1290% (0.25 0.02 0.02) = 0.002% HN ILE 48 - HG3 ARG+ 84 20.22 +/- 3.19 0.642% * 0.0794% (0.15 0.02 0.02) = 0.001% HN ILE 48 - HG12 ILE 101 14.72 +/- 3.59 1.031% * 0.0216% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3496 (9.31, 1.57, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.834, support = 1.78, residual support = 4.0: HN ILE 29 - HG LEU 17 9.97 +/- 4.06 62.450% * 99.4521% (0.84 1.79 4.02) = 99.670% kept HN LEU 23 - HG LEU 17 12.26 +/- 3.34 37.550% * 0.5479% (0.41 0.02 0.02) = 0.330% kept Distance limit 5.50 A violated in 13 structures by 3.95 A, kept. Peak 3499 (8.50, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 6.13, residual support = 46.9: HN GLU- 18 - HG LEU 17 4.10 +/- 0.78 100.000% *100.0000% (0.10 6.13 46.90) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3500 (8.98, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.16, support = 4.83, residual support = 61.2: HN LEU 17 - HG LEU 17 3.90 +/- 0.73 92.676% * 98.2903% (0.16 4.84 61.24) = 99.863% kept HN MET 97 - HG LEU 17 11.09 +/- 2.81 7.324% * 1.7097% (0.11 0.12 0.02) = 0.137% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3501 (9.08, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3502 (9.08, 2.01, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.162, support = 0.569, residual support = 0.42: HN LYS+ 66 - HB3 GLU- 45 9.51 +/- 2.79 35.275% * 59.9990% (0.21 0.51 0.45) = 66.930% kept HN LYS+ 66 - HB2 GLU- 45 10.05 +/- 2.84 29.502% * 27.6565% (0.06 0.81 0.45) = 25.803% kept HN GLU- 54 - HB2 GLU- 45 13.58 +/- 3.22 19.169% * 10.1545% (0.06 0.32 0.02) = 6.156% kept HN GLU- 54 - HB3 GLU- 45 13.77 +/- 2.92 16.054% * 2.1900% (0.20 0.02 0.02) = 1.112% kept Distance limit 5.50 A violated in 13 structures by 2.53 A, kept. Not enough quality. Peak unassigned. Peak 3503 (4.25, 2.01, 28.93 ppm): 38 chemical-shift based assignments, quality = 0.0817, support = 2.39, residual support = 5.5: HA SER 49 - HB3 GLU- 45 7.22 +/- 2.07 5.160% * 38.7159% (0.14 2.96 6.37) = 32.660% kept HA ALA 42 - HB3 GLU- 45 5.89 +/- 2.35 11.524% * 12.0800% (0.06 2.15 5.27) = 22.757% kept HA SER 49 - HB2 GLU- 45 6.87 +/- 2.46 9.213% * 11.6164% (0.04 3.05 6.37) = 17.496% kept HB3 SER 49 - HB3 GLU- 45 7.29 +/- 1.99 6.369% * 8.0925% (0.05 1.80 6.37) = 8.426% kept HA ALA 42 - HB2 GLU- 45 6.01 +/- 2.44 12.178% * 3.4262% (0.02 2.09 5.27) = 6.821% kept HB3 SER 49 - HB2 GLU- 45 6.87 +/- 2.10 7.298% * 2.7352% (0.01 2.09 6.37) = 3.263% kept HA PRO 59 - HB3 GLU- 45 11.93 +/- 3.17 3.253% * 4.8251% (0.22 0.24 0.02) = 2.566% kept HD3 PRO 59 - HB3 GLU- 45 11.47 +/- 2.73 3.232% * 3.2588% (0.04 0.92 0.02) = 1.722% kept HA VAL 65 - HB3 GLU- 45 10.36 +/- 2.94 3.522% * 2.3619% (0.05 0.52 0.02) = 1.360% kept HA GLU- 54 - HB3 GLU- 45 15.01 +/- 3.17 0.845% * 6.6065% (0.16 0.45 0.02) = 0.912% kept HA PRO 59 - HB2 GLU- 45 12.20 +/- 3.01 3.262% * 1.6103% (0.06 0.27 0.02) = 0.859% kept HD3 PRO 59 - HB2 GLU- 45 11.64 +/- 2.87 2.433% * 0.8773% (0.01 0.85 0.02) = 0.349% kept HA VAL 65 - HB2 GLU- 45 10.89 +/- 2.92 2.853% * 0.4931% (0.01 0.38 0.02) = 0.230% kept HA VAL 73 - HB3 GLU- 45 15.83 +/- 3.67 2.234% * 0.1936% (0.10 0.02 0.02) = 0.071% HA GLU- 75 - HB3 GLU- 45 17.38 +/- 4.26 2.008% * 0.2128% (0.11 0.02 0.02) = 0.070% HA GLU- 18 - HB3 GLU- 45 13.75 +/- 3.39 1.631% * 0.2453% (0.13 0.02 0.02) = 0.065% HA2 GLY 114 - HB3 GLU- 45 17.57 +/- 5.14 1.008% * 0.3509% (0.19 0.02 0.02) = 0.058% HA GLU- 56 - HB3 GLU- 45 14.37 +/- 3.33 0.984% * 0.3091% (0.17 0.02 0.02) = 0.050% HA ASN 89 - HB3 GLU- 45 16.88 +/- 4.07 0.697% * 0.3689% (0.20 0.02 0.02) = 0.042% HA GLU- 18 - HB2 GLU- 45 14.05 +/- 3.42 2.248% * 0.0714% (0.04 0.02 0.02) = 0.026% HA PRO 52 - HB3 GLU- 45 12.11 +/- 3.55 2.225% * 0.0708% (0.04 0.02 0.02) = 0.026% HA2 GLY 114 - HB2 GLU- 45 17.74 +/- 5.35 1.347% * 0.1022% (0.06 0.02 0.02) = 0.022% HA GLU- 75 - HB2 GLU- 45 17.81 +/- 4.60 2.211% * 0.0620% (0.03 0.02 0.02) = 0.022% HA VAL 73 - HB2 GLU- 45 16.25 +/- 3.80 2.001% * 0.0564% (0.03 0.02 0.02) = 0.018% HA LYS+ 108 - HB3 GLU- 45 23.85 +/- 6.28 0.269% * 0.4036% (0.22 0.02 0.02) = 0.018% HA ASN 89 - HB2 GLU- 45 17.25 +/- 4.13 0.943% * 0.1074% (0.06 0.02 0.02) = 0.017% HA GLU- 56 - HB2 GLU- 45 14.34 +/- 3.58 1.035% * 0.0900% (0.05 0.02 0.02) = 0.015% HA GLU- 54 - HB2 GLU- 45 14.87 +/- 3.41 0.876% * 0.0855% (0.05 0.02 0.02) = 0.012% HA PRO 52 - HB2 GLU- 45 11.83 +/- 3.78 3.222% * 0.0206% (0.01 0.02 0.02) = 0.011% HA ARG+ 84 - HB3 GLU- 45 20.54 +/- 5.27 0.511% * 0.1009% (0.05 0.02 0.02) = 0.008% HA SER 85 - HB3 GLU- 45 18.86 +/- 4.95 0.584% * 0.0708% (0.04 0.02 0.02) = 0.007% HA LYS+ 108 - HB2 GLU- 45 24.13 +/- 6.18 0.262% * 0.1175% (0.06 0.02 0.02) = 0.005% HA LYS+ 110 - HB3 GLU- 45 22.69 +/- 4.39 0.282% * 0.1009% (0.05 0.02 0.02) = 0.005% HA ARG+ 84 - HB2 GLU- 45 20.80 +/- 5.42 0.695% * 0.0294% (0.02 0.02 0.02) = 0.003% HA ALA 91 - HB3 GLU- 45 19.65 +/- 4.13 0.308% * 0.0624% (0.03 0.02 0.02) = 0.003% HA SER 85 - HB2 GLU- 45 19.12 +/- 5.06 0.629% * 0.0206% (0.01 0.02 0.02) = 0.002% HA LYS+ 110 - HB2 GLU- 45 22.90 +/- 4.53 0.307% * 0.0294% (0.02 0.02 0.02) = 0.001% HA ALA 91 - HB2 GLU- 45 20.07 +/- 4.08 0.342% * 0.0182% (0.01 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3504 (4.25, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3505 (8.35, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3506 (7.13, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3507 (8.46, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3508 (1.57, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3509 (2.88, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3510 (4.21, 1.90, 30.28 ppm): 26 chemical-shift based assignments, quality = 0.0564, support = 0.51, residual support = 1.8: HA VAL 73 - HB2 GLU- 75 7.15 +/- 1.22 15.086% * 9.3117% (0.02 1.00 1.16 1.55) = 26.326% kept T HA GLU- 18 - HB2 GLU- 75 11.03 +/- 3.76 10.086% * 13.6700% (0.02 10.00 0.17 0.02) = 25.840% kept HA ASN 89 - HB2 GLU- 75 11.14 +/- 2.16 5.397% * 18.8012% (0.06 1.00 0.69 0.12) = 19.018% kept T HA LYS+ 44 - HB2 GLU- 75 15.52 +/- 3.47 2.630% * 14.3472% (0.01 10.00 0.22 0.02) = 7.071% kept HA GLU- 64 - HD3 LYS+ 63 6.93 +/- 0.86 16.839% * 2.1411% (0.24 1.00 0.02 20.11) = 6.757% kept HA LYS+ 44 - HD3 LYS+ 63 14.40 +/- 2.90 1.975% * 8.8168% (0.08 1.00 0.26 0.02) = 3.263% kept HB3 SER 49 - HD3 LYS+ 63 11.99 +/- 3.02 6.943% * 2.0254% (0.23 1.00 0.02 0.02) = 2.636% kept T HA GLU- 64 - HB2 GLU- 75 20.67 +/- 5.69 2.590% * 4.1898% (0.05 10.00 0.02 0.02) = 2.034% kept T HA GLU- 109 - HB2 GLU- 75 17.77 +/- 3.42 1.288% * 5.7189% (0.06 10.00 0.02 0.02) = 1.380% kept HA ASP- 82 - HB2 GLU- 75 10.79 +/- 2.67 9.115% * 0.5458% (0.06 1.00 0.02 0.02) = 0.932% kept HA GLU- 54 - HD3 LYS+ 63 14.00 +/- 6.09 8.262% * 0.5835% (0.07 1.00 0.02 0.02) = 0.903% kept HA SER 49 - HD3 LYS+ 63 11.95 +/- 2.89 4.755% * 0.7352% (0.08 1.00 0.02 0.02) = 0.655% kept T HA MET 126 - HB2 GLU- 75 23.19 +/- 8.79 1.164% * 2.5869% (0.03 10.00 0.02 0.02) = 0.565% kept HA GLU- 109 - HD3 LYS+ 63 27.03 +/- 7.12 0.941% * 2.9225% (0.33 1.00 0.02 0.02) = 0.515% kept HA ALA 42 - HD3 LYS+ 63 16.07 +/- 2.41 1.482% * 1.7884% (0.20 1.00 0.02 0.02) = 0.497% kept HA ASN 89 - HD3 LYS+ 63 22.22 +/- 3.85 0.709% * 2.7821% (0.32 1.00 0.02 0.02) = 0.370% kept HA LYS+ 110 - HD3 LYS+ 63 26.07 +/- 6.58 0.745% * 1.9075% (0.22 1.00 0.02 0.02) = 0.266% kept HA ASP- 82 - HD3 LYS+ 63 27.24 +/- 5.76 0.461% * 2.7892% (0.32 1.00 0.02 0.02) = 0.241% kept HA ALA 42 - HB2 GLU- 75 17.43 +/- 4.72 2.990% * 0.3500% (0.04 1.00 0.02 0.02) = 0.196% kept HA GLU- 18 - HD3 LYS+ 63 20.26 +/- 3.44 0.829% * 0.8198% (0.09 1.00 0.02 0.02) = 0.127% kept HA LYS+ 110 - HB2 GLU- 75 17.75 +/- 3.62 1.495% * 0.3733% (0.04 1.00 0.02 0.02) = 0.105% kept HA MET 126 - HD3 LYS+ 63 30.55 +/- 9.03 0.402% * 1.3219% (0.15 1.00 0.02 0.02) = 0.099% HA VAL 73 - HD3 LYS+ 63 22.26 +/- 3.71 0.572% * 0.8172% (0.09 1.00 0.02 0.02) = 0.088% HB3 SER 49 - HB2 GLU- 75 19.99 +/- 3.43 0.781% * 0.3963% (0.04 1.00 0.02 0.02) = 0.058% HA GLU- 54 - HB2 GLU- 75 22.39 +/- 5.24 1.625% * 0.1142% (0.01 1.00 0.02 0.02) = 0.035% HA SER 49 - HB2 GLU- 75 19.14 +/- 3.16 0.836% * 0.1439% (0.02 1.00 0.02 0.02) = 0.023% Distance limit 5.12 A violated in 1 structures by 0.41 A, kept. Not enough quality. Peak unassigned. Peak 3511 (2.25, 1.90, 30.28 ppm): 14 chemical-shift based assignments, quality = 0.0399, support = 3.45, residual support = 36.3: O HG3 GLU- 75 - HB2 GLU- 75 2.87 +/- 0.19 60.724% * 79.2297% (0.04 10.0 3.52 37.21) = 97.517% kept HA1 GLY 58 - HD3 LYS+ 63 11.43 +/- 4.07 6.725% * 15.0170% (0.14 1.0 1.01 0.20) = 2.047% kept HG2 GLU- 56 - HD3 LYS+ 63 12.02 +/- 5.01 4.332% * 3.6847% (0.29 1.0 0.12 0.02) = 0.324% kept HB3 PRO 52 - HD3 LYS+ 63 13.75 +/- 6.83 18.885% * 0.2439% (0.11 1.0 0.02 0.02) = 0.093% HB VAL 80 - HB2 GLU- 75 10.34 +/- 2.60 2.780% * 0.1387% (0.06 1.0 0.02 0.02) = 0.008% HB VAL 80 - HD3 LYS+ 63 27.88 +/- 5.78 0.305% * 0.7088% (0.33 1.0 0.02 0.02) = 0.004% HG3 GLU- 75 - HD3 LYS+ 63 23.41 +/- 5.49 0.246% * 0.4049% (0.19 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HB2 GLU- 75 11.54 +/- 3.82 3.111% * 0.0216% (0.01 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB2 GLU- 75 23.14 +/- 5.30 0.901% * 0.0477% (0.02 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HB2 GLU- 75 17.03 +/- 5.40 1.021% * 0.0349% (0.02 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HD3 LYS+ 63 24.64 +/- 5.17 0.174% * 0.1783% (0.08 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HB2 GLU- 75 22.82 +/- 4.82 0.222% * 0.1214% (0.06 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 GLU- 75 19.88 +/- 4.10 0.396% * 0.0580% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 21.53 +/- 3.10 0.178% * 0.1103% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3512 (1.91, 1.90, 30.28 ppm): 1 diagonal assignment: HD3 LYS+ 63 - HD3 LYS+ 63 (0.33) kept Peak 3513 (4.93, 1.90, 30.85 ppm): 8 chemical-shift based assignments, quality = 0.443, support = 2.85, residual support = 30.5: O HA GLN 102 - HB3 GLN 102 2.71 +/- 0.24 79.396% * 92.9322% (0.45 10.0 2.82 30.72) = 98.796% kept HA ASN 89 - HB3 GLN 102 7.04 +/- 2.29 13.736% * 6.4978% (0.12 1.0 5.34 15.69) = 1.195% kept HA HIS+ 98 - HB3 GLN 102 11.29 +/- 2.25 1.824% * 0.1213% (0.58 1.0 0.02 0.02) = 0.003% HA ALA 33 - HB3 GLN 102 14.70 +/- 3.75 2.374% * 0.0929% (0.45 1.0 0.02 0.02) = 0.003% HA ASN 89 - HB3 GLU- 56 19.41 +/- 6.23 1.285% * 0.0892% (0.10 1.0 0.08 0.02) = 0.002% HA GLN 102 - HB3 GLU- 56 19.15 +/- 5.19 0.861% * 0.0806% (0.39 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HB3 GLU- 56 21.42 +/- 3.96 0.241% * 0.1053% (0.51 1.0 0.02 0.02) = 0.000% HA ALA 33 - HB3 GLU- 56 20.84 +/- 4.39 0.284% * 0.0806% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3514 (8.50, 2.03, 31.51 ppm): 1 chemical-shift based assignment, quality = 0.039, support = 6.05, residual support = 50.1: O HN GLU- 18 - HB2 GLU- 18 3.40 +/- 0.54 100.000% *100.0000% (0.04 10.0 6.05 50.07) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3516 (8.18, 2.49, 31.14 ppm): 6 chemical-shift based assignments, quality = 0.46, support = 4.0, residual support = 23.2: HN SER 41 - HB VAL 40 3.94 +/- 0.45 84.392% * 98.1432% (0.46 4.01 23.21) = 99.946% kept HN ALA 33 - HB VAL 40 12.08 +/- 2.28 6.413% * 0.3551% (0.33 0.02 0.32) = 0.027% HN SER 77 - HB VAL 40 19.84 +/- 5.17 6.515% * 0.1683% (0.16 0.02 0.02) = 0.013% HN LYS+ 120 - HB VAL 40 23.47 +/- 4.77 0.759% * 0.6615% (0.62 0.02 0.02) = 0.006% HN ASN 119 - HB VAL 40 23.08 +/- 4.42 0.816% * 0.4636% (0.44 0.02 0.02) = 0.005% HN LYS+ 117 - HB VAL 40 21.22 +/- 3.89 1.106% * 0.2083% (0.20 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3517 (4.81, 2.03, 31.51 ppm): 6 chemical-shift based assignments, quality = 0.0341, support = 3.68, residual support = 11.2: HA ASN 89 - HB2 GLU- 18 7.58 +/- 3.13 34.902% * 53.7746% (0.02 5.01 16.25) = 67.007% kept HA MET 97 - HB2 GLU- 18 10.06 +/- 3.55 24.900% * 22.8404% (0.06 0.95 0.72) = 20.305% kept HA LYS+ 113 - HB2 GLU- 18 12.79 +/- 4.35 15.696% * 22.1519% (0.05 1.00 1.11) = 12.414% kept HA GLU- 107 - HB2 GLU- 18 15.34 +/- 2.75 3.955% * 0.8191% (0.09 0.02 0.02) = 0.116% kept HA PRO 116 - HB2 GLU- 18 12.81 +/- 4.11 12.447% * 0.2540% (0.03 0.02 0.02) = 0.113% kept HA ASP- 115 - HB2 GLU- 18 13.04 +/- 3.78 8.099% * 0.1600% (0.02 0.02 0.02) = 0.046% Distance limit 5.50 A violated in 5 structures by 0.87 A, kept. Peak 3518 (2.48, 2.48, 31.16 ppm): 1 diagonal assignment: HB VAL 40 - HB VAL 40 (0.60) kept Peak 3519 (0.71, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3520 (0.72, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3521 (1.35, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3522 (1.34, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3523 (1.64, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3524 (1.65, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3525 (4.93, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3526 (4.93, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3527 (5.19, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3528 (5.19, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3529 (8.96, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3530 (8.96, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3531 (8.97, 1.72, 31.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3532 (8.37, 1.92, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.617, support = 4.31, residual support = 17.1: HN ALA 103 - HB3 GLN 102 3.42 +/- 0.85 76.600% * 90.0946% (0.62 4.36 17.31) = 98.660% kept HN GLY 71 - HB3 GLN 102 13.71 +/- 3.60 11.655% * 7.7785% (0.64 0.36 0.02) = 1.296% kept HN GLU- 109 - HB3 GLU- 56 24.14 +/- 7.61 4.846% * 0.1790% (0.27 0.02 0.02) = 0.012% HN LYS+ 108 - HB3 GLN 102 13.20 +/- 2.15 2.179% * 0.2890% (0.43 0.02 0.02) = 0.009% HN ALA 103 - HB3 GLU- 56 19.06 +/- 5.52 1.006% * 0.5585% (0.83 0.02 0.02) = 0.008% HN LYS+ 108 - HB3 GLU- 56 24.23 +/- 6.85 1.055% * 0.3905% (0.58 0.02 0.02) = 0.006% HN GLY 71 - HB3 GLU- 56 21.07 +/- 5.17 0.610% * 0.5774% (0.86 0.02 0.02) = 0.005% HN GLU- 109 - HB3 GLN 102 13.40 +/- 1.92 2.049% * 0.1325% (0.20 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3533 (8.79, 1.72, 31.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3534 (8.50, 1.77, 31.52 ppm): 4 chemical-shift based assignments, quality = 0.0912, support = 6.68, residual support = 50.0: O HN GLU- 18 - HB3 GLU- 18 3.11 +/- 0.47 83.844% * 99.1850% (0.09 10.0 6.69 50.07) = 99.959% kept HN GLU- 18 - HB2 ARG+ 84 12.47 +/- 3.46 4.138% * 0.7277% (0.17 1.0 0.08 0.02) = 0.036% HN GLY 92 - HB3 GLU- 18 9.38 +/- 2.97 9.634% * 0.0307% (0.03 1.0 0.02 0.02) = 0.004% HN GLY 92 - HB2 ARG+ 84 12.09 +/- 2.08 2.384% * 0.0566% (0.05 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3535 (3.88, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3536 (2.90, 2.91, 31.92 ppm): 1 diagonal assignment: HB2 HIS+ 98 - HB2 HIS+ 98 (0.38) kept Peak 3537 (1.63, 2.91, 31.92 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 1.94, residual support = 5.68: HB3 MET 97 - HB2 HIS+ 98 5.55 +/- 0.83 24.241% * 36.5535% (0.21 2.90 9.84) = 55.051% kept HB2 LEU 67 - HB2 HIS+ 98 10.07 +/- 3.32 12.949% * 20.9888% (0.43 0.81 0.29) = 16.886% kept HB3 ARG+ 22 - HB2 HIS+ 98 10.33 +/- 3.76 13.433% * 17.0534% (0.24 1.15 1.03) = 14.233% kept HB ILE 100 - HB2 HIS+ 98 7.56 +/- 2.52 16.782% * 8.7041% (0.43 0.34 0.02) = 9.075% kept HG LEU 23 - HB2 HIS+ 98 12.99 +/- 2.98 3.106% * 12.4953% (0.44 0.46 0.02) = 2.411% kept HG12 ILE 101 - HB2 HIS+ 98 8.46 +/- 2.02 11.452% * 2.7317% (0.43 0.11 3.43) = 1.944% kept HB3 LEU 17 - HB2 HIS+ 98 11.38 +/- 3.54 6.939% * 0.6386% (0.08 0.13 0.02) = 0.275% kept HG2 LYS+ 110 - HB2 HIS+ 98 19.88 +/- 4.86 4.942% * 0.1737% (0.14 0.02 0.02) = 0.053% HG3 LYS+ 110 - HB2 HIS+ 98 19.94 +/- 4.67 3.077% * 0.1565% (0.13 0.02 0.02) = 0.030% HG3 LYS+ 78 - HB2 HIS+ 98 15.80 +/- 3.14 1.056% * 0.3641% (0.30 0.02 0.02) = 0.024% HG3 ARG+ 84 - HB2 HIS+ 98 15.03 +/- 3.81 2.023% * 0.1403% (0.11 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3538 (1.36, 2.91, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.335, support = 2.41, residual support = 2.34: HB3 LYS+ 20 - HB2 HIS+ 98 7.06 +/- 2.80 12.607% * 23.4235% (0.38 2.80 3.14) = 21.585% kept HG3 LYS+ 20 - HB2 HIS+ 98 7.14 +/- 2.95 15.968% * 17.4435% (0.28 2.87 3.14) = 20.360% kept HG13 ILE 19 - HB2 HIS+ 98 8.31 +/- 3.38 13.782% * 19.3744% (0.40 2.23 2.06) = 19.518% kept HG3 ARG+ 22 - HB2 HIS+ 98 10.97 +/- 4.22 12.106% * 15.5377% (0.41 1.73 1.03) = 13.750% kept HG LEU 74 - HB2 HIS+ 98 7.30 +/- 2.13 17.106% * 10.5764% (0.24 1.99 0.92) = 13.225% kept HB2 LYS+ 20 - HB2 HIS+ 98 6.87 +/- 2.36 11.931% * 13.0950% (0.24 2.48 3.14) = 11.420% kept QB ALA 91 - HB2 HIS+ 98 12.11 +/- 1.90 3.021% * 0.1988% (0.46 0.02 0.02) = 0.044% QG2 THR 39 - HB2 HIS+ 98 12.38 +/- 3.97 4.655% * 0.1217% (0.28 0.02 0.02) = 0.041% HB2 LEU 17 - HB2 HIS+ 98 11.19 +/- 3.54 6.985% * 0.0684% (0.16 0.02 0.02) = 0.035% HG2 LYS+ 78 - HB2 HIS+ 98 16.04 +/- 2.83 1.839% * 0.1606% (0.37 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 2 structures by 0.22 A, kept. Peak 3539 (0.74, 2.91, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.346, support = 1.5, residual support = 2.87: QD1 ILE 68 - HB2 HIS+ 98 5.68 +/- 2.00 26.044% * 50.2067% (0.38 1.66 4.21) = 64.499% kept HG3 LYS+ 66 - HB2 HIS+ 98 11.40 +/- 3.87 12.344% * 29.2778% (0.46 0.81 0.27) = 17.827% kept HG LEU 74 - HB2 HIS+ 98 7.30 +/- 2.13 17.177% * 13.1623% (0.08 1.99 0.92) = 11.152% kept HG12 ILE 100 - HB2 HIS+ 98 7.56 +/- 2.40 19.157% * 6.4730% (0.08 1.02 0.02) = 6.117% kept QG2 VAL 40 - HB2 HIS+ 98 11.50 +/- 4.22 10.838% * 0.4392% (0.28 0.02 0.02) = 0.235% kept HG3 LYS+ 44 - HB2 HIS+ 98 12.22 +/- 3.91 9.030% * 0.2977% (0.19 0.02 0.02) = 0.133% kept QG2 ILE 48 - HB2 HIS+ 98 10.52 +/- 2.19 5.411% * 0.1433% (0.09 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3540 (3.16, 3.15, 31.92 ppm): 1 diagonal assignment: HB3 HIS+ 98 - HB3 HIS+ 98 (0.29) kept Peak 3541 (1.64, 3.15, 31.92 ppm): 9 chemical-shift based assignments, quality = 0.492, support = 2.27, residual support = 6.78: HB3 MET 97 - HB3 HIS+ 98 5.74 +/- 0.74 26.819% * 50.6573% (0.53 2.79 9.84) = 67.120% kept HB3 ARG+ 22 - HB3 HIS+ 98 10.50 +/- 3.98 14.256% * 19.6178% (0.56 1.02 1.03) = 13.817% kept HB2 LEU 67 - HB3 HIS+ 98 10.60 +/- 3.35 13.344% * 16.1125% (0.29 1.64 0.29) = 10.622% kept HB ILE 100 - HB3 HIS+ 98 7.86 +/- 1.88 14.972% * 10.5301% (0.29 1.07 0.02) = 7.789% kept HG LEU 23 - HB3 HIS+ 98 13.34 +/- 3.23 3.600% * 2.4162% (0.34 0.21 0.02) = 0.430% kept HG12 ILE 101 - HB3 HIS+ 98 8.85 +/- 2.29 11.477% * 0.1970% (0.29 0.02 3.43) = 0.112% kept HG3 ARG+ 84 - HB3 HIS+ 98 15.42 +/- 4.09 3.881% * 0.2780% (0.41 0.02 0.02) = 0.053% HB3 MET 126 - HB3 HIS+ 98 23.37 +/-10.89 9.867% * 0.1009% (0.15 0.02 0.02) = 0.049% HG3 LYS+ 78 - HB3 HIS+ 98 16.13 +/- 3.53 1.783% * 0.0901% (0.13 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3542 (1.36, 3.15, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.424, support = 2.12, residual support = 2.29: HG3 LYS+ 20 - HB3 HIS+ 98 7.42 +/- 2.94 15.742% * 19.4321% (0.36 2.79 3.14) = 22.569% kept HB3 LYS+ 20 - HB3 HIS+ 98 7.48 +/- 2.84 12.608% * 22.7640% (0.50 2.37 3.14) = 21.176% kept HG3 ARG+ 22 - HB3 HIS+ 98 11.16 +/- 4.27 13.139% * 16.5043% (0.53 1.60 1.03) = 15.999% kept HG LEU 74 - HB3 HIS+ 98 7.80 +/- 2.06 16.763% * 12.6046% (0.32 2.07 0.92) = 15.589% kept HG13 ILE 19 - HB3 HIS+ 98 8.89 +/- 3.20 11.799% * 14.2711% (0.52 1.43 2.06) = 12.424% kept HB2 LYS+ 20 - HB3 HIS+ 98 7.26 +/- 2.52 12.443% * 12.4000% (0.31 2.05 3.14) = 11.384% kept HB2 LEU 17 - HB3 HIS+ 98 11.66 +/- 3.67 6.652% * 1.4723% (0.20 0.38 0.02) = 0.723% kept QG2 THR 39 - HB3 HIS+ 98 12.61 +/- 4.25 6.068% * 0.1395% (0.36 0.02 0.02) = 0.062% QB ALA 91 - HB3 HIS+ 98 12.45 +/- 1.86 3.004% * 0.2279% (0.59 0.02 0.02) = 0.051% HG2 LYS+ 78 - HB3 HIS+ 98 16.37 +/- 3.17 1.783% * 0.1841% (0.48 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 2 structures by 0.19 A, kept. Peak 3543 (0.74, 3.15, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.43, support = 1.15, residual support = 2.78: QD1 ILE 68 - HB3 HIS+ 98 6.15 +/- 1.93 25.555% * 46.6424% (0.50 1.12 4.21) = 61.231% kept HG3 LYS+ 66 - HB3 HIS+ 98 11.93 +/- 3.71 11.741% * 27.7927% (0.60 0.56 0.27) = 16.763% kept HG LEU 74 - HB3 HIS+ 98 7.80 +/- 2.06 17.034% * 18.8643% (0.11 2.07 0.92) = 16.508% kept HG12 ILE 100 - HB3 HIS+ 98 7.87 +/- 2.00 17.115% * 5.4873% (0.10 0.63 0.02) = 4.824% kept QG2 VAL 40 - HB3 HIS+ 98 11.84 +/- 4.42 13.439% * 0.6054% (0.36 0.02 0.02) = 0.418% kept HG3 LYS+ 44 - HB3 HIS+ 98 12.60 +/- 4.09 9.340% * 0.4104% (0.25 0.02 0.02) = 0.197% kept QG2 ILE 48 - HB3 HIS+ 98 10.74 +/- 2.27 5.776% * 0.1975% (0.12 0.02 0.02) = 0.059% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3544 (4.92, 3.15, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 3.52, residual support = 30.7: O HA HIS+ 98 - HB3 HIS+ 98 2.68 +/- 0.20 80.711% * 99.4029% (0.56 10.0 3.52 30.68) = 99.898% kept HA ALA 33 - HB3 HIS+ 98 11.89 +/- 4.23 16.047% * 0.4943% (0.50 1.0 0.11 0.02) = 0.099% HA GLN 102 - HB3 HIS+ 98 11.01 +/- 2.26 2.336% * 0.0878% (0.50 1.0 0.02 0.02) = 0.003% HA ASN 89 - HB3 HIS+ 98 13.18 +/- 2.29 0.906% * 0.0150% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3545 (8.31, 3.15, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.535, support = 3.34, residual support = 16.8: HN VAL 99 - HB3 HIS+ 98 3.56 +/- 0.82 80.619% * 98.3507% (0.53 3.34 16.82) = 99.923% kept HN ASP- 28 - HB3 HIS+ 98 11.07 +/- 3.41 8.958% * 0.2941% (0.27 0.02 0.02) = 0.033% HN ASN 76 - HB3 HIS+ 98 11.54 +/- 3.07 3.797% * 0.3714% (0.34 0.02 0.02) = 0.018% HN GLY 114 - HB3 HIS+ 98 16.22 +/- 3.71 3.399% * 0.2941% (0.27 0.02 0.02) = 0.013% HN ALA 91 - HB3 HIS+ 98 14.86 +/- 2.31 1.531% * 0.5884% (0.53 0.02 0.02) = 0.011% HN ASN 89 - HB3 HIS+ 98 14.57 +/- 2.62 1.696% * 0.1012% (0.09 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3546 (9.46, 3.15, 31.92 ppm): 1 chemical-shift based assignment, quality = 0.456, support = 3.49, residual support = 30.7: O HN HIS+ 98 - HB3 HIS+ 98 2.88 +/- 0.63 100.000% *100.0000% (0.46 10.0 3.49 30.68) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3547 (4.92, 2.91, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.436, support = 3.48, residual support = 30.7: O HA HIS+ 98 - HB2 HIS+ 98 2.82 +/- 0.24 88.138% * 99.4029% (0.44 10.0 3.48 30.68) = 99.952% kept HA ALA 33 - HB2 HIS+ 98 11.69 +/- 3.86 8.040% * 0.4943% (0.38 1.0 0.11 0.02) = 0.045% HA GLN 102 - HB2 HIS+ 98 10.77 +/- 1.88 2.436% * 0.0878% (0.38 1.0 0.02 0.02) = 0.002% HA ASN 89 - HB2 HIS+ 98 12.75 +/- 2.17 1.385% * 0.0150% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3548 (8.31, 2.91, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.413, support = 3.48, residual support = 16.8: HN VAL 99 - HB2 HIS+ 98 3.52 +/- 0.88 79.984% * 98.4156% (0.41 3.48 16.82) = 99.922% kept HN ASP- 28 - HB2 HIS+ 98 10.80 +/- 3.25 6.891% * 0.2826% (0.21 0.02 0.02) = 0.025% HN ASN 76 - HB2 HIS+ 98 11.27 +/- 2.79 4.687% * 0.3568% (0.26 0.02 0.02) = 0.021% HN GLY 114 - HB2 HIS+ 98 15.79 +/- 3.66 4.235% * 0.2826% (0.21 0.02 0.02) = 0.015% HN ALA 91 - HB2 HIS+ 98 14.43 +/- 2.25 2.034% * 0.5652% (0.41 0.02 0.02) = 0.015% HN ASN 89 - HB2 HIS+ 98 14.12 +/- 2.49 2.169% * 0.0972% (0.07 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3549 (9.47, 2.91, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.461, support = 3.36, residual support = 30.7: O HN HIS+ 98 - HB2 HIS+ 98 2.82 +/- 0.36 94.853% * 99.9777% (0.46 10.0 3.36 30.68) = 99.999% kept HN ALA 70 - HB2 HIS+ 98 11.65 +/- 3.47 5.147% * 0.0223% (0.10 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3550 (6.97, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3551 (4.57, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3552 (4.36, 3.04, 29.47 ppm): 12 chemical-shift based assignments, quality = 0.136, support = 3.85, residual support = 64.2: O HA TRP 51 - HB2 TRP 51 2.54 +/- 0.26 67.897% * 89.1954% (0.14 10.0 3.86 64.39) = 99.741% kept HA ASN 89 - HB2 TRP 51 15.89 +/- 4.65 0.627% * 7.4088% (0.62 1.0 0.37 0.02) = 0.076% HA2 GLY 26 - HB2 TRP 51 8.97 +/- 2.93 9.024% * 0.4418% (0.68 1.0 0.02 0.02) = 0.066% HA1 GLY 26 - HB2 TRP 51 9.67 +/- 3.16 6.485% * 0.5082% (0.78 1.0 0.02 0.02) = 0.054% HA ASN 57 - HB2 TRP 51 9.50 +/- 2.92 9.115% * 0.1737% (0.27 1.0 0.02 0.02) = 0.026% HB THR 61 - HB2 TRP 51 11.10 +/- 3.36 3.543% * 0.3089% (0.47 1.0 0.02 0.02) = 0.018% HA LYS+ 117 - HB2 TRP 51 15.10 +/- 5.62 0.789% * 0.4818% (0.74 1.0 0.02 0.02) = 0.006% HA LYS+ 60 - HB2 TRP 51 11.85 +/- 2.87 1.469% * 0.2283% (0.35 1.0 0.02 0.02) = 0.006% HA VAL 73 - HB2 TRP 51 18.43 +/- 3.61 0.441% * 0.5057% (0.77 1.0 0.02 0.02) = 0.004% HA THR 38 - HB2 TRP 51 19.25 +/- 3.12 0.235% * 0.2883% (0.44 1.0 0.02 0.02) = 0.001% HA VAL 94 - HB2 TRP 51 19.87 +/- 4.17 0.218% * 0.2680% (0.41 1.0 0.02 0.02) = 0.001% HA ALA 37 - HB2 TRP 51 21.50 +/- 3.66 0.156% * 0.1911% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3553 (7.50, 3.04, 29.47 ppm): 2 chemical-shift based assignments, quality = 0.699, support = 3.59, residual support = 64.4: O HE3 TRP 51 - HB2 TRP 51 3.58 +/- 0.45 99.344% * 99.9722% (0.70 10.0 3.59 64.39) = 100.000% kept HN ASP- 82 - HB2 TRP 51 22.90 +/- 4.47 0.656% * 0.0278% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3554 (7.51, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3555 (4.37, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3556 (8.23, 2.24, 29.25 ppm): 10 chemical-shift based assignments, quality = 0.479, support = 2.69, residual support = 5.57: HN SER 49 - HB2 GLU- 50 4.79 +/- 0.98 44.022% * 41.0979% (0.53 2.67 6.55) = 61.269% kept HN GLU- 45 - HB2 GLU- 50 8.16 +/- 2.63 18.233% * 35.7789% (0.35 3.54 6.34) = 22.092% kept HN GLY 58 - HB2 GLU- 50 8.89 +/- 3.40 22.478% * 21.7239% (0.46 1.63 0.92) = 16.536% kept HN LEU 67 - HB2 GLU- 50 11.48 +/- 2.87 4.336% * 0.2288% (0.40 0.02 0.02) = 0.034% HN MET 118 - HB2 GLU- 50 16.69 +/- 5.53 3.443% * 0.2419% (0.42 0.02 0.02) = 0.028% HN VAL 105 - HB2 GLU- 50 18.28 +/- 4.75 2.007% * 0.2782% (0.48 0.02 0.02) = 0.019% HN VAL 94 - HB2 GLU- 50 19.95 +/- 3.37 0.892% * 0.2890% (0.50 0.02 0.02) = 0.009% HN LYS+ 117 - HB2 GLU- 50 16.17 +/- 4.94 3.092% * 0.0742% (0.13 0.02 0.02) = 0.008% HN LYS+ 81 - HB2 GLU- 50 23.79 +/- 4.40 0.443% * 0.2288% (0.40 0.02 0.02) = 0.003% HN THR 106 - HB2 GLU- 50 20.81 +/- 4.42 1.053% * 0.0583% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3557 (7.79, 2.24, 29.25 ppm): 4 chemical-shift based assignments, quality = 0.544, support = 1.69, residual support = 2.79: HN THR 46 - HB2 GLU- 50 7.46 +/- 2.51 47.902% * 97.3313% (0.55 1.71 2.81) = 99.185% kept HN LYS+ 55 - HB2 GLU- 50 9.00 +/- 2.55 34.954% * 0.5404% (0.26 0.02 0.02) = 0.402% kept HN VAL 87 - HB2 GLU- 50 16.34 +/- 5.29 14.465% * 1.1632% (0.56 0.02 0.02) = 0.358% kept HN ALA 93 - HB2 GLU- 50 20.58 +/- 4.15 2.679% * 0.9651% (0.46 0.02 0.02) = 0.055% Distance limit 5.50 A violated in 7 structures by 0.93 A, kept. Peak 3558 (7.79, 2.04, 29.25 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 3.96, residual support = 20.5: HN THR 46 - HB2 GLU- 45 3.85 +/- 0.52 45.358% * 46.1274% (0.81 3.85 20.51) = 50.330% kept HN THR 46 - HB3 GLU- 45 4.00 +/- 0.64 40.955% * 50.2325% (0.83 4.09 20.51) = 49.488% kept HN LYS+ 55 - HB3 GLU- 45 13.29 +/- 2.88 1.907% * 2.6213% (0.40 0.45 0.02) = 0.120% kept HN VAL 87 - HB3 GLU- 45 18.17 +/- 5.20 5.310% * 0.2507% (0.85 0.02 0.02) = 0.032% HN VAL 87 - HB2 GLU- 45 18.35 +/- 5.31 2.903% * 0.2442% (0.83 0.02 0.02) = 0.017% HN LYS+ 55 - HB2 GLU- 45 13.16 +/- 3.23 2.249% * 0.1134% (0.39 0.02 0.02) = 0.006% HN ALA 93 - HB3 GLU- 45 19.48 +/- 3.42 0.705% * 0.2080% (0.71 0.02 0.02) = 0.004% HN ALA 93 - HB2 GLU- 45 19.95 +/- 3.33 0.613% * 0.2026% (0.69 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3559 (4.23, 2.04, 29.25 ppm): 30 chemical-shift based assignments, quality = 0.792, support = 2.85, residual support = 6.84: T HA SER 49 - HB2 GLU- 45 6.87 +/- 2.46 9.817% * 38.2651% (0.86 10.00 3.05 6.37) = 50.232% kept T HA SER 49 - HB3 GLU- 45 7.22 +/- 2.07 5.106% * 39.2829% (0.88 10.00 2.96 6.37) = 26.821% kept HA ALA 42 - HB3 GLU- 45 5.89 +/- 2.35 12.755% * 3.2317% (0.67 1.00 2.15 5.27) = 5.512% kept HA ALA 42 - HB2 GLU- 45 6.01 +/- 2.44 13.363% * 3.0661% (0.66 1.00 2.09 5.27) = 5.479% kept HB3 SER 49 - HB2 GLU- 45 6.87 +/- 2.10 7.832% * 2.7476% (0.59 1.00 2.09 6.37) = 2.878% kept HB3 SER 49 - HB3 GLU- 45 7.29 +/- 1.99 6.739% * 2.4301% (0.61 1.00 1.80 6.37) = 2.190% kept HA LYS+ 44 - HB2 GLU- 45 5.91 +/- 0.62 10.436% * 1.4543% (0.14 1.00 4.81 26.03) = 2.029% kept HA LYS+ 44 - HB3 GLU- 45 5.57 +/- 0.58 10.197% * 1.4034% (0.14 1.00 4.52 26.03) = 1.914% kept T HA PRO 59 - HB2 GLU- 45 12.20 +/- 3.01 3.236% * 3.6012% (0.59 10.00 0.27 0.02) = 1.558% kept T HA PRO 59 - HB3 GLU- 45 11.93 +/- 3.17 2.892% * 3.2259% (0.61 10.00 0.24 0.02) = 1.247% kept HA GLU- 54 - HB3 GLU- 45 15.01 +/- 3.17 0.811% * 0.8835% (0.88 1.00 0.45 0.02) = 0.096% HA GLU- 18 - HB2 GLU- 45 14.05 +/- 3.42 1.508% * 0.0380% (0.85 1.00 0.02 0.02) = 0.008% HA GLU- 18 - HB3 GLU- 45 13.75 +/- 3.39 1.197% * 0.0390% (0.87 1.00 0.02 0.02) = 0.006% HA GLU- 54 - HB2 GLU- 45 14.87 +/- 3.41 0.807% * 0.0383% (0.86 1.00 0.02 0.02) = 0.004% HA VAL 73 - HB3 GLU- 45 15.83 +/- 3.67 1.882% * 0.0160% (0.36 1.00 0.02 0.02) = 0.004% HA ASN 89 - HB2 GLU- 45 17.25 +/- 4.13 0.826% * 0.0354% (0.79 1.00 0.02 0.02) = 0.004% HA VAL 73 - HB2 GLU- 45 16.25 +/- 3.80 1.592% * 0.0156% (0.35 1.00 0.02 0.02) = 0.003% HA ASN 89 - HB3 GLU- 45 16.88 +/- 4.07 0.625% * 0.0363% (0.81 1.00 0.02 0.02) = 0.003% HA2 GLY 114 - HB2 GLU- 45 17.74 +/- 5.35 0.851% * 0.0144% (0.32 1.00 0.02 0.02) = 0.002% HA GLU- 75 - HB2 GLU- 45 17.81 +/- 4.60 1.908% * 0.0052% (0.12 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HB3 GLU- 45 17.57 +/- 5.14 0.659% * 0.0148% (0.33 1.00 0.02 0.02) = 0.001% HA GLU- 75 - HB3 GLU- 45 17.38 +/- 4.26 1.761% * 0.0053% (0.12 1.00 0.02 0.02) = 0.001% HA GLU- 56 - HB2 GLU- 45 14.34 +/- 3.58 0.855% * 0.0107% (0.24 1.00 0.02 0.02) = 0.001% HA GLU- 56 - HB3 GLU- 45 14.37 +/- 3.33 0.810% * 0.0109% (0.25 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - HB3 GLU- 45 22.69 +/- 4.39 0.263% * 0.0286% (0.64 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - HB2 GLU- 45 22.90 +/- 4.53 0.265% * 0.0278% (0.62 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLU- 45 23.85 +/- 6.28 0.269% * 0.0255% (0.57 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB2 GLU- 45 24.13 +/- 6.18 0.247% * 0.0248% (0.56 1.00 0.02 0.02) = 0.001% HA GLU- 109 - HB2 GLU- 45 23.75 +/- 5.45 0.254% * 0.0107% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 45 23.50 +/- 5.44 0.237% * 0.0109% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3560 (3.85, 2.04, 29.25 ppm): 20 chemical-shift based assignments, quality = 0.496, support = 4.19, residual support = 21.2: HA LYS+ 44 - HB3 GLU- 45 5.57 +/- 0.58 25.252% * 31.0071% (0.52 1.00 4.52 26.03) = 42.501% kept HA LYS+ 44 - HB2 GLU- 45 5.91 +/- 0.62 21.903% * 32.1309% (0.50 1.00 4.81 26.03) = 38.201% kept HA ILE 48 - HB2 GLU- 45 7.41 +/- 1.30 13.316% * 12.9021% (0.42 1.00 2.31 0.80) = 9.325% kept HA ILE 48 - HB3 GLU- 45 7.34 +/- 1.23 12.160% * 13.6631% (0.43 1.00 2.39 0.80) = 9.018% kept T HD3 PRO 86 - HB3 GLU- 45 17.99 +/- 4.68 1.765% * 2.3221% (0.87 10.00 0.02 0.02) = 0.222% kept T HD3 PRO 86 - HB2 GLU- 45 18.23 +/- 4.75 1.529% * 2.2620% (0.85 10.00 0.02 0.02) = 0.188% kept T HB3 SER 88 - HB3 GLU- 45 17.21 +/- 4.57 1.716% * 1.9569% (0.74 10.00 0.02 0.02) = 0.182% kept T HB3 SER 88 - HB2 GLU- 45 17.53 +/- 4.53 1.494% * 1.9062% (0.72 10.00 0.02 0.02) = 0.155% kept HA VAL 87 - HB3 GLU- 45 18.68 +/- 6.10 5.374% * 0.1701% (0.64 1.00 0.02 0.02) = 0.050% T HD2 PRO 116 - HB3 GLU- 45 17.94 +/- 4.64 1.951% * 0.3615% (0.14 10.00 0.02 0.02) = 0.038% T HD2 PRO 116 - HB2 GLU- 45 18.07 +/- 4.80 1.666% * 0.3521% (0.13 10.00 0.02 0.02) = 0.032% HA VAL 87 - HB2 GLU- 45 18.88 +/- 6.21 2.978% * 0.1657% (0.62 1.00 0.02 0.02) = 0.027% HA ASN 89 - HB2 GLU- 45 17.25 +/- 4.13 1.746% * 0.2050% (0.77 1.00 0.02 0.02) = 0.019% HA ASN 89 - HB3 GLU- 45 16.88 +/- 4.07 1.644% * 0.2104% (0.79 1.00 0.02 0.02) = 0.019% HB2 SER 85 - HB3 GLU- 45 18.42 +/- 5.06 1.485% * 0.0963% (0.36 1.00 0.02 0.02) = 0.008% HB2 SER 85 - HB2 GLU- 45 18.70 +/- 5.12 1.401% * 0.0938% (0.35 1.00 0.02 0.02) = 0.007% HA2 GLY 92 - HB3 GLU- 45 20.72 +/- 4.37 0.852% * 0.0522% (0.20 1.00 0.02 0.02) = 0.002% HA2 GLY 92 - HB2 GLU- 45 21.16 +/- 4.26 0.776% * 0.0508% (0.19 1.00 0.02 0.02) = 0.002% HA VAL 125 - HB3 GLU- 45 27.14 +/- 6.63 0.501% * 0.0464% (0.17 1.00 0.02 0.02) = 0.001% HA VAL 125 - HB2 GLU- 45 27.05 +/- 6.99 0.489% * 0.0452% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3561 (4.24, 2.24, 29.25 ppm): 18 chemical-shift based assignments, quality = 0.4, support = 2.04, residual support = 5.07: HA SER 49 - HB2 GLU- 50 4.70 +/- 0.54 25.597% * 35.3796% (0.42 2.41 6.55) = 64.343% kept HA PRO 59 - HB2 GLU- 50 9.69 +/- 3.88 8.338% * 25.6255% (0.57 1.28 0.02) = 15.180% kept HB3 SER 49 - HB2 GLU- 50 5.73 +/- 0.70 16.186% * 11.2650% (0.16 2.00 6.55) = 12.955% kept HA GLU- 54 - HB2 GLU- 50 10.69 +/- 1.70 2.959% * 7.8176% (0.46 0.48 0.02) = 1.643% kept HA GLU- 56 - HB2 GLU- 50 10.84 +/- 2.93 3.493% * 6.4950% (0.40 0.47 0.02) = 1.612% kept HD3 PRO 59 - HB2 GLU- 50 8.83 +/- 3.46 13.170% * 1.4911% (0.08 0.54 0.02) = 1.395% kept HA ASN 89 - HB2 GLU- 50 16.27 +/- 4.90 2.376% * 8.0345% (0.53 0.43 0.02) = 1.356% kept HA PRO 52 - HB2 GLU- 50 7.25 +/- 0.85 8.657% * 2.0522% (0.08 0.75 0.02) = 1.262% kept HA GLU- 18 - HB2 GLU- 50 13.65 +/- 4.27 3.621% * 0.2782% (0.40 0.02 0.18) = 0.072% HA2 GLY 114 - HB2 GLU- 50 15.28 +/- 5.32 2.964% * 0.3243% (0.46 0.02 0.02) = 0.068% HA ALA 42 - HB2 GLU- 50 11.29 +/- 2.81 4.135% * 0.1382% (0.20 0.02 0.02) = 0.041% HA LYS+ 108 - HB2 GLU- 50 22.96 +/- 6.76 0.635% * 0.3970% (0.56 0.02 0.02) = 0.018% HA VAL 65 - HB2 GLU- 50 12.47 +/- 3.41 2.520% * 0.0709% (0.10 0.02 0.02) = 0.013% HA VAL 73 - HB2 GLU- 50 17.15 +/- 2.84 0.900% * 0.1892% (0.27 0.02 0.02) = 0.012% HA GLU- 75 - HB2 GLU- 50 18.40 +/- 3.13 0.899% * 0.1816% (0.26 0.02 0.02) = 0.012% HA SER 85 - HB2 GLU- 50 18.05 +/- 5.55 1.887% * 0.0548% (0.08 0.02 0.02) = 0.007% HA LYS+ 110 - HB2 GLU- 50 21.22 +/- 5.16 0.682% * 0.1250% (0.18 0.02 0.02) = 0.006% HA ARG+ 84 - HB2 GLU- 50 20.20 +/- 5.60 0.979% * 0.0802% (0.11 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3562 (3.86, 2.24, 29.25 ppm): 11 chemical-shift based assignments, quality = 0.355, support = 4.25, residual support = 3.95: T HA LYS+ 44 - HB2 GLU- 50 8.57 +/- 2.11 22.639% * 89.4247% (0.37 10.00 4.52 4.24) = 88.444% kept HA ILE 48 - HB2 GLU- 50 6.35 +/- 0.92 35.428% * 7.0899% (0.25 1.00 2.28 1.80) = 10.973% kept HA ASN 89 - HB2 GLU- 50 16.27 +/- 4.90 3.413% * 2.7675% (0.52 1.00 0.43 0.02) = 0.413% kept HA VAL 87 - HB2 GLU- 50 16.83 +/- 6.17 10.639% * 0.1400% (0.57 1.00 0.02 0.02) = 0.065% HB3 SER 88 - HB2 GLU- 50 15.78 +/- 4.69 4.041% * 0.1391% (0.57 1.00 0.02 0.02) = 0.025% HD3 PRO 86 - HB2 GLU- 50 16.77 +/- 5.20 5.072% * 0.0964% (0.40 1.00 0.02 0.02) = 0.021% HD2 PRO 86 - HB2 GLU- 50 17.14 +/- 5.11 6.697% * 0.0577% (0.24 1.00 0.02 0.02) = 0.017% HB2 SER 85 - HB2 GLU- 50 17.82 +/- 5.42 3.293% * 0.1172% (0.48 1.00 0.02 0.02) = 0.017% HD2 PRO 116 - HB2 GLU- 50 15.55 +/- 5.11 5.256% * 0.0683% (0.28 1.00 0.02 0.02) = 0.016% HA VAL 125 - HB2 GLU- 50 24.93 +/- 8.24 2.521% * 0.0795% (0.33 1.00 0.02 0.02) = 0.009% HB3 SER 77 - HB2 GLU- 50 21.91 +/- 3.48 1.000% * 0.0197% (0.08 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.47 A, kept. Peak 3563 (8.57, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.352, support = 2.96, residual support = 13.5: HN THR 39 - HB THR 38 4.08 +/- 0.27 85.006% * 98.3441% (0.35 2.96 13.48) = 99.925% kept HN VAL 73 - HB THR 38 13.48 +/- 3.38 5.127% * 0.7676% (0.41 0.02 0.02) = 0.047% HN LYS+ 20 - HB THR 38 11.64 +/- 2.90 9.101% * 0.1983% (0.11 0.02 0.02) = 0.022% HN VAL 80 - HB THR 38 22.88 +/- 4.73 0.765% * 0.6900% (0.37 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3564 (0.69, 3.92, 69.47 ppm): 8 chemical-shift based assignments, quality = 0.273, support = 1.87, residual support = 6.73: QD1 ILE 19 - HB THR 96 6.61 +/- 3.54 30.627% * 35.6761% (0.28 1.96 5.85) = 42.674% kept QG2 VAL 94 - HB THR 96 5.11 +/- 1.38 35.423% * 29.7792% (0.27 1.74 8.02) = 41.199% kept HG12 ILE 19 - HB THR 96 8.63 +/- 4.08 12.227% * 33.2614% (0.26 2.02 5.85) = 15.883% kept HG LEU 67 - HB THR 96 12.85 +/- 4.27 10.202% * 0.3640% (0.28 0.02 0.02) = 0.145% kept QG2 ILE 101 - HB THR 96 10.55 +/- 2.19 6.799% * 0.2392% (0.19 0.02 0.02) = 0.064% QG2 ILE 48 - HB THR 96 13.51 +/- 2.73 2.029% * 0.1919% (0.15 0.02 0.02) = 0.015% QG1 VAL 62 - HB THR 96 16.38 +/- 4.68 2.009% * 0.1345% (0.11 0.02 0.02) = 0.011% HG2 PRO 59 - HB THR 96 19.91 +/- 5.09 0.684% * 0.3536% (0.28 0.02 0.02) = 0.009% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3565 (2.73, 1.38, 29.95 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 2.24, residual support = 27.6: O HE3 LYS+ 20 - HD3 LYS+ 20 2.63 +/- 0.24 76.802% * 90.0935% (0.65 10.0 2.25 27.92) = 97.795% kept HB3 PHE 21 - HD3 LYS+ 20 7.09 +/- 1.50 16.040% * 9.6757% (0.81 1.0 1.74 13.66) = 2.193% kept HB3 ASP- 115 - HD3 LYS+ 20 13.13 +/- 4.52 5.409% * 0.1179% (0.85 1.0 0.02 0.02) = 0.009% HA1 GLY 58 - HD3 LYS+ 20 13.89 +/- 3.32 1.749% * 0.1130% (0.82 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3567 (2.74, 1.41, 29.99 ppm): 8 chemical-shift based assignments, quality = 0.793, support = 2.24, residual support = 27.7: O HE3 LYS+ 20 - HD3 LYS+ 20 2.63 +/- 0.24 61.473% * 92.3305% (0.79 10.0 1.00 2.25 27.92) = 98.323% kept HB3 PHE 21 - HD3 LYS+ 20 7.09 +/- 1.50 13.263% * 7.0109% (0.70 1.0 1.00 1.74 13.66) = 1.611% kept T HB3 ASP- 115 - HD3 LYS+ 113 6.72 +/- 2.97 16.904% * 0.1871% (0.16 1.0 10.00 0.02 0.02) = 0.055% HB3 ASP- 115 - HD3 LYS+ 20 13.13 +/- 4.52 4.486% * 0.0640% (0.55 1.0 1.00 0.02 0.02) = 0.005% T HE3 LYS+ 20 - HD3 LYS+ 113 15.13 +/- 3.96 0.669% * 0.2700% (0.23 1.0 10.00 0.02 0.02) = 0.003% HA1 GLY 58 - HD3 LYS+ 20 13.89 +/- 3.32 1.351% * 0.0880% (0.76 1.0 1.00 0.02 0.02) = 0.002% HB3 PHE 21 - HD3 LYS+ 113 13.61 +/- 4.39 1.118% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 113 17.54 +/- 5.05 0.737% * 0.0257% (0.22 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 3568 (9.53, 1.94, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.186, support = 2.41, residual support = 3.94: HE1 TRP 51 - HB3 LYS+ 55 8.01 +/- 3.25 45.900% * 98.4510% (0.19 2.42 3.95) = 99.709% kept HE1 TRP 51 - HB2 PRO 116 13.51 +/- 4.59 20.479% * 0.2620% (0.06 0.02 0.02) = 0.118% kept HE1 TRP 51 - HB VAL 122 20.04 +/- 7.11 7.989% * 0.4164% (0.10 0.02 0.02) = 0.073% HE1 TRP 51 - HB3 MET 118 14.81 +/- 6.16 23.492% * 0.1238% (0.03 0.02 0.02) = 0.064% HE1 TRP 51 - HB3 PRO 35 23.69 +/- 3.51 2.140% * 0.7468% (0.17 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 12 structures by 2.00 A, kept. Not enough quality. Peak unassigned. Peak 3569 (9.53, 1.78, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.186, support = 0.02, residual support = 0.02: HE1 TRP 51 - HB3 LYS+ 63 14.13 +/- 4.52 29.933% * 32.9260% (0.21 0.02 0.02) = 39.249% kept HE1 TRP 51 - HB3 LYS+ 117 14.00 +/- 6.00 23.310% * 27.8689% (0.18 0.02 0.02) = 25.870% kept HE1 TRP 51 - HB2 LYS+ 117 13.97 +/- 5.58 21.432% * 30.0395% (0.19 0.02 0.02) = 25.638% kept HE1 TRP 51 - HB3 PRO 116 13.71 +/- 4.74 25.325% * 9.1655% (0.06 0.02 0.02) = 9.244% kept Distance limit 5.50 A violated in 16 structures by 3.61 A, eliminated. Peak unassigned. Peak 3570 (7.41, 1.79, 32.50 ppm): 8 chemical-shift based assignments, quality = 0.363, support = 2.98, residual support = 17.0: HN GLU- 64 - HB3 LYS+ 63 3.64 +/- 0.80 55.415% * 65.2339% (0.36 3.44 20.11) = 75.441% kept HN THR 61 - HB3 LYS+ 63 4.92 +/- 1.59 36.396% * 32.2464% (0.38 1.59 7.30) = 24.493% kept HN THR 61 - HB3 LYS+ 117 20.19 +/- 5.21 2.463% * 0.3338% (0.31 0.02 0.02) = 0.017% HN THR 61 - HB2 LYS+ 117 19.94 +/- 4.80 1.741% * 0.3474% (0.33 0.02 0.02) = 0.013% HN THR 61 - HB3 PRO 116 19.99 +/- 3.08 0.907% * 0.6220% (0.59 0.02 0.02) = 0.012% HN GLU- 64 - HB3 LYS+ 117 22.17 +/- 5.28 1.397% * 0.3116% (0.29 0.02 0.02) = 0.009% HN GLU- 64 - HB3 PRO 116 21.67 +/- 3.24 0.659% * 0.5806% (0.55 0.02 0.02) = 0.008% HN GLU- 64 - HB2 LYS+ 117 21.89 +/- 4.93 1.020% * 0.3243% (0.31 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3571 (7.92, 2.28, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3572 (8.24, 1.83, 32.48 ppm): 60 chemical-shift based assignments, quality = 0.161, support = 3.02, residual support = 6.77: O HN VAL 105 - HB2 PRO 104 3.50 +/- 1.12 19.218% * 57.0619% (0.15 10.0 3.36 8.05) = 83.137% kept HN MET 118 - HB2 LYS+ 117 3.66 +/- 0.92 17.351% * 2.9617% (0.12 1.0 1.29 0.02) = 3.896% kept HN MET 118 - HB3 LYS+ 117 3.68 +/- 0.63 14.553% * 3.4082% (0.14 1.0 1.25 0.02) = 3.760% kept HN GLY 58 - HB3 PRO 59 6.19 +/- 0.90 3.708% * 9.2413% (0.37 1.0 1.31 0.54) = 2.598% kept HN GLY 58 - HB2 PRO 59 6.58 +/- 0.83 2.898% * 9.8990% (0.40 1.0 1.31 0.54) = 2.175% kept HN VAL 94 - HB2 PRO 104 7.02 +/- 2.81 8.461% * 3.0846% (0.16 1.0 0.99 2.28) = 1.979% kept HN THR 106 - HB2 PRO 104 6.54 +/- 0.69 2.674% * 9.3851% (0.19 1.0 2.57 0.43) = 1.903% kept HN GLY 58 - HB3 LYS+ 63 9.96 +/- 3.20 3.375% * 1.6275% (0.09 1.0 1.00 0.20) = 0.416% kept HN LEU 67 - HB3 PRO 59 11.13 +/- 3.67 1.458% * 0.1405% (0.37 1.0 0.02 0.02) = 0.016% HN LEU 67 - HB2 PRO 59 10.31 +/- 3.32 1.324% * 0.1505% (0.40 1.0 0.02 0.02) = 0.015% HN SER 49 - HB2 PRO 59 10.06 +/- 2.05 1.201% * 0.1437% (0.38 1.0 0.02 0.02) = 0.013% HN LYS+ 81 - HB2 PRO 104 12.30 +/- 2.89 1.037% * 0.1376% (0.36 1.0 0.02 0.02) = 0.011% HN SER 49 - HB3 PRO 59 10.76 +/- 2.22 0.925% * 0.1341% (0.35 1.0 0.02 0.02) = 0.009% HN MET 118 - HB2 PRO 104 13.21 +/- 3.36 0.695% * 0.1385% (0.36 1.0 0.02 0.02) = 0.007% HN ASP- 115 - HB2 PRO 104 12.35 +/- 3.20 1.383% * 0.0622% (0.16 1.0 0.02 0.02) = 0.007% HN SER 49 - HB3 LYS+ 63 10.15 +/- 1.71 2.093% * 0.0309% (0.08 1.0 0.02 0.02) = 0.005% HN ASP- 115 - HB3 LYS+ 117 7.49 +/- 0.87 2.134% * 0.0244% (0.06 1.0 0.02 0.02) = 0.004% HN ASP- 115 - HB2 LYS+ 117 7.57 +/- 0.85 2.098% * 0.0207% (0.05 1.0 0.02 0.02) = 0.003% HN MET 118 - HB3 PRO 59 19.23 +/- 5.77 0.290% * 0.1415% (0.37 1.0 0.02 0.02) = 0.003% HN MET 118 - HB2 PRO 59 19.54 +/- 5.24 0.269% * 0.1515% (0.40 1.0 0.02 0.02) = 0.003% HN LEU 67 - HB2 PRO 104 15.18 +/- 2.75 0.288% * 0.1376% (0.36 1.0 0.02 0.02) = 0.003% HN THR 106 - HB3 LYS+ 117 14.68 +/- 3.75 1.304% * 0.0287% (0.08 1.0 0.02 0.02) = 0.003% HN THR 106 - HB2 LYS+ 117 14.08 +/- 3.72 1.187% * 0.0243% (0.06 1.0 0.02 0.02) = 0.002% HN GLY 58 - HB2 PRO 104 19.95 +/- 5.41 0.175% * 0.1385% (0.36 1.0 0.02 0.57) = 0.002% HN VAL 105 - HB2 LYS+ 117 12.63 +/- 3.45 1.180% * 0.0190% (0.05 1.0 0.02 0.02) = 0.002% HN SER 49 - HB2 PRO 104 18.51 +/- 2.50 0.163% * 0.1313% (0.35 1.0 0.02 0.02) = 0.002% HN VAL 105 - HB3 PRO 59 20.44 +/- 6.79 0.367% * 0.0583% (0.15 1.0 0.02 0.02) = 0.002% HN LEU 67 - HB3 LYS+ 63 10.60 +/- 1.02 0.616% * 0.0324% (0.09 1.0 0.02 0.02) = 0.002% HN VAL 105 - HB3 LYS+ 117 13.33 +/- 3.39 0.877% * 0.0224% (0.06 1.0 0.02 0.02) = 0.001% HN SER 49 - HB2 LYS+ 117 17.58 +/- 5.39 0.428% * 0.0437% (0.12 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB2 PRO 59 12.00 +/- 2.30 0.530% * 0.0338% (0.09 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 PRO 59 25.71 +/- 6.23 0.127% * 0.1405% (0.37 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 PRO 59 25.51 +/- 5.78 0.118% * 0.1505% (0.40 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 PRO 59 20.37 +/- 6.15 0.265% * 0.0624% (0.16 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB3 PRO 59 17.60 +/- 4.72 0.247% * 0.0636% (0.17 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB2 PRO 59 17.78 +/- 4.36 0.211% * 0.0681% (0.18 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 LYS+ 117 17.74 +/- 5.68 0.279% * 0.0515% (0.14 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 PRO 59 22.75 +/- 7.04 0.183% * 0.0746% (0.20 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB3 PRO 59 12.78 +/- 2.39 0.422% * 0.0316% (0.08 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 LYS+ 117 16.12 +/- 4.10 0.246% * 0.0540% (0.14 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 LYS+ 117 18.04 +/- 5.53 0.233% * 0.0543% (0.14 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 PRO 59 21.03 +/- 6.41 0.197% * 0.0636% (0.17 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 PRO 59 22.74 +/- 6.54 0.156% * 0.0799% (0.21 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 PRO 59 20.79 +/- 5.76 0.160% * 0.0681% (0.18 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 LYS+ 117 15.88 +/- 3.88 0.233% * 0.0458% (0.12 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB2 LYS+ 117 17.83 +/- 5.30 0.231% * 0.0461% (0.12 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB3 LYS+ 117 19.11 +/- 5.01 0.193% * 0.0540% (0.14 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB2 LYS+ 117 18.63 +/- 4.84 0.170% * 0.0458% (0.12 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB2 PRO 104 17.55 +/- 2.79 0.234% * 0.0309% (0.08 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 LYS+ 117 16.65 +/- 4.10 0.226% * 0.0207% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 117 17.42 +/- 3.82 0.186% * 0.0244% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 63 12.30 +/- 2.09 0.496% * 0.0073% (0.02 1.0 0.02 0.02) = 0.000% HN MET 118 - HB3 LYS+ 63 22.91 +/- 4.25 0.091% * 0.0326% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 63 27.34 +/- 5.09 0.092% * 0.0324% (0.09 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB2 LYS+ 117 18.84 +/- 4.60 0.205% * 0.0103% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 117 19.11 +/- 4.60 0.159% * 0.0121% (0.03 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 63 24.99 +/- 4.53 0.100% * 0.0172% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 63 22.64 +/- 3.57 0.118% * 0.0134% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 63 20.71 +/- 4.65 0.091% * 0.0146% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 63 22.98 +/- 3.63 0.069% * 0.0146% (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 3573 (8.42, 1.82, 32.48 ppm): 28 chemical-shift based assignments, quality = 0.127, support = 1.74, residual support = 2.94: HN GLU- 75 - HB2 PRO 104 8.42 +/- 2.54 8.463% * 41.4107% (0.13 1.57 0.96) = 40.106% kept HN LEU 74 - HB2 PRO 104 7.19 +/- 2.91 16.336% * 19.3480% (0.03 2.96 7.06) = 36.168% kept HN CYS 123 - HB3 LYS+ 117 12.48 +/- 4.85 9.071% * 15.5681% (0.29 0.25 0.02) = 16.159% kept HN CYS 123 - HB3 PRO 116 14.67 +/- 4.08 2.476% * 4.4699% (0.27 0.08 0.02) = 1.267% kept HN GLU- 75 - HB3 PRO 116 13.23 +/- 4.15 5.635% * 1.1211% (0.27 0.02 0.02) = 0.723% kept HN ARG+ 53 - HB2 PRO 59 12.28 +/- 2.82 4.890% * 1.0677% (0.25 0.02 0.02) = 0.598% kept HN ARG+ 53 - HB3 LYS+ 63 12.81 +/- 4.83 5.759% * 0.8992% (0.21 0.02 0.02) = 0.593% kept HN GLU- 75 - HB2 LYS+ 117 14.18 +/- 4.40 4.573% * 1.1172% (0.27 0.02 0.02) = 0.585% kept HN CYS 123 - HB2 LYS+ 117 12.82 +/- 4.46 4.413% * 1.1172% (0.27 0.02 0.02) = 0.564% kept HN ARG+ 53 - HB3 PRO 59 12.15 +/- 3.02 5.225% * 0.8473% (0.20 0.02 0.02) = 0.507% kept HN GLU- 75 - HB3 LYS+ 117 14.83 +/- 4.40 2.860% * 1.2347% (0.29 0.02 0.02) = 0.404% kept HN ARG+ 53 - HB3 LYS+ 117 16.91 +/- 5.86 2.582% * 1.1942% (0.29 0.02 0.02) = 0.353% kept HN GLU- 75 - HB2 PRO 59 19.19 +/- 4.31 2.552% * 1.1039% (0.26 0.02 0.02) = 0.322% kept HN GLU- 75 - HB3 PRO 59 19.54 +/- 4.78 2.753% * 0.8760% (0.21 0.02 0.02) = 0.276% kept HN ARG+ 53 - HB2 LYS+ 117 16.99 +/- 5.32 1.972% * 1.0806% (0.26 0.02 0.02) = 0.244% kept HN CYS 123 - HB2 PRO 104 16.22 +/- 5.40 3.579% * 0.5267% (0.13 0.02 0.02) = 0.216% kept HN CYS 123 - HB2 PRO 59 25.59 +/- 7.10 1.171% * 1.1039% (0.26 0.02 0.02) = 0.148% kept HN ARG+ 53 - HB3 PRO 116 16.81 +/- 4.17 1.078% * 1.0843% (0.26 0.02 0.02) = 0.134% kept HN CYS 123 - HB3 PRO 59 25.36 +/- 7.64 1.201% * 0.8760% (0.21 0.02 0.02) = 0.120% kept HN LEU 74 - HB3 PRO 116 13.35 +/- 3.14 3.389% * 0.2783% (0.07 0.02 0.15) = 0.108% kept HN GLU- 75 - HB3 LYS+ 63 20.82 +/- 4.16 0.794% * 0.9297% (0.22 0.02 0.02) = 0.085% HN LEU 74 - HB3 LYS+ 117 14.96 +/- 3.57 1.991% * 0.3065% (0.07 0.02 0.02) = 0.070% HN LEU 74 - HB2 LYS+ 117 14.23 +/- 3.75 2.179% * 0.2773% (0.07 0.02 0.02) = 0.069% HN LEU 74 - HB3 PRO 59 18.71 +/- 4.68 1.870% * 0.2175% (0.05 0.02 0.02) = 0.047% HN LEU 74 - HB2 PRO 59 18.39 +/- 4.09 1.484% * 0.2740% (0.07 0.02 0.02) = 0.047% HN ARG+ 53 - HB2 PRO 104 20.51 +/- 4.28 0.687% * 0.5094% (0.12 0.02 0.02) = 0.040% HN CYS 123 - HB3 LYS+ 63 28.20 +/- 5.94 0.296% * 0.9297% (0.22 0.02 0.02) = 0.031% HN LEU 74 - HB3 LYS+ 63 20.11 +/- 3.55 0.721% * 0.2308% (0.06 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.26 A, kept. Not enough quality. Peak unassigned. Peak 3574 (4.28, 1.43, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3575 (4.68, 1.95, 32.81 ppm): 28 chemical-shift based assignments, quality = 0.271, support = 1.18, residual support = 1.87: HA ASP- 36 - HB3 PRO 35 5.33 +/- 0.54 15.441% * 29.2448% (0.12 1.93 3.55) = 48.344% kept HA THR 61 - HB3 LYS+ 55 8.76 +/- 2.43 7.303% * 21.1289% (0.57 0.30 0.02) = 16.518% kept HA LYS+ 120 - HB VAL 122 6.91 +/- 1.42 8.874% * 14.7162% (0.30 0.41 0.02) = 13.981% kept HA ASN 119 - HB VAL 122 7.56 +/- 2.80 13.783% * 6.8753% (0.55 0.10 0.02) = 10.144% kept HA ASN 89 - HB2 PRO 116 8.70 +/- 1.43 5.226% * 11.6630% (0.05 1.95 1.76) = 6.525% kept HA TYR 83 - HB VAL 122 14.08 +/- 7.52 10.404% * 1.4322% (0.59 0.02 2.19) = 1.595% kept HA ASN 119 - HB3 LYS+ 55 20.06 +/- 6.53 5.513% * 1.5647% (0.64 0.02 0.02) = 0.923% kept HA LYS+ 20 - HB2 PRO 116 12.34 +/- 3.51 3.343% * 1.7552% (0.03 0.55 0.26) = 0.628% kept HA LYS+ 120 - HB3 LYS+ 55 20.96 +/- 6.68 2.166% * 0.8492% (0.35 0.02 0.02) = 0.197% kept HA ASN 119 - HB2 PRO 116 9.14 +/- 1.65 5.478% * 0.2895% (0.12 0.02 0.02) = 0.170% kept HA LYS+ 20 - HB VAL 122 18.11 +/- 6.00 4.948% * 0.2937% (0.12 0.02 0.02) = 0.156% kept HA ASN 89 - HB3 PRO 35 18.10 +/- 4.05 1.054% * 1.2488% (0.09 0.12 0.02) = 0.141% kept HA LYS+ 120 - HB2 PRO 116 10.71 +/- 2.67 5.818% * 0.1571% (0.06 0.02 0.02) = 0.098% HA TYR 83 - HB2 PRO 116 11.18 +/- 2.12 2.787% * 0.3115% (0.13 0.02 0.02) = 0.093% HA TYR 83 - HB3 LYS+ 55 22.62 +/- 6.01 0.492% * 1.6838% (0.69 0.02 0.02) = 0.089% HA ASN 89 - HB VAL 122 14.46 +/- 4.54 1.218% * 0.5499% (0.23 0.02 0.02) = 0.072% HA THR 61 - HB VAL 122 24.80 +/- 5.36 0.533% * 1.1883% (0.49 0.02 0.02) = 0.068% HA ASN 89 - HB3 LYS+ 55 17.96 +/- 4.93 0.962% * 0.6465% (0.27 0.02 0.02) = 0.067% HA LYS+ 20 - HB3 LYS+ 55 14.44 +/- 3.43 1.433% * 0.3453% (0.14 0.02 0.02) = 0.053% HA ASP- 36 - HB3 LYS+ 55 24.59 +/- 4.37 0.337% * 0.9179% (0.38 0.02 0.02) = 0.033% HA ASP- 36 - HB VAL 122 25.36 +/- 8.03 0.272% * 0.7808% (0.32 0.02 0.02) = 0.023% HA ASN 119 - HB3 PRO 35 24.74 +/- 6.62 0.336% * 0.5168% (0.21 0.02 0.02) = 0.019% HA THR 61 - HB3 PRO 35 21.03 +/- 2.62 0.281% * 0.4615% (0.19 0.02 0.02) = 0.014% HA TYR 83 - HB3 PRO 35 22.51 +/- 3.13 0.229% * 0.5562% (0.23 0.02 0.02) = 0.014% HA LYS+ 120 - HB3 PRO 35 24.54 +/- 7.63 0.392% * 0.2805% (0.12 0.02 0.02) = 0.012% HA THR 61 - HB2 PRO 116 19.09 +/- 2.38 0.374% * 0.2584% (0.11 0.02 0.02) = 0.010% HA LYS+ 20 - HB3 PRO 35 15.93 +/- 1.31 0.604% * 0.1141% (0.05 0.02 0.02) = 0.007% HA ASP- 36 - HB2 PRO 116 22.91 +/- 5.54 0.401% * 0.1698% (0.07 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3576 (3.85, 1.95, 32.81 ppm): 44 chemical-shift based assignments, quality = 0.0613, support = 2.06, residual support = 7.76: O HD2 PRO 116 - HB2 PRO 116 4.02 +/- 0.18 23.089% * 32.6274% (0.03 10.0 1.00 2.30 7.10) = 69.510% kept HD3 PRO 86 - HB2 PRO 116 5.57 +/- 0.75 10.180% * 15.0611% (0.15 1.0 1.00 1.89 16.25) = 14.148% kept HA VAL 87 - HB2 PRO 116 6.31 +/- 1.58 10.549% * 4.7141% (0.12 1.0 1.00 0.71 0.14) = 4.589% kept HA ASN 89 - HB2 PRO 116 8.70 +/- 1.43 3.288% * 14.4699% (0.14 1.0 1.00 1.95 1.76) = 4.390% kept HD2 PRO 86 - HB2 PRO 116 5.48 +/- 0.65 10.277% * 2.8725% (0.02 1.0 1.00 2.26 16.25) = 2.724% kept HB3 SER 88 - HB2 PRO 116 8.09 +/- 1.46 3.881% * 4.9826% (0.14 1.0 1.00 0.67 0.02) = 1.784% kept HB2 SER 85 - HB2 PRO 116 7.71 +/- 1.02 3.591% * 2.8656% (0.07 1.0 1.00 0.71 0.02) = 0.950% kept T HA LYS+ 44 - HB3 LYS+ 55 12.97 +/- 2.94 1.190% * 4.8081% (0.44 1.0 10.00 0.02 0.02) = 0.528% kept HB3 SER 88 - HB VAL 122 15.14 +/- 5.04 4.077% * 0.5636% (0.52 1.0 1.00 0.02 0.02) = 0.212% kept HB3 SER 88 - HB3 PRO 35 18.80 +/- 5.99 0.847% * 1.7561% (0.26 1.0 1.00 0.12 0.02) = 0.137% kept HA ILE 48 - HB3 LYS+ 55 9.03 +/- 2.13 3.449% * 0.3880% (0.36 1.0 1.00 0.02 0.02) = 0.123% kept HB3 SER 88 - HB3 LYS+ 55 16.98 +/- 5.31 1.339% * 0.7250% (0.67 1.0 1.00 0.02 0.02) = 0.090% HA ASN 89 - HB3 PRO 35 18.10 +/- 4.05 0.557% * 1.6826% (0.27 1.0 1.00 0.12 0.02) = 0.086% HD3 PRO 86 - HB VAL 122 13.26 +/- 4.16 1.407% * 0.6065% (0.56 1.0 1.00 0.02 0.02) = 0.079% HA VAL 87 - HB3 LYS+ 55 17.78 +/- 5.66 1.291% * 0.6474% (0.60 1.0 1.00 0.02 0.02) = 0.077% T HA LYS+ 44 - HB VAL 122 22.71 +/- 4.64 0.211% * 3.7378% (0.34 1.0 10.00 0.02 0.02) = 0.073% T HA LYS+ 44 - HB2 PRO 116 17.26 +/- 3.38 0.648% * 0.9805% (0.09 1.0 10.00 0.02 0.02) = 0.059% HB2 SER 85 - HB VAL 122 14.04 +/- 4.62 1.839% * 0.3059% (0.28 1.0 1.00 0.02 0.02) = 0.052% HA ASN 89 - HB3 LYS+ 55 17.96 +/- 4.93 0.748% * 0.7276% (0.67 1.0 1.00 0.02 0.02) = 0.050% HD2 PRO 116 - HB VAL 122 14.16 +/- 3.70 1.042% * 0.4806% (0.11 1.0 1.00 0.08 0.02) = 0.046% HA ASN 89 - HB VAL 122 14.46 +/- 4.54 0.850% * 0.5656% (0.52 1.0 1.00 0.02 0.02) = 0.044% HA VAL 87 - HB VAL 122 14.49 +/- 3.99 0.905% * 0.5032% (0.46 1.0 1.00 0.02 0.02) = 0.042% HD3 PRO 86 - HB3 LYS+ 55 18.44 +/- 4.68 0.437% * 0.7802% (0.72 1.0 1.00 0.02 0.02) = 0.031% HA VAL 125 - HB VAL 122 10.17 +/- 0.72 1.553% * 0.1567% (0.14 1.0 1.00 0.02 0.02) = 0.022% HA VAL 87 - HB3 PRO 35 21.37 +/- 5.97 0.943% * 0.2560% (0.24 1.0 1.00 0.02 0.02) = 0.022% HD2 PRO 86 - HB VAL 122 13.07 +/- 4.40 2.028% * 0.0970% (0.09 1.0 1.00 0.02 0.02) = 0.018% HB2 SER 85 - HB3 LYS+ 55 19.38 +/- 5.04 0.470% * 0.3935% (0.36 1.0 1.00 0.02 0.02) = 0.017% HA VAL 125 - HB3 PRO 35 28.45 +/- 9.59 1.720% * 0.0797% (0.07 1.0 1.00 0.02 0.02) = 0.013% HA ILE 48 - HB VAL 122 22.42 +/- 6.18 0.381% * 0.3016% (0.28 1.0 1.00 0.02 0.02) = 0.011% HD3 PRO 86 - HB3 PRO 35 20.55 +/- 4.16 0.304% * 0.3085% (0.28 1.0 1.00 0.02 0.02) = 0.009% HA LYS+ 44 - HB3 PRO 35 15.97 +/- 2.47 0.493% * 0.1901% (0.18 1.0 1.00 0.02 0.02) = 0.009% HA VAL 125 - HB3 LYS+ 55 26.07 +/- 8.46 0.453% * 0.2016% (0.19 1.0 1.00 0.02 0.02) = 0.008% HD2 PRO 116 - HB3 LYS+ 55 16.49 +/- 4.05 0.531% * 0.1600% (0.15 1.0 1.00 0.02 0.02) = 0.008% HA2 GLY 92 - HB VAL 122 17.52 +/- 6.26 0.651% * 0.1101% (0.10 1.0 1.00 0.02 0.02) = 0.007% HB2 SER 85 - HB3 PRO 35 20.42 +/- 4.06 0.320% * 0.1556% (0.14 1.0 1.00 0.02 0.02) = 0.005% HA ILE 48 - HB2 PRO 116 16.71 +/- 3.49 0.564% * 0.0791% (0.07 1.0 1.00 0.02 0.02) = 0.004% HD2 PRO 86 - HB3 LYS+ 55 18.87 +/- 4.41 0.344% * 0.1247% (0.12 1.0 1.00 0.02 0.02) = 0.004% HA2 GLY 92 - HB3 PRO 35 18.19 +/- 4.59 0.721% * 0.0560% (0.05 1.0 1.00 0.02 0.02) = 0.004% HA2 GLY 92 - HB2 PRO 116 14.60 +/- 3.10 1.356% * 0.0289% (0.03 1.0 1.00 0.02 0.02) = 0.004% HA2 GLY 92 - HB3 LYS+ 55 23.28 +/- 5.45 0.265% * 0.1416% (0.13 1.0 1.00 0.02 0.02) = 0.003% HA ILE 48 - HB3 PRO 35 19.98 +/- 2.60 0.222% * 0.1534% (0.14 1.0 1.00 0.02 0.02) = 0.003% HA VAL 125 - HB2 PRO 116 18.76 +/- 4.15 0.485% * 0.0411% (0.04 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 86 - HB3 PRO 35 21.07 +/- 4.05 0.305% * 0.0493% (0.05 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - HB3 PRO 35 22.81 +/- 4.43 0.201% * 0.0633% (0.06 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3577 (8.27, 2.26, 32.16 ppm): 10 chemical-shift based assignments, quality = 0.139, support = 0.658, residual support = 3.29: HN ASN 89 - HB2 PRO 86 5.97 +/- 1.20 23.408% * 26.6402% (0.18 0.48 6.76) = 45.904% kept HN ASP- 115 - HB2 PRO 86 6.32 +/- 1.14 20.383% * 23.4931% (0.08 0.93 0.32) = 35.250% kept HN ASN 89 - HG3 MET 118 12.62 +/- 3.40 4.453% * 42.4498% (0.18 0.75 0.52) = 13.914% kept HN ALA 91 - HB2 PRO 86 9.74 +/- 1.98 11.087% * 4.0842% (0.05 0.26 0.02) = 3.333% kept HN ASP- 115 - HG3 MET 118 9.10 +/- 3.15 16.536% * 0.5120% (0.08 0.02 0.02) = 0.623% kept HN ASP- 28 - HB2 PRO 86 13.70 +/- 3.54 6.358% * 0.8209% (0.13 0.02 0.02) = 0.384% kept HN THR 106 - HB2 PRO 86 10.69 +/- 2.64 7.036% * 0.4243% (0.07 0.02 0.02) = 0.220% kept HN ASP- 28 - HG3 MET 118 15.68 +/- 3.74 2.686% * 0.8293% (0.13 0.02 0.02) = 0.164% kept HN ALA 91 - HG3 MET 118 15.72 +/- 4.76 5.676% * 0.3175% (0.05 0.02 0.02) = 0.133% kept HN THR 106 - HG3 MET 118 15.40 +/- 3.86 2.377% * 0.4286% (0.07 0.02 0.02) = 0.075% Distance limit 5.50 A violated in 0 structures by 0.21 A, kept. Not enough quality. Peak unassigned. Peak 3578 (0.72, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3579 (0.91, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3580 (2.07, 2.06, 32.18 ppm): 11 chemical-shift based assignments, quality = 0.0346, support = 0.921, residual support = 3.53: HA1 GLY 58 - HB VAL 62 10.38 +/- 2.50 17.202% * 48.1423% (0.02 1.37 6.58) = 51.589% kept HB VAL 65 - HB VAL 62 8.38 +/- 2.53 24.205% * 26.5283% (0.03 0.53 0.13) = 40.001% kept HG3 ARG+ 53 - HB VAL 62 13.94 +/- 3.89 10.707% * 4.1264% (0.14 0.02 0.02) = 2.752% kept HB2 GLU- 45 - HB VAL 62 9.07 +/- 4.21 26.954% * 1.2428% (0.04 0.02 4.19) = 2.087% kept HB2 LEU 43 - HB VAL 62 12.27 +/- 2.68 7.246% * 2.3518% (0.08 0.02 0.02) = 1.062% kept HB3 GLU- 75 - HB VAL 62 19.58 +/- 4.19 3.205% * 4.1546% (0.14 0.02 0.02) = 0.829% kept HB3 LYS+ 120 - HB VAL 62 25.35 +/- 4.66 1.789% * 4.3816% (0.15 0.02 0.02) = 0.488% kept HB VAL 125 - HB VAL 62 29.34 +/- 8.06 2.866% * 2.1758% (0.07 0.02 0.02) = 0.388% kept HB2 LYS+ 110 - HB VAL 62 24.51 +/- 5.00 2.152% * 2.7112% (0.09 0.02 0.02) = 0.363% kept HD3 LYS+ 110 - HB VAL 62 25.55 +/- 4.76 1.516% * 3.0705% (0.11 0.02 0.02) = 0.290% kept HB VAL 87 - HB VAL 62 20.44 +/- 3.70 2.157% * 1.1146% (0.04 0.02 0.02) = 0.150% kept Distance limit 4.06 A violated in 14 structures by 2.18 A, kept. Not enough quality. Peak unassigned. Peak 3581 (0.96, 2.06, 32.18 ppm): 8 chemical-shift based assignments, quality = 0.0874, support = 3.56, residual support = 46.2: O QG2 VAL 62 - HB VAL 62 2.13 +/- 0.01 79.046% * 86.1081% (0.09 10.0 3.59 46.53) = 97.324% kept HG3 LYS+ 63 - HB VAL 62 6.18 +/- 1.60 13.885% * 13.4323% (0.12 1.0 2.31 33.38) = 2.667% kept QG2 ILE 29 - HB VAL 62 8.90 +/- 2.67 4.713% * 0.0984% (0.10 1.0 0.02 0.02) = 0.007% HG12 ILE 29 - HB VAL 62 11.83 +/- 2.58 1.083% * 0.0800% (0.08 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB VAL 62 13.53 +/- 2.87 0.460% * 0.0984% (0.10 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB VAL 62 16.78 +/- 3.74 0.301% * 0.1110% (0.11 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 62 14.46 +/- 2.96 0.378% * 0.0339% (0.03 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 62 19.25 +/- 2.84 0.134% * 0.0379% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 3582 (0.75, 2.06, 32.18 ppm): 6 chemical-shift based assignments, quality = 0.12, support = 1.06, residual support = 0.989: HG3 LYS+ 66 - HB VAL 62 9.39 +/- 2.48 27.725% * 86.1056% (0.12 1.17 0.99) = 89.885% kept HG3 LYS+ 44 - HB VAL 62 10.94 +/- 4.15 23.684% * 5.9459% (0.12 0.08 1.86) = 5.302% kept QD1 ILE 68 - HB VAL 62 11.16 +/- 2.18 17.612% * 6.2300% (0.07 0.15 0.02) = 4.131% kept HG12 ILE 100 - HB VAL 62 16.30 +/- 4.71 10.281% * 0.8942% (0.07 0.02 0.02) = 0.346% kept QG2 VAL 40 - HB VAL 62 12.81 +/- 2.81 14.672% * 0.4581% (0.04 0.02 0.02) = 0.253% kept HG LEU 74 - HB VAL 62 16.78 +/- 3.74 6.025% * 0.3663% (0.03 0.02 0.02) = 0.083% Distance limit 5.50 A violated in 12 structures by 2.15 A, kept. Not enough quality. Peak unassigned. Peak 3583 (1.19, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3584 (0.72, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3585 (0.55, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3586 (0.55, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3587 (0.36, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3588 (0.36, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3589 (1.19, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3590 (1.63, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3591 (1.63, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3592 (1.44, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3593 (4.27, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3594 (1.46, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3595 (4.29, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3596 (4.59, 1.71, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3597 (1.45, 1.70, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3598 (3.61, 2.18, 32.19 ppm): 5 chemical-shift based assignments, quality = 0.315, support = 4.46, residual support = 34.2: O HD2 PRO 104 - HB3 PRO 104 3.90 +/- 0.20 43.309% * 61.9547% (0.22 10.0 3.71 21.80) = 62.430% kept HA ASN 89 - HB3 PRO 104 3.95 +/- 0.76 42.806% * 37.6984% (0.47 1.0 5.71 54.93) = 37.546% kept HD2 PRO 112 - HB3 PRO 104 12.60 +/- 3.12 5.265% * 0.1262% (0.45 1.0 0.02 0.02) = 0.015% HD2 PRO 31 - HB3 PRO 104 12.26 +/- 3.21 7.971% * 0.0344% (0.12 1.0 0.02 0.02) = 0.006% HA ILE 48 - HB3 PRO 104 17.67 +/- 2.75 0.649% * 0.1863% (0.66 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3599 (3.76, 1.85, 32.26 ppm): 12 chemical-shift based assignments, quality = 0.588, support = 4.36, residual support = 31.5: O HD3 PRO 104 - HB2 PRO 104 3.91 +/- 0.24 36.870% * 69.4588% (0.52 10.0 3.80 21.80) = 69.998% kept HA ASN 89 - HB2 PRO 104 3.83 +/- 0.63 38.706% * 28.0108% (0.74 1.0 5.71 54.93) = 29.634% kept HA ASN 89 - HB VAL 73 8.78 +/- 2.49 6.042% * 2.1364% (0.22 1.0 1.49 0.67) = 0.353% kept HD3 PRO 104 - HB VAL 73 7.82 +/- 2.33 10.073% * 0.0204% (0.15 1.0 0.02 5.88) = 0.006% HB3 SER 27 - HB2 PRO 104 16.87 +/- 4.22 1.521% * 0.1216% (0.92 1.0 0.02 0.02) = 0.005% HA ILE 48 - HB2 PRO 104 18.07 +/- 2.49 0.470% * 0.1060% (0.80 1.0 0.02 0.02) = 0.001% HA LEU 43 - HB2 PRO 104 15.77 +/- 2.60 0.797% * 0.0341% (0.26 1.0 0.02 0.02) = 0.001% HA LEU 43 - HB VAL 73 13.63 +/- 3.80 2.612% * 0.0100% (0.08 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB VAL 73 17.39 +/- 3.36 0.728% * 0.0357% (0.27 1.0 0.02 0.02) = 0.001% HA ILE 48 - HB VAL 73 17.76 +/- 3.34 0.512% * 0.0311% (0.23 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 PRO 104 16.79 +/- 2.29 0.548% * 0.0272% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HB VAL 73 15.24 +/- 3.59 1.121% * 0.0080% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3600 (7.34, 7.37, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3601 (7.34, 7.31, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3602 (2.58, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3603 (1.96, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3604 (2.36, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3605 (2.32, 2.32, 32.16 ppm): 2 diagonal assignments: HB3 PRO 86 - HB3 PRO 86 (0.68) kept HB2 PRO 86 - HB2 PRO 86 (0.09) kept Peak 3606 (1.96, 1.95, 32.25 ppm): 1 diagonal assignment: HB2 PRO 116 - HB2 PRO 116 (0.13) kept Peak 3607 (1.96, 2.32, 32.25 ppm): 20 chemical-shift based assignments, quality = 0.438, support = 3.71, residual support = 16.2: T HB2 PRO 116 - HB3 PRO 86 2.90 +/- 0.76 17.878% * 47.3919% (0.30 10.00 3.89 16.25) = 44.146% kept HG3 PRO 116 - HB3 PRO 86 2.53 +/- 0.65 23.681% * 21.3475% (0.89 1.00 3.07 16.25) = 26.340% kept T HB2 PRO 116 - HB2 PRO 86 2.82 +/- 0.86 17.039% * 21.0827% (0.14 10.00 4.73 16.25) = 18.717% kept HG3 PRO 116 - HB2 PRO 86 2.48 +/- 0.70 24.290% * 8.4426% (0.40 1.00 2.73 16.25) = 10.685% kept HG3 PRO 104 - HB2 PRO 86 8.66 +/- 2.09 1.683% * 0.6866% (0.21 1.00 0.42 0.02) = 0.060% HG2 PRO 112 - HB3 PRO 86 8.29 +/- 4.22 7.716% * 0.0571% (0.37 1.00 0.02 0.02) = 0.023% HB3 GLU- 109 - HB3 PRO 86 11.49 +/- 4.15 1.561% * 0.1341% (0.86 1.00 0.02 0.02) = 0.011% HG3 PRO 104 - HB3 PRO 86 8.96 +/- 2.09 1.277% * 0.0731% (0.47 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - HB2 PRO 86 8.73 +/- 4.10 2.152% * 0.0254% (0.16 1.00 0.02 0.02) = 0.003% HB VAL 122 - HB3 PRO 86 13.21 +/- 3.68 0.317% * 0.1362% (0.88 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - HB2 PRO 86 11.82 +/- 4.14 0.621% * 0.0596% (0.38 1.00 0.02 0.02) = 0.002% HB2 GLU- 75 - HB3 PRO 86 13.52 +/- 3.55 0.283% * 0.0899% (0.58 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB3 PRO 86 14.57 +/- 3.56 0.195% * 0.1205% (0.78 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB2 PRO 86 13.23 +/- 3.48 0.234% * 0.0606% (0.39 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - HB2 PRO 86 13.68 +/- 3.74 0.345% * 0.0400% (0.26 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB2 PRO 86 14.24 +/- 3.58 0.195% * 0.0536% (0.34 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB3 PRO 86 17.97 +/- 3.79 0.061% * 0.1160% (0.75 1.00 0.02 0.02) = 0.000% HB ILE 29 - HB3 PRO 86 13.25 +/- 2.87 0.206% * 0.0214% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PRO 86 17.57 +/- 3.78 0.067% * 0.0516% (0.33 1.00 0.02 0.02) = 0.000% HB ILE 29 - HB2 PRO 86 12.92 +/- 2.83 0.199% * 0.0095% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3608 (2.36, 2.36, 34.32 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.10) kept Peak 3609 (9.04, 2.40, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.669, support = 5.57, residual support = 32.2: HN THR 79 - HB2 LYS+ 78 2.51 +/- 0.69 99.180% * 99.6606% (0.67 5.57 32.23) = 99.997% kept HN GLY 30 - HB2 LYS+ 78 18.17 +/- 3.22 0.820% * 0.3394% (0.63 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3610 (7.59, 2.40, 34.10 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 5.65, residual support = 36.1: O HN LYS+ 78 - HB2 LYS+ 78 2.78 +/- 0.50 87.803% * 99.8664% (0.63 10.0 5.65 36.15) = 99.996% kept HD22 ASN 119 - HB2 LYS+ 78 17.03 +/- 7.06 10.224% * 0.0278% (0.18 1.0 0.02 0.02) = 0.003% HN VAL 65 - HB2 LYS+ 78 22.92 +/- 6.41 1.334% * 0.0278% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB2 LYS+ 78 20.10 +/- 3.86 0.446% * 0.0586% (0.37 1.0 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 LYS+ 78 25.01 +/- 4.76 0.192% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3611 (6.71, 2.40, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.197, support = 1.11, residual support = 3.49: T QE TYR 83 - HB2 LYS+ 78 5.69 +/- 2.44 100.000% *100.0000% (0.20 10.00 1.11 3.49) = 100.000% kept Distance limit 5.50 A violated in 6 structures by 1.15 A, kept. Not enough quality. Peak unassigned. Peak 3612 (4.56, 2.40, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.54, support = 1.71, residual support = 32.1: HA THR 79 - HB2 LYS+ 78 4.98 +/- 0.35 62.523% * 96.5753% (0.54 1.72 32.23) = 99.533% kept HA LYS+ 72 - HB2 LYS+ 78 13.71 +/- 2.97 10.673% * 1.1230% (0.54 0.02 0.02) = 0.198% kept HA LEU 17 - HB2 LYS+ 78 15.16 +/- 4.14 6.394% * 1.0670% (0.51 0.02 0.02) = 0.112% kept HA ASN 89 - HB2 LYS+ 78 13.06 +/- 2.31 8.750% * 0.7665% (0.37 0.02 0.02) = 0.111% kept HA VAL 73 - HB2 LYS+ 78 11.16 +/- 2.04 9.951% * 0.2415% (0.12 0.02 0.02) = 0.040% HA ASP- 25 - HB2 LYS+ 78 21.02 +/- 4.61 1.709% * 0.2267% (0.11 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3613 (2.40, 2.40, 34.10 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.46) kept Peak 3614 (7.36, 2.24, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.381, support = 0.935, residual support = 2.71: HE22 GLN 102 - HG3 MET 126 19.93 +/- 8.29 13.621% * 93.0598% (0.42 1.01 3.01) = 88.575% kept HE22 GLN 102 - HB2 LYS+ 113 9.85 +/- 4.30 27.953% * 5.3992% (0.07 0.37 0.41) = 10.546% kept HZ2 TRP 51 - HG3 MET 126 23.44 +/- 8.29 9.441% * 0.4438% (0.10 0.02 0.02) = 0.293% kept QE PHE 34 - HG3 MET 126 21.49 +/- 7.96 9.326% * 0.4438% (0.10 0.02 0.02) = 0.289% kept HZ PHE 34 - HG3 MET 126 24.07 +/- 8.94 3.946% * 0.4438% (0.10 0.02 0.02) = 0.122% kept HZ2 TRP 51 - HB2 LYS+ 113 12.79 +/- 6.34 21.642% * 0.0699% (0.02 0.02 0.02) = 0.106% kept QE PHE 34 - HB2 LYS+ 113 16.21 +/- 2.98 7.894% * 0.0699% (0.02 0.02 0.02) = 0.039% HZ PHE 34 - HB2 LYS+ 113 17.95 +/- 3.53 6.177% * 0.0699% (0.02 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 6 structures by 1.82 A, kept. Peak 3615 (8.19, 2.24, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.317, support = 0.02, residual support = 0.02: HN ASN 119 - HG3 MET 126 16.73 +/- 5.20 11.169% * 20.7046% (0.44 0.02 0.02) = 29.056% kept HN LYS+ 120 - HG3 MET 126 16.12 +/- 4.30 6.503% * 19.8046% (0.42 0.02 0.02) = 16.182% kept HN ALA 33 - HG3 MET 126 25.25 +/- 8.90 6.047% * 18.6098% (0.40 0.02 0.02) = 14.139% kept HN LYS+ 117 - HG3 MET 126 18.80 +/- 5.85 7.843% * 13.8787% (0.30 0.02 0.02) = 13.677% kept HN SER 41 - HG3 MET 126 27.19 +/- 8.53 6.851% * 8.0519% (0.17 0.02 0.02) = 6.931% kept HN LYS+ 117 - HB2 LYS+ 113 10.14 +/- 1.99 22.539% * 2.1847% (0.05 0.02 0.02) = 6.187% kept HN LYS+ 120 - HB2 LYS+ 113 14.24 +/- 3.50 11.355% * 3.1176% (0.07 0.02 0.02) = 4.448% kept HN ASN 119 - HB2 LYS+ 113 13.02 +/- 2.74 10.662% * 3.2592% (0.07 0.02 0.02) = 4.366% kept HN GLU- 45 - HG3 MET 126 25.49 +/- 8.11 3.134% * 5.3496% (0.11 0.02 0.02) = 2.107% kept HN ALA 33 - HB2 LYS+ 113 20.03 +/- 3.84 4.940% * 2.9295% (0.06 0.02 0.02) = 1.818% kept HN GLU- 45 - HB2 LYS+ 113 19.22 +/- 4.16 6.286% * 0.8421% (0.02 0.02 0.02) = 0.665% kept HN SER 41 - HB2 LYS+ 113 22.59 +/- 3.44 2.670% * 1.2675% (0.03 0.02 0.02) = 0.425% kept Distance limit 5.50 A violated in 15 structures by 2.86 A, eliminated. Peak unassigned. Peak 3616 (7.36, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.192, support = 1.92, residual support = 30.7: O HE22 GLN 102 - HG3 GLN 102 3.11 +/- 0.59 77.133% * 99.9247% (0.19 10.0 1.92 30.72) = 99.993% kept HZ2 TRP 51 - HG3 GLN 102 10.65 +/- 5.40 18.252% * 0.0251% (0.05 1.0 0.02 0.02) = 0.006% QE PHE 34 - HG3 GLN 102 11.76 +/- 2.31 2.441% * 0.0251% (0.05 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HG3 GLN 102 12.85 +/- 2.98 2.175% * 0.0251% (0.05 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3617 (8.19, 2.11, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 0.43, residual support = 0.258: HN LYS+ 120 - HG3 GLN 102 13.24 +/- 3.82 14.124% * 54.5433% (0.19 0.53 0.18) = 50.757% kept HN ASN 119 - HG3 GLN 102 12.60 +/- 3.86 16.130% * 40.6465% (0.20 0.37 0.38) = 43.198% kept HN LYS+ 117 - HG3 GLN 102 9.83 +/- 3.89 32.355% * 1.4548% (0.13 0.02 0.02) = 3.101% kept HN ALA 33 - HG3 GLN 102 15.27 +/- 3.78 15.546% * 1.9507% (0.18 0.02 0.02) = 1.998% kept HN GLU- 45 - HG3 GLN 102 14.89 +/- 3.29 14.381% * 0.5607% (0.05 0.02 0.02) = 0.531% kept HN SER 41 - HG3 GLN 102 18.18 +/- 3.39 7.464% * 0.8440% (0.08 0.02 0.02) = 0.415% kept Distance limit 5.50 A violated in 12 structures by 2.89 A, kept. Not enough quality. Peak unassigned. Peak 3618 (8.92, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.15, support = 4.75, residual support = 30.5: HN GLN 102 - HG3 GLN 102 3.83 +/- 0.95 61.660% * 97.5081% (0.15 4.79 30.72) = 99.196% kept HN ARG+ 22 - HG3 GLN 102 8.69 +/- 3.86 21.320% * 2.1254% (0.05 0.34 0.02) = 0.748% kept HN PHE 21 - HG3 GLN 102 8.74 +/- 2.97 14.155% * 0.2106% (0.08 0.02 0.02) = 0.049% HN THR 96 - HG3 GLN 102 13.70 +/- 2.75 2.864% * 0.1560% (0.06 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3619 (9.07, 1.85, 34.49 ppm): 4 chemical-shift based assignments, quality = 0.952, support = 1.68, residual support = 7.18: O HN LYS+ 66 - HB2 LYS+ 66 2.98 +/- 0.42 90.682% * 99.8167% (0.95 10.0 1.68 7.18) = 99.991% kept HN GLU- 54 - HB2 LYS+ 66 14.62 +/- 4.58 6.435% * 0.1165% (0.93 1.0 0.02 0.02) = 0.008% HN LYS+ 66 - HB3 LYS+ 72 13.93 +/- 2.95 2.401% * 0.0337% (0.27 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HB3 LYS+ 72 20.69 +/- 4.64 0.483% * 0.0331% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3620 (6.65, 2.11, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 1.7, residual support = 30.7: O HE21 GLN 102 - HG3 GLN 102 3.43 +/- 0.68 100.000% *100.0000% (0.20 10.0 1.70 30.72) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3621 (6.66, 2.24, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.202, support = 0.981, residual support = 2.73: HE21 GLN 102 - HG3 MET 126 20.23 +/- 8.47 31.701% * 94.7294% (0.22 1.05 3.01) = 89.296% kept HE21 GLN 102 - HB2 LYS+ 113 9.84 +/- 4.59 68.299% * 5.2706% (0.03 0.37 0.41) = 10.704% kept Distance limit 5.50 A violated in 13 structures by 3.47 A, kept. Peak 3622 (-0.03, 1.85, 33.99 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 1.2, residual support = 3.19: T QD1 LEU 74 - HB3 LYS+ 72 4.24 +/- 1.53 100.000% *100.0000% (0.10 10.00 1.20 3.19) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.18 A, kept. Not enough quality. Peak unassigned. Peak 3623 (0.01, 2.21, 34.10 ppm): 3 chemical-shift based assignments, quality = 0.386, support = 0.682, residual support = 0.02: QG2 ILE 19 - HG2 MET 126 19.01 +/- 7.09 21.591% * 95.4936% (0.39 0.72 0.02) = 95.124% kept QG2 ILE 19 - HG2 GLN 102 8.40 +/- 1.91 64.473% * 0.8485% (0.12 0.02 0.02) = 2.524% kept QG2 ILE 19 - HG3 MET 126 18.99 +/- 6.72 13.937% * 3.6579% (0.53 0.02 0.02) = 2.352% kept Distance limit 5.50 A violated in 13 structures by 2.42 A, kept. Peak 3624 (0.02, 2.28, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3625 (7.53, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3626 (8.25, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3627 (3.68, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3628 (1.67, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3629 (7.76, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3630 (8.47, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3631 (8.85, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3632 (7.79, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3633 (8.82, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3634 (8.60, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.584, support = 5.02, residual support = 27.9: O HN LYS+ 20 - HB2 LYS+ 20 2.97 +/- 0.60 47.801% * 44.4652% (0.52 10.0 4.94 27.92) = 53.700% kept O HN LYS+ 20 - HB3 LYS+ 20 3.40 +/- 0.54 33.071% * 55.4071% (0.65 10.0 5.11 27.92) = 46.294% kept HN SER 85 - HB3 LYS+ 20 12.61 +/- 3.46 7.099% * 0.0114% (0.13 1.0 0.02 0.02) = 0.002% HN SER 85 - HB2 LYS+ 20 12.09 +/- 3.29 6.067% * 0.0091% (0.11 1.0 0.02 0.02) = 0.001% HN VAL 73 - HB3 LYS+ 20 10.13 +/- 2.21 1.594% * 0.0143% (0.17 1.0 0.02 0.02) = 0.001% HN THR 39 - HB3 LYS+ 20 13.15 +/- 2.92 0.918% * 0.0236% (0.28 1.0 0.02 0.02) = 0.001% HN VAL 73 - HB2 LYS+ 20 9.62 +/- 2.12 1.795% * 0.0115% (0.14 1.0 0.02 0.02) = 0.001% HN THR 39 - HB2 LYS+ 20 13.09 +/- 3.08 1.033% * 0.0189% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB3 LYS+ 20 16.58 +/- 2.05 0.294% * 0.0215% (0.25 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB2 LYS+ 20 16.03 +/- 1.81 0.328% * 0.0173% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3635 (4.96, 1.37, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3636 (3.48, 1.37, 36.77 ppm): 14 chemical-shift based assignments, quality = 0.553, support = 3.73, residual support = 13.1: T HD3 PRO 31 - HB3 LYS+ 20 4.69 +/- 1.64 19.276% * 48.4501% (0.61 10.00 3.72 13.72) = 48.524% kept T HD3 PRO 31 - HB2 LYS+ 20 4.44 +/- 1.52 21.312% * 41.2865% (0.52 10.00 3.92 13.72) = 45.718% kept HA1 GLY 30 - HB3 LYS+ 20 5.78 +/- 2.21 14.363% * 3.7155% (0.37 1.00 2.53 2.59) = 2.773% kept HA1 GLY 30 - HB2 LYS+ 20 5.70 +/- 1.92 11.701% * 2.7590% (0.32 1.00 2.20 2.59) = 1.677% kept HA ASN 89 - HB3 LYS+ 20 10.23 +/- 3.29 7.150% * 1.9465% (0.29 1.00 1.67 2.30) = 0.723% kept HA ASN 89 - HB2 LYS+ 20 9.82 +/- 2.96 6.535% * 1.6605% (0.25 1.00 1.67 2.30) = 0.564% kept HA ILE 48 - HB3 LYS+ 20 9.65 +/- 2.73 8.368% * 0.0167% (0.21 1.00 0.02 0.02) = 0.007% HA1 GLY 71 - HB2 LYS+ 20 10.78 +/- 2.33 2.043% * 0.0398% (0.50 1.00 0.02 0.02) = 0.004% HA1 GLY 71 - HB3 LYS+ 20 11.22 +/- 2.37 1.513% * 0.0467% (0.59 1.00 0.02 0.02) = 0.004% HB3 SER 69 - HB3 LYS+ 20 10.36 +/- 1.75 2.292% * 0.0139% (0.18 1.00 0.02 0.02) = 0.002% HA ILE 48 - HB2 LYS+ 20 10.24 +/- 2.51 2.009% * 0.0142% (0.18 1.00 0.02 0.02) = 0.001% HB3 SER 69 - HB2 LYS+ 20 10.26 +/- 1.43 2.049% * 0.0119% (0.15 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB3 LYS+ 20 15.06 +/- 2.45 0.662% * 0.0210% (0.26 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB2 LYS+ 20 14.50 +/- 2.12 0.726% * 0.0179% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3637 (1.95, 1.37, 36.77 ppm): 22 chemical-shift based assignments, quality = 0.524, support = 2.13, residual support = 8.74: HG3 PRO 31 - HB2 LYS+ 20 4.88 +/- 2.03 18.647% * 13.4136% (0.59 1.00 2.88 13.72) = 36.620% kept HG3 PRO 31 - HB3 LYS+ 20 5.12 +/- 1.88 16.098% * 11.1725% (0.70 1.00 2.04 13.72) = 26.332% kept T HB2 PRO 116 - HB3 LYS+ 20 12.50 +/- 3.53 2.994% * 35.9027% (0.40 10.00 1.15 0.26) = 15.737% kept HB ILE 29 - HB3 LYS+ 20 5.65 +/- 1.62 16.041% * 3.7923% (0.22 1.00 2.23 0.33) = 8.906% kept T HB2 PRO 116 - HB2 LYS+ 20 12.45 +/- 3.63 1.628% * 24.3675% (0.34 10.00 0.92 0.26) = 5.810% kept HB ILE 29 - HB2 LYS+ 20 6.11 +/- 1.43 8.724% * 3.2956% (0.18 1.00 2.27 0.33) = 4.209% kept HG3 PRO 116 - HB3 LYS+ 20 11.84 +/- 2.91 1.872% * 2.3177% (0.65 1.00 0.45 0.26) = 0.635% kept HB2 GLU- 75 - HB2 LYS+ 20 10.20 +/- 2.57 5.897% * 0.6517% (0.52 1.00 0.16 0.10) = 0.563% kept HG3 PRO 116 - HB2 LYS+ 20 11.76 +/- 2.91 1.566% * 1.8075% (0.55 1.00 0.42 0.26) = 0.414% kept HB2 GLU- 75 - HB3 LYS+ 20 10.52 +/- 2.40 2.707% * 0.7051% (0.61 1.00 0.15 0.10) = 0.279% kept T HB3 LYS+ 55 - HB3 LYS+ 20 15.02 +/- 3.48 1.266% * 1.0818% (0.69 10.00 0.02 0.02) = 0.201% kept T HB3 LYS+ 55 - HB2 LYS+ 20 15.46 +/- 3.52 1.028% * 0.9219% (0.59 10.00 0.02 0.02) = 0.139% kept HB VAL 122 - HB3 LYS+ 20 18.18 +/- 5.95 2.698% * 0.0922% (0.59 1.00 0.02 0.02) = 0.036% HB VAL 122 - HB2 LYS+ 20 17.91 +/- 6.07 2.961% * 0.0786% (0.50 1.00 0.02 0.02) = 0.034% HG3 PRO 104 - HB2 LYS+ 20 9.39 +/- 3.33 7.636% * 0.0290% (0.18 1.00 0.02 0.02) = 0.032% HG3 PRO 104 - HB3 LYS+ 20 9.86 +/- 3.59 5.037% * 0.0341% (0.22 1.00 0.02 0.02) = 0.025% HG2 PRO 112 - HB3 LYS+ 20 14.92 +/- 2.75 0.764% * 0.0714% (0.45 1.00 0.02 0.02) = 0.008% HG2 PRO 112 - HB2 LYS+ 20 14.68 +/- 2.86 0.778% * 0.0608% (0.39 1.00 0.02 0.02) = 0.007% HB3 GLU- 109 - HB3 LYS+ 20 18.21 +/- 2.93 0.428% * 0.0884% (0.56 1.00 0.02 0.02) = 0.006% HB3 GLU- 109 - HB2 LYS+ 20 17.91 +/- 2.66 0.403% * 0.0753% (0.48 1.00 0.02 0.02) = 0.004% HB3 PRO 35 - HB3 LYS+ 20 16.44 +/- 1.33 0.399% * 0.0218% (0.14 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HB2 LYS+ 20 16.14 +/- 1.27 0.430% * 0.0186% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3638 (2.73, 1.37, 36.77 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 2.21, residual support = 25.2: HE3 LYS+ 20 - HB3 LYS+ 20 3.80 +/- 1.06 35.645% * 30.7645% (0.54 2.55 27.92) = 46.918% kept HE3 LYS+ 20 - HB2 LYS+ 20 3.66 +/- 0.92 37.678% * 21.2097% (0.46 2.06 27.92) = 34.191% kept HB3 PHE 21 - HB3 LYS+ 20 6.38 +/- 0.76 11.098% * 23.1220% (0.67 1.55 13.66) = 10.979% kept HB3 PHE 21 - HB2 LYS+ 20 6.81 +/- 0.71 7.963% * 22.7392% (0.57 1.79 13.66) = 7.747% kept HB3 ASP- 115 - HB3 LYS+ 20 13.13 +/- 4.14 1.651% * 1.3348% (0.70 0.08 0.02) = 0.094% HA1 GLY 58 - HB3 LYS+ 20 12.99 +/- 2.98 2.450% * 0.3027% (0.67 0.02 0.02) = 0.032% HA1 GLY 58 - HB2 LYS+ 20 13.55 +/- 3.24 1.897% * 0.2580% (0.57 0.02 0.02) = 0.021% HB3 ASP- 115 - HB2 LYS+ 20 13.25 +/- 4.11 1.618% * 0.2692% (0.60 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3639 (1.14, 1.89, 37.09 ppm): 6 chemical-shift based assignments, quality = 0.549, support = 2.52, residual support = 6.49: HG LEU 74 - HG2 GLU- 18 7.91 +/- 2.93 25.345% * 51.3188% (0.56 3.13 9.11) = 57.016% kept QB ALA 33 - HG2 GLU- 18 8.47 +/- 3.62 20.173% * 33.9739% (0.54 2.14 4.02) = 30.043% kept HG3 LYS+ 32 - HG2 GLU- 18 9.44 +/- 4.05 20.110% * 13.1386% (0.54 0.83 0.70) = 11.582% kept QG2 THR 96 - HG2 GLU- 18 8.38 +/- 3.64 24.701% * 1.1920% (0.30 0.14 0.60) = 1.291% kept HD3 LYS+ 111 - HG2 GLU- 18 17.82 +/- 3.43 3.642% * 0.2947% (0.50 0.02 0.02) = 0.047% HG3 PRO 59 - HG2 GLU- 18 16.89 +/- 5.52 6.028% * 0.0819% (0.14 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 3 structures by 0.44 A, kept. Peak 3640 (0.84, 1.89, 37.09 ppm): 13 chemical-shift based assignments, quality = 0.293, support = 2.15, residual support = 19.9: QD2 LEU 17 - HG2 GLU- 18 5.43 +/- 1.61 17.722% * 22.6486% (0.25 1.00 2.83 46.90) = 35.850% kept QG1 VAL 94 - HG2 GLU- 18 6.35 +/- 2.20 14.773% * 17.7542% (0.39 1.00 1.45 4.62) = 23.425% kept HG LEU 74 - HG2 GLU- 18 7.91 +/- 2.93 11.336% * 21.5763% (0.22 1.00 3.13 9.11) = 21.846% kept QD2 LEU 90 - HG2 GLU- 18 8.20 +/- 2.94 10.020% * 7.5123% (0.19 1.00 1.24 0.02) = 6.723% kept T QD1 ILE 29 - HG2 GLU- 18 9.82 +/- 2.52 3.751% * 17.9800% (0.55 10.00 0.10 0.02) = 6.024% kept HG2 LYS+ 113 - HG2 GLU- 18 13.63 +/- 5.41 7.061% * 4.5607% (0.43 1.00 0.33 1.11) = 2.876% kept QD1 LEU 90 - HG2 GLU- 18 8.48 +/- 2.83 7.013% * 2.6463% (0.11 1.00 0.75 0.02) = 1.657% kept HG3 LYS+ 113 - HG2 GLU- 18 13.91 +/- 5.37 3.196% * 3.3786% (0.32 1.00 0.33 1.11) = 0.964% kept HB ILE 101 - HG2 GLU- 18 9.96 +/- 3.21 3.066% * 1.2826% (0.30 1.00 0.14 1.53) = 0.351% kept HG3 LYS+ 117 - HG2 GLU- 18 14.58 +/- 5.56 6.764% * 0.2449% (0.39 1.00 0.02 0.02) = 0.148% kept HG2 LYS+ 117 - HG2 GLU- 18 14.69 +/- 5.26 2.541% * 0.2979% (0.47 1.00 0.02 0.02) = 0.068% QG2 ILE 100 - HG2 GLU- 18 8.99 +/- 3.10 7.816% * 0.0625% (0.10 1.00 0.02 0.02) = 0.044% QD2 LEU 67 - HG2 GLU- 18 10.06 +/- 2.41 4.941% * 0.0550% (0.09 1.00 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3641 (0.68, 1.89, 37.09 ppm): 6 chemical-shift based assignments, quality = 0.479, support = 2.26, residual support = 4.87: QG2 VAL 94 - HG2 GLU- 18 6.15 +/- 2.32 31.698% * 32.6319% (0.49 2.19 4.62) = 37.024% kept QD1 ILE 19 - HG2 GLU- 18 5.62 +/- 1.39 29.632% * 31.8788% (0.45 2.32 5.03) = 33.812% kept HG12 ILE 19 - HG2 GLU- 18 6.24 +/- 1.74 23.253% * 34.9501% (0.50 2.27 5.03) = 29.089% kept HG2 PRO 59 - HG2 GLU- 18 17.05 +/- 5.41 7.645% * 0.1058% (0.17 0.02 0.02) = 0.029% HG LEU 67 - HG2 GLU- 18 12.79 +/- 2.54 6.009% * 0.1169% (0.19 0.02 0.02) = 0.025% QG1 VAL 62 - HG2 GLU- 18 15.76 +/- 2.81 1.763% * 0.3165% (0.52 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3642 (0.39, 2.13, 36.88 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 0.871, residual support = 0.509: QD1 ILE 48 - HG3 GLU- 56 8.35 +/- 2.80 50.278% * 72.2153% (0.44 0.87 0.51) = 84.446% kept HG13 ILE 48 - HG3 GLU- 56 10.77 +/- 3.31 23.962% * 26.1321% (0.15 0.91 0.51) = 14.563% kept HG12 ILE 48 - HG3 GLU- 56 10.52 +/- 3.06 25.760% * 1.6526% (0.44 0.02 0.51) = 0.990% kept Distance limit 5.50 A violated in 12 structures by 2.56 A, kept. Peak 3643 (4.23, 2.13, 36.90 ppm): 15 chemical-shift based assignments, quality = 0.107, support = 2.79, residual support = 8.89: O HA GLU- 56 - HG3 GLU- 56 3.50 +/- 0.36 54.541% * 69.5164% (0.09 10.0 2.92 9.42) = 94.337% kept HA PRO 59 - HG3 GLU- 56 7.71 +/- 1.47 8.386% * 8.9678% (0.26 1.0 0.90 0.02) = 1.871% kept HA GLU- 54 - HG3 GLU- 56 7.41 +/- 1.29 9.727% * 5.6645% (0.44 1.0 0.33 0.33) = 1.371% kept HA SER 49 - HG3 GLU- 56 10.04 +/- 3.53 7.680% * 7.1129% (0.46 1.0 0.41 0.02) = 1.359% kept HB3 SER 49 - HG3 GLU- 56 10.70 +/- 3.65 6.298% * 5.7464% (0.37 1.0 0.41 0.02) = 0.900% kept HA ASN 89 - HG3 GLU- 56 19.08 +/- 6.26 3.431% * 1.3728% (0.43 1.0 0.08 0.02) = 0.117% kept HA LYS+ 110 - HG3 GLU- 56 22.84 +/- 6.75 1.761% * 0.2934% (0.38 1.0 0.02 0.02) = 0.013% HA GLU- 109 - HG3 GLU- 56 23.82 +/- 7.39 2.263% * 0.1318% (0.17 1.0 0.02 0.02) = 0.007% HA ALA 42 - HG3 GLU- 56 16.21 +/- 3.53 0.886% * 0.3047% (0.40 1.0 0.02 0.02) = 0.007% HA GLU- 18 - HG3 GLU- 56 17.98 +/- 4.81 0.697% * 0.3505% (0.46 1.0 0.02 0.02) = 0.006% HA LYS+ 108 - HG3 GLU- 56 24.93 +/- 7.73 0.989% * 0.1848% (0.24 1.0 0.02 0.02) = 0.005% HA2 GLY 114 - HG3 GLU- 56 16.85 +/- 4.24 1.011% * 0.0977% (0.13 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HG3 GLU- 56 13.92 +/- 3.42 1.560% * 0.0579% (0.08 1.0 0.02 0.02) = 0.002% HA VAL 73 - HG3 GLU- 56 20.84 +/- 4.42 0.484% * 0.1368% (0.18 1.0 0.02 0.02) = 0.002% HA ASP- 82 - HG3 GLU- 56 25.22 +/- 6.35 0.285% * 0.0615% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3644 (4.23, 2.46, 36.90 ppm): 30 chemical-shift based assignments, quality = 0.447, support = 2.32, residual support = 5.88: T HA ALA 42 - HG3 GLU- 45 6.06 +/- 2.81 14.747% * 48.5678% (0.52 10.00 2.16 5.27) = 60.391% kept T HA ALA 42 - HG2 GLU- 45 6.10 +/- 2.55 10.995% * 25.9965% (0.28 10.00 2.45 5.27) = 24.101% kept HA SER 49 - HG3 GLU- 45 7.67 +/- 2.16 7.076% * 8.6812% (0.60 1.00 3.13 6.37) = 5.180% kept HB3 SER 49 - HG3 GLU- 45 7.56 +/- 2.28 8.418% * 4.1840% (0.48 1.00 1.87 6.37) = 2.970% kept HA SER 49 - HG2 GLU- 45 7.74 +/- 2.31 7.319% * 3.9821% (0.32 1.00 2.68 6.37) = 2.458% kept HA LYS+ 44 - HG3 GLU- 45 5.68 +/- 0.92 10.183% * 1.9931% (0.10 1.00 4.32 26.03) = 1.711% kept HB3 SER 49 - HG2 GLU- 45 7.72 +/- 2.31 6.826% * 1.8834% (0.26 1.00 1.57 6.37) = 1.084% kept HA PRO 59 - HG3 GLU- 45 12.21 +/- 3.07 5.402% * 2.1063% (0.34 1.00 1.33 0.02) = 0.959% kept HA LYS+ 44 - HG2 GLU- 45 5.81 +/- 0.84 9.744% * 1.1010% (0.05 1.00 4.46 26.03) = 0.905% kept HA PRO 59 - HG2 GLU- 45 12.05 +/- 2.91 3.402% * 0.4343% (0.18 1.00 0.51 0.02) = 0.125% kept HA VAL 73 - HG3 GLU- 45 15.70 +/- 3.98 1.948% * 0.4306% (0.24 1.00 0.39 0.02) = 0.071% HA GLU- 56 - HG3 GLU- 45 14.49 +/- 3.76 1.072% * 0.1854% (0.12 1.00 0.33 0.02) = 0.017% HA GLU- 54 - HG3 GLU- 45 14.94 +/- 3.99 1.589% * 0.0540% (0.58 1.00 0.02 0.02) = 0.007% HA GLU- 18 - HG3 GLU- 45 13.80 +/- 3.46 1.247% * 0.0559% (0.60 1.00 0.02 0.02) = 0.006% HA GLU- 18 - HG2 GLU- 45 14.17 +/- 3.53 1.096% * 0.0299% (0.32 1.00 0.02 0.02) = 0.003% HA GLU- 54 - HG2 GLU- 45 14.89 +/- 3.97 1.051% * 0.0289% (0.31 1.00 0.02 0.02) = 0.003% HA ASN 89 - HG3 GLU- 45 16.62 +/- 3.66 0.493% * 0.0518% (0.56 1.00 0.02 0.02) = 0.002% HA VAL 73 - HG2 GLU- 45 16.05 +/- 4.06 2.081% * 0.0117% (0.13 1.00 0.02 0.02) = 0.002% HA2 GLY 114 - HG3 GLU- 45 17.23 +/- 5.55 1.079% * 0.0156% (0.17 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - HG3 GLU- 45 22.49 +/- 4.47 0.283% * 0.0468% (0.51 1.00 0.02 0.02) = 0.001% HA ASN 89 - HG2 GLU- 45 17.10 +/- 3.61 0.443% * 0.0277% (0.30 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HG2 GLU- 45 17.64 +/- 5.31 0.873% * 0.0083% (0.09 1.00 0.02 0.02) = 0.001% HA GLU- 56 - HG2 GLU- 45 14.34 +/- 3.97 1.052% * 0.0059% (0.06 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HG3 GLU- 45 23.70 +/- 5.79 0.210% * 0.0295% (0.32 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - HG2 GLU- 45 22.87 +/- 4.28 0.215% * 0.0250% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 45 23.31 +/- 5.21 0.203% * 0.0210% (0.23 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 45 22.13 +/- 4.96 0.322% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HG2 GLU- 45 23.98 +/- 5.92 0.179% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG2 GLU- 45 23.66 +/- 5.17 0.175% * 0.0112% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG2 GLU- 45 22.55 +/- 4.77 0.274% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3645 (3.87, 2.46, 36.90 ppm): 22 chemical-shift based assignments, quality = 0.333, support = 4.06, residual support = 23.3: HA LYS+ 44 - HG3 GLU- 45 5.68 +/- 0.92 25.350% * 51.2654% (0.41 4.32 26.03) = 59.640% kept HA LYS+ 44 - HG2 GLU- 45 5.81 +/- 0.84 22.633% * 28.3180% (0.22 4.46 26.03) = 29.413% kept HA ILE 48 - HG3 GLU- 45 7.63 +/- 1.60 14.052% * 11.8183% (0.25 1.67 0.80) = 7.621% kept HA ILE 48 - HG2 GLU- 45 7.73 +/- 1.50 13.268% * 5.0712% (0.13 1.34 0.80) = 3.088% kept HA VAL 87 - HG3 GLU- 45 18.32 +/- 5.89 3.422% * 0.3031% (0.52 0.02 0.02) = 0.048% HB3 SER 88 - HG3 GLU- 45 16.91 +/- 4.35 1.927% * 0.2671% (0.46 0.02 0.02) = 0.024% HB2 SER 85 - HG3 GLU- 45 18.15 +/- 4.51 1.318% * 0.3495% (0.61 0.02 0.02) = 0.021% HD2 PRO 116 - HG3 GLU- 45 17.61 +/- 4.72 1.576% * 0.2919% (0.51 0.02 0.02) = 0.021% HA ASN 89 - HG3 GLU- 45 16.62 +/- 3.66 1.406% * 0.3202% (0.55 0.02 0.02) = 0.021% HD2 PRO 86 - HG3 GLU- 45 18.04 +/- 3.93 1.496% * 0.2671% (0.46 0.02 0.02) = 0.018% HA VAL 87 - HG2 GLU- 45 18.80 +/- 5.64 2.219% * 0.1623% (0.28 0.02 0.02) = 0.017% HA ASN 89 - HG2 GLU- 45 17.10 +/- 3.61 1.247% * 0.1714% (0.30 0.02 0.02) = 0.010% HD2 PRO 116 - HG2 GLU- 45 18.03 +/- 4.52 1.336% * 0.1562% (0.27 0.02 0.02) = 0.010% HB3 SER 88 - HG2 GLU- 45 17.32 +/- 4.09 1.410% * 0.1429% (0.25 0.02 0.02) = 0.009% HB2 SER 85 - HG2 GLU- 45 18.66 +/- 4.37 1.036% * 0.1870% (0.32 0.02 0.02) = 0.009% HD3 PRO 86 - HG3 GLU- 45 17.69 +/- 4.14 1.584% * 0.1192% (0.21 0.02 0.02) = 0.009% HD2 PRO 86 - HG2 GLU- 45 18.52 +/- 3.77 1.146% * 0.1429% (0.25 0.02 0.02) = 0.008% HA VAL 125 - HG3 GLU- 45 26.46 +/- 6.39 0.349% * 0.3134% (0.54 0.02 0.02) = 0.005% HD3 PRO 86 - HG2 GLU- 45 18.17 +/- 3.96 1.203% * 0.0638% (0.11 0.02 0.02) = 0.004% HB3 SER 77 - HG3 GLU- 45 20.91 +/- 4.73 0.920% * 0.0660% (0.11 0.02 0.02) = 0.003% HA VAL 125 - HG2 GLU- 45 26.83 +/- 6.81 0.349% * 0.1678% (0.29 0.02 0.02) = 0.003% HB3 SER 77 - HG2 GLU- 45 21.35 +/- 4.69 0.752% * 0.0353% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3646 (0.96, 2.46, 36.90 ppm): 16 chemical-shift based assignments, quality = 0.278, support = 1.43, residual support = 2.3: QG2 VAL 62 - HG3 GLU- 45 6.81 +/- 3.63 14.387% * 17.3140% (0.27 1.83 4.19) = 26.121% kept QG2 ILE 29 - HG3 GLU- 45 7.12 +/- 3.30 15.173% * 11.5288% (0.32 1.04 0.89) = 18.343% kept HG LEU 74 - HG3 GLU- 45 13.47 +/- 4.53 7.277% * 22.3456% (0.45 1.43 1.23) = 17.052% kept QG2 VAL 62 - HG2 GLU- 45 6.77 +/- 3.81 15.957% * 9.6688% (0.15 1.91 4.19) = 16.179% kept QG2 ILE 29 - HG2 GLU- 45 7.51 +/- 2.99 10.420% * 6.4337% (0.17 1.08 0.89) = 7.030% kept HG LEU 74 - HG2 GLU- 45 13.86 +/- 4.54 4.730% * 11.7482% (0.24 1.41 1.23) = 5.827% kept HG12 ILE 68 - HG3 GLU- 45 10.04 +/- 2.86 4.927% * 7.4625% (0.32 0.67 0.02) = 3.856% kept HG12 ILE 68 - HG2 GLU- 45 10.42 +/- 3.14 7.498% * 3.2066% (0.17 0.54 0.02) = 2.521% kept HG12 ILE 29 - HG3 GLU- 45 9.89 +/- 2.82 3.605% * 3.8010% (0.25 0.44 0.89) = 1.437% kept HG12 ILE 29 - HG2 GLU- 45 10.32 +/- 2.55 3.898% * 1.3701% (0.13 0.29 0.89) = 0.560% kept HG3 LYS+ 63 - HG3 GLU- 45 12.38 +/- 3.65 1.605% * 2.9846% (0.39 0.22 0.02) = 0.502% kept QD1 LEU 17 - HG3 GLU- 45 12.56 +/- 3.52 4.110% * 0.7696% (0.09 0.24 0.02) = 0.332% kept HG3 LYS+ 63 - HG2 GLU- 45 12.09 +/- 3.65 1.372% * 0.9626% (0.21 0.13 0.02) = 0.139% kept QD1 LEU 17 - HG2 GLU- 45 12.91 +/- 3.42 2.852% * 0.2904% (0.05 0.17 0.02) = 0.087% QG1 VAL 105 - HG3 GLU- 45 16.96 +/- 3.36 1.207% * 0.0740% (0.11 0.02 0.02) = 0.009% QG1 VAL 105 - HG2 GLU- 45 17.22 +/- 3.50 0.982% * 0.0396% (0.06 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 3647 (2.12, 2.46, 36.90 ppm): 20 chemical-shift based assignments, quality = 0.269, support = 0.728, residual support = 0.464: T HA1 GLY 58 - HG3 GLU- 45 11.46 +/- 3.10 5.693% * 20.1252% (0.13 10.00 0.77 0.32) = 18.870% kept T HG3 GLU- 56 - HG3 GLU- 45 13.70 +/- 4.07 4.719% * 23.3435% (0.42 10.00 0.28 0.02) = 18.145% kept HB3 LEU 43 - HG3 GLU- 45 7.64 +/- 1.34 12.069% * 8.5153% (0.39 1.00 1.08 1.34) = 16.928% kept T HA1 GLY 58 - HG2 GLU- 45 11.43 +/- 3.03 4.869% * 15.9420% (0.07 10.00 1.13 0.32) = 12.785% kept T HG3 GLU- 56 - HG2 GLU- 45 13.55 +/- 4.28 4.457% * 14.9734% (0.22 10.00 0.33 0.02) = 10.991% kept HB3 LEU 43 - HG2 GLU- 45 7.81 +/- 1.43 11.013% * 5.2829% (0.21 1.00 1.25 1.34) = 9.583% kept HB VAL 47 - HG3 GLU- 45 8.11 +/- 1.31 10.363% * 3.9523% (0.44 1.00 0.45 0.02) = 6.746% kept HB VAL 47 - HG2 GLU- 45 8.29 +/- 1.30 8.490% * 2.0217% (0.24 1.00 0.43 0.02) = 2.827% kept HB3 GLU- 75 - HG3 GLU- 45 16.52 +/- 4.71 3.085% * 2.7947% (0.53 1.00 0.26 0.02) = 1.420% kept HB2 ASP- 28 - HG3 GLU- 45 12.57 +/- 3.53 4.337% * 1.2234% (0.44 1.00 0.14 0.02) = 0.874% kept HB3 GLU- 75 - HG2 GLU- 45 16.91 +/- 4.79 2.495% * 0.9077% (0.29 1.00 0.16 0.02) = 0.373% kept HB2 ASP- 28 - HG2 GLU- 45 13.13 +/- 3.30 3.320% * 0.4410% (0.24 1.00 0.09 0.02) = 0.241% kept HB VAL 65 - HG3 GLU- 45 11.20 +/- 3.39 5.147% * 0.0607% (0.15 1.00 0.02 0.02) = 0.051% HB VAL 87 - HG3 GLU- 45 18.07 +/- 5.86 5.739% * 0.0542% (0.13 1.00 0.02 0.02) = 0.051% HB VAL 65 - HG2 GLU- 45 11.03 +/- 3.95 7.073% * 0.0325% (0.08 1.00 0.02 0.02) = 0.038% HG3 GLN 102 - HG3 GLU- 45 15.44 +/- 3.48 1.682% * 0.1281% (0.32 1.00 0.02 0.02) = 0.035% HG3 GLN 102 - HG2 GLU- 45 15.97 +/- 3.55 1.545% * 0.0685% (0.17 1.00 0.02 0.02) = 0.017% HB VAL 87 - HG2 GLU- 45 18.51 +/- 5.53 2.933% * 0.0290% (0.07 1.00 0.02 0.02) = 0.014% HB3 LYS+ 78 - HG3 GLU- 45 22.58 +/- 4.42 0.521% * 0.0677% (0.17 1.00 0.02 0.02) = 0.006% HB3 LYS+ 78 - HG2 GLU- 45 23.01 +/- 4.36 0.451% * 0.0362% (0.09 1.00 0.02 0.02) = 0.003% Distance limit 4.62 A violated in 6 structures by 1.01 A, kept. Peak 3648 (2.46, 2.46, 36.90 ppm): 1 diagonal assignment: HG3 GLU- 45 - HG3 GLU- 45 (0.21) kept Peak 3649 (2.13, 2.13, 36.97 ppm): 1 diagonal assignment: HG3 GLU- 56 - HG3 GLU- 56 (0.15) kept Peak 3650 (4.93, 2.21, 36.97 ppm): 24 chemical-shift based assignments, quality = 0.541, support = 2.12, residual support = 6.1: HA GLN 102 - HG3 GLU- 18 8.28 +/- 4.14 17.125% * 37.3730% (0.68 1.63 2.85) = 43.233% kept HA ALA 33 - HG3 GLU- 18 8.99 +/- 4.12 16.223% * 22.3610% (0.68 0.98 4.02) = 24.505% kept HA ASN 89 - HG3 GLU- 18 7.24 +/- 3.26 18.354% * 19.2094% (0.12 4.73 16.25) = 23.815% kept HA HIS+ 98 - HG3 GLU- 18 10.83 +/- 3.59 6.946% * 13.8429% (0.78 0.52 0.02) = 6.495% kept HA ASN 89 - HG3 GLU- 107 11.69 +/- 2.75 5.347% * 2.1012% (0.07 0.93 0.18) = 0.759% kept HA HIS+ 98 - HG3 GLU- 75 9.49 +/- 3.67 6.894% * 0.7701% (0.16 0.14 0.02) = 0.359% kept HA ASN 89 - HG3 GLU- 75 11.34 +/- 2.76 5.394% * 0.9640% (0.03 1.14 0.12) = 0.351% kept HA GLN 102 - HG3 GLU- 75 9.62 +/- 2.71 7.124% * 0.6525% (0.14 0.14 2.95) = 0.314% kept HA ASN 89 - HG3 GLU- 109 13.00 +/- 3.72 2.793% * 0.1608% (0.05 0.09 0.18) = 0.030% HA GLN 102 - HG3 GLU- 109 13.41 +/- 3.10 2.118% * 0.2044% (0.30 0.02 0.02) = 0.029% HA GLN 102 - HG3 GLU- 107 13.07 +/- 2.47 1.461% * 0.2557% (0.38 0.02 0.02) = 0.025% HA GLN 102 - HG3 GLU- 54 18.05 +/- 6.13 1.136% * 0.2014% (0.30 0.02 0.02) = 0.015% HA ASN 89 - HG2 GLU- 56 19.40 +/- 6.58 2.311% * 0.0670% (0.02 0.08 0.02) = 0.010% HA ALA 33 - HG3 GLU- 75 15.09 +/- 4.23 1.548% * 0.0954% (0.14 0.02 0.02) = 0.010% HA HIS+ 98 - HG3 GLU- 107 20.31 +/- 4.39 0.478% * 0.2947% (0.44 0.02 0.02) = 0.010% HA GLN 102 - HG2 GLU- 56 19.09 +/- 5.27 1.002% * 0.0893% (0.13 0.02 0.02) = 0.006% HA ALA 33 - HG3 GLU- 107 20.43 +/- 3.88 0.331% * 0.2557% (0.38 0.02 0.02) = 0.006% HA HIS+ 98 - HG3 GLU- 54 21.69 +/- 3.66 0.339% * 0.2322% (0.34 0.02 0.02) = 0.005% HA ALA 33 - HG3 GLU- 54 21.42 +/- 3.93 0.341% * 0.2014% (0.30 0.02 0.02) = 0.005% HA HIS+ 98 - HG3 GLU- 109 21.54 +/- 4.14 0.273% * 0.2356% (0.35 0.02 0.02) = 0.004% HA ALA 33 - HG3 GLU- 109 22.88 +/- 4.21 0.251% * 0.2044% (0.30 0.02 0.02) = 0.003% HA HIS+ 98 - HG2 GLU- 56 21.28 +/- 3.69 0.495% * 0.1029% (0.15 0.02 0.02) = 0.003% HA ASN 89 - HG3 GLU- 54 18.62 +/- 6.51 1.365% * 0.0358% (0.05 0.02 0.02) = 0.003% HA ALA 33 - HG2 GLU- 56 20.91 +/- 4.03 0.350% * 0.0893% (0.13 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3651 (4.47, 2.21, 36.97 ppm): 72 chemical-shift based assignments, quality = 0.675, support = 3.02, residual support = 7.58: HA ALA 103 - HG3 GLU- 18 7.76 +/- 3.93 8.625% * 27.8583% (0.85 1.00 2.54 2.98) = 42.652% kept HA ASN 89 - HG3 GLU- 18 7.24 +/- 3.26 6.348% * 33.5684% (0.55 1.00 4.73 16.25) = 37.828% kept HA LYS+ 32 - HG3 GLU- 18 8.89 +/- 4.31 6.791% * 7.4401% (0.84 1.00 0.68 0.70) = 8.969% kept HA VAL 73 - HG3 GLU- 18 8.95 +/- 2.48 1.721% * 7.3560% (0.51 1.00 1.11 0.17) = 2.248% kept T HA VAL 73 - HG3 GLU- 107 14.68 +/- 4.20 2.807% * 3.9360% (0.29 10.00 0.11 0.02) = 1.961% kept HA ASN 89 - HG3 GLU- 107 11.69 +/- 2.75 2.468% * 3.6719% (0.31 1.00 0.93 0.18) = 1.609% kept HA ASN 76 - HG3 GLU- 75 5.15 +/- 1.14 6.486% * 0.9634% (0.07 1.00 1.02 2.41) = 1.109% kept HA VAL 73 - HG3 GLU- 75 7.91 +/- 1.47 1.668% * 3.6922% (0.11 1.00 2.66 1.55) = 1.093% kept HA ILE 101 - HG3 GLU- 18 9.57 +/- 3.53 1.318% * 2.7753% (0.76 1.00 0.28 1.53) = 0.650% kept HA ALA 103 - HG3 GLU- 75 11.12 +/- 2.76 1.744% * 1.1548% (0.18 1.00 0.50 0.02) = 0.357% kept HA VAL 99 - HG3 GLU- 18 11.42 +/- 3.55 3.685% * 0.4884% (0.48 1.00 0.08 0.02) = 0.320% kept HA ILE 101 - HG3 GLU- 75 7.06 +/- 2.20 6.200% * 0.2816% (0.16 1.00 0.14 13.23) = 0.310% kept HA ASN 89 - HG3 GLU- 75 11.34 +/- 2.76 0.996% * 1.6846% (0.11 1.00 1.14 0.12) = 0.298% kept HA PRO 86 - HG3 GLU- 109 12.68 +/- 5.24 5.008% * 0.0949% (0.37 1.00 0.02 0.02) = 0.084% HA PRO 86 - HG3 GLU- 18 11.25 +/- 4.32 2.075% * 0.2125% (0.82 1.00 0.02 0.02) = 0.078% HA ILE 100 - HG3 GLU- 18 10.59 +/- 3.20 1.109% * 0.2033% (0.78 1.00 0.02 0.02) = 0.040% HA ASN 89 - HG3 GLU- 109 13.00 +/- 3.72 0.756% * 0.2810% (0.24 1.00 0.09 0.18) = 0.038% HA LYS+ 32 - HG3 GLU- 75 15.04 +/- 4.35 4.341% * 0.0455% (0.18 1.00 0.02 0.02) = 0.035% HA ASN 89 - HG2 GLU- 56 19.40 +/- 6.58 1.487% * 0.1170% (0.11 1.00 0.08 0.02) = 0.031% HA ALA 103 - HG3 GLU- 109 12.16 +/- 3.51 1.542% * 0.0981% (0.38 1.00 0.02 0.02) = 0.027% HA ALA 103 - HG3 GLU- 107 11.19 +/- 2.70 1.214% * 0.1227% (0.47 1.00 0.02 0.02) = 0.026% HA VAL 99 - HG3 GLU- 75 8.23 +/- 3.62 5.056% * 0.0260% (0.10 1.00 0.02 0.35) = 0.023% T HA VAL 73 - HG3 GLU- 109 17.22 +/- 3.23 0.162% * 0.5935% (0.23 10.00 0.02 0.02) = 0.017% HA ILE 100 - HG3 GLU- 75 8.31 +/- 2.29 2.180% * 0.0424% (0.16 1.00 0.02 0.02) = 0.016% HA PRO 86 - HG3 GLU- 75 13.04 +/- 3.72 2.041% * 0.0443% (0.17 1.00 0.02 0.02) = 0.016% HA GLU- 50 - HG3 GLU- 18 14.86 +/- 4.67 0.513% * 0.1599% (0.62 1.00 0.02 0.18) = 0.015% HA ASN 76 - HG3 GLU- 107 15.87 +/- 5.08 1.531% * 0.0506% (0.19 1.00 0.02 0.02) = 0.014% HA PRO 86 - HG3 GLU- 107 13.16 +/- 4.28 0.521% * 0.1187% (0.46 1.00 0.02 0.02) = 0.011% HA ASN 76 - HG3 GLU- 18 13.03 +/- 3.66 0.649% * 0.0905% (0.35 1.00 0.02 0.02) = 0.010% HA GLU- 50 - HG3 GLU- 54 10.36 +/- 1.72 0.834% * 0.0704% (0.27 1.00 0.02 0.02) = 0.010% T HA VAL 73 - HG3 GLU- 54 21.82 +/- 4.74 0.095% * 0.5849% (0.23 10.00 0.02 0.02) = 0.010% HA SER 77 - HG3 GLU- 75 5.76 +/- 1.36 6.812% * 0.0080% (0.03 1.00 0.02 0.02) = 0.010% HA ILE 101 - HG3 GLU- 107 15.27 +/- 3.08 0.353% * 0.1103% (0.42 1.00 0.02 0.02) = 0.007% HA ALA 103 - HG3 GLU- 54 18.29 +/- 6.98 0.346% * 0.0967% (0.37 1.00 0.02 0.02) = 0.006% HA GLU- 50 - HG2 GLU- 56 10.45 +/- 2.53 0.741% * 0.0312% (0.12 1.00 0.02 0.02) = 0.004% HA ASN 89 - HG3 GLU- 54 18.62 +/- 6.51 0.362% * 0.0625% (0.24 1.00 0.02 0.02) = 0.004% HA ILE 100 - HG3 GLU- 107 17.49 +/- 3.02 0.189% * 0.1136% (0.44 1.00 0.02 0.02) = 0.004% HA SER 77 - HG3 GLU- 107 17.76 +/- 5.85 0.964% * 0.0215% (0.08 1.00 0.02 0.02) = 0.004% HA SER 77 - HG3 GLU- 54 25.60 +/- 7.14 1.214% * 0.0170% (0.07 1.00 0.02 0.02) = 0.004% HA PRO 86 - HG3 GLU- 54 18.57 +/- 5.37 0.208% * 0.0935% (0.36 1.00 0.02 0.02) = 0.003% HA ILE 101 - HG3 GLU- 109 16.11 +/- 3.17 0.206% * 0.0882% (0.34 1.00 0.02 0.02) = 0.003% HA LYS+ 32 - HG3 GLU- 54 19.15 +/- 4.59 0.180% * 0.0961% (0.37 1.00 0.02 0.02) = 0.003% HA CYS 123 - HG3 GLU- 107 17.99 +/- 7.33 0.472% * 0.0307% (0.12 1.00 0.02 0.02) = 0.003% HA CYS 123 - HG3 GLU- 18 17.37 +/- 6.30 0.258% * 0.0549% (0.21 1.00 0.02 0.02) = 0.003% HA ILE 101 - HG3 GLU- 54 19.13 +/- 5.28 0.159% * 0.0869% (0.33 1.00 0.02 0.02) = 0.002% HA LYS+ 32 - HG3 GLU- 107 20.23 +/- 3.92 0.112% * 0.1219% (0.47 1.00 0.02 0.02) = 0.002% HA ALA 103 - HG2 GLU- 56 19.45 +/- 6.23 0.310% * 0.0429% (0.17 1.00 0.02 0.02) = 0.002% HA CYS 123 - HG2 GLU- 56 24.83 +/- 9.04 1.219% * 0.0107% (0.04 1.00 0.02 0.02) = 0.002% HA ILE 100 - HG3 GLU- 109 18.31 +/- 3.16 0.143% * 0.0908% (0.35 1.00 0.02 0.02) = 0.002% HA GLU- 50 - HG3 GLU- 109 21.73 +/- 7.43 0.171% * 0.0714% (0.27 1.00 0.02 0.02) = 0.002% HA ILE 100 - HG3 GLU- 54 19.26 +/- 4.42 0.133% * 0.0895% (0.34 1.00 0.02 0.02) = 0.002% HA CYS 123 - HG3 GLU- 54 23.77 +/- 8.47 0.482% * 0.0242% (0.09 1.00 0.02 0.02) = 0.002% HA SER 77 - HG3 GLU- 18 15.26 +/- 3.92 0.259% * 0.0386% (0.15 1.00 0.02 0.02) = 0.002% HA LYS+ 32 - HG2 GLU- 56 18.38 +/- 4.85 0.226% * 0.0426% (0.16 1.00 0.02 0.02) = 0.002% HA PRO 86 - HG2 GLU- 56 19.76 +/- 5.67 0.225% * 0.0415% (0.16 1.00 0.02 0.02) = 0.002% HA LYS+ 32 - HG3 GLU- 109 22.11 +/- 4.96 0.091% * 0.0975% (0.38 1.00 0.02 0.02) = 0.002% HA CYS 123 - HG3 GLU- 109 18.95 +/- 6.73 0.360% * 0.0245% (0.09 1.00 0.02 0.02) = 0.002% HA VAL 99 - HG3 GLU- 107 19.33 +/- 3.21 0.119% * 0.0696% (0.27 1.00 0.02 0.02) = 0.001% HA ASN 76 - HG3 GLU- 109 17.88 +/- 3.76 0.194% * 0.0404% (0.16 1.00 0.02 0.02) = 0.001% HA GLU- 50 - HG3 GLU- 107 21.75 +/- 6.80 0.085% * 0.0893% (0.34 1.00 0.02 0.02) = 0.001% HA ASN 76 - HG3 GLU- 54 24.24 +/- 6.01 0.180% * 0.0398% (0.15 1.00 0.02 0.02) = 0.001% HA VAL 99 - HG3 GLU- 109 20.25 +/- 3.89 0.098% * 0.0557% (0.21 1.00 0.02 0.02) = 0.001% HA ILE 100 - HG2 GLU- 56 19.51 +/- 4.22 0.124% * 0.0397% (0.15 1.00 0.02 0.02) = 0.001% HA ILE 101 - HG2 GLU- 56 19.78 +/- 4.39 0.122% * 0.0385% (0.15 1.00 0.02 0.02) = 0.001% HA VAL 99 - HG3 GLU- 54 21.00 +/- 3.68 0.082% * 0.0549% (0.21 1.00 0.02 0.02) = 0.001% HA GLU- 50 - HG3 GLU- 75 19.05 +/- 3.20 0.099% * 0.0333% (0.13 1.00 0.02 0.02) = 0.001% HA VAL 73 - HG2 GLU- 56 21.38 +/- 4.57 0.117% * 0.0259% (0.10 1.00 0.02 0.02) = 0.001% HA VAL 99 - HG2 GLU- 56 20.98 +/- 3.73 0.109% * 0.0243% (0.09 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 75 19.63 +/- 7.68 0.226% * 0.0115% (0.04 1.00 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 109 19.71 +/- 4.18 0.149% * 0.0172% (0.07 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG2 GLU- 56 24.59 +/- 5.43 0.068% * 0.0177% (0.07 1.00 0.02 0.02) = 0.000% HA SER 77 - HG2 GLU- 56 26.23 +/- 5.82 0.060% * 0.0075% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3652 (4.93, 1.89, 37.06 ppm): 4 chemical-shift based assignments, quality = 0.454, support = 2.7, residual support = 5.59: HA ALA 33 - HG2 GLU- 18 8.67 +/- 3.94 28.463% * 47.3816% (0.52 2.73 4.02) = 50.561% kept HA GLN 102 - HG2 GLU- 18 8.34 +/- 3.64 25.915% * 26.4994% (0.52 1.53 2.85) = 25.747% kept HA ASN 89 - HG2 GLU- 18 7.21 +/- 3.37 29.090% * 15.9363% (0.09 5.17 16.25) = 17.381% kept HA HIS+ 98 - HG2 GLU- 18 10.35 +/- 3.62 16.532% * 10.1827% (0.60 0.51 0.02) = 6.311% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3653 (4.46, 1.89, 37.06 ppm): 12 chemical-shift based assignments, quality = 0.511, support = 3.19, residual support = 7.99: HA ASN 89 - HG2 GLU- 18 7.21 +/- 3.37 16.634% * 44.3191% (0.43 5.17 16.25) = 44.709% kept HA LYS+ 32 - HG2 GLU- 18 8.41 +/- 4.23 19.605% * 22.5960% (0.62 1.82 0.70) = 26.866% kept HA ALA 103 - HG2 GLU- 18 7.76 +/- 3.73 19.181% * 14.9048% (0.60 1.23 2.98) = 17.338% kept HA VAL 73 - HG2 GLU- 18 8.55 +/- 2.75 11.111% * 14.5846% (0.42 1.72 0.17) = 9.827% kept HA VAL 99 - HG2 GLU- 18 11.13 +/- 3.35 9.515% * 0.9008% (0.55 0.08 0.02) = 0.520% kept HA ILE 101 - HG2 GLU- 18 9.48 +/- 3.07 4.553% * 1.7908% (0.65 0.14 1.53) = 0.495% kept HA PRO 86 - HG2 GLU- 18 11.41 +/- 4.06 8.270% * 0.2568% (0.64 0.02 0.02) = 0.129% kept HA ILE 100 - HG2 GLU- 18 10.26 +/- 2.80 3.642% * 0.2614% (0.65 0.02 0.02) = 0.058% HA GLU- 50 - HG2 GLU- 18 14.59 +/- 4.59 3.008% * 0.2478% (0.62 0.02 0.18) = 0.045% HA ASN 76 - HG2 GLU- 18 12.98 +/- 3.61 2.791% * 0.0518% (0.13 0.02 0.02) = 0.009% HA LYS+ 111 - HG2 GLU- 18 15.46 +/- 3.99 1.109% * 0.0404% (0.10 0.02 0.02) = 0.003% HB THR 24 - HG2 GLU- 18 18.08 +/- 2.69 0.580% * 0.0459% (0.11 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3654 (1.28, 1.59, 36.44 ppm): 5 chemical-shift based assignments, quality = 0.431, support = 3.94, residual support = 42.5: O T HG2 LYS+ 32 - HB3 LYS+ 32 2.85 +/- 0.22 79.299% * 99.7427% (0.43 10.0 10.00 3.94 42.49) = 99.990% kept QG2 THR 46 - HB3 LYS+ 32 10.42 +/- 4.04 16.916% * 0.0300% (0.13 1.0 1.00 0.02 0.13) = 0.006% HG LEU 74 - HB3 LYS+ 32 12.11 +/- 2.30 1.618% * 0.0844% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 74 - HB3 LYS+ 32 13.30 +/- 2.60 1.351% * 0.0903% (0.39 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 55 - HB3 LYS+ 32 17.79 +/- 3.98 0.816% * 0.0526% (0.23 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 3655 (1.13, 1.59, 36.44 ppm): 6 chemical-shift based assignments, quality = 0.457, support = 3.38, residual support = 41.2: O HG3 LYS+ 32 - HB3 LYS+ 32 2.70 +/- 0.24 62.536% * 83.7075% (0.46 10.0 3.36 42.49) = 94.524% kept QB ALA 33 - HB3 LYS+ 32 4.48 +/- 0.72 18.844% * 16.0296% (0.46 1.0 3.83 19.47) = 5.454% kept QG2 THR 96 - HB3 LYS+ 32 9.38 +/- 3.87 14.838% * 0.0684% (0.37 1.0 0.02 0.02) = 0.018% HG LEU 74 - HB3 LYS+ 32 12.11 +/- 2.30 1.026% * 0.0854% (0.47 1.0 0.02 0.02) = 0.002% QG2 THR 61 - HB3 LYS+ 32 12.65 +/- 3.81 2.438% * 0.0237% (0.13 1.0 0.02 0.02) = 0.001% HD3 LYS+ 111 - HB3 LYS+ 32 22.64 +/- 4.72 0.317% * 0.0854% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3656 (4.71, 2.05, 35.94 ppm): 4 chemical-shift based assignments, quality = 0.326, support = 2.61, residual support = 25.5: O HA PRO 31 - HB3 PRO 31 2.65 +/- 0.17 87.524% * 88.9378% (0.33 10.0 2.62 25.72) = 98.942% kept HA2 GLY 30 - HB3 PRO 31 6.02 +/- 0.41 7.889% * 10.1870% (0.39 1.0 1.92 5.27) = 1.021% kept HA ASN 89 - HB3 PRO 31 11.51 +/- 3.62 3.333% * 0.8541% (0.13 1.0 0.49 0.36) = 0.036% HA THR 61 - HB3 PRO 31 11.93 +/- 2.33 1.254% * 0.0211% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3657 (4.47, 2.05, 35.94 ppm): 12 chemical-shift based assignments, quality = 0.335, support = 2.41, residual support = 9.02: HA LYS+ 32 - HB3 PRO 31 4.73 +/- 0.47 38.189% * 81.5126% (0.34 2.49 9.36) = 96.249% kept HA ASN 89 - HB3 PRO 31 11.51 +/- 3.62 7.367% * 11.7508% (0.25 0.49 0.36) = 2.677% kept HA ASN 76 - HB3 PRO 31 14.84 +/- 3.17 3.979% * 2.7414% (0.25 0.11 0.02) = 0.337% kept HA ILE 100 - HB3 PRO 31 9.92 +/- 2.89 10.960% * 0.5479% (0.28 0.02 0.02) = 0.186% kept HA ILE 101 - HB3 PRO 31 11.01 +/- 2.90 9.779% * 0.5183% (0.27 0.02 0.02) = 0.157% kept HA VAL 73 - HB3 PRO 31 9.73 +/- 2.84 9.029% * 0.4281% (0.22 0.02 0.45) = 0.120% kept HA ALA 103 - HB3 PRO 31 11.73 +/- 3.24 5.656% * 0.6767% (0.35 0.02 0.02) = 0.118% kept HA GLU- 50 - HB3 PRO 31 12.32 +/- 2.56 3.077% * 0.3673% (0.19 0.02 0.02) = 0.035% HA VAL 99 - HB3 PRO 31 10.63 +/- 2.19 4.353% * 0.2574% (0.13 0.02 0.23) = 0.035% HA PRO 86 - HB3 PRO 31 15.07 +/- 3.67 1.836% * 0.6042% (0.31 0.02 0.02) = 0.034% HA CYS 123 - HB3 PRO 31 20.80 +/- 6.64 2.795% * 0.3383% (0.17 0.02 0.02) = 0.029% HA SER 77 - HB3 PRO 31 16.62 +/- 3.23 2.980% * 0.2574% (0.13 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3658 (3.53, 2.05, 35.94 ppm): 2 chemical-shift based assignments, quality = 0.202, support = 0.573, residual support = 0.664: HA ILE 48 - HB3 PRO 31 10.39 +/- 2.48 53.632% * 57.8620% (0.21 0.63 0.85) = 61.364% kept HA ASN 89 - HB3 PRO 31 11.51 +/- 3.62 46.368% * 42.1380% (0.19 0.49 0.36) = 38.636% kept Distance limit 5.50 A violated in 14 structures by 3.41 A, kept. Peak 3659 (4.73, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3660 (3.49, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3661 (1.78, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3662 (1.78, 2.04, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.506, support = 4.26, residual support = 25.3: O HG2 PRO 31 - HB3 PRO 31 2.49 +/- 0.26 70.947% * 80.4667% (0.51 10.0 1.00 4.33 25.72) = 98.239% kept T HB3 GLU- 18 - HB3 PRO 31 8.45 +/- 2.20 5.427% * 18.6380% (0.53 1.0 10.00 0.44 0.20) = 1.741% kept HB VAL 94 - HB3 PRO 31 10.11 +/- 3.28 16.146% * 0.0306% (0.19 1.0 1.00 0.02 0.02) = 0.009% T HB2 ARG+ 84 - HB3 PRO 31 16.41 +/- 4.32 0.858% * 0.4023% (0.25 1.0 10.00 0.02 0.02) = 0.006% HB3 LYS+ 44 - HB3 PRO 31 9.77 +/- 2.06 2.191% * 0.0337% (0.21 1.0 1.00 0.02 1.20) = 0.001% HB3 LYS+ 63 - HB3 PRO 31 15.37 +/- 2.78 0.884% * 0.0686% (0.43 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 117 - HB3 PRO 31 15.95 +/- 5.27 1.055% * 0.0508% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 116 - HB3 PRO 31 15.63 +/- 3.46 0.544% * 0.0828% (0.52 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HB3 PRO 31 16.56 +/- 5.35 0.860% * 0.0437% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - HB3 PRO 31 17.68 +/- 2.59 0.351% * 0.0849% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 113 - HB3 PRO 31 16.46 +/- 3.00 0.546% * 0.0508% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 PRO 31 21.02 +/- 4.19 0.192% * 0.0472% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3663 (1.36, 2.04, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.427, support = 2.87, residual support = 9.25: HG13 ILE 19 - HB3 PRO 31 5.07 +/- 1.82 28.184% * 25.5929% (0.53 2.19 3.64) = 41.931% kept HB3 LYS+ 20 - HB3 PRO 31 6.29 +/- 1.92 14.238% * 34.5404% (0.41 3.85 13.72) = 28.587% kept HB2 LYS+ 20 - HB3 PRO 31 6.03 +/- 1.79 16.186% * 18.9524% (0.23 3.73 13.72) = 17.833% kept HG3 LYS+ 20 - HB3 PRO 31 7.07 +/- 1.85 10.190% * 16.6350% (0.41 1.86 13.72) = 9.854% kept HB2 LEU 17 - HB3 PRO 31 9.30 +/- 2.52 8.532% * 1.9739% (0.25 0.36 0.02) = 0.979% kept HG LEU 74 - HB3 PRO 31 8.64 +/- 2.58 7.377% * 1.5309% (0.30 0.23 0.02) = 0.657% kept QB ALA 91 - HB3 PRO 31 10.78 +/- 2.91 4.589% * 0.2464% (0.56 0.02 0.02) = 0.066% QG2 THR 39 - HB3 PRO 31 9.61 +/- 3.29 7.195% * 0.1202% (0.27 0.02 0.02) = 0.050% HG3 ARG+ 22 - HB3 PRO 31 12.43 +/- 2.10 2.151% * 0.2383% (0.54 0.02 0.02) = 0.030% HG2 LYS+ 78 - HB3 PRO 31 18.89 +/- 3.69 1.357% * 0.1696% (0.39 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3664 (1.36, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3665 (0.69, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3666 (0.70, 2.04, 35.72 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 1.76, residual support = 2.97: QD1 ILE 19 - HB3 PRO 31 3.93 +/- 1.85 33.386% * 30.5930% (0.45 1.83 3.64) = 55.998% kept HG12 ILE 19 - HB3 PRO 31 5.58 +/- 2.00 11.627% * 35.3615% (0.39 2.47 3.64) = 22.542% kept HG LEU 67 - HB3 PRO 31 7.87 +/- 2.17 13.629% * 19.3847% (0.56 0.94 0.54) = 14.485% kept QG2 ILE 48 - HB3 PRO 31 8.28 +/- 2.41 7.320% * 10.1163% (0.36 0.75 0.85) = 4.060% kept QG2 VAL 94 - HB3 PRO 31 7.97 +/- 2.41 13.482% * 3.6314% (0.41 0.24 0.02) = 2.684% kept QG2 ILE 101 - HB3 PRO 31 9.76 +/- 2.90 8.001% * 0.3187% (0.43 0.02 0.02) = 0.140% kept QG2 VAL 40 - HB3 PRO 31 9.53 +/- 2.60 7.877% * 0.0928% (0.13 0.02 0.02) = 0.040% HG2 PRO 59 - HB3 PRO 31 14.08 +/- 3.73 1.533% * 0.4088% (0.55 0.02 0.02) = 0.034% QG1 VAL 62 - HB3 PRO 31 11.82 +/- 2.30 3.144% * 0.0928% (0.13 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3667 (4.25, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3668 (3.81, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3669 (4.75, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3670 (2.87, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3671 (4.65, 2.33, 39.07 ppm): 5 chemical-shift based assignments, quality = 0.179, support = 3.6, residual support = 70.4: O HA TYR 83 - HB2 TYR 83 2.82 +/- 0.24 83.030% * 99.2842% (0.18 10.0 3.61 70.38) = 99.959% kept HA LYS+ 20 - HB2 TYR 83 14.09 +/- 4.45 11.553% * 0.2137% (0.39 1.0 0.02 0.02) = 0.030% HA LYS+ 120 - HB2 TYR 83 15.58 +/- 5.87 3.178% * 0.2095% (0.38 1.0 0.02 0.02) = 0.008% HA ASN 89 - HB2 TYR 83 10.32 +/- 1.63 2.035% * 0.0882% (0.16 1.0 0.02 0.02) = 0.002% HA ASP- 36 - HB2 TYR 83 22.54 +/- 3.62 0.204% * 0.2044% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3672 (4.65, 3.35, 39.08 ppm): 5 chemical-shift based assignments, quality = 0.134, support = 3.61, residual support = 70.4: O HA TYR 83 - HB3 TYR 83 2.63 +/- 0.25 91.379% * 99.2842% (0.13 10.0 3.61 70.38) = 99.983% kept HA LYS+ 20 - HB3 TYR 83 14.16 +/- 4.49 4.603% * 0.2137% (0.29 1.0 0.02 0.02) = 0.011% HA LYS+ 120 - HB3 TYR 83 15.51 +/- 5.83 1.615% * 0.2095% (0.28 1.0 0.02 0.02) = 0.004% HA ASN 89 - HB3 TYR 83 10.15 +/- 1.70 2.164% * 0.0882% (0.12 1.0 0.02 0.02) = 0.002% HA ASP- 36 - HB3 TYR 83 22.40 +/- 3.23 0.239% * 0.2044% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3673 (3.87, 1.74, 38.63 ppm): 11 chemical-shift based assignments, quality = 0.218, support = 6.45, residual support = 145.0: O T HA ILE 48 - HB ILE 48 2.62 +/- 0.28 66.185% * 87.7312% (0.21 10.0 10.00 6.73 152.94) = 94.803% kept HA LYS+ 44 - HB ILE 48 5.95 +/- 2.57 29.276% * 10.8475% (0.35 1.0 1.00 1.48 0.61) = 5.185% kept HA VAL 87 - HB ILE 48 17.27 +/- 5.68 0.986% * 0.1875% (0.45 1.0 1.00 0.02 0.02) = 0.003% HD2 PRO 116 - HB ILE 48 16.12 +/- 4.09 0.750% * 0.1806% (0.43 1.0 1.00 0.02 0.02) = 0.002% HA ASN 89 - HB ILE 48 15.82 +/- 3.33 0.588% * 0.1981% (0.48 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 85 - HB ILE 48 17.43 +/- 4.51 0.530% * 0.2162% (0.52 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 88 - HB ILE 48 16.06 +/- 3.28 0.475% * 0.1652% (0.40 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 86 - HB ILE 48 17.23 +/- 3.18 0.324% * 0.1652% (0.40 1.0 1.00 0.02 0.02) = 0.001% HA VAL 125 - HB ILE 48 25.73 +/- 7.72 0.225% * 0.1939% (0.47 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 86 - HB ILE 48 16.86 +/- 3.39 0.385% * 0.0737% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB ILE 48 20.84 +/- 3.72 0.276% * 0.0408% (0.10 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 3674 (3.43, 1.74, 38.63 ppm): 8 chemical-shift based assignments, quality = 0.118, support = 6.28, residual support = 137.7: O T HA ILE 48 - HB ILE 48 2.62 +/- 0.28 73.288% * 59.1546% (0.09 10.0 10.00 6.73 152.94) = 88.239% kept HA VAL 62 - HB ILE 48 6.48 +/- 2.20 15.627% * 36.3764% (0.36 1.0 1.00 2.96 23.53) = 11.570% kept T HB2 SER 69 - HB ILE 48 12.19 +/- 2.74 2.465% * 3.5107% (0.51 1.0 10.00 0.02 0.02) = 0.176% kept HB3 TRP 51 - HB ILE 48 8.64 +/- 2.72 6.812% * 0.0485% (0.07 1.0 1.00 0.02 2.17) = 0.007% HA THR 39 - HB ILE 48 13.45 +/- 1.99 0.742% * 0.3550% (0.52 1.0 1.00 0.02 0.02) = 0.005% HA ASN 89 - HB ILE 48 15.82 +/- 3.33 0.721% * 0.1293% (0.19 1.0 1.00 0.02 0.02) = 0.002% HB THR 79 - HB ILE 48 23.75 +/- 3.73 0.148% * 0.3457% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB ILE 48 21.70 +/- 4.32 0.197% * 0.0797% (0.12 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 3675 (0.39, 1.74, 38.76 ppm): 3 chemical-shift based assignments, quality = 0.474, support = 5.66, residual support = 152.9: O T QD1 ILE 48 - HB ILE 48 2.64 +/- 0.49 35.256% * 36.2652% (0.51 10.0 10.00 6.06 152.94) = 38.395% kept O HG12 ILE 48 - HB ILE 48 2.64 +/- 0.23 31.032% * 36.2652% (0.51 10.0 1.00 5.01 152.94) = 33.795% kept O HG13 ILE 48 - HB ILE 48 2.63 +/- 0.30 33.712% * 27.4696% (0.38 10.0 1.00 5.91 152.94) = 27.809% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3676 (7.07, 3.35, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.269, support = 3.71, residual support = 70.4: O T QD TYR 83 - HB3 TYR 83 2.51 +/- 0.16 96.941% * 99.9745% (0.27 10.0 10.00 3.71 70.38) = 99.999% kept QE PHE 21 - HB3 TYR 83 14.29 +/- 5.00 3.059% * 0.0255% (0.07 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3677 (7.68, 3.35, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.269, support = 4.82, residual support = 70.4: O HN TYR 83 - HB3 TYR 83 3.12 +/- 0.76 100.000% *100.0000% (0.27 10.0 4.82 70.38) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3678 (7.68, 2.33, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 4.82, residual support = 70.4: O HN TYR 83 - HB2 TYR 83 2.93 +/- 0.47 100.000% *100.0000% (0.30 10.0 4.82 70.38) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3679 (6.89, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3680 (8.97, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3681 (6.89, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3682 (8.98, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3683 (7.63, 2.62, 40.25 ppm): 2 chemical-shift based assignments, quality = 0.229, support = 3.28, residual support = 24.3: O HN ASP- 25 - HB2 ASP- 25 3.01 +/- 0.56 97.344% * 99.8069% (0.23 10.0 3.28 24.32) = 99.995% kept HD21 ASN 57 - HB2 ASP- 25 14.08 +/- 4.54 2.656% * 0.1931% (0.44 1.0 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3684 (3.11, 2.62, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.114, support = 2.0, residual support = 24.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 96.173% * 97.4387% (0.11 10.0 10.00 2.00 24.32) = 99.981% kept T HA1 GLY 58 - HB2 ASP- 25 12.46 +/- 4.72 0.901% * 1.2565% (0.15 1.0 10.00 0.02 0.02) = 0.012% HE3 LYS+ 117 - HB2 ASP- 25 14.33 +/- 6.53 1.426% * 0.2478% (0.29 1.0 1.00 0.02 0.02) = 0.004% HE3 LYS+ 108 - HB2 ASP- 25 24.33 +/- 6.85 0.414% * 0.2478% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA VAL 47 - HB2 ASP- 25 13.48 +/- 4.41 0.624% * 0.1493% (0.17 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 81 - HB2 ASP- 25 22.42 +/- 5.57 0.216% * 0.3178% (0.37 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 72 - HB2 ASP- 25 22.15 +/- 3.83 0.072% * 0.2655% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB2 ASP- 25 16.78 +/- 3.43 0.175% * 0.0766% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 3685 (2.63, 2.62, 40.25 ppm): 1 diagonal assignment: HB2 ASP- 25 - HB2 ASP- 25 (0.41) kept Peak 3686 (3.11, 3.10, 40.14 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.14) kept Peak 3687 (7.64, 3.10, 40.11 ppm): 2 chemical-shift based assignments, quality = 0.248, support = 0.02, residual support = 0.02: HD21 ASN 57 - HB3 ASP- 25 13.65 +/- 4.23 63.497% * 62.2459% (0.28 0.02 0.02) = 74.146% kept HN TYR 83 - HB3 ASP- 25 19.02 +/- 5.82 36.503% * 37.7541% (0.17 0.02 0.02) = 25.854% kept Distance limit 5.50 A violated in 17 structures by 6.19 A, eliminated. Peak unassigned. Peak 3688 (8.89, 2.64, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.0716, support = 3.08, residual support = 15.6: O HN ASP- 36 - HB3 ASP- 36 3.57 +/- 0.36 97.310% * 99.8843% (0.07 10.0 3.08 15.64) = 99.999% kept HN GLN 102 - HB3 ASP- 36 20.40 +/- 2.90 0.660% * 0.0945% (0.07 1.0 0.02 0.02) = 0.001% HN ILE 68 - HB3 ASP- 36 15.24 +/- 2.61 2.030% * 0.0212% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3689 (8.89, 2.53, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.321, support = 3.08, residual support = 15.6: O HN ASP- 36 - HB2 ASP- 36 2.88 +/- 0.60 62.169% * 76.5553% (0.36 10.0 3.08 15.64) = 85.094% kept O HN ASP- 36 - HB3 ASP- 36 3.57 +/- 0.36 35.735% * 23.3290% (0.11 10.0 3.08 15.64) = 14.905% kept HN GLN 102 - HB2 ASP- 36 20.29 +/- 2.83 0.248% * 0.0724% (0.34 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB2 ASP- 36 15.37 +/- 2.56 0.731% * 0.0163% (0.08 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 20.40 +/- 2.90 0.257% * 0.0221% (0.10 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 36 15.24 +/- 2.61 0.859% * 0.0050% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3690 (7.75, 2.53, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.317, support = 2.87, residual support = 21.0: HN ALA 37 - HB2 ASP- 36 3.56 +/- 0.58 41.887% * 75.2283% (0.39 2.87 20.97) = 71.833% kept HN ALA 37 - HB3 ASP- 36 3.22 +/- 0.76 53.846% * 22.9246% (0.12 2.87 20.97) = 28.140% kept HN ALA 42 - HB2 ASP- 36 12.57 +/- 1.71 1.569% * 0.3701% (0.28 0.02 0.02) = 0.013% HN SER 124 - HB2 ASP- 36 26.31 +/- 8.67 0.353% * 0.4996% (0.38 0.02 0.02) = 0.004% HN ALA 42 - HB3 ASP- 36 12.02 +/- 1.46 1.538% * 0.1128% (0.08 0.02 0.02) = 0.004% HN VAL 125 - HB2 ASP- 36 28.81 +/- 8.62 0.286% * 0.5460% (0.41 0.02 0.02) = 0.004% HN SER 124 - HB3 ASP- 36 26.66 +/- 8.16 0.281% * 0.1522% (0.11 0.02 0.02) = 0.001% HN VAL 125 - HB3 ASP- 36 29.15 +/- 8.11 0.240% * 0.1664% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3691 (7.75, 2.64, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.0789, support = 2.87, residual support = 21.0: HN ALA 37 - HB3 ASP- 36 3.22 +/- 0.76 96.064% * 98.1528% (0.08 2.87 20.97) = 99.978% kept HN ALA 42 - HB3 ASP- 36 12.02 +/- 1.46 2.903% * 0.4829% (0.06 0.02 0.02) = 0.015% HN SER 124 - HB3 ASP- 36 26.66 +/- 8.16 0.560% * 0.6518% (0.08 0.02 0.02) = 0.004% HN VAL 125 - HB3 ASP- 36 29.15 +/- 8.11 0.472% * 0.7124% (0.08 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3692 (8.96, 1.92, 41.19 ppm): 5 chemical-shift based assignments, quality = 0.587, support = 4.3, residual support = 23.9: HN ARG+ 22 - HB ILE 29 4.88 +/- 1.86 35.157% * 58.0850% (0.67 4.40 8.94) = 50.832% kept HN PHE 21 - HB ILE 29 3.66 +/- 1.41 47.975% * 41.0739% (0.50 4.20 39.40) = 49.051% kept HN LEU 17 - HB ILE 29 9.72 +/- 3.14 14.206% * 0.2767% (0.71 0.02 4.02) = 0.098% HN MET 97 - HB ILE 29 12.05 +/- 2.66 1.580% * 0.3269% (0.83 0.02 0.02) = 0.013% HN THR 96 - HB ILE 29 13.93 +/- 2.88 1.082% * 0.2374% (0.61 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3695 (7.97, 1.17, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 3.92, residual support = 28.0: HN LEU 43 - HB ILE 68 5.86 +/- 2.87 60.130% * 88.9571% (0.44 4.19 30.27) = 92.395% kept HN LYS+ 72 - HB ILE 68 6.85 +/- 2.04 39.870% * 11.0429% (0.41 0.56 0.02) = 7.605% kept Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 3696 (7.01, 1.17, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 2.64, residual support = 3.97: QE PHE 21 - HB ILE 68 6.55 +/- 3.44 100.000% *100.0000% (0.11 2.64 3.97) = 100.000% kept Distance limit 5.50 A violated in 10 structures by 2.06 A, kept. Not enough quality. Peak unassigned. Peak 3697 (6.88, 1.17, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.502, support = 0.958, residual support = 3.95: QD PHE 21 - HB ILE 68 6.80 +/- 2.42 50.336% * 63.1170% (0.64 0.75 3.97) = 68.267% kept HZ PHE 21 - HB ILE 68 8.09 +/- 4.00 41.663% * 35.1037% (0.19 1.42 3.97) = 31.427% kept HD21 ASN 119 - HB ILE 68 18.57 +/- 4.65 8.001% * 1.7793% (0.68 0.02 0.02) = 0.306% kept Distance limit 5.50 A violated in 8 structures by 1.40 A, kept. Peak 3698 (7.97, 2.11, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.427, support = 5.4, residual support = 50.1: O HN LEU 43 - HB3 LEU 43 2.79 +/- 0.46 52.026% * 61.0067% (0.48 10.0 5.31 50.11) = 71.122% kept O HN LEU 43 - HB2 LEU 43 3.38 +/- 0.23 33.114% * 38.8996% (0.30 10.0 5.63 50.11) = 28.864% kept HN LYS+ 72 - HB2 LEU 43 9.53 +/- 3.45 10.338% * 0.0365% (0.28 1.0 0.02 0.02) = 0.008% HN LYS+ 72 - HB3 LEU 43 10.11 +/- 3.56 4.522% * 0.0572% (0.45 1.0 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3699 (7.02, 2.11, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.158, support = 2.34, residual support = 9.41: QE PHE 21 - HB3 LEU 43 7.31 +/- 3.24 43.344% * 67.6189% (0.18 2.59 9.41) = 61.502% kept QE PHE 21 - HB2 LEU 43 6.67 +/- 3.05 56.656% * 32.3811% (0.12 1.95 9.41) = 38.498% kept Distance limit 5.50 A violated in 5 structures by 1.38 A, kept. Peak 3700 (6.88, 2.11, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.578, support = 2.26, residual support = 9.4: QD PHE 21 - HB3 LEU 43 7.46 +/- 2.32 21.739% * 59.6856% (0.74 2.58 9.41) = 55.391% kept QD PHE 21 - HB2 LEU 43 6.75 +/- 2.14 28.575% * 27.9633% (0.47 1.90 9.41) = 34.112% kept HZ PHE 21 - HB3 LEU 43 8.56 +/- 4.14 17.841% * 7.0428% (0.13 1.74 9.41) = 5.364% kept HZ PHE 21 - HB2 LEU 43 7.88 +/- 3.97 25.794% * 4.5762% (0.08 1.77 9.41) = 5.039% kept HD21 ASN 119 - HB3 LEU 43 19.81 +/- 4.39 2.928% * 0.4470% (0.71 0.02 0.02) = 0.056% HD21 ASN 119 - HB2 LEU 43 18.98 +/- 4.29 3.123% * 0.2850% (0.45 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 5 structures by 0.90 A, kept. Peak 3701 (9.46, 1.62, 41.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3702 (9.34, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3703 (9.05, 2.64, 41.23 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 2.59, residual support = 8.88: HN THR 79 - HB3 ASP- 82 4.43 +/- 1.67 74.059% * 85.1285% (0.11 2.67 9.20) = 96.516% kept HN LYS+ 66 - HB3 ASP- 82 21.86 +/- 6.75 16.287% * 13.5205% (0.11 0.42 0.02) = 3.371% kept HN GLU- 54 - HB3 ASP- 82 24.77 +/- 6.04 7.628% * 0.8268% (0.14 0.02 0.02) = 0.097% HN GLY 30 - HB3 ASP- 82 18.67 +/- 3.60 2.026% * 0.5243% (0.09 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 1 structures by 0.21 A, kept. Peak 3704 (9.05, 2.17, 41.26 ppm): 4 chemical-shift based assignments, quality = 0.123, support = 2.34, residual support = 8.9: HN THR 79 - HB2 ASP- 82 4.89 +/- 1.52 71.260% * 87.5236% (0.12 2.41 9.20) = 96.653% kept HN LYS+ 66 - HB2 ASP- 82 21.38 +/- 6.66 19.017% * 10.9358% (0.12 0.30 0.02) = 3.223% kept HN GLU- 54 - HB2 ASP- 82 24.45 +/- 6.10 6.380% * 0.9428% (0.16 0.02 0.02) = 0.093% HN GLY 30 - HB2 ASP- 82 18.02 +/- 3.88 3.343% * 0.5978% (0.10 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 0 structures by 0.24 A, kept. Peak 3705 (8.26, 2.72, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.187, support = 2.2, residual support = 15.1: O HN ASP- 115 - HB3 ASP- 115 3.40 +/- 0.37 68.797% * 99.6542% (0.19 10.0 2.20 15.12) = 99.984% kept HN MET 118 - HB3 ASP- 115 8.51 +/- 1.66 12.715% * 0.0413% (0.08 1.0 0.02 0.02) = 0.008% HN ASP- 28 - HB3 ASP- 115 12.40 +/- 5.54 8.712% * 0.0155% (0.03 1.0 0.02 0.02) = 0.002% HN ASN 89 - HB3 ASP- 115 11.56 +/- 2.00 2.572% * 0.0451% (0.08 1.0 0.02 0.11) = 0.002% HN LEU 67 - HB3 ASP- 115 17.63 +/- 4.16 2.199% * 0.0451% (0.08 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 ASP- 115 16.16 +/- 2.85 0.912% * 0.0970% (0.18 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 ASP- 115 16.37 +/- 5.33 2.217% * 0.0224% (0.04 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 ASP- 115 17.35 +/- 2.91 0.932% * 0.0451% (0.08 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 ASP- 115 16.68 +/- 4.22 0.943% * 0.0343% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3706 (8.26, 2.53, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.206, support = 2.2, residual support = 15.1: O HN ASP- 115 - HB2 ASP- 115 3.49 +/- 0.47 65.044% * 99.6542% (0.21 10.0 2.20 15.12) = 99.983% kept HN MET 118 - HB2 ASP- 115 8.03 +/- 1.46 11.251% * 0.0413% (0.09 1.0 0.02 0.02) = 0.007% HN ASP- 28 - HB2 ASP- 115 12.76 +/- 5.24 14.350% * 0.0155% (0.03 1.0 0.02 0.02) = 0.003% HN ASN 89 - HB2 ASP- 115 11.37 +/- 2.10 2.909% * 0.0451% (0.09 1.0 0.02 0.11) = 0.002% HN THR 106 - HB2 ASP- 115 16.01 +/- 3.00 0.952% * 0.0970% (0.20 1.0 0.02 0.02) = 0.001% HN SER 49 - HB2 ASP- 115 16.76 +/- 5.00 2.430% * 0.0224% (0.05 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 ASP- 115 16.97 +/- 3.19 1.047% * 0.0451% (0.09 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB2 ASP- 115 17.95 +/- 4.36 0.990% * 0.0451% (0.09 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB2 ASP- 115 17.08 +/- 4.33 1.027% * 0.0343% (0.07 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3707 (4.86, 2.53, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.104, support = 0.02, residual support = 0.0397: HA ILE 19 - HB2 ASP- 115 14.10 +/- 3.92 31.370% * 26.7017% (0.10 0.02 0.02) = 40.610% kept HA THR 95 - HB2 ASP- 115 19.18 +/- 3.68 11.637% * 47.5845% (0.18 0.02 0.02) = 26.847% kept HA ASN 89 - HB2 ASP- 115 12.17 +/- 2.42 41.338% * 10.4615% (0.04 0.02 0.11) = 20.966% kept HA SER 69 - HB2 ASP- 115 18.30 +/- 3.47 15.655% * 15.2523% (0.06 0.02 0.02) = 11.576% kept Distance limit 5.50 A violated in 18 structures by 5.21 A, eliminated. Peak unassigned. Peak 3708 (4.86, 2.72, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.097, support = 0.02, residual support = 0.0383: HA ILE 19 - HB3 ASP- 115 13.89 +/- 4.08 32.564% * 26.7017% (0.09 0.02 0.02) = 41.147% kept HA THR 95 - HB3 ASP- 115 18.95 +/- 3.95 12.494% * 47.5845% (0.16 0.02 0.02) = 28.135% kept HA ASN 89 - HB3 ASP- 115 12.30 +/- 2.30 39.420% * 10.4615% (0.04 0.02 0.11) = 19.515% kept HA SER 69 - HB3 ASP- 115 18.08 +/- 3.26 15.522% * 15.2523% (0.05 0.02 0.02) = 11.203% kept Distance limit 5.50 A violated in 18 structures by 5.10 A, eliminated. Peak unassigned. Peak 3709 (5.08, 2.60, 42.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3710 (7.33, 3.17, 42.79 ppm): 30 chemical-shift based assignments, quality = 0.587, support = 3.86, residual support = 49.8: O QD PHE 34 - HB3 PHE 34 2.53 +/- 0.19 49.812% * 77.1056% (0.58 10.0 3.93 49.87) = 96.086% kept QE PHE 34 - HB3 PHE 34 4.49 +/- 0.05 9.010% * 12.4497% (0.80 1.0 2.34 49.87) = 2.806% kept HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 4.124% * 9.6276% (0.80 1.0 1.81 49.87) = 0.993% kept HZ2 TRP 51 - HA1 GLY 58 9.10 +/- 4.19 10.647% * 0.3943% (0.07 1.0 0.87 0.34) = 0.105% kept HZ PHE 34 - HE3 LYS+ 72 11.30 +/- 3.51 5.649% * 0.0153% (0.12 1.0 0.02 0.02) = 0.002% QD PHE 34 - HE3 LYS+ 72 9.11 +/- 3.20 6.899% * 0.0111% (0.08 1.0 0.02 0.02) = 0.002% QE PHE 34 - HE3 LYS+ 72 9.52 +/- 3.02 4.545% * 0.0153% (0.12 1.0 0.02 0.02) = 0.002% HN VAL 47 - HB3 PHE 34 12.92 +/- 3.11 0.611% * 0.0687% (0.52 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HB3 PHE 34 18.11 +/- 2.68 0.176% * 0.1062% (0.80 1.0 0.02 0.02) = 0.000% HN VAL 47 - HA1 GLY 58 10.17 +/- 2.63 1.961% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 PHE 34 19.37 +/- 2.56 0.137% * 0.0644% (0.48 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 81 8.83 +/- 1.07 1.415% * 0.0050% (0.04 1.0 0.02 5.54) = 0.000% QE PHE 34 - HA1 GLY 58 13.42 +/- 3.10 0.756% * 0.0090% (0.07 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HA1 GLY 58 14.40 +/- 3.52 0.593% * 0.0090% (0.07 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 72 18.79 +/- 4.51 0.277% * 0.0153% (0.12 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 14.76 +/- 3.16 0.632% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 72 15.36 +/- 3.17 0.391% * 0.0093% (0.07 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 72 16.79 +/- 3.54 0.319% * 0.0099% (0.07 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 81 19.62 +/- 4.76 0.321% * 0.0083% (0.06 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 81 20.29 +/- 4.96 0.326% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 81 21.96 +/- 5.33 0.208% * 0.0083% (0.06 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 17.16 +/- 4.40 0.266% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 108 21.79 +/- 5.94 0.155% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 21.54 +/- 6.01 0.165% * 0.0055% (0.04 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 21.28 +/- 4.16 0.126% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 81 22.67 +/- 3.91 0.090% * 0.0083% (0.06 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 23.75 +/- 4.79 0.097% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 21.80 +/- 4.35 0.119% * 0.0044% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 81 25.58 +/- 5.10 0.092% * 0.0053% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 26.92 +/- 5.34 0.078% * 0.0039% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3711 (8.77, 3.17, 42.79 ppm): 20 chemical-shift based assignments, quality = 0.638, support = 4.05, residual support = 49.8: O HN PHE 34 - HB3 PHE 34 2.82 +/- 0.63 55.884% * 98.7816% (0.64 10.0 4.05 49.87) = 99.934% kept HN VAL 62 - HA1 GLY 58 8.58 +/- 1.92 3.213% * 0.8373% (0.04 1.0 2.63 6.58) = 0.049% HN SER 69 - HB3 PHE 34 8.41 +/- 2.27 4.289% * 0.0798% (0.52 1.0 0.02 0.02) = 0.006% HN THR 95 - HB3 PHE 34 11.31 +/- 2.91 1.973% * 0.1030% (0.67 1.0 0.02 0.02) = 0.004% HN SER 69 - HE3 LYS+ 72 7.53 +/- 2.86 14.871% * 0.0115% (0.07 1.0 0.02 0.58) = 0.003% HN THR 95 - HE3 LYS+ 72 8.70 +/- 3.22 6.862% * 0.0149% (0.10 1.0 0.02 2.62) = 0.002% HN PHE 34 - HE3 LYS+ 72 10.51 +/- 3.53 3.183% * 0.0143% (0.09 1.0 0.02 0.02) = 0.001% HN VAL 62 - HB3 PHE 34 16.63 +/- 2.01 0.391% * 0.0748% (0.48 1.0 0.02 0.02) = 0.001% HN THR 95 - HE3 LYS+ 81 17.74 +/- 4.76 1.826% * 0.0080% (0.05 1.0 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 81 21.25 +/- 4.77 1.878% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% HN SER 69 - HA1 GLY 58 14.05 +/- 3.64 1.554% * 0.0068% (0.04 1.0 0.02 0.02) = 0.000% HN THR 95 - HA1 GLY 58 19.25 +/- 4.36 0.887% * 0.0088% (0.06 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA1 GLY 58 17.65 +/- 3.86 0.604% * 0.0084% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 72 18.41 +/- 3.20 0.458% * 0.0108% (0.07 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 81 22.98 +/- 6.41 0.620% * 0.0077% (0.05 1.0 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 108 19.63 +/- 5.03 0.440% * 0.0058% (0.04 1.0 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 108 22.61 +/- 5.01 0.558% * 0.0045% (0.03 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 108 24.84 +/- 4.81 0.210% * 0.0056% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 81 27.96 +/- 5.36 0.128% * 0.0058% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 108 28.28 +/- 6.15 0.171% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3712 (8.78, 2.60, 42.79 ppm): 8 chemical-shift based assignments, quality = 0.361, support = 4.01, residual support = 49.6: O HN PHE 34 - HB2 PHE 34 3.30 +/- 0.45 65.700% * 96.0098% (0.36 10.0 4.02 49.87) = 99.488% kept HN VAL 62 - HA1 GLY 58 8.58 +/- 1.92 8.477% * 3.3514% (0.10 1.0 2.63 6.58) = 0.448% kept HN SER 69 - HB2 PHE 34 8.45 +/- 2.44 15.510% * 0.1821% (0.69 1.0 0.02 0.02) = 0.045% HN THR 95 - HB2 PHE 34 11.32 +/- 2.75 4.416% * 0.1968% (0.74 1.0 0.02 0.02) = 0.014% HN SER 69 - HA1 GLY 58 14.05 +/- 3.64 1.984% * 0.0763% (0.29 1.0 0.02 0.02) = 0.002% HN PHE 34 - HA1 GLY 58 17.65 +/- 3.86 2.283% * 0.0402% (0.15 1.0 0.02 0.02) = 0.001% HN THR 95 - HA1 GLY 58 19.25 +/- 4.36 1.019% * 0.0825% (0.31 1.0 0.02 0.02) = 0.001% HN VAL 62 - HB2 PHE 34 16.84 +/- 2.01 0.611% * 0.0609% (0.23 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3713 (5.08, 3.17, 42.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3714 (4.79, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3715 (4.79, 1.93, 41.57 ppm): 12 chemical-shift based assignments, quality = 0.354, support = 2.56, residual support = 5.71: HA ASP- 115 - HB2 LEU 23 8.90 +/- 7.00 25.103% * 29.8168% (0.29 2.93 9.73) = 50.034% kept HA LYS+ 113 - HB2 LEU 23 11.54 +/- 6.35 14.127% * 28.1180% (0.47 1.69 1.22) = 26.552% kept HA PRO 116 - HB2 LEU 23 11.05 +/- 4.67 8.884% * 37.5376% (0.37 2.87 2.28) = 22.291% kept HA ASN 89 - HB2 LEU 23 13.68 +/- 3.71 2.879% * 3.3197% (0.13 0.75 1.25) = 0.639% kept HA ASN 89 - HB ILE 29 11.89 +/- 3.15 7.086% * 0.3297% (0.08 0.11 0.02) = 0.156% kept HA GLU- 107 - HB2 LEU 23 18.93 +/- 5.11 8.068% * 0.1614% (0.23 0.02 0.02) = 0.087% HA ASP- 115 - HB ILE 29 11.83 +/- 4.51 8.995% * 0.1328% (0.19 0.02 0.02) = 0.080% HA LYS+ 113 - HB ILE 29 13.05 +/- 4.75 4.065% * 0.2166% (0.31 0.02 0.02) = 0.059% HA PRO 116 - HB ILE 29 13.19 +/- 3.15 4.312% * 0.1704% (0.24 0.02 0.02) = 0.049% HA MET 97 - HB ILE 29 11.84 +/- 3.06 10.975% * 0.0362% (0.05 0.02 0.02) = 0.027% HA MET 97 - HB2 LEU 23 15.80 +/- 2.97 3.797% * 0.0555% (0.08 0.02 0.02) = 0.014% HA GLU- 107 - HB ILE 29 19.03 +/- 3.12 1.709% * 0.1052% (0.15 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 4 structures by 1.48 A, kept. Peak 3717 (2.72, 1.93, 41.57 ppm): 10 chemical-shift based assignments, quality = 0.295, support = 2.62, residual support = 19.8: HB3 PHE 21 - HB ILE 29 4.29 +/- 1.26 32.882% * 22.0853% (0.16 3.66 39.40) = 40.837% kept HB3 ASP- 115 - HB2 LEU 23 9.41 +/- 7.21 16.594% * 32.5758% (0.35 2.49 9.73) = 30.397% kept HA1 GLY 58 - HB2 LEU 23 10.35 +/- 4.43 13.393% * 27.6965% (0.50 1.50 3.37) = 20.859% kept HB3 PHE 21 - HB2 LEU 23 6.65 +/- 1.69 13.928% * 3.8483% (0.25 0.42 0.02) = 3.014% kept HA1 GLY 58 - HB ILE 29 9.71 +/- 2.71 5.928% * 9.0260% (0.32 0.75 1.04) = 3.009% kept HE3 LYS+ 20 - HB ILE 29 7.58 +/- 1.44 7.899% * 3.8824% (0.09 1.12 0.33) = 1.724% kept HE3 LYS+ 20 - HB2 LEU 23 10.60 +/- 2.28 5.268% * 0.4089% (0.14 0.08 0.02) = 0.121% kept HB3 ASP- 115 - HB ILE 29 12.27 +/- 4.68 2.998% * 0.1705% (0.23 0.02 0.02) = 0.029% HE3 LYS+ 120 - HB2 LEU 23 19.44 +/- 4.44 0.634% * 0.1854% (0.25 0.02 0.02) = 0.007% HE3 LYS+ 120 - HB ILE 29 20.63 +/- 3.13 0.476% * 0.1208% (0.16 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3718 (0.28, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3719 (0.28, 1.93, 41.56 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 3.9, residual support = 40.6: O T QD2 LEU 23 - HB2 LEU 23 2.58 +/- 0.36 74.795% * 58.5854% (0.47 10.0 10.00 4.22 47.77) = 80.761% kept T QD2 LEU 23 - HB ILE 29 4.72 +/- 1.24 25.205% * 41.4146% (0.33 1.0 10.00 2.56 10.67) = 19.239% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3720 (0.61, 1.93, 41.56 ppm): 2 chemical-shift based assignments, quality = 0.221, support = 3.04, residual support = 41.5: O T QD1 LEU 23 - HB2 LEU 23 2.69 +/- 0.47 77.774% * 58.5854% (0.23 10.0 10.00 3.06 47.77) = 83.193% kept T QD1 LEU 23 - HB ILE 29 5.11 +/- 1.06 22.226% * 41.4146% (0.16 1.0 10.00 2.96 10.67) = 16.807% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3721 (0.62, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3722 (4.58, 2.66, 41.22 ppm): 3 chemical-shift based assignments, quality = 0.088, support = 0.02, residual support = 0.02: HA ASP- 25 - HB3 ASP- 82 20.65 +/- 5.62 23.668% * 47.2731% (0.12 0.02 0.02) = 36.033% kept HA ASN 89 - HB3 ASP- 82 12.92 +/- 1.95 42.688% * 23.4751% (0.06 0.02 0.02) = 32.273% kept HA LYS+ 72 - HB3 ASP- 82 14.86 +/- 2.87 33.643% * 29.2518% (0.08 0.02 0.02) = 31.694% kept Distance limit 5.50 A violated in 20 structures by 5.66 A, eliminated. Peak unassigned. Peak 3723 (-0.07, 2.10, 41.75 ppm): 4 chemical-shift based assignments, quality = 0.12, support = 4.26, residual support = 49.4: O T QD1 LEU 43 - HB2 LEU 43 2.28 +/- 0.27 49.128% * 38.4753% (0.10 10.0 10.00 4.36 50.11) = 51.258% kept O T QD1 LEU 43 - HB3 LEU 43 2.66 +/- 0.42 35.275% * 49.4032% (0.13 10.0 10.00 4.26 50.11) = 47.257% kept QD1 LEU 74 - HB2 LEU 43 7.80 +/- 2.50 13.243% * 2.4063% (0.48 1.0 1.00 0.26 2.48) = 0.864% kept QD1 LEU 74 - HB3 LEU 43 8.61 +/- 2.52 2.354% * 9.7152% (0.61 1.0 1.00 0.82 2.48) = 0.620% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3724 (2.12, 2.10, 41.75 ppm): 2 diagonal assignments: HB3 LEU 43 - HB3 LEU 43 (0.79) kept HB2 LEU 43 - HB2 LEU 43 (0.11) kept Peak 3725 (3.75, 2.10, 41.75 ppm): 12 chemical-shift based assignments, quality = 0.646, support = 3.35, residual support = 49.8: O HA LEU 43 - HB3 LEU 43 2.65 +/- 0.32 37.778% * 52.9742% (0.73 10.0 2.67 50.11) = 52.626% kept O HA LEU 43 - HB2 LEU 43 2.51 +/- 0.24 43.050% * 41.2563% (0.56 10.0 4.12 50.11) = 46.704% kept HA LYS+ 44 - HB3 LEU 43 5.04 +/- 0.61 5.964% * 2.0743% (0.18 1.0 3.23 8.07) = 0.325% kept HA LYS+ 44 - HB2 LEU 43 4.77 +/- 0.48 6.660% * 1.3620% (0.14 1.0 2.72 8.07) = 0.239% kept HA ILE 48 - HB2 LEU 43 9.04 +/- 2.24 2.164% * 1.1239% (0.67 1.0 0.46 0.02) = 0.064% HA ILE 48 - HB3 LEU 43 9.45 +/- 2.21 1.626% * 0.8976% (0.86 1.0 0.29 0.02) = 0.038% HD3 PRO 104 - HB3 LEU 43 13.20 +/- 2.17 0.395% * 0.0679% (0.93 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB3 LEU 43 13.80 +/- 3.41 0.499% * 0.0530% (0.73 1.0 0.02 0.02) = 0.001% HD3 PRO 104 - HB2 LEU 43 12.25 +/- 1.90 0.492% * 0.0529% (0.72 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB2 LEU 43 13.10 +/- 2.36 0.495% * 0.0423% (0.58 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB2 LEU 43 13.13 +/- 3.03 0.502% * 0.0413% (0.56 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB3 LEU 43 13.98 +/- 2.46 0.373% * 0.0543% (0.74 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3726 (3.48, 2.10, 41.75 ppm): 14 chemical-shift based assignments, quality = 0.613, support = 2.1, residual support = 2.04: HD3 PRO 31 - HB2 LEU 43 6.48 +/- 2.59 12.779% * 25.9688% (0.64 2.74 3.16) = 30.535% kept HD3 PRO 31 - HB3 LEU 43 7.06 +/- 3.19 10.469% * 29.9633% (0.82 2.46 3.16) = 28.863% kept HA1 GLY 30 - HB2 LEU 43 7.22 +/- 3.39 11.016% * 12.0574% (0.39 2.10 0.63) = 12.222% kept HA1 GLY 30 - HB3 LEU 43 7.74 +/- 3.96 12.438% * 10.2593% (0.50 1.39 0.63) = 11.742% kept HB3 SER 69 - HB3 LEU 43 7.95 +/- 3.66 12.674% * 3.5353% (0.24 1.01 0.19) = 4.123% kept HA1 GLY 71 - HB2 LEU 43 10.38 +/- 4.05 7.726% * 5.5697% (0.62 0.61 0.02) = 3.960% kept HA1 GLY 71 - HB3 LEU 43 10.82 +/- 4.15 6.365% * 6.3226% (0.79 0.54 0.02) = 3.703% kept HB3 SER 69 - HB2 LEU 43 7.92 +/- 3.29 10.901% * 3.2313% (0.18 1.19 0.19) = 3.241% kept HA ILE 48 - HB2 LEU 43 9.04 +/- 2.24 7.194% * 1.4992% (0.22 0.46 0.02) = 0.992% kept HA ILE 48 - HB3 LEU 43 9.45 +/- 2.21 5.354% * 1.1973% (0.28 0.29 0.02) = 0.590% kept HA ASN 89 - HB2 LEU 43 13.10 +/- 2.36 1.504% * 0.0913% (0.31 0.02 0.02) = 0.013% HA ASN 89 - HB3 LEU 43 13.98 +/- 2.46 1.022% * 0.1173% (0.40 0.02 0.02) = 0.011% HA VAL 80 - HB3 LEU 43 19.75 +/- 3.20 0.248% * 0.1052% (0.36 0.02 0.02) = 0.002% HA VAL 80 - HB2 LEU 43 18.81 +/- 3.22 0.310% * 0.0820% (0.28 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3727 (3.49, 1.16, 41.79 ppm): 6 chemical-shift based assignments, quality = 0.227, support = 1.56, residual support = 4.72: HB3 SER 69 - HB ILE 68 5.83 +/- 0.40 24.115% * 41.2483% (0.23 2.06 6.36) = 54.760% kept HA1 GLY 30 - HB ILE 68 7.23 +/- 2.98 19.826% * 22.4543% (0.31 0.84 2.26) = 24.509% kept HA ASN 89 - HB ILE 68 11.27 +/- 2.51 6.150% * 24.4330% (0.14 2.03 2.23) = 8.272% kept HD3 PRO 31 - HB ILE 68 6.08 +/- 2.30 24.817% * 5.5001% (0.12 0.53 6.54) = 7.514% kept HA1 GLY 71 - HB ILE 68 7.84 +/- 2.06 18.197% * 4.0628% (0.11 0.43 0.02) = 4.070% kept HA ILE 48 - HB ILE 68 9.93 +/- 2.25 6.896% * 2.3017% (0.11 0.24 0.02) = 0.874% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3728 (3.49, 3.48, 42.75 ppm): 1 diagonal assignment: HA1 GLY 30 - HA1 GLY 30 (0.56) kept Peak 3729 (3.16, 3.16, 43.82 ppm): 2 diagonal assignments: HD3 ARG+ 84 - HD3 ARG+ 84 (0.32) kept HD2 ARG+ 53 - HD2 ARG+ 53 (0.20) kept Peak 3730 (3.71, 3.16, 43.82 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 1.38, residual support = 3.51: HA ASN 89 - HD3 ARG+ 84 9.37 +/- 2.14 19.518% * 92.6240% (0.33 1.49 3.34) = 91.414% kept HD2 PRO 52 - HD2 ARG+ 53 4.56 +/- 1.27 61.043% * 2.5287% (0.06 0.24 5.79) = 7.805% kept HA ILE 48 - HD2 ARG+ 53 11.11 +/- 2.03 7.324% * 1.1959% (0.32 0.02 0.02) = 0.443% kept HA LEU 43 - HD2 ARG+ 53 15.28 +/- 3.73 6.901% * 0.3385% (0.09 0.02 0.02) = 0.118% kept HA ASN 89 - HD2 ARG+ 53 18.16 +/- 4.93 2.074% * 0.9002% (0.24 0.02 0.02) = 0.094% HA ILE 48 - HD3 ARG+ 84 20.55 +/- 3.86 0.978% * 1.6509% (0.44 0.02 0.02) = 0.082% HA LEU 43 - HD3 ARG+ 84 18.57 +/- 3.33 1.295% * 0.4674% (0.12 0.02 0.02) = 0.031% HD2 PRO 52 - HD3 ARG+ 84 22.12 +/- 4.86 0.868% * 0.2944% (0.08 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3731 (2.63, 2.64, 43.40 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.32) kept Peak 3732 (2.63, 2.46, 43.39 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.27) kept Peak 3733 (2.46, 2.46, 43.39 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.23) kept Peak 3734 (2.47, 2.64, 43.40 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.27) kept Peak 3735 (1.63, 2.65, 41.23 ppm): 11 chemical-shift based assignments, quality = 0.145, support = 3.13, residual support = 3.5: HG3 LYS+ 78 - HB3 ASP- 82 5.63 +/- 2.41 33.570% * 67.8310% (0.17 3.08 2.92) = 75.481% kept HG3 ARG+ 84 - HB3 ASP- 82 6.16 +/- 1.38 25.375% * 28.4497% (0.07 3.36 5.42) = 23.929% kept HG12 ILE 101 - HB3 ASP- 82 10.85 +/- 2.92 9.126% * 0.6276% (0.24 0.02 0.02) = 0.190% kept HB ILE 100 - HB3 ASP- 82 13.63 +/- 4.13 8.381% * 0.6276% (0.24 0.02 0.02) = 0.174% kept HB3 MET 97 - HB3 ASP- 82 14.98 +/- 4.42 8.797% * 0.3048% (0.12 0.02 0.02) = 0.089% HB2 LEU 67 - HB3 ASP- 82 20.05 +/- 4.70 1.941% * 0.6276% (0.24 0.02 0.02) = 0.040% HG LEU 23 - HB3 ASP- 82 18.19 +/- 3.96 1.335% * 0.6561% (0.25 0.02 0.02) = 0.029% HB3 LEU 17 - HB3 ASP- 82 15.21 +/- 5.16 5.659% * 0.1191% (0.05 0.02 0.02) = 0.022% HG2 LYS+ 110 - HB3 ASP- 82 17.13 +/- 5.49 2.597% * 0.2098% (0.08 0.02 0.02) = 0.018% HB3 ARG+ 22 - HB3 ASP- 82 17.49 +/- 3.20 1.204% * 0.3577% (0.14 0.02 0.02) = 0.014% HG3 LYS+ 110 - HB3 ASP- 82 17.12 +/- 5.24 2.015% * 0.1890% (0.07 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Not enough quality. Peak unassigned. Peak 3736 (1.64, 2.17, 41.26 ppm): 9 chemical-shift based assignments, quality = 0.15, support = 2.84, residual support = 4.42: HG3 ARG+ 84 - HB2 ASP- 82 5.64 +/- 1.45 27.356% * 59.2912% (0.17 2.97 5.42) = 61.524% kept HG3 LYS+ 78 - HB2 ASP- 82 6.15 +/- 2.37 27.637% * 35.3561% (0.11 2.73 2.92) = 37.064% kept HB ILE 100 - HB2 ASP- 82 13.19 +/- 4.34 9.435% * 2.4842% (0.21 0.10 0.02) = 0.889% kept HB3 MET 97 - HB2 ASP- 82 14.44 +/- 4.63 9.545% * 0.5809% (0.25 0.02 0.02) = 0.210% kept HG12 ILE 101 - HB2 ASP- 82 10.37 +/- 2.78 9.257% * 0.4917% (0.21 0.02 0.02) = 0.173% kept HB3 MET 126 - HB2 ASP- 82 21.38 +/-10.59 12.827% * 0.1173% (0.05 0.02 0.02) = 0.057% HG LEU 23 - HB2 ASP- 82 17.84 +/- 4.36 1.532% * 0.5520% (0.24 0.02 0.02) = 0.032% HB2 LEU 67 - HB2 ASP- 82 19.45 +/- 4.72 1.458% * 0.4917% (0.21 0.02 0.02) = 0.027% HB3 ARG+ 22 - HB2 ASP- 82 17.19 +/- 3.19 0.953% * 0.6349% (0.27 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 3737 (0.28, 2.91, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3738 (0.28, 2.76, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.417, support = 2.37, residual support = 9.73: T QD2 LEU 23 - HB3 ASP- 115 7.24 +/- 5.42 100.000% *100.0000% (0.42 10.00 2.37 9.73) = 100.000% kept Distance limit 5.50 A violated in 7 structures by 2.85 A, kept. Peak 3739 (0.28, 1.93, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.827, support = 4.22, residual support = 47.8: O T QD2 LEU 23 - HB2 LEU 23 2.58 +/- 0.36 100.000% *100.0000% (0.83 10.0 10.00 4.22 47.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3740 (0.28, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3741 (1.93, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3742 (1.75, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3743 (1.93, 1.93, 41.87 ppm): 1 diagonal assignment: HB2 LEU 23 - HB2 LEU 23 (0.78) kept Peak 3744 (1.75, 1.93, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.529, support = 0.834, residual support = 0.96: HB3 GLU- 50 - HB2 LEU 23 9.30 +/- 3.09 24.737% * 67.7026% (0.55 1.01 1.27) = 75.148% kept HB2 ARG+ 84 - HB2 LEU 23 15.43 +/- 5.82 16.109% * 22.4672% (0.61 0.30 0.02) = 16.240% kept HB ILE 48 - HB2 LEU 23 10.05 +/- 3.59 23.100% * 7.1848% (0.19 0.31 0.02) = 7.447% kept HB VAL 94 - HB2 LEU 23 16.49 +/- 3.40 7.405% * 1.7256% (0.70 0.02 0.02) = 0.573% kept HB3 ARG+ 53 - HB2 LEU 23 10.92 +/- 2.26 18.355% * 0.4599% (0.19 0.02 0.02) = 0.379% kept HB3 GLU- 18 - HB2 LEU 23 13.90 +/- 3.03 10.294% * 0.4599% (0.19 0.02 0.02) = 0.212% kept Distance limit 5.50 A violated in 9 structures by 1.24 A, kept. Peak 3745 (0.93, 1.62, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3746 (1.63, 1.62, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3747 (8.30, 2.13, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 3.05, residual support = 37.1: O HN ASP- 28 - HB2 ASP- 28 3.56 +/- 0.34 71.865% * 98.8361% (0.35 10.0 3.06 37.22) = 99.767% kept HN VAL 99 - HB2 ASP- 28 8.80 +/- 2.99 17.598% * 0.9091% (0.31 1.0 0.21 0.02) = 0.225% kept HN ALA 91 - HB2 ASP- 28 15.32 +/- 3.57 1.745% * 0.1361% (0.48 1.0 0.02 0.02) = 0.003% HN ASN 89 - HB2 ASP- 28 13.27 +/- 3.93 4.459% * 0.0464% (0.16 1.0 0.02 0.16) = 0.003% HN GLY 114 - HB2 ASP- 28 13.04 +/- 3.32 2.667% * 0.0303% (0.11 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB2 ASP- 28 13.95 +/- 2.70 1.667% * 0.0420% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3748 (9.31, 2.13, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.424, support = 4.58, residual support = 29.9: HN ILE 29 - HB2 ASP- 28 3.78 +/- 0.40 76.636% * 89.8066% (0.43 4.70 30.89) = 96.655% kept HN LEU 23 - HB2 ASP- 28 6.58 +/- 1.39 23.364% * 10.1934% (0.23 0.98 0.23) = 3.345% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3749 (9.31, 2.39, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 5.94, residual support = 30.2: HN ILE 29 - HB3 ASP- 28 3.54 +/- 0.73 81.029% * 90.6285% (0.43 6.05 30.89) = 97.636% kept HN LEU 23 - HB3 ASP- 28 6.42 +/- 1.36 18.971% * 9.3715% (0.23 1.15 0.23) = 2.364% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3750 (8.51, 1.35, 45.37 ppm): 1 chemical-shift based assignment, quality = 0.0954, support = 6.58, residual support = 46.9: HN GLU- 18 - HB2 LEU 17 3.61 +/- 0.81 100.000% *100.0000% (0.10 6.58 46.90) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3751 (8.52, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3752 (3.97, 3.98, 45.56 ppm): 1 diagonal assignment: HA1 GLY 92 - HA1 GLY 92 (0.28) kept Peak 3753 (7.83, 3.98, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.129, support = 2.49, residual support = 14.3: O HN ALA 93 - HA1 GLY 92 3.37 +/- 0.22 98.952% * 99.4325% (0.13 10.0 2.49 14.30) = 99.997% kept HN LYS+ 63 - HA1 GLY 92 23.01 +/- 3.91 0.426% * 0.3505% (0.46 1.0 0.02 0.02) = 0.002% HN LYS+ 55 - HA1 GLY 92 22.95 +/- 5.87 0.622% * 0.2169% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3754 (7.83, 3.82, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.147, support = 2.49, residual support = 14.3: O HN ALA 93 - HA2 GLY 92 3.27 +/- 0.20 98.850% * 99.4325% (0.15 10.0 2.49 14.30) = 99.997% kept HN LYS+ 63 - HA2 GLY 92 23.71 +/- 4.36 0.490% * 0.3505% (0.52 1.0 0.02 0.02) = 0.002% HN LYS+ 55 - HA2 GLY 92 23.50 +/- 6.03 0.659% * 0.2169% (0.32 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3755 (8.46, 3.82, 45.56 ppm): 6 chemical-shift based assignments, quality = 0.459, support = 2.6, residual support = 10.1: O HN GLY 92 - HA2 GLY 92 2.82 +/- 0.15 83.932% * 99.6262% (0.46 10.0 2.60 10.09) = 99.982% kept HN LYS+ 113 - HA2 GLY 92 15.25 +/- 4.72 6.398% * 0.1138% (0.52 1.0 0.02 0.02) = 0.009% HN GLU- 107 - HA2 GLY 92 11.48 +/- 2.87 2.911% * 0.1138% (0.52 1.0 0.02 0.02) = 0.004% HN LEU 74 - HA2 GLY 92 10.83 +/- 3.73 3.574% * 0.0834% (0.38 1.0 0.02 0.02) = 0.004% HN GLU- 18 - HA2 GLY 92 11.23 +/- 3.11 2.921% * 0.0472% (0.22 1.0 0.02 0.02) = 0.002% HN ARG+ 53 - HA2 GLY 92 23.89 +/- 5.42 0.263% * 0.0155% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3756 (7.97, 3.46, 45.56 ppm): 2 chemical-shift based assignments, quality = 0.319, support = 3.6, residual support = 14.9: O HN LYS+ 72 - HA1 GLY 71 2.59 +/- 0.42 94.854% * 95.1256% (0.32 10.0 3.61 14.93) = 99.723% kept HN LEU 43 - HA1 GLY 71 12.12 +/- 3.70 5.146% * 4.8744% (0.30 1.0 1.09 0.02) = 0.277% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3757 (7.34, 7.34, 45.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3758 (7.15, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3759 (9.51, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3760 (8.26, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3761 (8.87, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3762 (8.26, 1.47, 46.81 ppm): 8 chemical-shift based assignments, quality = 0.189, support = 4.07, residual support = 45.9: O HN LEU 67 - HB3 LEU 67 3.65 +/- 0.38 73.845% * 91.4312% (0.19 10.0 4.08 46.58) = 98.474% kept HN SER 49 - HB3 LEU 67 7.40 +/- 1.75 13.063% * 7.9101% (0.10 1.0 3.27 0.02) = 1.507% kept HN THR 106 - HB3 LEU 67 18.49 +/- 3.37 2.138% * 0.1722% (0.36 1.0 0.02 0.02) = 0.005% HN GLY 58 - HB3 LEU 67 11.67 +/- 2.80 4.869% * 0.0714% (0.15 1.0 0.02 0.02) = 0.005% HN ASP- 115 - HB3 LEU 67 16.06 +/- 3.15 1.274% * 0.1738% (0.36 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - HB3 LEU 67 20.91 +/- 4.36 1.648% * 0.0914% (0.19 1.0 0.02 0.02) = 0.002% HN ASN 89 - HB3 LEU 67 14.68 +/- 3.06 2.243% * 0.0652% (0.14 1.0 0.02 0.02) = 0.002% HN MET 118 - HB3 LEU 67 18.39 +/- 3.58 0.918% * 0.0846% (0.18 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3763 (7.34, 7.34, 48.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3764 (6.89, 6.89, 48.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3765 (3.61, 3.61, 50.61 ppm): 3 chemical-shift based assignments, quality = 0.203, support = 6.9, residual support = 54.9: HA ASN 89 - HD2 PRO 104 2.14 +/- 0.76 95.805% * 99.2063% (0.20 6.90 54.93) = 99.983% kept HD2 PRO 112 - HD2 PRO 104 11.24 +/- 1.98 3.189% * 0.3833% (0.27 0.02 0.02) = 0.013% HA ILE 48 - HD2 PRO 104 16.08 +/- 3.41 1.006% * 0.4104% (0.29 0.02 0.02) = 0.004% Distance limit 3.05 A violated in 0 structures by 0.08 A, kept. Peak 3766 (3.75, 3.75, 50.58 ppm): 1 diagonal assignment: HD3 PRO 104 - HD3 PRO 104 (0.74) kept Peak 3767 (2.27, 3.61, 50.61 ppm): 4 chemical-shift based assignments, quality = 0.149, support = 0.68, residual support = 0.516: HA1 GLY 58 - HD2 PRO 104 17.14 +/- 5.83 13.387% * 94.3054% (0.15 0.75 0.57) = 90.353% kept HB VAL 80 - HD2 PRO 104 12.56 +/- 2.47 20.531% * 3.4192% (0.20 0.02 0.02) = 5.024% kept HB2 PRO 86 - HD2 PRO 104 7.67 +/- 1.60 52.808% * 0.8698% (0.05 0.02 0.02) = 3.287% kept HG2 GLU- 56 - HD2 PRO 104 19.80 +/- 6.37 13.274% * 1.4057% (0.08 0.02 0.02) = 1.335% kept Distance limit 5.50 A violated in 13 structures by 1.84 A, kept. Not enough quality. Peak unassigned. Peak 3768 (1.36, 3.46, 50.99 ppm): 10 chemical-shift based assignments, quality = 0.351, support = 3.17, residual support = 11.9: HB3 LYS+ 20 - HD3 PRO 31 4.69 +/- 1.64 21.248% * 39.9581% (0.40 3.72 13.72) = 40.688% kept HB2 LYS+ 20 - HD3 PRO 31 4.44 +/- 1.52 24.734% * 25.6383% (0.24 3.92 13.72) = 30.391% kept HG13 ILE 19 - HD3 PRO 31 5.83 +/- 1.56 18.098% * 20.8353% (0.45 1.73 3.64) = 18.071% kept HG3 LYS+ 20 - HD3 PRO 31 5.30 +/- 1.67 17.915% * 12.4511% (0.32 1.43 13.72) = 10.690% kept QB ALA 91 - HD3 PRO 31 11.32 +/- 2.36 4.075% * 0.2680% (0.50 0.02 0.02) = 0.052% HG3 ARG+ 22 - HD3 PRO 31 10.09 +/- 1.63 3.137% * 0.2479% (0.46 0.02 0.02) = 0.037% QG2 THR 39 - HD3 PRO 31 10.50 +/- 3.32 4.083% * 0.1520% (0.28 0.02 0.02) = 0.030% HG LEU 74 - HD3 PRO 31 8.47 +/- 2.53 3.655% * 0.1433% (0.27 0.02 0.02) = 0.025% HB2 LEU 17 - HD3 PRO 31 9.41 +/- 2.20 2.730% * 0.1008% (0.19 0.02 0.02) = 0.013% HG2 LYS+ 78 - HD3 PRO 31 18.82 +/- 3.28 0.326% * 0.2052% (0.38 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3769 (1.36, 3.58, 50.95 ppm): 20 chemical-shift based assignments, quality = 0.272, support = 2.29, residual support = 11.2: HB3 LYS+ 20 - HD2 PRO 31 4.78 +/- 1.94 12.689% * 26.4351% (0.31 2.33 13.72) = 32.835% kept HB2 LYS+ 20 - HD2 PRO 31 4.64 +/- 1.88 13.151% * 23.3100% (0.19 3.38 13.72) = 30.007% kept HG13 ILE 19 - HD2 PRO 31 5.79 +/- 1.62 8.984% * 17.9062% (0.35 1.41 3.64) = 15.747% kept HG3 LYS+ 20 - HD2 PRO 31 5.51 +/- 1.68 7.312% * 14.6136% (0.25 1.59 13.72) = 10.460% kept HG LEU 74 - HD2 PRO 104 7.24 +/- 2.89 6.735% * 12.8712% (0.25 1.45 7.06) = 8.485% kept QB ALA 91 - HD2 PRO 104 4.98 +/- 1.14 9.172% * 1.8613% (0.46 0.11 0.02) = 1.671% kept HB3 LYS+ 20 - HD2 PRO 104 9.85 +/- 3.81 6.292% * 0.2672% (0.37 0.02 0.02) = 0.165% kept QB ALA 91 - HD2 PRO 31 11.40 +/- 2.65 4.307% * 0.2831% (0.39 0.02 0.02) = 0.119% kept HB2 LEU 17 - HD2 PRO 104 7.39 +/- 2.85 9.122% * 0.1253% (0.17 0.02 0.02) = 0.112% kept HB2 LYS+ 20 - HD2 PRO 104 9.38 +/- 3.54 5.571% * 0.1624% (0.22 0.02 0.02) = 0.089% HG3 LYS+ 20 - HD2 PRO 104 10.32 +/- 3.62 3.021% * 0.2159% (0.30 0.02 0.02) = 0.064% HG13 ILE 19 - HD2 PRO 104 10.21 +/- 2.68 1.979% * 0.2993% (0.41 0.02 0.02) = 0.058% QG2 THR 39 - HD2 PRO 31 10.60 +/- 3.43 3.561% * 0.1606% (0.22 0.02 0.02) = 0.056% HB2 LEU 17 - HD2 PRO 31 9.40 +/- 2.59 3.809% * 0.1065% (0.15 0.02 0.02) = 0.040% HG3 ARG+ 22 - HD2 PRO 31 10.22 +/- 1.57 0.980% * 0.2619% (0.36 0.02 0.02) = 0.025% HG LEU 74 - HD2 PRO 31 8.69 +/- 2.28 1.529% * 0.1514% (0.21 0.02 0.02) = 0.023% HG3 ARG+ 22 - HD2 PRO 104 13.55 +/- 2.76 0.692% * 0.3081% (0.43 0.02 0.02) = 0.021% HG2 LYS+ 78 - HD2 PRO 104 14.15 +/- 2.27 0.465% * 0.2551% (0.35 0.02 0.02) = 0.012% QG2 THR 39 - HD2 PRO 104 15.33 +/- 2.81 0.508% * 0.1889% (0.26 0.02 0.02) = 0.009% HG2 LYS+ 78 - HD2 PRO 31 19.19 +/- 3.08 0.121% * 0.2169% (0.30 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3770 (2.08, 3.93, 51.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3771 (1.99, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3772 (3.77, 3.45, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.116, support = 1.18, residual support = 1.5: HA ILE 48 - HD3 PRO 31 8.74 +/- 2.51 17.521% * 37.2692% (0.18 0.82 0.85) = 36.198% kept HA LEU 43 - HD3 PRO 31 7.44 +/- 3.09 25.204% * 21.6042% (0.04 2.05 3.16) = 30.185% kept HA ASN 89 - HD3 PRO 31 11.24 +/- 3.38 12.136% * 26.7267% (0.17 0.62 0.36) = 17.980% kept HA LYS+ 44 - HD3 PRO 31 7.77 +/- 2.28 20.499% * 12.9146% (0.05 1.05 1.20) = 14.676% kept HB3 SER 27 - HD3 PRO 31 10.01 +/- 1.86 10.508% * 1.0077% (0.20 0.02 0.02) = 0.587% kept HD3 PRO 104 - HD3 PRO 31 10.50 +/- 3.23 14.132% * 0.4776% (0.09 0.02 0.02) = 0.374% kept Distance limit 5.43 A violated in 3 structures by 0.47 A, kept. Not enough quality. Peak unassigned. Peak 3773 (7.08, 7.08, 50.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3774 (7.33, 7.33, 50.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3775 (7.21, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.151, support = 0.02, residual support = 0.02: HH2 TRP 51 - QD1 ILE 101 9.84 +/- 1.93 63.085% * 40.7736% (0.13 0.02 0.02) = 54.055% kept HN TRP 51 - QD1 ILE 101 12.32 +/- 2.52 36.915% * 59.2264% (0.18 0.02 0.02) = 45.945% kept Distance limit 5.50 A violated in 17 structures by 3.71 A, eliminated. Peak unassigned. Peak 3776 (7.55, 0.55, 10.88 ppm): 3 chemical-shift based assignments, quality = 0.0847, support = 0.02, residual support = 0.02: HD22 ASN 119 - QD1 ILE 101 12.92 +/- 3.96 29.098% * 37.7594% (0.10 0.02 0.02) = 34.365% kept HN ASP- 82 - QD1 ILE 101 9.40 +/- 2.55 43.588% * 24.4811% (0.06 0.02 0.02) = 33.376% kept HN VAL 65 - QD1 ILE 101 13.59 +/- 4.11 27.314% * 37.7594% (0.10 0.02 0.02) = 32.259% kept Distance limit 5.50 A violated in 15 structures by 2.54 A, eliminated. Peak unassigned. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.182, support = 5.84, residual support = 38.8: HN ILE 101 - QD1 ILE 101 1.87 +/- 0.48 97.501% * 99.3681% (0.18 5.84 38.80) = 99.996% kept HN GLU- 56 - QD1 ILE 101 14.99 +/- 3.38 0.382% * 0.3380% (0.18 0.02 0.02) = 0.001% HN PHE 34 - QD1 ILE 101 11.40 +/- 1.54 1.035% * 0.0948% (0.05 0.02 0.02) = 0.001% HN VAL 62 - QD1 ILE 101 13.69 +/- 3.40 0.620% * 0.1529% (0.08 0.02 0.02) = 0.001% HN VAL 40 - QD1 ILE 101 13.29 +/- 2.51 0.461% * 0.0462% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3778 (8.91, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.182, support = 4.55, residual support = 27.8: HN GLN 102 - QD1 ILE 101 4.19 +/- 0.49 97.274% * 99.8905% (0.18 4.55 27.81) = 99.997% kept HN ASP- 36 - QD1 ILE 101 15.11 +/- 1.69 2.726% * 0.1095% (0.05 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3779 (9.10, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.0631, support = 0.02, residual support = 0.02: HN LYS+ 66 - QD1 ILE 101 11.45 +/- 4.34 63.018% * 57.4443% (0.07 0.02 0.02) = 69.699% kept HN GLU- 54 - QD1 ILE 101 15.34 +/- 3.49 36.982% * 42.5557% (0.05 0.02 0.02) = 30.301% kept Distance limit 5.50 A violated in 15 structures by 5.23 A, eliminated. Peak unassigned. Peak 3780 (8.82, 4.39, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 2.1, residual support = 6.19: O HN ASN 57 - HA ASN 57 2.65 +/- 0.24 90.255% * 98.7305% (0.65 10.0 2.10 6.19) = 99.962% kept HN LYS+ 32 - HA ASN 89 12.34 +/- 3.60 2.756% * 1.0056% (0.14 1.0 0.93 0.02) = 0.031% HN LYS+ 60 - HA ASN 57 8.15 +/- 1.34 4.396% * 0.1136% (0.74 1.0 0.02 0.02) = 0.006% HN LYS+ 32 - HA ASN 57 17.31 +/- 4.76 1.118% * 0.1077% (0.70 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA ASN 89 18.09 +/- 5.49 0.767% * 0.0228% (0.15 1.0 0.02 0.50) = 0.000% HN ASN 57 - HA ASN 89 18.37 +/- 5.82 0.709% * 0.0198% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 3781 (8.23, 4.39, 54.16 ppm): 22 chemical-shift based assignments, quality = 0.622, support = 2.35, residual support = 24.0: O HN GLY 58 - HA ASN 57 3.46 +/- 0.15 37.850% * 90.0670% (0.65 10.0 2.18 24.11) = 95.625% kept HN VAL 105 - HA ASN 89 4.32 +/- 1.17 26.542% * 5.1702% (0.11 1.0 6.48 24.04) = 3.849% kept HN VAL 94 - HA ASN 89 8.09 +/- 1.46 4.117% * 2.6177% (0.12 1.0 3.13 12.25) = 0.302% kept HN THR 106 - HA ASN 89 7.61 +/- 1.53 5.702% * 0.7830% (0.03 1.0 3.37 6.41) = 0.125% kept HN ASP- 115 - HA ASN 89 10.39 +/- 2.60 7.526% * 0.2412% (0.03 1.0 1.32 0.11) = 0.051% HN LYS+ 117 - HA ASN 89 10.79 +/- 2.02 1.750% * 0.4044% (0.03 1.0 2.21 0.52) = 0.020% HN SER 49 - HA ASN 57 10.99 +/- 3.50 5.555% * 0.1002% (0.72 1.0 0.02 0.02) = 0.016% HN VAL 105 - HA ASN 57 21.01 +/- 6.18 1.184% * 0.0794% (0.57 1.0 0.02 0.02) = 0.003% HN LEU 67 - HA ASN 57 13.78 +/- 2.75 0.961% * 0.0794% (0.57 1.0 0.02 0.02) = 0.002% HN GLU- 45 - HA ASN 57 14.13 +/- 3.11 0.987% * 0.0546% (0.39 1.0 0.02 0.02) = 0.002% HN MET 118 - HA ASN 57 19.33 +/- 4.88 0.404% * 0.0831% (0.60 1.0 0.02 0.02) = 0.001% HN MET 118 - HA ASN 89 11.93 +/- 2.46 1.525% * 0.0167% (0.12 1.0 0.02 0.52) = 0.001% HN VAL 94 - HA ASN 57 22.70 +/- 5.29 0.246% * 0.0831% (0.60 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA ASN 89 13.44 +/- 2.18 1.233% * 0.0159% (0.11 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ASN 57 23.02 +/- 6.50 0.622% * 0.0231% (0.17 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA ASN 89 17.80 +/- 5.86 0.791% * 0.0181% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ASN 57 27.31 +/- 5.89 0.176% * 0.0794% (0.57 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA ASN 89 14.10 +/- 2.70 0.769% * 0.0159% (0.11 1.0 0.02 0.02) = 0.000% HN SER 49 - HA ASN 89 16.53 +/- 3.19 0.556% * 0.0201% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA ASN 57 17.38 +/- 4.29 0.536% * 0.0182% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HA ASN 57 18.76 +/- 4.58 0.403% * 0.0182% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA ASN 89 15.99 +/- 2.86 0.567% * 0.0110% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3782 (4.39, 4.39, 54.16 ppm): 2 diagonal assignments: HA ASN 57 - HA ASN 57 (0.48) kept HA ASN 89 - HA ASN 89 (0.11) kept Peak 3783 (4.13, 0.80, 12.73 ppm): 9 chemical-shift based assignments, quality = 0.675, support = 0.524, residual support = 0.191: HA ASN 89 - QD1 ILE 100 9.73 +/- 1.70 16.417% * 44.6280% (0.76 0.63 0.28) = 57.993% kept HB2 SER 88 - QD1 ILE 100 12.00 +/- 2.78 10.647% * 22.0996% (0.43 0.54 0.11) = 18.625% kept HD2 PRO 59 - QD1 ILE 100 13.87 +/- 3.59 8.352% * 23.7560% (0.72 0.35 0.02) = 15.706% kept HA2 GLY 71 - QD1 ILE 100 11.56 +/- 2.62 10.630% * 5.0317% (0.61 0.09 0.02) = 4.234% kept HA LYS+ 44 - QD1 ILE 100 9.63 +/- 2.96 18.698% * 0.7817% (0.42 0.02 0.02) = 1.157% kept HA THR 46 - QD1 ILE 100 11.93 +/- 3.62 12.973% * 0.8150% (0.43 0.02 0.02) = 0.837% kept HB THR 106 - QD1 ILE 100 13.77 +/- 2.22 6.806% * 1.1527% (0.61 0.02 0.02) = 0.621% kept HA ARG+ 53 - QD1 ILE 100 16.11 +/- 2.99 4.229% * 1.2910% (0.69 0.02 0.02) = 0.432% kept HA VAL 105 - QD1 ILE 100 11.58 +/- 2.27 11.248% * 0.4443% (0.24 0.02 0.02) = 0.396% kept Distance limit 5.50 A violated in 11 structures by 1.51 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 3784 (4.79, 0.80, 12.73 ppm): 6 chemical-shift based assignments, quality = 0.416, support = 0.436, residual support = 0.156: HA LYS+ 113 - QD1 ILE 100 12.21 +/- 3.59 16.925% * 24.6261% (0.71 0.26 0.02) = 25.796% kept HA MET 97 - QD1 ILE 100 7.03 +/- 1.57 37.564% * 10.1044% (0.12 0.63 0.43) = 23.491% kept HA PRO 116 - QD1 ILE 100 12.19 +/- 3.17 12.791% * 24.3616% (0.56 0.32 0.02) = 19.286% kept HA ASP- 115 - QD1 ILE 100 11.77 +/- 3.15 10.688% * 23.9019% (0.43 0.41 0.02) = 15.812% kept HA ASN 89 - QD1 ILE 100 9.73 +/- 1.70 15.306% * 16.0731% (0.19 0.63 0.28) = 15.226% kept HA GLU- 107 - QD1 ILE 100 15.02 +/- 2.81 6.725% * 0.9330% (0.34 0.02 0.02) = 0.388% kept Distance limit 5.50 A violated in 5 structures by 0.91 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 3785 (8.34, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 1.4, residual support = 9.39: HN VAL 99 - QD1 ILE 100 4.50 +/- 1.00 46.360% * 39.5786% (0.12 1.65 11.68) = 80.388% kept HN GLY 114 - QD1 ILE 100 11.73 +/- 3.33 5.960% * 40.3493% (0.40 0.49 0.02) = 10.535% kept HN ALA 103 - QD1 ILE 100 7.86 +/- 1.59 17.095% * 8.3125% (0.19 0.21 0.02) = 6.226% kept HN GLY 71 - QD1 ILE 100 11.07 +/- 2.74 6.388% * 3.4505% (0.17 0.10 0.02) = 0.966% kept HN ASN 76 - QD1 ILE 100 8.31 +/- 1.85 15.007% * 1.2750% (0.31 0.02 0.02) = 0.838% kept HN GLU- 50 - QD1 ILE 100 11.61 +/- 2.62 5.994% * 2.9338% (0.72 0.02 0.02) = 0.770% kept HN GLU- 109 - QD1 ILE 100 15.89 +/- 2.27 1.375% * 2.5905% (0.64 0.02 0.02) = 0.156% kept HN LYS+ 108 - QD1 ILE 100 15.36 +/- 2.56 1.821% * 1.5096% (0.37 0.02 0.02) = 0.120% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3786 (8.74, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 3.6, residual support = 12.4: HN ILE 101 - QD1 ILE 100 3.91 +/- 0.73 85.484% * 98.6041% (0.64 3.60 12.40) = 99.924% kept HN PHE 34 - QD1 ILE 100 11.49 +/- 2.48 7.002% * 0.3708% (0.43 0.02 0.02) = 0.031% HN VAL 62 - QD1 ILE 100 12.93 +/- 3.28 4.994% * 0.5006% (0.59 0.02 0.02) = 0.030% HN GLU- 56 - QD1 ILE 100 14.79 +/- 3.13 2.521% * 0.5245% (0.61 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3788 (8.87, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.702, support = 0.02, residual support = 0.24: HN ILE 68 - QD1 ILE 100 8.46 +/- 2.90 77.371% * 58.4191% (0.74 0.02 0.29) = 82.769% kept HN ASP- 36 - QD1 ILE 100 15.35 +/- 2.96 22.629% * 41.5809% (0.53 0.02 0.02) = 17.231% kept Distance limit 5.50 A violated in 14 structures by 3.07 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3789 (9.28, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.478, support = 0.02, residual support = 0.02: HN LEU 23 - QD1 ILE 100 8.15 +/- 1.79 39.655% * 68.0871% (0.61 0.02 0.02) = 58.368% kept HN ILE 29 - QD1 ILE 100 6.83 +/- 2.22 60.345% * 31.9129% (0.29 0.02 0.02) = 41.632% kept Distance limit 5.50 A violated in 6 structures by 1.15 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 10 chemical-shift based assignments, quality = 0.769, support = 5.31, residual support = 46.3: HN SER 49 - QD1 ILE 48 3.80 +/- 0.91 34.861% * 69.9464% (0.77 6.23 54.28) = 81.269% kept HN LEU 67 - QD1 ILE 48 5.76 +/- 1.91 22.307% * 18.5619% (0.83 1.53 16.13) = 13.800% kept HN GLY 58 - QD1 ILE 48 7.30 +/- 1.74 12.555% * 9.0444% (0.82 0.75 0.02) = 3.785% kept HN GLU- 45 - QD1 ILE 48 5.33 +/- 1.69 21.992% * 1.5136% (0.16 0.63 0.80) = 1.109% kept HN ASP- 115 - QD1 ILE 48 14.02 +/- 3.40 4.866% * 0.1184% (0.40 0.02 0.02) = 0.019% HN MET 118 - QD1 ILE 48 15.90 +/- 3.01 0.804% * 0.2433% (0.83 0.02 0.02) = 0.007% HN LYS+ 81 - QD1 ILE 48 19.77 +/- 3.64 0.405% * 0.2428% (0.83 0.02 0.02) = 0.003% HN VAL 105 - QD1 ILE 48 15.45 +/- 2.60 0.885% * 0.0913% (0.31 0.02 0.02) = 0.003% HN VAL 94 - QD1 ILE 48 15.75 +/- 2.76 0.803% * 0.1000% (0.34 0.02 0.02) = 0.003% HN THR 106 - QD1 ILE 48 17.73 +/- 2.88 0.520% * 0.1378% (0.47 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3791 (3.16, 0.73, 14.31 ppm): 9 chemical-shift based assignments, quality = 0.454, support = 1.08, residual support = 4.04: T HB3 HIS+ 98 - QD1 ILE 68 6.15 +/- 1.93 27.859% * 92.0745% (0.46 10.00 1.12 4.21) = 96.033% kept T HA1 GLY 58 - QD1 ILE 68 11.24 +/- 3.00 11.796% * 4.3895% (0.19 10.00 0.13 0.02) = 1.939% kept HB3 PHE 34 - QD1 ILE 68 7.45 +/- 1.86 18.309% * 2.3612% (0.72 1.00 0.18 0.02) = 1.619% kept HE3 LYS+ 72 - QD1 ILE 68 7.88 +/- 1.81 15.186% * 0.3744% (0.12 1.00 0.18 0.02) = 0.213% kept HD2 ARG+ 53 - QD1 ILE 68 14.29 +/- 3.59 9.288% * 0.2505% (0.69 1.00 0.02 0.02) = 0.087% HD3 PRO 35 - QD1 ILE 68 9.83 +/- 1.53 5.801% * 0.2888% (0.80 1.00 0.02 0.02) = 0.063% HD3 ARG+ 84 - QD1 ILE 68 12.14 +/- 2.82 6.071% * 0.1646% (0.46 1.00 0.02 0.02) = 0.037% HE3 LYS+ 108 - QD1 ILE 68 18.52 +/- 3.91 3.300% * 0.0483% (0.13 1.00 0.02 0.02) = 0.006% HE3 LYS+ 117 - QD1 ILE 68 15.07 +/- 3.20 2.389% * 0.0483% (0.13 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 3792 (3.18, 0.69, 14.32 ppm): 12 chemical-shift based assignments, quality = 0.426, support = 2.16, residual support = 27.2: HB3 PHE 34 - QD1 ILE 19 4.48 +/- 0.93 29.552% * 65.0537% (0.49 1.00 2.09 31.42) = 83.818% kept HA ASN 89 - QD1 ILE 19 8.81 +/- 2.65 12.157% * 18.8897% (0.08 1.00 3.55 8.83) = 10.012% kept HD3 PRO 35 - QD1 ILE 19 6.91 +/- 1.08 9.560% * 9.6232% (0.15 1.00 0.99 0.02) = 4.011% kept HA ASN 89 - QD1 ILE 68 8.41 +/- 2.58 9.768% * 2.0240% (0.02 1.00 1.87 2.23) = 0.862% kept HB3 PHE 34 - QD1 ILE 68 7.45 +/- 1.86 12.816% * 1.1492% (0.10 1.00 0.18 0.02) = 0.642% kept T HA1 GLY 58 - QD1 ILE 68 11.24 +/- 3.00 5.924% * 1.9912% (0.02 10.00 0.13 0.02) = 0.514% kept HD3 ARG+ 84 - QD1 ILE 19 12.71 +/- 2.54 2.382% * 0.7718% (0.61 1.00 0.02 0.02) = 0.080% HD3 ARG+ 84 - QD1 ILE 68 12.14 +/- 2.82 3.706% * 0.1574% (0.12 1.00 0.02 0.02) = 0.025% HA1 GLY 58 - QD1 ILE 19 12.62 +/- 2.69 2.105% * 0.1555% (0.12 1.00 0.02 0.02) = 0.014% HD2 ARG+ 53 - QD1 ILE 68 14.29 +/- 3.59 7.210% * 0.0245% (0.02 1.00 0.02 0.02) = 0.008% HD3 PRO 35 - QD1 ILE 68 9.83 +/- 1.53 3.709% * 0.0396% (0.03 1.00 0.02 0.02) = 0.006% HD2 ARG+ 53 - QD1 ILE 19 15.14 +/- 2.76 1.111% * 0.1201% (0.09 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3793 (2.62, 0.69, 14.32 ppm): 12 chemical-shift based assignments, quality = 0.58, support = 2.33, residual support = 19.1: T HE2 LYS+ 20 - QD1 ILE 19 6.10 +/- 1.96 19.704% * 92.6442% (0.61 10.00 2.36 18.53) = 91.844% kept HB2 PHE 34 - QD1 ILE 19 4.75 +/- 0.85 26.974% * 4.7793% (0.27 1.00 2.30 31.42) = 6.486% kept HE2 LYS+ 20 - QD1 ILE 68 5.08 +/- 2.06 25.920% * 1.0179% (0.12 1.00 1.08 3.06) = 1.327% kept T HA1 GLY 58 - QD1 ILE 68 11.24 +/- 3.00 4.576% * 1.1833% (0.12 10.00 0.13 0.02) = 0.272% kept HB2 PHE 34 - QD1 ILE 68 7.54 +/- 1.57 11.624% * 0.0767% (0.06 1.00 0.18 0.02) = 0.045% HA1 GLY 58 - QD1 ILE 19 12.62 +/- 2.69 2.005% * 0.0924% (0.61 1.00 0.02 0.02) = 0.009% HB3 ASP- 36 - QD1 ILE 19 9.85 +/- 1.35 2.786% * 0.0467% (0.31 1.00 0.02 0.02) = 0.007% HB2 ASP- 25 - QD1 ILE 19 15.03 +/- 1.60 0.986% * 0.0929% (0.61 1.00 0.02 0.02) = 0.005% HB3 ASP- 82 - QD1 ILE 19 14.33 +/- 1.95 1.037% * 0.0317% (0.21 1.00 0.02 0.02) = 0.002% HB2 ASP- 25 - QD1 ILE 68 13.70 +/- 1.94 1.284% * 0.0189% (0.12 1.00 0.02 0.02) = 0.001% HB3 ASP- 36 - QD1 ILE 68 12.46 +/- 2.21 1.707% * 0.0095% (0.06 1.00 0.02 0.02) = 0.001% HB3 ASP- 82 - QD1 ILE 68 13.62 +/- 2.51 1.397% * 0.0065% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3794 (2.26, 0.69, 14.32 ppm): 6 chemical-shift based assignments, quality = 0.089, support = 0.111, residual support = 0.02: T HA1 GLY 58 - QD1 ILE 68 11.24 +/- 3.00 26.901% * 77.5354% (0.06 10.00 0.13 0.02) = 85.958% kept HB VAL 80 - QD1 ILE 19 14.98 +/- 3.11 14.410% * 9.4040% (0.42 1.00 0.02 0.02) = 5.585% kept HA1 GLY 58 - QD1 ILE 19 12.62 +/- 2.69 19.781% * 6.0552% (0.27 1.00 0.02 0.02) = 4.936% kept HG2 GLU- 56 - QD1 ILE 19 15.74 +/- 2.90 10.589% * 4.2255% (0.19 1.00 0.02 0.02) = 1.844% kept HB VAL 80 - QD1 ILE 68 13.94 +/- 2.99 15.422% * 1.9181% (0.09 1.00 0.02 0.02) = 1.219% kept HG2 GLU- 56 - QD1 ILE 68 14.53 +/- 3.06 12.896% * 0.8619% (0.04 1.00 0.02 0.02) = 0.458% kept Distance limit 5.50 A violated in 16 structures by 3.46 A, eliminated. Peak unassigned. Peak 3795 (2.77, 0.73, 14.31 ppm): 6 chemical-shift based assignments, quality = 0.254, support = 0.894, residual support = 2.61: T HE3 LYS+ 20 - QD1 ILE 68 4.93 +/- 2.12 46.551% * 54.8430% (0.15 10.00 1.04 3.06) = 80.273% kept T HA1 GLY 58 - QD1 ILE 68 11.24 +/- 3.00 11.829% * 34.4960% (0.79 10.00 0.13 0.02) = 12.831% kept HB3 ASN 89 - QD1 ILE 68 8.59 +/- 2.48 22.094% * 9.7068% (0.46 1.00 0.61 2.23) = 6.743% kept HB3 ASN 57 - QD1 ILE 68 14.30 +/- 3.03 4.740% * 0.4365% (0.63 1.00 0.02 0.02) = 0.065% HB2 ASN 119 - QD1 ILE 68 14.60 +/- 3.13 4.525% * 0.4365% (0.63 1.00 0.02 0.02) = 0.062% HA2 GLY 58 - QD1 ILE 68 11.91 +/- 3.36 10.261% * 0.0813% (0.12 1.00 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 3 structures by 0.39 A, kept. Peak 3796 (1.38, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.58, support = 3.39, residual support = 7.99: HG LEU 74 - QD1 ILE 68 4.85 +/- 2.06 13.803% * 34.1788% (0.42 5.81 15.13) = 32.313% kept HB2 LYS+ 20 - QD1 ILE 68 4.44 +/- 1.71 16.003% * 26.6102% (0.88 2.19 3.06) = 29.167% kept HG13 ILE 19 - QD1 ILE 68 3.48 +/- 2.01 26.469% * 9.5321% (0.22 3.14 9.03) = 17.281% kept HB3 LYS+ 20 - QD1 ILE 68 4.59 +/- 1.68 13.322% * 16.6779% (0.76 1.58 3.06) = 15.217% kept HD3 LYS+ 20 - QD1 ILE 68 5.67 +/- 1.70 7.014% * 12.2408% (0.57 1.55 3.06) = 5.880% kept QG2 THR 39 - QD1 ILE 68 7.95 +/- 2.58 4.102% * 0.2414% (0.87 0.02 0.02) = 0.068% QB ALA 42 - QD1 ILE 68 6.77 +/- 2.27 9.005% * 0.0482% (0.17 0.02 0.02) = 0.030% QB ALA 91 - QD1 ILE 68 8.00 +/- 2.42 2.479% * 0.1092% (0.39 0.02 0.02) = 0.019% QG2 THR 38 - QD1 ILE 68 6.89 +/- 2.16 5.494% * 0.0376% (0.14 0.02 0.02) = 0.014% HG3 ARG+ 22 - QD1 ILE 68 9.30 +/- 1.63 1.264% * 0.0677% (0.24 0.02 0.02) = 0.006% HG2 LYS+ 78 - QD1 ILE 68 14.34 +/- 2.02 0.319% * 0.2184% (0.79 0.02 0.02) = 0.005% QB ALA 37 - QD1 ILE 68 10.17 +/- 1.64 0.725% * 0.0376% (0.14 0.02 0.02) = 0.002% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 3797 (1.63, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.746, support = 3.44, residual support = 22.6: HB2 LEU 67 - QD1 ILE 68 5.32 +/- 1.65 17.922% * 67.1677% (0.85 4.35 33.72) = 66.791% kept HB3 MET 97 - QD1 ILE 68 5.37 +/- 2.29 23.314% * 13.6794% (0.33 2.28 0.40) = 17.695% kept HB ILE 100 - QD1 ILE 68 6.90 +/- 3.62 16.841% * 14.8075% (0.85 0.96 0.29) = 13.836% kept HD3 LYS+ 32 - QD1 ILE 68 8.12 +/- 2.63 9.942% * 1.4767% (0.14 0.60 0.02) = 0.815% kept HG12 ILE 101 - QD1 ILE 68 7.35 +/- 2.25 5.644% * 1.5569% (0.85 0.10 0.02) = 0.488% kept HB3 LEU 17 - QD1 ILE 68 6.93 +/- 2.55 13.635% * 0.3254% (0.20 0.09 0.02) = 0.246% kept HG LEU 23 - QD1 ILE 68 9.72 +/- 2.01 3.157% * 0.3175% (0.87 0.02 0.02) = 0.056% HB3 ARG+ 22 - QD1 ILE 68 8.46 +/- 1.88 6.577% * 0.1436% (0.39 0.02 0.02) = 0.052% HG3 LYS+ 78 - QD1 ILE 68 14.06 +/- 2.43 0.804% * 0.2326% (0.64 0.02 0.02) = 0.010% HG3 ARG+ 84 - QD1 ILE 68 12.06 +/- 2.54 1.222% * 0.0634% (0.17 0.02 0.02) = 0.004% HG2 LYS+ 110 - QD1 ILE 68 15.30 +/- 3.00 0.462% * 0.1202% (0.33 0.02 0.02) = 0.003% HG3 LYS+ 110 - QD1 ILE 68 15.29 +/- 3.06 0.481% * 0.1093% (0.30 0.02 0.02) = 0.003% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 3798 (2.20, 0.83, 15.60 ppm): 15 chemical-shift based assignments, quality = 0.343, support = 1.41, residual support = 2.58: HB2 GLU- 50 - QD1 ILE 29 5.51 +/- 2.05 25.189% * 54.6093% (0.36 1.69 3.30) = 71.235% kept HA1 GLY 58 - QD1 ILE 29 6.91 +/- 2.62 18.764% * 22.9625% (0.31 0.82 1.04) = 22.313% kept HB3 PRO 52 - QD1 ILE 29 9.61 +/- 1.77 7.126% * 9.4273% (0.13 0.81 0.02) = 3.479% kept HG3 GLU- 18 - QD1 ILE 29 10.12 +/- 2.71 6.032% * 2.7407% (0.29 0.10 0.02) = 0.856% kept HG3 GLU- 54 - QD1 ILE 29 9.61 +/- 3.10 9.470% * 1.5481% (0.85 0.02 0.02) = 0.759% kept HG2 GLN 102 - QD1 ILE 29 8.27 +/- 2.91 10.683% * 0.5888% (0.32 0.02 0.02) = 0.326% kept HB2 LYS+ 113 - QD1 ILE 29 11.64 +/- 4.11 3.345% * 1.6920% (0.93 0.02 0.02) = 0.293% kept HG2 MET 126 - QD1 ILE 29 19.43 +/- 6.92 2.138% * 1.7110% (0.94 0.02 0.02) = 0.189% kept HB3 PRO 104 - QD1 ILE 29 12.05 +/- 2.37 2.261% * 0.9773% (0.54 0.02 0.02) = 0.114% kept HG3 GLU- 109 - QD1 ILE 29 16.34 +/- 5.17 2.278% * 0.8402% (0.46 0.02 0.02) = 0.099% HG3 MET 126 - QD1 ILE 29 19.34 +/- 6.75 1.641% * 0.9773% (0.54 0.02 0.02) = 0.083% HB2 ASP- 82 - QD1 ILE 29 15.71 +/- 3.07 2.364% * 0.6479% (0.36 0.02 0.02) = 0.079% HB3 GLU- 75 - QD1 ILE 29 12.12 +/- 1.68 3.869% * 0.3470% (0.19 0.02 0.02) = 0.070% HG3 MET 118 - QD1 ILE 29 12.42 +/- 3.75 3.422% * 0.3416% (0.19 0.02 0.02) = 0.061% HG3 GLU- 107 - QD1 ILE 29 16.59 +/- 4.07 1.418% * 0.5888% (0.32 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 1 structures by 0.21 A, kept. Peak 3799 (2.39, 0.83, 15.60 ppm): 3 chemical-shift based assignments, quality = 0.904, support = 3.43, residual support = 27.6: HB3 ASP- 28 - QD1 ILE 29 5.48 +/- 0.98 54.171% * 86.1653% (0.93 3.76 30.89) = 88.833% kept HA1 GLY 58 - QD1 ILE 29 6.91 +/- 2.62 43.578% * 13.4438% (0.67 0.82 1.04) = 11.150% kept HB2 LYS+ 78 - QD1 ILE 29 16.05 +/- 1.88 2.251% * 0.3908% (0.80 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3800 (2.76, 0.83, 15.60 ppm): 6 chemical-shift based assignments, quality = 0.553, support = 1.1, residual support = 16.6: HA1 GLY 58 - QD1 ILE 29 6.91 +/- 2.62 21.630% * 57.6836% (0.88 0.82 1.04) = 52.338% kept HB3 PHE 21 - QD1 ILE 29 3.83 +/- 1.02 46.303% * 20.9976% (0.17 1.58 39.40) = 40.783% kept HE3 LYS+ 20 - QD1 ILE 29 7.51 +/- 1.44 10.681% * 9.8820% (0.32 0.38 0.33) = 4.428% kept HB3 ASN 57 - QD1 ILE 29 10.23 +/- 2.56 4.840% * 10.2266% (0.46 0.28 0.02) = 2.076% kept HB3 ASN 89 - QD1 ILE 29 10.49 +/- 3.75 12.217% * 0.4696% (0.29 0.02 0.02) = 0.241% kept HB2 ASN 119 - QD1 ILE 29 13.53 +/- 3.95 4.329% * 0.7405% (0.46 0.02 0.02) = 0.134% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3801 (7.21, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 1.74, residual support = 5.87: HH2 TRP 51 - QD1 ILE 29 3.51 +/- 1.21 58.955% * 52.1223% (0.81 1.87 5.87) = 60.994% kept HN TRP 51 - QD1 ILE 29 4.73 +/- 1.57 41.045% * 47.8777% (0.90 1.54 5.87) = 39.006% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3802 (6.88, 0.83, 15.64 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 2.71, residual support = 39.3: QD PHE 21 - QD1 ILE 29 3.40 +/- 1.00 63.448% * 89.7452% (0.86 2.77 39.40) = 96.799% kept HZ PHE 21 - QD1 ILE 29 6.07 +/- 1.81 18.374% * 9.5557% (0.29 0.88 39.40) = 2.985% kept HD21 ASN 119 - QD1 ILE 29 13.66 +/- 4.69 18.178% * 0.6992% (0.93 0.02 0.02) = 0.216% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3803 (6.74, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 1.86, residual support = 5.87: HZ3 TRP 51 - QD1 ILE 29 3.08 +/- 0.83 97.739% * 98.7836% (0.81 1.86 5.87) = 99.972% kept QE TYR 83 - QD1 ILE 29 13.25 +/- 3.22 2.261% * 1.2164% (0.92 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3804 (9.31, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.601, support = 4.9, residual support = 68.0: HN ILE 29 - QD1 ILE 29 3.53 +/- 0.75 58.869% * 85.8929% (0.64 5.22 74.58) = 89.706% kept HN LEU 23 - QD1 ILE 29 4.29 +/- 1.33 41.131% * 14.1071% (0.26 2.12 10.67) = 10.294% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3805 (3.87, 0.72, 16.73 ppm): 11 chemical-shift based assignments, quality = 0.301, support = 5.94, residual support = 114.9: O T HA ILE 48 - QG2 ILE 48 2.61 +/- 0.38 62.800% * 54.3068% (0.26 10.0 10.00 7.58 152.94) = 75.035% kept T HA LYS+ 44 - QG2 ILE 48 5.26 +/- 2.11 25.287% * 44.8234% (0.43 1.0 10.00 1.00 0.61) = 24.938% kept HD2 PRO 116 - QG2 ILE 48 13.52 +/- 3.59 4.375% * 0.1061% (0.51 1.0 1.00 0.02 0.02) = 0.010% HA VAL 87 - QG2 ILE 48 14.79 +/- 4.71 2.841% * 0.1189% (0.57 1.0 1.00 0.02 0.02) = 0.007% HA ASN 89 - QG2 ILE 48 13.55 +/- 2.83 0.832% * 0.1213% (0.58 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 85 - QG2 ILE 48 14.78 +/- 3.78 0.752% * 0.1322% (0.63 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 88 - QG2 ILE 48 13.87 +/- 3.00 0.863% * 0.1061% (0.51 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 86 - QG2 ILE 48 14.58 +/- 2.87 0.900% * 0.0962% (0.46 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 86 - QG2 ILE 48 14.34 +/- 2.97 0.838% * 0.0497% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA VAL 125 - QG2 ILE 48 21.74 +/- 6.41 0.202% * 0.1150% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QG2 ILE 48 17.43 +/- 3.14 0.310% * 0.0242% (0.12 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 3806 (4.06, 0.72, 16.73 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 1.7, residual support = 15.0: T HA LYS+ 44 - QG2 ILE 48 5.26 +/- 2.11 38.659% * 68.8972% (0.54 10.00 1.00 0.61) = 71.848% kept HB2 SER 49 - QG2 ILE 48 5.12 +/- 0.99 35.901% * 27.6644% (0.60 1.00 3.62 54.28) = 26.792% kept HA LYS+ 63 - QG2 ILE 48 7.47 +/- 1.40 15.823% * 3.1126% (0.33 1.00 0.73 0.02) = 1.329% kept HA ASN 89 - QG2 ILE 48 13.55 +/- 2.83 3.680% * 0.1615% (0.63 1.00 0.02 0.02) = 0.016% HB3 SER 85 - QG2 ILE 48 15.10 +/- 4.09 4.835% * 0.1045% (0.41 1.00 0.02 0.02) = 0.014% HB3 SER 77 - QG2 ILE 48 17.43 +/- 3.14 1.101% * 0.0599% (0.23 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3807 (7.05, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3808 (6.88, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3809 (3.99, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3810 (4.81, 1.48, 17.39 ppm): 5 chemical-shift based assignments, quality = 0.54, support = 0.02, residual support = 0.02: HA MET 97 - QB ALA 70 9.80 +/- 2.92 33.318% * 25.0709% (0.51 0.02 0.02) = 40.008% kept HA GLU- 107 - QB ALA 70 14.68 +/- 5.25 18.391% * 39.1012% (0.80 0.02 0.02) = 34.442% kept HA ASN 89 - QB ALA 70 11.14 +/- 3.62 26.880% * 9.6320% (0.20 0.02 0.02) = 12.401% kept HA LYS+ 113 - QB ALA 70 15.72 +/- 3.18 9.951% * 16.9933% (0.35 0.02 0.02) = 8.099% kept HA PRO 116 - QB ALA 70 15.89 +/- 3.11 11.459% * 9.2026% (0.19 0.02 0.02) = 5.051% kept Distance limit 5.50 A violated in 11 structures by 2.17 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.631, support = 0.167, residual support = 0.162: HA ILE 68 - QB ALA 70 6.35 +/- 0.62 60.936% * 95.0633% (0.64 0.17 0.17) = 96.778% kept HA PHE 34 - QB ALA 70 9.41 +/- 3.60 39.064% * 4.9367% (0.29 0.02 0.02) = 3.222% kept Distance limit 5.50 A violated in 2 structures by 0.58 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 3812 (7.97, 1.48, 17.39 ppm): 3 chemical-shift based assignments, quality = 0.431, support = 1.9, residual support = 1.56: HN LYS+ 72 - QB ALA 70 4.85 +/- 0.77 71.282% * 52.9935% (0.38 2.10 1.88) = 81.484% kept HN LEU 43 - QB ALA 70 10.24 +/- 3.07 18.298% * 46.7836% (0.67 1.04 0.18) = 18.466% kept HN MET 126 - QB ALA 70 21.62 +/- 6.49 10.420% * 0.2228% (0.17 0.02 0.02) = 0.050% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 3813 (8.37, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 3.92, residual support = 17.1: HN GLY 71 - QB ALA 70 2.91 +/- 0.70 82.445% * 92.2159% (0.78 3.96 17.30) = 98.820% kept HN LYS+ 108 - QB ALA 70 15.82 +/- 5.24 12.450% * 7.1765% (0.54 0.44 0.02) = 1.161% kept HN ALA 103 - QB ALA 70 11.93 +/- 2.47 2.280% * 0.4521% (0.75 0.02 0.02) = 0.013% HN GLU- 109 - QB ALA 70 17.12 +/- 5.20 2.825% * 0.1556% (0.26 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3814 (9.51, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 2.23, residual support = 12.9: O HN ALA 70 - QB ALA 70 2.70 +/- 0.40 99.134% * 99.7968% (0.32 10.0 2.23 12.89) = 99.998% kept HE1 TRP 51 - QB ALA 70 16.49 +/- 3.29 0.866% * 0.2032% (0.64 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3815 (7.28, 0.94, 17.30 ppm): 2 chemical-shift based assignments, quality = 0.629, support = 1.14, residual support = 4.22: HN ILE 48 - QG2 ILE 29 4.88 +/- 1.95 68.978% * 47.8145% (0.68 1.00 4.22) = 67.076% kept HN ILE 48 - HG12 ILE 29 7.29 +/- 1.80 31.022% * 52.1855% (0.52 1.43 4.22) = 32.924% kept Distance limit 5.50 A violated in 2 structures by 0.36 A, kept. Peak 3816 (4.73, 0.94, 17.30 ppm): 10 chemical-shift based assignments, quality = 0.604, support = 2.32, residual support = 8.63: HA2 GLY 30 - QG2 ILE 29 4.72 +/- 0.77 28.502% * 29.6839% (0.56 2.60 12.49) = 45.770% kept HA PRO 31 - QG2 ILE 29 5.90 +/- 1.26 18.229% * 23.7993% (0.86 1.36 0.29) = 23.470% kept HA2 GLY 30 - HG12 ILE 29 6.14 +/- 0.70 15.934% * 26.2452% (0.42 3.09 12.49) = 22.623% kept HA PRO 31 - HG12 ILE 29 7.97 +/- 0.93 7.662% * 18.5008% (0.64 1.42 0.29) = 7.668% kept HA ASN 89 - QG2 ILE 29 10.37 +/- 2.63 5.320% * 0.7117% (0.31 0.11 0.02) = 0.205% kept HA ASN 89 - HG12 ILE 29 11.91 +/- 3.73 4.077% * 0.5305% (0.23 0.11 0.02) = 0.117% kept HA VAL 40 - QG2 ILE 29 9.50 +/- 1.95 7.176% * 0.1373% (0.34 0.02 0.02) = 0.053% HA MET 118 - QG2 ILE 29 13.21 +/- 3.60 5.740% * 0.1655% (0.41 0.02 0.02) = 0.051% HA VAL 40 - HG12 ILE 29 12.65 +/- 2.74 5.518% * 0.1024% (0.25 0.02 0.02) = 0.031% HA MET 118 - HG12 ILE 29 14.88 +/- 3.63 1.843% * 0.1234% (0.30 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3817 (4.79, 2.06, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3818 (9.24, 0.86, 17.86 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 4.98, residual support = 21.1: HN ILE 100 - QG2 ILE 100 3.11 +/- 0.65 100.000% *100.0000% (0.79 4.98 21.07) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3819 (8.17, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3820 (4.02, 1.43, 18.95 ppm): 6 chemical-shift based assignments, quality = 0.531, support = 2.79, residual support = 7.85: T HB THR 38 - QB ALA 37 4.67 +/- 0.63 59.904% * 97.9430% (0.53 10.00 2.80 7.89) = 99.524% kept HB THR 39 - QB ALA 37 6.98 +/- 1.10 25.703% * 0.8905% (0.24 1.00 0.40 0.02) = 0.388% kept T HA LYS+ 44 - QB ALA 37 12.17 +/- 1.48 4.572% * 0.9687% (0.53 10.00 0.02 0.02) = 0.075% HB3 SER 77 - QB ALA 37 18.19 +/- 4.51 5.803% * 0.0784% (0.43 1.00 0.02 0.02) = 0.008% HA ASN 89 - QB ALA 37 16.03 +/- 2.81 2.588% * 0.0995% (0.54 1.00 0.02 0.02) = 0.004% HB3 SER 85 - QB ALA 37 18.23 +/- 2.65 1.430% * 0.0198% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3821 (7.36, 1.14, 19.89 ppm): 1 chemical-shift based assignment, quality = 0.676, support = 0.02, residual support = 0.02: HE22 GLN 102 - QB ALA 33 13.59 +/- 3.24 100.000% *100.0000% (0.68 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 8.09 A, eliminated. Peak unassigned. Peak 3822 (4.12, 0.91, 20.89 ppm): 20 chemical-shift based assignments, quality = 0.362, support = 4.06, residual support = 20.9: O HA VAL 105 - QG2 VAL 105 2.79 +/- 0.46 32.711% * 28.0108% (0.37 10.0 1.00 3.00 20.12) = 53.951% kept T HB2 SER 88 - QG2 VAL 87 3.76 +/- 0.84 16.833% * 17.0575% (0.23 1.0 10.00 5.36 33.65) = 16.907% kept T HB2 SER 88 - QG2 VAL 105 6.32 +/- 3.21 17.722% * 12.8403% (0.17 1.0 10.00 3.30 8.16) = 13.399% kept HA ASN 89 - QG2 VAL 105 4.86 +/- 1.55 11.851% * 17.1952% (0.61 1.0 1.00 7.52 24.04) = 11.999% kept HA ASN 89 - QG2 VAL 87 6.80 +/- 0.51 2.309% * 19.1051% (0.81 1.0 1.00 6.29 5.59) = 2.598% kept HB THR 106 - QG2 VAL 105 5.87 +/- 0.48 3.900% * 4.7120% (0.61 1.0 1.00 2.06 18.28) = 1.082% kept T HA LYS+ 44 - QG2 VAL 87 14.19 +/- 3.44 1.374% * 0.3562% (0.47 1.0 10.00 0.02 0.02) = 0.029% HB THR 106 - QG2 VAL 87 10.78 +/- 3.00 2.660% * 0.0608% (0.81 1.0 1.00 0.02 0.02) = 0.010% T HA LYS+ 44 - QG2 VAL 105 14.80 +/- 2.70 0.311% * 0.2681% (0.36 1.0 10.00 0.02 0.02) = 0.005% HA VAL 105 - QG2 VAL 87 9.31 +/- 2.15 1.896% * 0.0372% (0.49 1.0 1.00 0.02 0.14) = 0.004% HA THR 46 - QG2 VAL 87 14.99 +/- 4.67 1.245% * 0.0532% (0.71 1.0 1.00 0.02 0.02) = 0.004% HA ARG+ 53 - QG2 VAL 87 13.62 +/- 4.27 0.748% * 0.0612% (0.81 1.0 1.00 0.02 0.02) = 0.003% HD2 PRO 59 - QG2 VAL 105 16.60 +/- 6.15 1.280% * 0.0317% (0.42 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 71 - QG2 VAL 105 10.74 +/- 3.38 1.446% * 0.0225% (0.30 1.0 1.00 0.02 0.02) = 0.002% HA ALA 70 - QG2 VAL 105 11.95 +/- 4.09 1.804% * 0.0128% (0.17 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 59 - QG2 VAL 87 14.50 +/- 4.71 0.525% * 0.0421% (0.56 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - QG2 VAL 105 17.53 +/- 4.53 0.285% * 0.0461% (0.61 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - QG2 VAL 87 13.92 +/- 2.53 0.380% * 0.0299% (0.40 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - QG2 VAL 105 16.41 +/- 3.03 0.259% * 0.0401% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - QG2 VAL 87 14.29 +/- 2.86 0.460% * 0.0171% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 3823 (7.39, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3824 (4.21, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3825 (4.38, 1.08, 21.52 ppm): 44 chemical-shift based assignments, quality = 0.171, support = 2.07, residual support = 10.7: HA LYS+ 60 - QG2 THR 61 4.36 +/- 0.71 19.281% * 21.2822% (0.13 1.00 2.58 16.07) = 50.565% kept HA VAL 73 - QG2 THR 95 7.38 +/- 2.06 7.254% * 34.0964% (0.26 1.00 2.00 8.27) = 30.478% kept HA VAL 73 - QG2 THR 96 7.62 +/- 2.77 10.333% * 4.8267% (0.07 1.00 1.01 0.32) = 6.146% kept HA ASN 57 - QG2 THR 61 9.03 +/- 2.42 6.926% * 6.4496% (0.14 1.00 0.70 0.02) = 5.505% kept HA ASN 89 - QG2 THR 95 10.69 +/- 1.86 1.953% * 17.8037% (0.20 1.00 1.36 1.11) = 4.285% kept T HA ALA 37 - QG2 THR 95 12.92 +/- 4.01 3.239% * 2.9943% (0.23 10.00 0.02 0.02) = 1.195% kept T HA ALA 37 - QG2 THR 96 12.37 +/- 4.67 5.081% * 0.8449% (0.07 10.00 0.02 0.02) = 0.529% kept HA ASN 89 - QG2 THR 61 16.15 +/- 2.58 0.655% * 3.5810% (0.12 1.00 0.46 0.02) = 0.289% kept HA ASN 89 - QG2 THR 96 11.31 +/- 2.00 1.579% * 0.9028% (0.06 1.00 0.24 0.02) = 0.176% kept HA TRP 51 - QG2 THR 61 9.46 +/- 3.06 6.141% * 0.2059% (0.16 1.00 0.02 0.02) = 0.156% kept HA THR 38 - QG2 THR 95 12.25 +/- 3.93 3.525% * 0.2371% (0.18 1.00 0.02 0.02) = 0.103% kept HA2 GLY 26 - QG2 THR 61 9.77 +/- 4.93 9.635% * 0.0774% (0.06 1.00 0.02 0.02) = 0.092% T HA ALA 37 - QG2 THR 61 17.41 +/- 2.42 0.371% * 1.7900% (0.14 10.00 0.02 0.02) = 0.082% HA LYS+ 60 - QG2 THR 95 16.73 +/- 3.72 1.504% * 0.2764% (0.21 1.00 0.02 0.02) = 0.051% HA SER 88 - QG2 THR 95 12.91 +/- 2.14 1.297% * 0.2994% (0.23 1.00 0.02 0.02) = 0.048% T HA ALA 37 - QG2 THR 79 20.87 +/- 4.90 0.303% * 1.2762% (0.10 10.00 0.02 0.02) = 0.048% HA VAL 73 - QG2 THR 79 11.54 +/- 2.13 2.257% * 0.1450% (0.11 1.00 0.02 0.02) = 0.040% HA THR 38 - QG2 THR 96 11.46 +/- 4.31 3.556% * 0.0669% (0.05 1.00 0.02 0.02) = 0.029% HA TRP 51 - QG2 THR 95 18.26 +/- 3.20 0.405% * 0.3444% (0.27 1.00 0.02 0.02) = 0.017% HA VAL 73 - QG2 THR 61 15.74 +/- 2.29 0.658% * 0.2034% (0.16 1.00 0.02 0.02) = 0.016% HA ASN 89 - QG2 THR 79 12.95 +/- 2.19 1.074% * 0.1114% (0.09 1.00 0.02 0.02) = 0.015% HA ASN 57 - QG2 THR 95 19.69 +/- 3.47 0.327% * 0.3096% (0.24 1.00 0.02 0.02) = 0.012% HA SER 88 - QG2 THR 79 15.06 +/- 2.94 0.781% * 0.1276% (0.10 1.00 0.02 0.02) = 0.012% HA THR 38 - QG2 THR 61 14.94 +/- 2.60 0.646% * 0.1417% (0.11 1.00 0.02 0.02) = 0.011% HA SER 88 - QG2 THR 61 16.86 +/- 3.00 0.491% * 0.1790% (0.14 1.00 0.02 0.02) = 0.011% HA SER 88 - QG2 THR 96 13.95 +/- 2.34 0.887% * 0.0845% (0.07 1.00 0.02 0.02) = 0.009% HA LYS+ 60 - QG2 THR 96 15.75 +/- 3.53 0.941% * 0.0780% (0.06 1.00 0.02 0.02) = 0.009% HA TRP 51 - QG2 THR 96 17.50 +/- 3.56 0.607% * 0.0972% (0.08 1.00 0.02 0.02) = 0.007% HA2 GLY 26 - QG2 THR 95 16.74 +/- 2.88 0.407% * 0.1296% (0.10 1.00 0.02 0.02) = 0.006% HA LYS+ 117 - QG2 THR 79 15.54 +/- 3.55 1.278% * 0.0409% (0.03 1.00 0.02 0.02) = 0.006% HA THR 24 - QG2 THR 61 12.62 +/- 4.36 1.403% * 0.0361% (0.03 1.00 0.02 0.02) = 0.006% HA LYS+ 117 - QG2 THR 95 16.71 +/- 3.62 0.511% * 0.0960% (0.07 1.00 0.02 0.02) = 0.006% HA THR 38 - QG2 THR 79 20.05 +/- 4.44 0.350% * 0.1011% (0.08 1.00 0.02 0.02) = 0.004% HA ASN 57 - QG2 THR 79 23.63 +/- 4.75 0.266% * 0.1319% (0.10 1.00 0.02 0.02) = 0.004% HA LYS+ 60 - QG2 THR 79 21.83 +/- 4.37 0.294% * 0.1178% (0.09 1.00 0.02 0.02) = 0.004% HA TRP 51 - QG2 THR 79 21.35 +/- 3.70 0.231% * 0.1468% (0.11 1.00 0.02 0.02) = 0.004% HA ASN 57 - QG2 THR 96 18.98 +/- 3.70 0.373% * 0.0874% (0.07 1.00 0.02 0.02) = 0.004% HA LYS+ 117 - QG2 THR 61 17.75 +/- 3.76 0.495% * 0.0574% (0.04 1.00 0.02 0.02) = 0.003% HA2 GLY 26 - QG2 THR 79 18.03 +/- 2.92 0.417% * 0.0552% (0.04 1.00 0.02 0.02) = 0.003% HA2 GLY 26 - QG2 THR 96 15.65 +/- 2.90 0.547% * 0.0366% (0.03 1.00 0.02 0.02) = 0.002% HA THR 24 - QG2 THR 95 18.62 +/- 2.33 0.283% * 0.0605% (0.05 1.00 0.02 0.02) = 0.002% HA LYS+ 117 - QG2 THR 96 16.87 +/- 3.24 0.619% * 0.0271% (0.02 1.00 0.02 0.02) = 0.002% HA THR 24 - QG2 THR 79 18.55 +/- 3.26 0.489% * 0.0258% (0.02 1.00 0.02 0.02) = 0.002% HA THR 24 - QG2 THR 96 17.83 +/- 2.45 0.331% * 0.0171% (0.01 1.00 0.02 0.02) = 0.001% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 3826 (4.87, 1.08, 21.52 ppm): 16 chemical-shift based assignments, quality = 0.264, support = 3.23, residual support = 16.8: O HA THR 95 - QG2 THR 95 2.49 +/- 0.29 51.091% * 95.8827% (0.27 10.0 3.24 16.83) = 99.346% kept HA THR 95 - QG2 THR 96 4.65 +/- 0.88 13.546% * 2.1652% (0.07 1.0 1.60 15.26) = 0.595% kept HA ASN 89 - QG2 THR 95 10.69 +/- 1.86 1.162% * 1.2050% (0.05 1.0 1.36 1.11) = 0.028% HA ILE 19 - QG2 THR 95 8.40 +/- 3.17 6.865% * 0.0839% (0.23 1.0 0.02 0.97) = 0.012% HA SER 69 - QG2 THR 95 9.31 +/- 3.14 5.108% * 0.0626% (0.17 1.0 0.02 0.02) = 0.006% HA SER 69 - QG2 THR 96 8.60 +/- 3.62 11.791% * 0.0177% (0.05 1.0 0.02 0.02) = 0.004% HA ILE 19 - QG2 THR 96 7.77 +/- 3.16 3.787% * 0.0237% (0.07 1.0 0.02 5.85) = 0.002% HA ASN 89 - QG2 THR 61 16.15 +/- 2.58 0.282% * 0.2424% (0.03 1.0 0.46 0.02) = 0.001% HA ASN 89 - QG2 THR 96 11.31 +/- 2.00 0.784% * 0.0611% (0.01 1.0 0.24 0.02) = 0.001% HA SER 69 - QG2 THR 61 11.48 +/- 2.09 1.235% * 0.0374% (0.10 1.0 0.02 0.02) = 0.001% HA SER 69 - QG2 THR 79 16.91 +/- 3.72 1.600% * 0.0267% (0.07 1.0 0.02 0.02) = 0.001% HA THR 95 - QG2 THR 61 16.56 +/- 3.11 0.528% * 0.0573% (0.16 1.0 0.02 0.02) = 0.001% HA THR 95 - QG2 THR 79 14.05 +/- 3.43 0.702% * 0.0409% (0.11 1.0 0.02 0.02) = 0.001% HA ILE 19 - QG2 THR 61 12.68 +/- 1.99 0.557% * 0.0502% (0.14 1.0 0.02 0.02) = 0.001% HA ILE 19 - QG2 THR 79 14.90 +/- 2.55 0.371% * 0.0358% (0.10 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 79 12.95 +/- 2.19 0.589% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3828 (5.36, 1.38, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3829 (4.74, 1.10, 22.26 ppm): 5 chemical-shift based assignments, quality = 0.114, support = 0.02, residual support = 0.02: HA MET 118 - QG2 THR 79 16.13 +/- 4.22 23.232% * 24.2721% (0.13 0.02 0.02) = 29.469% kept HA PRO 31 - QG2 THR 79 17.23 +/- 3.23 17.276% * 27.4886% (0.15 0.02 0.02) = 24.819% kept HA ASN 89 - QG2 THR 79 12.95 +/- 2.19 32.041% * 12.1657% (0.07 0.02 0.02) = 20.371% kept HA VAL 40 - QG2 THR 79 19.57 +/- 4.21 12.030% * 21.0543% (0.11 0.02 0.02) = 13.237% kept HA2 GLY 30 - QG2 THR 79 17.28 +/- 2.83 15.421% * 15.0192% (0.08 0.02 0.02) = 12.104% kept Distance limit 5.28 A violated in 19 structures by 5.63 A, eliminated. Peak unassigned. Peak 3830 (3.47, -0.11, 21.88 ppm): 7 chemical-shift based assignments, quality = 0.846, support = 1.72, residual support = 2.66: HD3 PRO 31 - QD1 LEU 43 5.76 +/- 2.36 26.506% * 78.2089% (0.96 1.81 3.16) = 81.635% kept HA1 GLY 30 - QD1 LEU 43 6.33 +/- 3.13 24.349% * 14.5951% (0.19 1.69 0.63) = 13.995% kept HA1 GLY 71 - QD1 LEU 43 8.21 +/- 3.45 19.533% * 3.9407% (0.97 0.09 0.02) = 3.031% kept HA ILE 48 - QD1 LEU 43 8.90 +/- 1.85 14.491% * 1.9924% (0.26 0.17 0.02) = 1.137% kept HA ASN 89 - QD1 LEU 43 10.82 +/- 2.43 6.543% * 0.3539% (0.39 0.02 0.02) = 0.091% HA VAL 62 - QD1 LEU 43 10.92 +/- 2.12 6.877% * 0.2425% (0.27 0.02 0.02) = 0.066% HA VAL 80 - QD1 LEU 43 15.69 +/- 3.02 1.702% * 0.6665% (0.74 0.02 0.02) = 0.045% Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 3831 (2.59, -0.11, 21.88 ppm): 5 chemical-shift based assignments, quality = 0.81, support = 1.47, residual support = 6.39: HB2 PHE 34 - QD1 LEU 43 5.26 +/- 1.50 42.050% * 67.3912% (0.84 1.63 7.59) = 84.125% kept HA1 GLY 58 - QD1 LEU 43 11.65 +/- 2.68 12.388% * 24.7038% (0.96 0.53 0.02) = 9.085% kept HE2 LYS+ 20 - QD1 LEU 43 6.99 +/- 2.56 32.152% * 6.7886% (0.17 0.81 0.02) = 6.479% kept HB3 ASP- 36 - QD1 LEU 43 9.68 +/- 2.28 10.769% * 0.9274% (0.94 0.02 0.02) = 0.296% kept HB2 ASP- 25 - QD1 LEU 43 14.99 +/- 2.49 2.642% * 0.1890% (0.19 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 1 structures by 0.10 A, kept. Peak 3832 (2.44, 0.39, 21.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3833 (8.22, 0.68, 21.70 ppm): 11 chemical-shift based assignments, quality = 0.95, support = 3.62, residual support = 14.7: HN VAL 94 - QG2 VAL 94 3.35 +/- 0.47 57.297% * 69.2832% (0.95 3.92 16.69) = 87.040% kept HN VAL 105 - QG2 VAL 94 6.61 +/- 2.02 20.094% * 29.2557% (0.95 1.66 1.54) = 12.889% kept HN ALA 33 - QG2 VAL 94 9.45 +/- 2.30 6.919% * 0.0983% (0.26 0.02 0.02) = 0.015% HN LEU 67 - QG2 VAL 94 10.00 +/- 2.38 4.776% * 0.1327% (0.36 0.02 0.02) = 0.014% HN GLU- 45 - QG2 VAL 94 12.35 +/- 2.00 1.602% * 0.3171% (0.85 0.02 0.02) = 0.011% HN LYS+ 81 - QG2 VAL 94 11.95 +/- 2.68 2.776% * 0.1327% (0.36 0.02 0.02) = 0.008% HN LYS+ 117 - QG2 VAL 94 12.86 +/- 2.50 1.786% * 0.1721% (0.46 0.02 0.02) = 0.007% HN SER 49 - QG2 VAL 94 14.11 +/- 2.09 1.066% * 0.2287% (0.62 0.02 0.02) = 0.005% HN GLY 58 - QG2 VAL 94 16.21 +/- 3.84 1.304% * 0.1721% (0.46 0.02 0.02) = 0.005% HN MET 118 - QG2 VAL 94 13.83 +/- 2.22 1.137% * 0.1454% (0.39 0.02 0.02) = 0.004% HN ASN 119 - QG2 VAL 94 14.58 +/- 3.18 1.243% * 0.0619% (0.17 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3834 (4.26, 0.70, 21.72 ppm): 17 chemical-shift based assignments, quality = 0.408, support = 5.37, residual support = 23.5: HA VAL 73 - QG2 VAL 94 3.81 +/- 2.71 31.457% * 44.8867% (0.37 6.48 28.36) = 75.533% kept HA ASN 89 - QG2 VAL 94 6.15 +/- 1.64 9.737% * 28.6529% (0.59 2.61 12.25) = 14.924% kept HA GLU- 18 - QG2 VAL 94 6.01 +/- 2.50 18.910% * 2.5937% (0.09 1.57 4.62) = 2.624% kept HA ALA 91 - QG2 VAL 94 7.20 +/- 1.22 6.761% * 6.4449% (0.43 0.82 3.60) = 2.331% kept HA GLU- 75 - QG2 VAL 94 7.39 +/- 2.32 4.246% * 7.3981% (0.65 0.61 0.02) = 1.680% kept HA SER 85 - QG2 VAL 94 8.64 +/- 2.21 8.152% * 3.0673% (0.45 0.37 0.02) = 1.338% kept HA ARG+ 84 - QG2 VAL 94 9.73 +/- 2.08 4.728% * 5.0795% (0.53 0.52 0.02) = 1.285% kept HA THR 106 - QG2 VAL 94 9.53 +/- 2.23 7.574% * 0.5081% (0.15 0.19 0.02) = 0.206% kept HA2 GLY 114 - QG2 VAL 94 12.63 +/- 3.06 3.278% * 0.2190% (0.59 0.02 0.02) = 0.038% HD3 PRO 59 - QG2 VAL 94 15.42 +/- 3.94 1.051% * 0.1677% (0.45 0.02 0.02) = 0.009% HA LYS+ 108 - QG2 VAL 94 13.01 +/- 3.47 0.943% * 0.1580% (0.43 0.02 0.02) = 0.008% HA VAL 65 - QG2 VAL 94 13.78 +/- 2.34 0.703% * 0.1866% (0.50 0.02 0.02) = 0.007% HA PRO 59 - QG2 VAL 94 15.81 +/- 4.34 0.750% * 0.1481% (0.40 0.02 0.02) = 0.006% HA GLU- 56 - QG2 VAL 94 17.85 +/- 3.74 0.414% * 0.2356% (0.64 0.02 0.02) = 0.005% HA PRO 52 - QG2 VAL 94 17.43 +/- 3.40 0.376% * 0.1677% (0.45 0.02 0.02) = 0.003% HA SER 49 - QG2 VAL 94 15.01 +/- 2.34 0.565% * 0.0377% (0.10 0.02 0.02) = 0.001% HA GLU- 54 - QG2 VAL 94 17.98 +/- 4.17 0.355% * 0.0483% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3835 (4.80, 0.92, 21.14 ppm): 12 chemical-shift based assignments, quality = 0.179, support = 6.18, residual support = 17.4: HA ASN 89 - QG2 VAL 105 4.86 +/- 1.55 20.948% * 44.2188% (0.15 7.52 24.04) = 68.938% kept HA ASN 89 - QG2 VAL 87 6.80 +/- 0.51 5.397% * 35.6386% (0.14 6.29 5.59) = 14.315% kept HA GLU- 107 - QG2 VAL 105 5.66 +/- 1.01 10.243% * 11.3506% (0.51 0.55 0.02) = 8.653% kept HA ASP- 115 - QG2 VAL 87 6.49 +/- 2.13 12.282% * 4.2621% (0.13 0.80 0.12) = 3.896% kept HA PRO 116 - QG2 VAL 87 5.29 +/- 1.76 16.562% * 2.8606% (0.20 0.35 0.14) = 3.526% kept HA LYS+ 113 - QG2 VAL 87 7.64 +/- 2.58 10.484% * 0.2710% (0.34 0.02 0.02) = 0.211% kept HA GLU- 107 - QG2 VAL 87 11.52 +/- 3.11 4.976% * 0.3998% (0.49 0.02 0.02) = 0.148% kept HA MET 97 - QG2 VAL 105 12.39 +/- 2.73 7.276% * 0.2227% (0.28 0.02 0.02) = 0.121% kept HA LYS+ 113 - QG2 VAL 105 9.47 +/- 2.36 5.747% * 0.2812% (0.35 0.02 0.02) = 0.120% kept HA PRO 116 - QG2 VAL 105 10.35 +/- 2.66 3.759% * 0.1694% (0.21 0.02 0.02) = 0.047% HA ASP- 115 - QG2 VAL 105 11.71 +/- 2.63 1.608% * 0.1106% (0.14 0.02 0.02) = 0.013% HA MET 97 - QG2 VAL 87 14.98 +/- 2.78 0.717% * 0.2146% (0.27 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3836 (7.99, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.622, support = 2.0, residual support = 4.02: HN LEU 43 - QG2 THR 38 5.10 +/- 1.07 83.223% * 98.5267% (0.62 2.00 4.02) = 99.884% kept HN MET 126 - QG2 THR 38 21.96 +/- 7.36 8.317% * 0.8150% (0.52 0.02 0.02) = 0.083% HN SER 27 - QG2 THR 38 14.68 +/- 1.72 6.250% * 0.3292% (0.21 0.02 0.02) = 0.025% HN LYS+ 111 - QG2 THR 38 19.33 +/- 2.01 2.209% * 0.3292% (0.21 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 1 structures by 0.27 A, kept. Peak 3837 (7.87, 1.42, 21.50 ppm): 3 chemical-shift based assignments, quality = 0.643, support = 3.53, residual support = 19.9: HN THR 38 - QG2 THR 38 2.75 +/- 0.66 83.484% * 85.8180% (0.65 3.60 20.45) = 97.382% kept HN LYS+ 44 - QG2 THR 38 6.63 +/- 1.22 13.863% * 13.8232% (0.35 1.06 0.02) = 2.605% kept HN LEU 90 - QG2 THR 38 13.40 +/- 3.87 2.653% * 0.3588% (0.49 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3838 (7.73, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.584, support = 2.46, residual support = 3.09: HN ALA 42 - QG2 THR 38 5.16 +/- 1.10 47.388% * 82.2518% (0.67 2.53 2.07) = 82.297% kept HN ALA 37 - QG2 THR 38 5.10 +/- 0.83 48.085% * 17.4222% (0.17 2.15 7.89) = 17.688% kept HN SER 124 - QG2 THR 38 19.58 +/- 6.19 2.701% * 0.1450% (0.15 0.02 0.02) = 0.008% HN VAL 125 - QG2 THR 38 21.71 +/- 6.37 1.826% * 0.1811% (0.19 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3839 (8.36, 1.32, 21.76 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 3.04, residual support = 11.1: O HN ALA 103 - QB ALA 103 2.69 +/- 0.39 85.745% * 99.6914% (0.83 10.0 3.04 11.15) = 99.986% kept HN GLU- 109 - QB ALA 103 9.69 +/- 2.39 5.232% * 0.0805% (0.67 1.0 0.02 0.02) = 0.005% HN GLY 71 - QB ALA 103 10.19 +/- 2.57 3.754% * 0.0973% (0.81 1.0 0.02 0.02) = 0.004% HN LYS+ 108 - QB ALA 103 9.16 +/- 1.86 3.421% * 0.1045% (0.87 1.0 0.02 0.02) = 0.004% HN GLU- 50 - QB ALA 103 11.88 +/- 3.06 1.848% * 0.0263% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3840 (8.24, 1.32, 21.76 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 1.18, residual support = 1.37: HN VAL 105 - QB ALA 103 4.36 +/- 0.83 36.761% * 24.2403% (0.30 1.67 2.00) = 56.420% kept HN GLY 58 - QB ALA 103 13.94 +/- 4.51 6.258% * 31.1946% (0.86 0.75 1.61) = 12.361% kept HN ASP- 115 - QB ALA 103 8.06 +/- 2.54 16.117% * 12.0979% (0.46 0.54 0.18) = 12.345% kept HN MET 118 - QB ALA 103 9.64 +/- 2.69 9.377% * 12.3307% (0.88 0.29 0.17) = 7.321% kept HN VAL 94 - QB ALA 103 8.31 +/- 1.47 9.459% * 11.1250% (0.33 0.70 0.02) = 6.663% kept HN THR 106 - QB ALA 103 6.79 +/- 0.97 10.911% * 6.4044% (0.53 0.25 0.02) = 4.424% kept HN LEU 67 - QB ALA 103 11.34 +/- 1.83 3.031% * 0.8487% (0.88 0.02 0.02) = 0.163% kept HN LYS+ 81 - QB ALA 103 11.89 +/- 2.65 2.887% * 0.8487% (0.88 0.02 0.02) = 0.155% kept HN SER 49 - QB ALA 103 12.38 +/- 2.40 2.560% * 0.7611% (0.79 0.02 0.02) = 0.123% kept HN GLU- 45 - QB ALA 103 12.21 +/- 2.17 2.639% * 0.1486% (0.15 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3841 (8.23, 1.11, 21.74 ppm): 40 chemical-shift based assignments, quality = 0.558, support = 2.56, residual support = 4.99: HN LYS+ 81 - QG2 THR 79 4.41 +/- 0.54 17.122% * 36.3138% (0.48 3.34 5.43) = 61.735% kept HN GLY 58 - QG2 THR 61 7.88 +/- 1.90 6.603% * 28.4293% (0.87 1.45 3.01) = 18.638% kept HN VAL 94 - QG2 THR 95 6.14 +/- 0.60 6.497% * 13.0966% (0.24 2.36 12.55) = 8.449% kept HN LEU 67 - QG2 THR 61 7.21 +/- 1.81 7.708% * 6.9106% (0.79 0.38 0.02) = 5.289% kept HN SER 49 - QG2 THR 61 6.81 +/- 1.91 8.739% * 3.8873% (0.91 0.19 0.02) = 3.373% kept HN GLU- 45 - QG2 THR 61 8.44 +/- 2.04 4.139% * 2.0739% (0.38 0.24 0.02) = 0.852% kept HN LYS+ 81 - QG2 THR 95 14.40 +/- 4.06 2.929% * 2.0068% (0.31 0.29 0.02) = 0.584% kept HN LEU 67 - QG2 THR 96 10.14 +/- 3.82 7.197% * 0.3229% (0.71 0.02 0.02) = 0.231% kept HN VAL 105 - QG2 THR 95 11.07 +/- 2.33 1.993% * 0.9381% (0.23 0.18 0.02) = 0.186% kept HN VAL 94 - QG2 THR 96 7.38 +/- 1.37 6.187% * 0.2557% (0.56 0.02 8.02) = 0.157% kept HN THR 106 - QG2 THR 96 13.94 +/- 3.83 5.878% * 0.1149% (0.25 0.02 0.02) = 0.067% HN VAL 94 - QG2 THR 79 13.49 +/- 3.09 3.651% * 0.1724% (0.38 0.02 0.02) = 0.062% HN LYS+ 81 - QG2 THR 96 14.89 +/- 3.66 1.479% * 0.3229% (0.71 0.02 0.02) = 0.047% HN LEU 67 - QG2 THR 95 11.07 +/- 2.88 2.771% * 0.1399% (0.31 0.02 0.02) = 0.038% HN VAL 105 - QG2 THR 96 11.81 +/- 2.76 1.154% * 0.2408% (0.53 0.02 0.02) = 0.028% HN SER 49 - QG2 THR 96 14.82 +/- 2.87 0.747% * 0.3714% (0.82 0.02 0.02) = 0.028% HN MET 118 - QG2 THR 79 15.68 +/- 3.91 1.065% * 0.2251% (0.50 0.02 0.02) = 0.024% HN VAL 105 - QG2 THR 79 12.79 +/- 3.07 1.421% * 0.1624% (0.36 0.02 0.02) = 0.023% HN MET 118 - QG2 THR 96 17.22 +/- 3.26 0.546% * 0.3338% (0.73 0.02 0.02) = 0.018% HN GLU- 45 - QG2 THR 96 12.43 +/- 2.94 1.176% * 0.1530% (0.34 0.02 0.02) = 0.018% HN MET 118 - QG2 THR 61 17.99 +/- 3.50 0.412% * 0.3730% (0.82 0.02 0.02) = 0.015% HN GLY 58 - QG2 THR 96 17.66 +/- 3.33 0.397% * 0.3521% (0.77 0.02 0.02) = 0.014% HN LEU 67 - QG2 THR 79 17.98 +/- 3.64 0.598% * 0.2177% (0.48 0.02 0.02) = 0.013% HN VAL 94 - QG2 THR 61 17.49 +/- 3.06 0.399% * 0.2857% (0.63 0.02 0.02) = 0.011% HN THR 106 - QG2 THR 79 13.24 +/- 3.49 1.387% * 0.0775% (0.17 0.02 0.02) = 0.011% HN VAL 105 - QG2 THR 61 17.47 +/- 2.81 0.342% * 0.2690% (0.59 0.02 0.02) = 0.009% HN LYS+ 81 - QG2 THR 61 21.58 +/- 4.16 0.254% * 0.3607% (0.79 0.02 0.02) = 0.009% HN SER 49 - QG2 THR 95 15.95 +/- 2.74 0.545% * 0.1609% (0.35 0.02 0.02) = 0.009% HN GLY 58 - QG2 THR 79 22.37 +/- 4.12 0.366% * 0.2374% (0.52 0.02 0.02) = 0.009% HN MET 118 - QG2 THR 95 17.02 +/- 3.64 0.567% * 0.1446% (0.32 0.02 0.02) = 0.008% HN ASP- 115 - QG2 THR 61 16.12 +/- 3.66 0.653% * 0.1037% (0.23 0.02 0.02) = 0.007% HN GLU- 45 - QG2 THR 95 13.49 +/- 2.36 0.892% * 0.0663% (0.15 0.02 0.02) = 0.006% HN GLY 58 - QG2 THR 95 18.42 +/- 3.45 0.386% * 0.1526% (0.34 0.02 0.02) = 0.006% HN SER 49 - QG2 THR 79 20.68 +/- 3.28 0.211% * 0.2504% (0.55 0.02 0.02) = 0.005% HN THR 106 - QG2 THR 95 13.06 +/- 2.84 0.984% * 0.0498% (0.11 0.02 0.02) = 0.005% HN ASP- 115 - QG2 THR 95 15.88 +/- 3.44 1.137% * 0.0402% (0.09 0.02 0.02) = 0.005% HN ASP- 115 - QG2 THR 96 15.87 +/- 2.97 0.434% * 0.0928% (0.20 0.02 0.02) = 0.004% HN ASP- 115 - QG2 THR 79 15.57 +/- 2.84 0.536% * 0.0626% (0.14 0.02 0.02) = 0.003% HN THR 106 - QG2 THR 61 19.69 +/- 3.33 0.226% * 0.1284% (0.28 0.02 0.02) = 0.003% HN GLU- 45 - QG2 THR 79 19.72 +/- 3.04 0.270% * 0.1032% (0.23 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3842 (7.83, 1.11, 21.74 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 3.09, residual support = 7.3: HN LYS+ 63 - QG2 THR 61 2.41 +/- 0.89 79.525% * 97.4467% (0.91 3.09 7.30) = 99.949% kept HN LYS+ 55 - QG2 THR 61 10.14 +/- 2.71 3.386% * 0.3322% (0.48 0.02 0.02) = 0.015% HN LYS+ 55 - QG2 THR 79 22.35 +/- 4.73 4.400% * 0.2005% (0.29 0.02 0.02) = 0.011% HN LYS+ 63 - QG2 THR 96 16.39 +/- 3.70 0.967% * 0.5639% (0.82 0.02 0.02) = 0.007% HN ALA 93 - QG2 THR 96 9.72 +/- 1.27 3.404% * 0.1258% (0.18 0.02 0.02) = 0.006% HN ALA 93 - QG2 THR 95 8.15 +/- 0.62 4.226% * 0.0545% (0.08 0.02 0.02) = 0.003% HN LYS+ 63 - QG2 THR 79 22.48 +/- 4.53 0.509% * 0.3803% (0.55 0.02 0.02) = 0.002% HN ALA 93 - QG2 THR 79 14.00 +/- 3.27 1.755% * 0.0848% (0.12 0.02 0.02) = 0.002% HN LYS+ 55 - QG2 THR 96 19.29 +/- 3.63 0.440% * 0.2974% (0.43 0.02 0.02) = 0.002% HN LYS+ 63 - QG2 THR 95 17.40 +/- 3.30 0.490% * 0.2444% (0.35 0.02 0.02) = 0.002% HN ALA 93 - QG2 THR 61 18.41 +/- 3.26 0.583% * 0.1406% (0.20 0.02 0.02) = 0.001% HN LYS+ 55 - QG2 THR 95 20.01 +/- 3.03 0.315% * 0.1289% (0.19 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3843 (8.33, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3844 (-0.03, -0.02, 22.27 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.03) kept Peak 3845 (-0.11, 1.42, 21.48 ppm): 1 chemical-shift based assignment, quality = 0.708, support = 0.967, residual support = 4.02: T QD1 LEU 43 - QG2 THR 38 3.77 +/- 1.62 100.000% *100.0000% (0.71 10.00 0.97 4.02) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.16 A, kept. Peak 3846 (2.23, 1.32, 21.79 ppm): 13 chemical-shift based assignments, quality = 0.753, support = 1.63, residual support = 2.12: HG3 GLU- 18 - QB ALA 103 6.31 +/- 3.46 26.377% * 35.4188% (0.82 1.91 2.98) = 64.498% kept HG3 MET 118 - QB ALA 103 10.60 +/- 3.54 11.671% * 18.1589% (0.88 0.91 0.17) = 14.631% kept HA1 GLY 58 - QB ALA 103 13.09 +/- 4.74 10.353% * 14.7789% (0.33 1.97 1.61) = 10.563% kept HG3 GLU- 75 - QB ALA 103 9.61 +/- 2.56 8.638% * 7.0248% (0.79 0.39 0.02) = 4.189% kept HG3 MET 126 - QB ALA 103 16.86 +/- 5.63 2.409% * 13.8550% (0.61 1.00 0.02) = 2.304% kept HB2 LYS+ 113 - QB ALA 103 8.54 +/- 1.94 5.685% * 3.7204% (0.20 0.83 0.02) = 1.460% kept HG3 GLU- 54 - QB ALA 103 14.37 +/- 5.85 5.259% * 2.6339% (0.30 0.38 0.02) = 0.956% kept HG3 GLU- 107 - QB ALA 103 9.47 +/- 2.57 5.908% * 1.7130% (0.79 0.09 0.02) = 0.699% kept HG2 GLU- 56 - QB ALA 103 15.39 +/- 5.24 2.546% * 1.5381% (0.54 0.13 0.02) = 0.270% kept HG3 GLU- 109 - QB ALA 103 10.24 +/- 3.40 11.420% * 0.3075% (0.68 0.02 0.02) = 0.242% kept HB2 GLU- 50 - QB ALA 103 12.18 +/- 3.79 3.656% * 0.3490% (0.77 0.02 0.02) = 0.088% HB3 PRO 52 - QB ALA 103 15.02 +/- 4.58 2.700% * 0.4014% (0.88 0.02 0.02) = 0.075% HB VAL 80 - QB ALA 103 11.75 +/- 2.66 3.380% * 0.1003% (0.22 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3847 (1.67, 1.08, 21.47 ppm): 18 chemical-shift based assignments, quality = 0.0869, support = 1.32, residual support = 1.98: T HB3 MET 97 - QG2 THR 95 5.81 +/- 1.91 24.880% * 70.5166% (0.11 10.00 1.22 1.06) = 69.995% kept T HB3 MET 97 - QG2 THR 96 5.06 +/- 1.07 27.212% * 27.3593% (0.03 10.00 1.57 4.17) = 29.703% kept HD3 LYS+ 55 - QG2 THR 61 8.54 +/- 2.91 11.099% * 0.2461% (0.06 1.00 0.08 0.02) = 0.109% kept T HB3 MET 97 - QG2 THR 61 13.71 +/- 2.86 2.967% * 0.7042% (0.07 10.00 0.02 0.02) = 0.083% HG3 ARG+ 84 - QG2 THR 95 13.42 +/- 3.48 4.016% * 0.1590% (0.15 1.00 0.02 0.02) = 0.025% HB3 MET 126 - QG2 THR 95 20.52 +/- 8.90 2.758% * 0.1865% (0.18 1.00 0.02 0.02) = 0.021% HB VAL 99 - QG2 THR 95 10.32 +/- 2.31 3.753% * 0.1001% (0.10 1.00 0.02 0.02) = 0.015% HB VAL 99 - QG2 THR 96 9.28 +/- 1.52 6.740% * 0.0302% (0.03 1.00 0.02 0.02) = 0.008% HB3 ARG+ 22 - QG2 THR 61 11.14 +/- 2.53 3.028% * 0.0611% (0.06 1.00 0.02 0.02) = 0.007% HB3 MET 126 - QG2 THR 96 20.91 +/- 8.57 2.802% * 0.0563% (0.05 1.00 0.02 0.02) = 0.006% HB3 ARG+ 22 - QG2 THR 95 14.02 +/- 2.77 1.497% * 0.1001% (0.10 1.00 0.02 0.02) = 0.006% HB VAL 99 - QG2 THR 61 14.67 +/- 3.89 2.336% * 0.0611% (0.06 1.00 0.02 0.02) = 0.006% HG3 ARG+ 84 - QG2 THR 96 14.08 +/- 2.85 2.075% * 0.0480% (0.05 1.00 0.02 0.02) = 0.004% HB3 MET 126 - QG2 THR 61 23.42 +/- 8.03 0.676% * 0.1138% (0.11 1.00 0.02 0.02) = 0.003% HD3 LYS+ 55 - QG2 THR 95 19.13 +/- 3.87 0.681% * 0.1001% (0.10 1.00 0.02 0.02) = 0.003% HG3 ARG+ 84 - QG2 THR 61 19.66 +/- 3.90 0.581% * 0.0970% (0.09 1.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - QG2 THR 96 13.06 +/- 2.17 1.843% * 0.0302% (0.03 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - QG2 THR 96 18.36 +/- 3.88 1.057% * 0.0302% (0.03 1.00 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3848 (1.83, 0.82, 21.38 ppm): 10 chemical-shift based assignments, quality = 0.402, support = 3.28, residual support = 20.3: T HB3 LYS+ 72 - QG1 VAL 94 4.69 +/- 2.94 20.458% * 65.1986% (0.34 10.00 3.77 20.56) = 64.659% kept HB VAL 73 - QG1 VAL 94 5.02 +/- 2.95 24.567% * 15.8676% (0.63 1.00 2.61 28.36) = 18.897% kept HB2 PRO 104 - QG1 VAL 94 4.39 +/- 2.23 24.220% * 6.4734% (0.31 1.00 2.17 2.28) = 7.600% kept HD3 LYS+ 72 - QG1 VAL 94 5.68 +/- 3.33 16.717% * 9.1084% (0.40 1.00 2.38 20.56) = 7.381% kept HG3 PRO 112 - QG1 VAL 94 11.36 +/- 4.24 10.718% * 2.7821% (0.72 1.00 0.40 0.02) = 1.446% kept HB3 PRO 59 - QG1 VAL 94 16.71 +/- 5.22 0.656% * 0.1376% (0.72 1.00 0.02 0.02) = 0.004% HB2 LYS+ 66 - QG1 VAL 94 13.26 +/- 2.72 0.648% * 0.1215% (0.63 1.00 0.02 0.02) = 0.004% HB2 PRO 59 - QG1 VAL 94 16.55 +/- 4.61 0.487% * 0.1454% (0.76 1.00 0.02 0.02) = 0.003% HB2 GLU- 109 - QG1 VAL 94 11.97 +/- 3.09 1.174% * 0.0598% (0.31 1.00 0.02 0.02) = 0.003% HD3 LYS+ 117 - QG1 VAL 94 13.64 +/- 2.75 0.357% * 0.1056% (0.55 1.00 0.02 0.02) = 0.002% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 3849 (1.99, 0.82, 21.38 ppm): 10 chemical-shift based assignments, quality = 0.385, support = 1.38, residual support = 2.0: T HB VAL 105 - QG1 VAL 94 6.12 +/- 2.64 18.564% * 76.8207% (0.40 10.00 1.22 1.54) = 74.329% kept HG3 PRO 104 - QG1 VAL 94 4.13 +/- 2.14 28.590% * 8.6123% (0.37 1.00 1.48 2.28) = 12.833% kept HB2 GLU- 18 - QG1 VAL 94 6.32 +/- 2.50 19.474% * 12.0603% (0.34 1.00 2.26 4.62) = 12.241% kept HB3 PRO 112 - QG1 VAL 94 11.81 +/- 3.74 5.506% * 1.0811% (0.17 1.00 0.41 0.02) = 0.310% kept HB2 PRO 112 - QG1 VAL 94 12.03 +/- 3.69 3.617% * 0.8504% (0.13 1.00 0.41 0.02) = 0.160% kept HB2 LYS+ 108 - QG1 VAL 94 11.88 +/- 2.84 4.592% * 0.2256% (0.72 1.00 0.02 0.02) = 0.054% HB3 GLU- 75 - QG1 VAL 94 7.48 +/- 2.62 13.104% * 0.0465% (0.15 1.00 0.02 0.02) = 0.032% HG2 PRO 86 - QG1 VAL 94 8.83 +/- 2.03 3.882% * 0.1543% (0.49 1.00 0.02 0.02) = 0.031% HG2 PRO 116 - QG1 VAL 94 10.94 +/- 1.90 2.392% * 0.0595% (0.19 1.00 0.02 0.02) = 0.007% HG2 GLU- 64 - QG1 VAL 94 17.42 +/- 2.75 0.279% * 0.0895% (0.28 1.00 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 3850 (4.01, 0.82, 21.38 ppm): 7 chemical-shift based assignments, quality = 0.673, support = 2.94, residual support = 11.7: HA ASN 89 - QG1 VAL 94 5.09 +/- 1.68 29.177% * 80.9612% (0.75 3.22 12.25) = 84.719% kept HB THR 95 - QG1 VAL 94 5.55 +/- 0.83 22.095% * 13.7795% (0.23 1.77 12.55) = 10.919% kept HA1 GLY 92 - QG1 VAL 94 4.63 +/- 1.21 32.274% * 3.5573% (0.23 0.46 0.02) = 4.118% kept HB THR 38 - QG1 VAL 94 12.49 +/- 3.44 7.403% * 0.3862% (0.58 0.02 0.02) = 0.103% kept HB3 SER 77 - QG1 VAL 94 9.87 +/- 2.37 6.392% * 0.4329% (0.65 0.02 0.02) = 0.099% HA LYS+ 44 - QG1 VAL 94 13.01 +/- 2.07 1.330% * 0.4967% (0.74 0.02 0.02) = 0.024% HB THR 39 - QG1 VAL 94 14.26 +/- 2.46 1.328% * 0.3862% (0.58 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3851 (3.89, 0.92, 21.03 ppm): 24 chemical-shift based assignments, quality = 0.303, support = 4.72, residual support = 20.4: O HA VAL 87 - QG2 VAL 87 2.98 +/- 0.29 20.497% * 17.4657% (0.20 10.0 1.00 4.17 27.63) = 39.948% kept T HB3 SER 88 - QG2 VAL 105 5.61 +/- 3.16 16.257% * 10.6121% (0.12 1.0 10.00 4.41 8.16) = 19.251% kept HA ASN 89 - QG2 VAL 105 4.86 +/- 1.55 7.390% * 18.7536% (0.56 1.0 1.00 7.52 24.04) = 15.465% kept T HB3 SER 88 - QG2 VAL 87 5.03 +/- 0.77 6.453% * 12.4316% (0.14 1.0 10.00 5.56 33.65) = 8.951% kept HD2 PRO 116 - QG2 VAL 87 5.17 +/- 1.77 12.006% * 4.7608% (0.64 1.0 1.00 1.69 0.14) = 6.378% kept HA ASN 89 - QG2 VAL 87 6.80 +/- 0.51 2.132% * 18.3745% (0.66 1.0 1.00 6.29 5.59) = 4.371% kept HD2 PRO 86 - QG2 VAL 87 5.74 +/- 0.58 3.355% * 10.9803% (0.67 1.0 1.00 3.70 19.61) = 4.110% kept HB2 SER 85 - QG2 VAL 87 6.25 +/- 0.64 2.600% * 1.8730% (0.40 1.0 1.00 1.05 0.13) = 0.544% kept HD2 PRO 86 - QG2 VAL 105 6.50 +/- 2.27 4.381% * 0.7688% (0.57 1.0 1.00 0.30 0.02) = 0.376% kept HA VAL 87 - QG2 VAL 105 7.71 +/- 2.67 2.628% * 0.6665% (0.17 1.0 1.00 0.89 0.14) = 0.195% kept HB2 SER 85 - QG2 VAL 105 5.75 +/- 2.42 8.930% * 0.1455% (0.34 1.0 1.00 0.10 0.02) = 0.145% kept T HA VAL 125 - QG2 VAL 105 16.45 +/- 6.03 1.976% * 0.4479% (0.51 1.0 10.00 0.02 0.02) = 0.099% T HB2 SER 77 - QG2 VAL 87 14.96 +/- 3.64 1.089% * 0.2583% (0.29 1.0 10.00 0.02 0.02) = 0.031% T HA LYS+ 44 - QG2 VAL 87 14.19 +/- 3.44 0.449% * 0.4724% (0.53 1.0 10.00 0.02 0.02) = 0.024% T HB3 SER 77 - QG2 VAL 105 11.60 +/- 3.11 1.221% * 0.1619% (0.18 1.0 10.00 0.02 0.02) = 0.022% T HB2 SER 77 - QG2 VAL 105 12.22 +/- 3.08 0.865% * 0.2205% (0.25 1.0 10.00 0.02 0.02) = 0.021% T HB3 SER 77 - QG2 VAL 87 14.59 +/- 3.30 0.733% * 0.1896% (0.21 1.0 10.00 0.02 0.02) = 0.016% T HA VAL 125 - QG2 VAL 87 16.21 +/- 3.91 0.261% * 0.5247% (0.59 1.0 10.00 0.02 0.02) = 0.015% T HA LYS+ 44 - QG2 VAL 105 14.80 +/- 2.70 0.255% * 0.4033% (0.46 1.0 10.00 0.02 0.02) = 0.011% HA THR 96 - QG2 VAL 105 11.43 +/- 3.02 4.916% * 0.0183% (0.21 1.0 1.00 0.02 0.02) = 0.010% T HA ILE 48 - QG2 VAL 87 14.00 +/- 3.62 0.296% * 0.2164% (0.24 1.0 10.00 0.02 0.02) = 0.007% HD2 PRO 116 - QG2 VAL 105 9.93 +/- 2.55 0.878% * 0.0481% (0.54 1.0 1.00 0.02 0.02) = 0.005% T HA ILE 48 - QG2 VAL 105 15.58 +/- 3.11 0.193% * 0.1847% (0.21 1.0 10.00 0.02 0.02) = 0.004% HA THR 96 - QG2 VAL 87 15.03 +/- 2.22 0.241% * 0.0214% (0.24 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3852 (1.86, 0.68, 21.81 ppm): 8 chemical-shift based assignments, quality = 0.806, support = 4.75, residual support = 16.9: HB3 LYS+ 72 - QG2 VAL 94 4.06 +/- 2.59 44.842% * 68.2391% (0.81 5.40 20.56) = 80.124% kept HB2 PRO 104 - QG2 VAL 94 5.38 +/- 2.36 25.339% * 28.8633% (0.83 2.23 2.28) = 19.151% kept HB3 ARG+ 84 - QG2 VAL 94 10.53 +/- 2.39 10.844% * 2.3555% (0.33 0.46 0.02) = 0.669% kept HG3 PRO 112 - QG2 VAL 94 12.11 +/- 4.26 12.133% * 0.1126% (0.36 0.02 0.02) = 0.036% HB2 LYS+ 66 - QG2 VAL 94 12.08 +/- 2.44 2.218% * 0.1551% (0.49 0.02 0.02) = 0.009% HG3 LYS+ 120 - QG2 VAL 94 15.43 +/- 4.41 2.346% * 0.0935% (0.30 0.02 0.02) = 0.006% HB3 PRO 59 - QG2 VAL 94 16.00 +/- 4.63 1.230% * 0.1126% (0.36 0.02 0.02) = 0.004% HB2 PRO 59 - QG2 VAL 94 15.74 +/- 4.04 1.048% * 0.0683% (0.22 0.02 0.02) = 0.002% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 3853 (1.36, 0.68, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 2.33, residual support = 2.52: HG LEU 74 - QG2 VAL 94 5.36 +/- 2.26 18.370% * 22.9863% (0.48 3.86 4.09) = 29.656% kept QB ALA 91 - QG2 VAL 94 4.82 +/- 1.22 21.420% * 16.6496% (0.86 1.55 3.60) = 25.048% kept HG13 ILE 19 - QG2 VAL 94 6.81 +/- 2.43 13.718% * 16.2985% (0.86 1.52 0.25) = 15.703% kept HB2 LEU 17 - QG2 VAL 94 6.82 +/- 2.99 16.130% * 12.6031% (0.46 2.19 1.01) = 14.278% kept HB3 LYS+ 20 - QG2 VAL 94 7.87 +/- 2.84 7.288% * 12.5983% (0.56 1.78 1.49) = 6.449% kept HG3 LYS+ 20 - QG2 VAL 94 8.55 +/- 2.94 5.671% * 10.9723% (0.70 1.25 1.49) = 4.370% kept HB2 LYS+ 20 - QG2 VAL 94 7.48 +/- 2.81 8.771% * 6.6233% (0.30 1.77 1.49) = 4.080% kept QG2 THR 39 - QG2 VAL 94 11.16 +/- 2.80 5.984% * 0.9189% (0.36 0.20 0.02) = 0.386% kept HG2 LYS+ 78 - QG2 VAL 94 12.33 +/- 2.37 1.653% * 0.1327% (0.53 0.02 0.02) = 0.015% HG3 ARG+ 22 - QG2 VAL 94 12.55 +/- 2.45 0.995% * 0.2169% (0.87 0.02 0.02) = 0.015% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 3854 (1.98, 0.68, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.412, support = 2.1, residual support = 2.92: HG3 PRO 104 - QG2 VAL 94 4.96 +/- 2.24 28.823% * 36.2897% (0.63 1.27 2.28) = 45.197% kept HB2 GLU- 18 - QG2 VAL 94 6.13 +/- 2.54 24.361% * 34.1203% (0.22 3.48 4.62) = 35.916% kept HB VAL 105 - QG2 VAL 94 7.52 +/- 2.57 17.029% * 20.6108% (0.27 1.70 1.54) = 15.166% kept HB3 GLU- 75 - QG2 VAL 94 6.88 +/- 2.62 17.421% * 4.0854% (0.14 0.65 0.02) = 3.075% kept HG2 PRO 86 - QG2 VAL 94 9.69 +/- 2.13 3.403% * 3.4591% (0.36 0.21 0.02) = 0.509% kept HB2 LYS+ 108 - QG2 VAL 94 13.29 +/- 3.08 2.738% * 0.7857% (0.87 0.02 0.02) = 0.093% HB3 GLU- 109 - QG2 VAL 94 13.05 +/- 3.53 1.824% * 0.1964% (0.22 0.02 0.02) = 0.015% HB VAL 122 - QG2 VAL 94 14.92 +/- 5.06 1.801% * 0.1753% (0.19 0.02 0.02) = 0.014% HG3 PRO 116 - QG2 VAL 94 10.92 +/- 1.90 1.871% * 0.1215% (0.13 0.02 0.02) = 0.010% HG2 GLU- 64 - QG2 VAL 94 16.23 +/- 2.59 0.729% * 0.1558% (0.17 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3855 (1.45, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3856 (8.18, 0.73, 22.10 ppm): 6 chemical-shift based assignments, quality = 0.0168, support = 0.628, residual support = 0.14: HN SER 41 - QG2 VAL 94 13.09 +/- 2.50 15.318% * 84.5224% (0.02 0.75 0.16) = 83.318% kept HN ALA 33 - QG2 VAL 94 9.45 +/- 2.30 30.322% * 3.5388% (0.02 0.02 0.02) = 6.905% kept HN LYS+ 120 - QG2 VAL 94 14.54 +/- 3.74 13.139% * 4.5389% (0.03 0.02 0.02) = 3.838% kept HN LYS+ 117 - QG2 VAL 94 12.86 +/- 2.50 16.551% * 2.4362% (0.02 0.02 0.02) = 2.595% kept HN ASN 119 - QG2 VAL 94 14.58 +/- 3.18 9.564% * 4.1528% (0.03 0.02 0.02) = 2.556% kept HN GLU- 45 - QG2 VAL 94 12.35 +/- 2.00 15.107% * 0.8110% (0.01 0.02 0.02) = 0.788% kept Distance limit 5.50 A violated in 14 structures by 2.35 A, kept. Not enough quality. Peak unassigned. Peak 3857 (8.73, 0.73, 22.10 ppm): 4 chemical-shift based assignments, quality = 0.0163, support = 0.399, residual support = 0.297: HN VAL 40 - QG2 VAL 94 12.69 +/- 2.67 20.343% * 86.2604% (0.01 0.50 0.37) = 79.679% kept HN ILE 101 - QG2 VAL 94 7.46 +/- 1.86 58.487% * 6.2110% (0.03 0.02 0.02) = 16.494% kept HN GLU- 56 - QG2 VAL 94 16.64 +/- 3.54 11.430% * 6.4789% (0.03 0.02 0.02) = 3.362% kept HN VAL 62 - QG2 VAL 94 15.33 +/- 2.46 9.740% * 1.0497% (0.00 0.02 0.02) = 0.464% kept Distance limit 5.50 A violated in 11 structures by 1.78 A, kept. Not enough quality. Peak unassigned. Peak 3858 (4.27, 0.68, 21.70 ppm): 15 chemical-shift based assignments, quality = 0.644, support = 5.24, residual support = 22.8: HA VAL 73 - QG2 VAL 94 3.81 +/- 2.71 33.860% * 43.4029% (0.59 6.48 28.36) = 73.112% kept HA ASN 89 - QG2 VAL 94 6.15 +/- 1.64 12.393% * 25.0434% (0.85 2.61 12.25) = 15.440% kept HA LEU 90 - QG2 VAL 94 6.94 +/- 2.27 13.037% * 5.8537% (0.36 1.45 0.59) = 3.797% kept HA ALA 91 - QG2 VAL 94 7.20 +/- 1.22 6.926% * 8.3173% (0.90 0.82 3.60) = 2.866% kept HA SER 85 - QG2 VAL 94 8.64 +/- 2.21 8.743% * 3.8032% (0.92 0.37 0.02) = 1.654% kept HA ARG+ 84 - QG2 VAL 94 9.73 +/- 2.08 5.046% * 5.5860% (0.95 0.52 0.02) = 1.402% kept HA GLU- 75 - QG2 VAL 94 7.39 +/- 2.32 4.315% * 5.9078% (0.85 0.61 0.02) = 1.268% kept HA THR 106 - QG2 VAL 94 9.53 +/- 2.23 7.725% * 1.0597% (0.50 0.19 0.02) = 0.407% kept HA2 GLY 114 - QG2 VAL 94 12.63 +/- 3.06 3.366% * 0.1220% (0.54 0.02 0.02) = 0.020% HD3 PRO 59 - QG2 VAL 94 15.42 +/- 3.94 1.091% * 0.2080% (0.92 0.02 0.02) = 0.011% HA VAL 65 - QG2 VAL 94 13.78 +/- 2.34 0.784% * 0.2136% (0.94 0.02 0.02) = 0.008% HA PRO 52 - QG2 VAL 94 17.43 +/- 3.40 0.422% * 0.2080% (0.92 0.02 0.02) = 0.004% HA LYS+ 108 - QG2 VAL 94 13.01 +/- 3.47 1.038% * 0.0665% (0.29 0.02 0.02) = 0.003% HA GLU- 56 - QG2 VAL 94 17.85 +/- 3.74 0.454% * 0.1480% (0.65 0.02 0.02) = 0.003% HA PRO 59 - QG2 VAL 94 15.81 +/- 4.34 0.799% * 0.0599% (0.26 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3859 (2.75, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3860 (2.95, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3861 (9.37, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3862 (8.18, 1.38, 22.40 ppm): 6 chemical-shift based assignments, quality = 0.412, support = 1.97, residual support = 3.8: HN SER 41 - QG2 THR 39 3.85 +/- 0.57 55.078% * 92.0000% (0.41 1.99 3.85) = 98.783% kept HN ALA 33 - QG2 THR 39 9.90 +/- 3.41 14.324% * 1.8789% (0.83 0.02 0.02) = 0.525% kept HN LYS+ 117 - QG2 THR 39 18.74 +/- 4.82 11.915% * 1.3644% (0.60 0.02 0.02) = 0.317% kept HN ASN 119 - QG2 THR 39 20.13 +/- 4.68 4.534% * 2.1279% (0.94 0.02 0.02) = 0.188% kept HN GLU- 45 - QG2 THR 39 7.17 +/- 1.25 12.610% * 0.5008% (0.22 0.02 0.02) = 0.123% kept HN LYS+ 120 - QG2 THR 39 20.37 +/- 4.89 1.540% * 2.1279% (0.94 0.02 0.02) = 0.064% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3863 (8.08, -0.03, 22.30 ppm): 3 chemical-shift based assignments, quality = 0.336, support = 0.02, residual support = 0.879: HN LYS+ 110 - QD1 LEU 74 12.51 +/- 2.50 37.074% * 38.3453% (0.37 0.02 0.02) = 42.020% kept HN CYS 121 - QD1 LEU 74 12.81 +/- 5.46 32.909% * 38.3453% (0.37 0.02 1.33) = 37.299% kept HN VAL 122 - QD1 LEU 74 13.21 +/- 5.67 30.017% * 23.3094% (0.22 0.02 1.81) = 20.681% kept Distance limit 5.50 A violated in 15 structures by 4.06 A, eliminated. Peak unassigned. Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.359, support = 3.53, residual support = 21.3: QE TYR 83 - QD1 LEU 74 6.71 +/- 2.93 68.860% * 99.4855% (0.36 3.54 21.35) = 99.767% kept HZ3 TRP 51 - QD1 LEU 74 10.75 +/- 2.63 31.140% * 0.5145% (0.33 0.02 0.02) = 0.233% kept Distance limit 5.50 A violated in 6 structures by 1.24 A, kept. Peak 3865 (4.97, -0.03, 22.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3866 (1.16, 0.11, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3867 (2.65, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3868 (3.92, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3869 (1.15, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3870 (0.72, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3871 (2.15, 0.89, 22.12 ppm): 16 chemical-shift based assignments, quality = 0.618, support = 4.15, residual support = 49.0: O T HB VAL 47 - QG1 VAL 47 2.13 +/- 0.01 42.967% * 77.0235% (0.74 10.0 10.00 4.15 48.96) = 77.028% kept O T HB VAL 47 - QG2 VAL 47 2.11 +/- 0.02 43.955% * 22.4448% (0.22 10.0 10.00 4.15 48.96) = 22.963% kept HB2 ASP- 28 - QG1 VAL 47 8.91 +/- 1.86 1.151% * 0.0770% (0.74 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 28 - QG2 VAL 47 9.59 +/- 2.58 3.665% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - QG1 VAL 47 8.20 +/- 2.81 2.087% * 0.0236% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - QG1 VAL 47 13.46 +/- 3.18 0.658% * 0.0649% (0.62 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - QG1 VAL 47 12.34 +/- 2.82 0.439% * 0.0910% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - QG1 VAL 47 18.47 +/- 3.82 0.159% * 0.0953% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 47 8.85 +/- 2.93 2.020% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 47 13.19 +/- 3.09 0.495% * 0.0265% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 47 14.36 +/- 3.54 0.625% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 47 14.38 +/- 2.56 0.234% * 0.0468% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG2 VAL 47 19.26 +/- 4.32 0.257% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 47 12.05 +/- 2.78 0.467% * 0.0130% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 15.36 +/- 2.84 0.185% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG2 VAL 47 12.90 +/- 3.10 0.636% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3872 (0.89, 0.90, 22.11 ppm): 2 diagonal assignments: QG1 VAL 47 - QG1 VAL 47 (0.90) kept QG2 VAL 47 - QG2 VAL 47 (0.15) kept Peak 3873 (0.94, 0.95, 22.08 ppm): 1 diagonal assignment: QG2 VAL 62 - QG2 VAL 62 (0.23) kept Peak 3874 (1.95, 0.93, 22.15 ppm): 20 chemical-shift based assignments, quality = 0.276, support = 0.551, residual support = 0.329: HB3 LYS+ 55 - QG2 VAL 62 8.21 +/- 3.26 15.199% * 63.0983% (0.29 1.00 0.66 0.40) = 81.643% kept HB ILE 29 - QG1 VAL 47 6.65 +/- 1.73 15.841% * 3.6499% (0.08 1.00 0.14 0.02) = 4.922% kept HG3 PRO 31 - QG1 VAL 47 7.41 +/- 2.94 18.263% * 2.2915% (0.35 1.00 0.02 0.02) = 3.563% kept T HB ILE 29 - QG2 VAL 62 8.85 +/- 2.10 7.714% * 4.5867% (0.07 10.00 0.02 0.02) = 3.012% kept HB3 LYS+ 55 - QG1 VAL 47 9.09 +/- 2.36 11.285% * 2.2361% (0.34 1.00 0.02 0.02) = 2.148% kept HG3 PRO 31 - QG2 VAL 62 9.62 +/- 2.42 7.526% * 1.9489% (0.30 1.00 0.02 0.02) = 1.249% kept HG3 PRO 116 - QG1 VAL 47 13.94 +/- 3.21 4.995% * 2.3744% (0.36 1.00 0.02 0.02) = 1.010% kept HB2 GLU- 75 - QG1 VAL 47 14.23 +/- 3.51 2.392% * 1.8513% (0.28 1.00 0.02 0.02) = 0.377% kept HB VAL 122 - QG1 VAL 47 18.74 +/- 4.80 1.958% * 2.2361% (0.34 1.00 0.02 0.02) = 0.373% kept HB2 GLU- 75 - QG2 VAL 62 16.55 +/- 3.69 1.759% * 1.5745% (0.24 1.00 0.02 0.02) = 0.236% kept HB2 PRO 116 - QG1 VAL 47 14.49 +/- 3.13 2.449% * 1.0860% (0.17 1.00 0.02 0.02) = 0.226% kept HG3 PRO 116 - QG2 VAL 62 16.31 +/- 2.69 1.201% * 2.0194% (0.31 1.00 0.02 0.02) = 0.207% kept HB VAL 122 - QG2 VAL 62 21.19 +/- 4.43 1.199% * 1.9018% (0.29 1.00 0.02 0.02) = 0.194% kept HG3 PRO 104 - QG1 VAL 47 13.94 +/- 2.58 2.033% * 0.9959% (0.15 1.00 0.02 0.02) = 0.172% kept HB3 GLU- 109 - QG1 VAL 47 19.37 +/- 4.19 0.835% * 2.1725% (0.33 1.00 0.02 0.02) = 0.154% kept HG2 PRO 112 - QG1 VAL 47 16.10 +/- 3.10 1.303% * 1.2745% (0.19 1.00 0.02 0.02) = 0.141% kept HB3 GLU- 109 - QG2 VAL 62 20.75 +/- 4.63 0.638% * 1.8477% (0.28 1.00 0.02 0.02) = 0.100% kept HG3 PRO 104 - QG2 VAL 62 15.88 +/- 2.30 1.306% * 0.8470% (0.13 1.00 0.02 0.02) = 0.094% HB2 PRO 116 - QG2 VAL 62 16.89 +/- 2.82 1.144% * 0.9237% (0.14 1.00 0.02 0.02) = 0.090% HG2 PRO 112 - QG2 VAL 62 17.84 +/- 3.13 0.960% * 1.0839% (0.17 1.00 0.02 0.02) = 0.089% Distance limit 4.53 A violated in 3 structures by 0.58 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 3875 (0.93, 0.93, 22.15 ppm): 2 diagonal assignments: QG2 VAL 62 - QG2 VAL 62 (0.18) kept QG1 VAL 47 - QG1 VAL 47 (0.07) kept Peak 3876 (4.35, 0.96, 22.04 ppm): 10 chemical-shift based assignments, quality = 0.111, support = 4.05, residual support = 30.8: T HB THR 61 - QG2 VAL 62 4.25 +/- 0.43 55.952% * 94.7649% (0.11 10.00 4.08 31.02) = 99.256% kept HA LYS+ 60 - QG2 VAL 62 7.37 +/- 0.33 11.794% * 1.5707% (0.02 1.00 1.75 0.12) = 0.347% kept HA1 GLY 26 - QG2 VAL 62 10.37 +/- 4.13 11.090% * 1.5250% (0.10 1.00 0.34 0.02) = 0.317% kept T HA VAL 73 - QG2 VAL 62 15.25 +/- 3.32 2.016% * 1.0044% (0.12 10.00 0.02 0.02) = 0.038% T HA VAL 94 - QG2 VAL 62 16.44 +/- 3.33 1.545% * 0.8905% (0.10 10.00 0.02 0.02) = 0.026% HA2 GLY 26 - QG2 VAL 62 10.01 +/- 3.73 11.587% * 0.0540% (0.06 1.00 0.02 0.02) = 0.012% HA ASN 89 - QG2 VAL 62 15.65 +/- 2.12 1.485% * 0.0826% (0.10 1.00 0.02 0.02) = 0.002% HA LYS+ 117 - QG2 VAL 62 17.49 +/- 3.44 1.163% * 0.0664% (0.08 1.00 0.02 0.02) = 0.001% HA THR 38 - QG2 VAL 62 14.36 +/- 1.94 1.893% * 0.0256% (0.03 1.00 0.02 0.02) = 0.001% HA PRO 112 - QG2 VAL 62 17.64 +/- 3.30 1.474% * 0.0158% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3877 (7.07, 0.95, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.187, support = 0.02, residual support = 0.02: QD TYR 83 - QG2 VAL 62 16.99 +/- 3.70 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 11.49 A, eliminated. Peak unassigned. Peak 3878 (6.87, 1.32, 21.79 ppm): 3 chemical-shift based assignments, quality = 0.622, support = 0.889, residual support = 2.12: QD PHE 21 - QB ALA 103 7.14 +/- 2.50 48.990% * 41.3394% (0.71 0.75 2.39) = 56.898% kept HZ PHE 21 - QB ALA 103 9.25 +/- 3.07 27.007% * 41.9971% (0.40 1.36 2.39) = 31.865% kept HD21 ASN 119 - QB ALA 103 11.17 +/- 3.56 24.003% * 16.6635% (0.83 0.26 0.02) = 11.237% kept Distance limit 5.50 A violated in 7 structures by 1.21 A, kept. Peak 3879 (3.18, 1.42, 21.49 ppm): 5 chemical-shift based assignments, quality = 0.583, support = 1.51, residual support = 4.95: HB3 PHE 34 - QG2 THR 38 4.26 +/- 1.04 57.454% * 82.4579% (0.62 1.59 5.51) = 89.785% kept HD3 PRO 35 - QG2 THR 38 5.75 +/- 1.80 33.669% * 15.8913% (0.24 0.80 0.02) = 10.140% kept HD3 ARG+ 84 - QG2 THR 38 16.63 +/- 3.16 1.985% * 1.1569% (0.69 0.02 0.02) = 0.044% HA1 GLY 58 - QG2 THR 38 14.34 +/- 3.13 4.542% * 0.2358% (0.14 0.02 0.02) = 0.020% HD2 ARG+ 53 - QG2 THR 38 16.50 +/- 3.60 2.351% * 0.2581% (0.15 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3880 (2.87, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3881 (1.58, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3882 (4.49, 4.18, 62.74 ppm): 1 diagonal assignment: HA VAL 73 - HA VAL 73 (0.06) kept Peak 3883 (4.18, 4.18, 62.74 ppm): 1 diagonal assignment: HA VAL 73 - HA VAL 73 (0.02) kept Peak 3884 (1.98, 4.38, 63.05 ppm): 10 chemical-shift based assignments, quality = 0.295, support = 2.36, residual support = 3.15: T HB3 GLU- 75 - HA VAL 73 6.47 +/- 1.46 23.021% * 52.8739% (0.12 10.00 2.31 1.55) = 52.732% kept HG3 PRO 104 - HA VAL 73 6.29 +/- 3.40 30.821% * 27.5386% (0.56 1.00 2.30 5.88) = 36.770% kept HB VAL 105 - HA VAL 73 9.40 +/- 3.65 12.620% * 16.3991% (0.24 1.00 3.22 1.90) = 8.966% kept HB2 GLU- 18 - HA VAL 73 8.75 +/- 2.55 13.467% * 2.4524% (0.19 1.00 0.60 0.17) = 1.431% kept HB2 LYS+ 108 - HA VAL 73 16.49 +/- 3.80 2.452% * 0.3288% (0.77 1.00 0.02 0.02) = 0.035% HG2 PRO 86 - HA VAL 73 11.35 +/- 2.57 5.490% * 0.1355% (0.32 1.00 0.02 0.02) = 0.032% HG3 PRO 116 - HA VAL 73 12.56 +/- 2.64 5.792% * 0.0509% (0.12 1.00 0.02 0.02) = 0.013% HB VAL 122 - HA VAL 73 17.08 +/- 6.75 3.809% * 0.0734% (0.17 1.00 0.02 0.02) = 0.012% HB3 GLU- 109 - HA VAL 73 16.08 +/- 3.24 1.844% * 0.0822% (0.19 1.00 0.02 0.02) = 0.007% HG2 GLU- 64 - HA VAL 73 19.51 +/- 3.06 0.686% * 0.0652% (0.15 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3885 (1.84, 4.38, 63.05 ppm): 10 chemical-shift based assignments, quality = 0.493, support = 3.45, residual support = 20.0: O T HB VAL 73 - HA VAL 73 2.50 +/- 0.23 61.212% * 32.9484% (0.50 10.0 10.00 3.10 23.15) = 72.091% kept T HB2 PRO 104 - HA VAL 73 6.71 +/- 3.34 13.226% * 30.8921% (0.47 1.0 10.00 4.53 5.88) = 14.605% kept T HB3 LYS+ 72 - HA VAL 73 4.63 +/- 0.32 10.805% * 32.9484% (0.50 1.0 10.00 4.16 18.64) = 12.726% kept HD3 LYS+ 72 - HA VAL 73 6.47 +/- 1.07 6.110% * 2.5300% (0.26 1.0 1.00 2.91 18.64) = 0.552% kept T HB2 LYS+ 66 - HA VAL 73 14.26 +/- 3.35 0.713% * 0.4915% (0.74 1.0 10.00 0.02 0.02) = 0.013% HG3 PRO 112 - HA VAL 73 14.79 +/- 4.02 6.608% * 0.0509% (0.77 1.0 1.00 0.02 0.02) = 0.012% HB3 PRO 59 - HA VAL 73 19.27 +/- 4.88 0.325% * 0.0509% (0.77 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 59 - HA VAL 73 18.99 +/- 4.25 0.280% * 0.0482% (0.73 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA VAL 73 16.34 +/- 3.46 0.398% * 0.0268% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA VAL 73 16.26 +/- 2.90 0.323% * 0.0127% (0.19 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 3886 (0.10, 1.31, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 37 with multiple assignment possibilities : 1019 with given assignment possibilities : 0 with unique volume contribution : 192 with multiple volume contributions : 864 eliminated by violation filter : 69 Peaks: selected : 1897 without assignment : 836 with assignment : 1061 with unique assignment : 312 with multiple assignment : 749 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 : 1061 Atoms with eliminated volume contribution > 2.5: QB ALA 33 5.4 HA LYS+ 44 5.7 HA1 GLY 58 11.2 HA PRO 59 2.9 QG2 VAL 62 3.7 HN LYS+ 66 2.7 HA ILE 68 2.8 HB3 SER 69 4.0 QB ALA 70 2.8 HA VAL 73 3.7 HG LEU 74 9.7 QD1 LEU 74 4.0 QD2 LEU 74 3.0 HB2 ARG+ 84 2.5 HG3 ARG+ 84 5.0 HB2 PRO 86 2.9 HG3 PRO 86 3.0 HA ASN 89 13.2 QD1 ILE 100 6.0 QG2 ILE 101 7.1 QD1 ILE 101 6.0 QB ALA 103 3.5 HG3 LYS+ 108 6.7 QG2 VAL 125 4.0 HB3 MET 126 3.7 Peak 2 (7.92, 7.88, 143.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (4.80, 7.84, 143.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (4.79, 7.77, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 5 (4.81, 7.66, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 6 (4.79, 7.41, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.80, 7.34, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (4.80, 7.20, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (4.81, 7.15, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (4.81, 7.08, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.81, 7.03, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (4.80, 6.94, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (4.80, 6.89, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.80, 6.82, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 15 (4.79, 6.75, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (4.80, 6.71, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (4.79, 6.65, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (4.81, 6.61, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.81, 6.52, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (4.81, 6.40, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.81, 6.32, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (4.81, 6.24, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (4.81, 6.18, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (4.80, 6.01, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (4.80, 5.96, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (4.81, 5.83, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (4.81, 5.79, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.81, 5.73, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (4.81, 5.65, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 30 (4.81, 5.52, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (4.81, 5.47, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.81, 5.39, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.81, 5.32, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (4.81, 5.12, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (4.74, 13.02, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (4.75, 12.95, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (4.75, 12.89, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (4.76, 12.72, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (4.68, 5.69, 143.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (4.62, 5.13, 143.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (-0.72, 5.12, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (-0.77, 5.16, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.98, 13.02, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (2.98, 12.94, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.97, 12.84, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (2.98, 12.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (2.98, 12.58, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 48 (2.98, 12.49, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 49 (2.98, 12.37, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (2.98, 12.26, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (2.97, 12.11, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 52 (2.98, 12.06, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (2.98, 12.00, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (2.99, 11.73, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (2.98, 11.67, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (2.98, 11.56, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (2.99, 10.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 58 (2.99, 10.04, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.99, 9.53, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (2.99, 7.66, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (2.98, 6.93, 141.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 62 (2.98, 6.87, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 63 (2.98, 6.79, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (2.99, 6.68, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (2.98, 6.61, 141.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.98, 6.53, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (2.98, 6.46, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (2.99, 6.40, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (2.98, 6.29, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.99, 6.20, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (2.99, 6.08, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.98, 6.01, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (2.98, 5.93, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (2.98, 5.87, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (2.98, 5.81, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (2.98, 5.70, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (2.98, 5.63, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (2.98, 5.53, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (2.98, 5.50, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (2.98, 5.42, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (2.98, 5.36, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (2.98, 5.29, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (2.98, 5.24, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 84 (2.98, 5.21, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 85 (2.98, 5.12, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (2.97, 12.33, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (7.92, 7.88, 140.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.71, 7.67, 138.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (3.44, 7.05, 133.69 ppm): 9 chemical-shift based assignments, quality = 0.549, support = 1.73, residual support = 4.58: T HA VAL 80 - QD TYR 83 3.48 +/- 0.88 62.271% * 90.1753% (0.55 10.00 1.75 4.68) = 97.988% kept HB THR 79 - QD TYR 83 6.32 +/- 1.30 18.878% * 4.0096% (0.89 1.00 0.48 0.02) = 1.321% kept HA ASN 89 - QD TYR 83 8.80 +/- 1.69 7.937% * 4.7975% (0.36 1.00 1.41 0.02) = 0.664% kept HB2 SER 69 - QD TYR 83 15.88 +/- 3.42 1.202% * 0.6129% (0.86 1.00 0.08 0.02) = 0.013% HA VAL 62 - QD TYR 83 20.62 +/- 4.76 2.671% * 0.1783% (0.95 1.00 0.02 0.02) = 0.008% HD3 PRO 31 - QD TYR 83 13.77 +/- 3.87 3.342% * 0.0281% (0.15 1.00 0.02 0.02) = 0.002% HA THR 39 - QD TYR 83 19.81 +/- 3.82 0.699% * 0.1321% (0.70 1.00 0.02 0.02) = 0.002% HA1 GLY 71 - QD TYR 83 13.39 +/- 3.36 1.851% * 0.0319% (0.17 1.00 0.02 0.02) = 0.001% HA ILE 48 - QD TYR 83 18.20 +/- 4.02 1.148% * 0.0344% (0.18 1.00 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 259 (7.68, 7.05, 133.65 ppm): 1 chemical-shift based assignment, quality = 0.717, support = 5.57, residual support = 70.4: * HN TYR 83 - QD TYR 83 2.60 +/- 0.62 100.000% *100.0000% (0.72 5.57 70.38) = 100.000% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 272 (4.67, 7.06, 133.71 ppm): 7 chemical-shift based assignments, quality = 0.92, support = 4.54, residual support = 69.6: * HA TYR 83 - QD TYR 83 2.98 +/- 0.69 73.363% * 88.5603% (0.93 4.58 70.38) = 98.823% kept HA ASN 89 - QD TYR 83 8.80 +/- 1.69 7.166% * 10.2595% (0.35 1.41 0.02) = 1.118% kept HA LYS+ 120 - QD TYR 83 13.66 +/- 5.57 5.028% * 0.2500% (0.60 0.02 0.02) = 0.019% HA ASN 119 - QD TYR 83 13.13 +/- 4.52 4.188% * 0.2954% (0.71 0.02 0.02) = 0.019% HA LYS+ 20 - QD TYR 83 11.94 +/- 3.87 9.243% * 0.1193% (0.29 0.02 0.02) = 0.017% HA THR 61 - QD TYR 83 20.00 +/- 4.42 0.579% * 0.2500% (0.60 0.02 0.02) = 0.002% HA ASP- 36 - QD TYR 83 19.36 +/- 3.29 0.434% * 0.2655% (0.64 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 273 (3.35, 7.06, 133.69 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 3.71, residual support = 70.3: O T HB3 TYR 83 - QD TYR 83 2.51 +/- 0.16 96.259% * 97.7674% (0.84 10.0 10.00 3.71 70.38) = 99.911% kept HA ASN 89 - QD TYR 83 8.80 +/- 1.69 3.741% * 2.2326% (0.27 1.0 1.00 1.41 0.02) = 0.089% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 274 (7.33, 7.32, 133.43 ppm): 1 diagonal assignment: * QD PHE 34 - QD PHE 34 (0.75) kept Peak 280 (7.05, 7.05, 133.60 ppm): 1 diagonal assignment: * QD TYR 83 - QD TYR 83 (0.94) kept Peak 286 (3.16, 7.32, 133.39 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 3.87, residual support = 48.6: O T HB3 PHE 34 - QD PHE 34 2.53 +/- 0.19 69.539% * 91.3905% (0.86 10.0 10.00 3.93 49.87) = 97.378% kept HD3 PRO 35 - QD PHE 34 4.20 +/- 0.62 20.826% * 8.1840% (0.89 1.0 1.00 1.73 0.11) = 2.612% kept HB3 HIS+ 98 - QD PHE 34 9.61 +/- 3.79 7.936% * 0.0513% (0.48 1.0 1.00 0.02 0.02) = 0.006% T HA1 GLY 58 - QD PHE 34 14.76 +/- 3.16 0.924% * 0.2341% (0.22 1.0 10.00 0.02 0.02) = 0.003% HD2 ARG+ 53 - QD PHE 34 17.40 +/- 3.43 0.365% * 0.0805% (0.76 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 84 - QD PHE 34 15.90 +/- 2.74 0.410% * 0.0596% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 288 (2.61, 7.32, 133.37 ppm): 6 chemical-shift based assignments, quality = 0.744, support = 3.81, residual support = 49.6: * O T HB2 PHE 34 - QD PHE 34 2.48 +/- 0.15 90.055% * 87.4548% (0.74 10.0 10.00 3.82 49.87) = 99.491% kept HE2 LYS+ 20 - QD PHE 34 8.93 +/- 1.82 3.441% * 11.2184% (0.81 1.0 1.00 2.35 0.81) = 0.488% kept T HA1 GLY 58 - QD PHE 34 14.76 +/- 3.16 1.106% * 1.1355% (0.97 1.0 10.00 0.02 0.02) = 0.016% HB3 ASP- 36 - QD PHE 34 7.65 +/- 1.47 4.805% * 0.0766% (0.65 1.0 1.00 0.02 0.02) = 0.005% HB2 ASP- 25 - QD PHE 34 18.34 +/- 1.55 0.259% * 0.0993% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - QD PHE 34 17.44 +/- 2.68 0.333% * 0.0155% (0.13 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 289 (1.57, 7.32, 133.45 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 4.23, residual support = 33.1: T HB ILE 19 - QD PHE 34 4.75 +/- 1.24 23.737% * 55.1764% (0.96 10.00 3.98 31.42) = 54.511% kept T HB3 LYS+ 32 - QD PHE 34 4.51 +/- 0.65 24.981% * 31.5173% (0.55 10.00 4.77 35.82) = 32.770% kept T HD3 LYS+ 32 - QD PHE 34 4.13 +/- 1.24 33.284% * 8.5895% (0.15 10.00 4.13 35.82) = 11.899% kept HG LEU 17 - QD PHE 34 8.76 +/- 2.34 6.170% * 1.5728% (0.95 1.00 0.58 3.98) = 0.404% kept T HB3 LEU 90 - QD PHE 34 13.02 +/- 3.98 3.347% * 2.5180% (0.55 10.00 0.16 0.02) = 0.351% kept T HD3 LYS+ 60 - QD PHE 34 14.57 +/- 4.27 2.511% * 0.5266% (0.92 10.00 0.02 0.02) = 0.055% HG3 LYS+ 60 - QD PHE 34 15.26 +/- 4.83 3.909% * 0.0555% (0.97 1.00 0.02 0.02) = 0.009% HG13 ILE 29 - QD PHE 34 11.12 +/- 0.91 1.466% * 0.0250% (0.43 1.00 0.02 0.02) = 0.002% QG2 THR 24 - QD PHE 34 15.44 +/- 1.89 0.595% * 0.0190% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.41, 7.32, 133.40 ppm): 11 chemical-shift based assignments, quality = 0.955, support = 2.17, residual support = 5.37: T QG2 THR 38 - QD PHE 34 3.52 +/- 1.03 41.948% * 89.7575% (0.96 10.00 2.21 5.51) = 97.368% kept QB ALA 42 - QD PHE 34 6.14 +/- 1.65 13.811% * 3.0889% (0.92 1.00 0.72 0.02) = 1.103% kept HD3 LYS+ 44 - QD PHE 34 10.37 +/- 2.83 12.117% * 1.9880% (0.89 1.00 0.48 0.11) = 0.623% kept QB ALA 37 - QD PHE 34 6.14 +/- 1.36 15.444% * 1.1094% (0.96 1.00 0.25 0.02) = 0.443% kept HG LEU 74 - QD PHE 34 9.52 +/- 1.91 6.273% * 1.5899% (0.39 1.00 0.87 0.02) = 0.258% kept HD3 LYS+ 20 - QD PHE 34 9.72 +/- 1.24 3.519% * 1.8250% (0.45 1.00 0.88 0.81) = 0.166% kept HG LEU 90 - QD PHE 34 13.43 +/- 4.17 3.175% * 0.4171% (0.28 1.00 0.32 0.02) = 0.034% HB3 LYS+ 60 - QD PHE 34 14.43 +/- 4.01 1.940% * 0.0317% (0.34 1.00 0.02 0.02) = 0.002% HG3 LYS+ 55 - QD PHE 34 16.17 +/- 2.29 0.719% * 0.0527% (0.56 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - QD PHE 34 17.20 +/- 3.53 0.640% * 0.0564% (0.60 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - QD PHE 34 20.32 +/- 3.86 0.414% * 0.0834% (0.89 1.00 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 291 (0.69, 7.32, 133.42 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 5.02, residual support = 31.3: QD1 ILE 19 - QD PHE 34 2.96 +/- 0.60 54.038% * 63.1740% (1.00 5.56 31.42) = 78.989% kept HG12 ILE 19 - QD PHE 34 4.68 +/- 1.39 25.991% * 34.1300% (0.98 3.07 31.42) = 20.526% kept QG2 VAL 94 - QD PHE 34 7.77 +/- 1.70 9.403% * 2.0980% (0.99 0.19 0.02) = 0.456% kept HG LEU 67 - QD PHE 34 9.52 +/- 1.73 3.467% * 0.1650% (0.73 0.02 0.02) = 0.013% QG2 ILE 101 - QD PHE 34 10.52 +/- 1.83 2.604% * 0.0853% (0.38 0.02 0.02) = 0.005% QG2 ILE 48 - QD PHE 34 9.75 +/- 1.97 2.523% * 0.0632% (0.28 0.02 0.02) = 0.004% QG1 VAL 62 - QD PHE 34 12.74 +/- 1.72 1.196% * 0.1286% (0.57 0.02 0.02) = 0.004% HG2 PRO 59 - QD PHE 34 15.59 +/- 3.69 0.779% * 0.1560% (0.69 0.02 0.02) = 0.003% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.282, support = 4.16, residual support = 21.2: * HN PHE 21 - QD PHE 21 2.72 +/- 1.00 53.506% * 62.3882% (0.31 4.38 26.27) = 74.761% kept HN ARG+ 22 - QD PHE 21 3.74 +/- 1.10 34.770% * 30.2647% (0.17 3.74 6.45) = 23.567% kept HN GLN 102 - QD PHE 21 8.17 +/- 2.35 10.411% * 7.1415% (0.79 0.19 0.02) = 1.665% kept HN THR 96 - QD PHE 21 11.84 +/- 2.89 1.313% * 0.2056% (0.22 0.02 0.02) = 0.006% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.02, 6.88, 131.81 ppm): 1 chemical-shift based assignment, quality = 0.441, support = 2.96, residual support = 26.3: O T QE PHE 21 - QD PHE 21 2.23 +/- 0.00 100.000% *100.0000% (0.44 10.0 10.00 2.96 26.27) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 298 (6.89, 6.88, 131.83 ppm): 1 diagonal assignment: * QD PHE 21 - QD PHE 21 (0.98) kept Peak 299 (2.96, 6.88, 131.80 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 2.19, residual support = 26.3: O HB2 PHE 21 - QD PHE 21 2.52 +/- 0.18 70.636% * 99.7553% (0.65 10.0 2.19 26.27) = 99.976% kept HA1 GLY 58 - QD PHE 21 9.47 +/- 3.63 12.477% * 0.0820% (0.53 1.0 0.02 0.02) = 0.015% HE2 LYS+ 117 - QD PHE 21 13.26 +/- 4.23 5.290% * 0.0495% (0.32 1.0 0.02 0.02) = 0.004% HE3 LYS+ 113 - QD PHE 21 12.03 +/- 4.12 4.358% * 0.0545% (0.35 1.0 0.02 0.02) = 0.003% HE3 LYS+ 55 - QD PHE 21 11.82 +/- 3.87 6.635% * 0.0224% (0.15 1.0 0.02 0.02) = 0.002% HB3 ASN 76 - QD PHE 21 14.44 +/- 2.34 0.604% * 0.0362% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 300 (2.76, 6.88, 131.84 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.87, residual support = 26.1: O HB3 PHE 21 - QD PHE 21 2.50 +/- 0.18 68.341% * 84.4007% (0.45 10.0 1.00 2.88 26.27) = 98.514% kept HE3 LYS+ 20 - QD PHE 21 6.41 +/- 1.19 5.589% * 14.9615% (0.69 1.0 1.00 2.31 13.66) = 1.428% kept HA1 GLY 58 - QD PHE 21 9.47 +/- 3.63 14.862% * 0.1756% (0.93 1.0 1.00 0.02 0.02) = 0.045% HB3 ASP- 115 - QD PHE 21 10.38 +/- 4.34 9.518% * 0.0523% (0.28 1.0 1.00 0.02 0.02) = 0.009% T HB2 ASN 119 - QD PHE 21 14.53 +/- 3.34 0.688% * 0.3726% (0.20 1.0 10.00 0.02 0.02) = 0.004% HB3 ASN 57 - QD PHE 21 12.80 +/- 3.51 1.002% * 0.0373% (0.20 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.94, 6.89, 131.81 ppm): 14 chemical-shift based assignments, quality = 0.787, support = 5.89, residual support = 38.7: T HB ILE 29 - QD PHE 21 3.44 +/- 1.06 36.372% * 94.4112% (0.79 10.00 5.99 39.40) = 98.124% kept HB2 LEU 23 - QD PHE 21 6.44 +/- 1.94 14.438% * 2.4502% (0.52 1.00 0.79 0.02) = 1.011% kept HG3 PRO 31 - QD PHE 21 6.26 +/- 2.29 18.287% * 1.3391% (0.75 1.00 0.30 0.30) = 0.700% kept HB2 PRO 116 - QD PHE 21 10.95 +/- 2.94 2.729% * 1.0043% (0.97 1.00 0.17 0.02) = 0.078% HB3 GLN 102 - QD PHE 21 8.42 +/- 2.80 11.140% * 0.1757% (0.15 1.00 0.19 0.02) = 0.056% HG3 PRO 116 - QD PHE 21 10.12 +/- 3.05 4.360% * 0.0529% (0.44 1.00 0.02 0.02) = 0.007% HB3 LYS+ 55 - QD PHE 21 11.03 +/- 3.08 2.368% * 0.0944% (0.79 1.00 0.02 0.02) = 0.006% HB2 GLU- 75 - QD PHE 21 11.67 +/- 2.12 1.465% * 0.1115% (0.93 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - QD PHE 21 13.04 +/- 2.98 1.302% * 0.1176% (0.99 1.00 0.02 0.02) = 0.004% HD3 LYS+ 63 - QD PHE 21 13.71 +/- 3.98 3.699% * 0.0328% (0.27 1.00 0.02 0.02) = 0.003% HB3 GLU- 56 - QD PHE 21 12.90 +/- 2.74 1.425% * 0.0574% (0.48 1.00 0.02 0.02) = 0.002% HB VAL 122 - QD PHE 21 17.17 +/- 4.50 1.057% * 0.0402% (0.34 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD PHE 21 15.71 +/- 2.76 0.557% * 0.0763% (0.64 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - QD PHE 21 15.89 +/- 4.02 0.799% * 0.0364% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.66, 6.88, 131.76 ppm): 6 chemical-shift based assignments, quality = 0.638, support = 2.35, residual support = 6.38: HB3 ARG+ 22 - QD PHE 21 5.11 +/- 1.26 39.605% * 96.0505% (0.64 2.38 6.45) = 98.778% kept HB3 MET 97 - QD PHE 21 8.85 +/- 3.05 20.036% * 0.8989% (0.71 0.02 0.20) = 0.468% kept HG3 ARG+ 84 - QD PHE 21 13.31 +/- 4.24 14.877% * 1.1127% (0.88 0.02 0.02) = 0.430% kept HB VAL 99 - QD PHE 21 9.47 +/- 2.85 12.942% * 0.4415% (0.35 0.02 0.02) = 0.148% kept HD3 LYS+ 55 - QD PHE 21 11.43 +/- 3.14 10.483% * 0.4415% (0.35 0.02 0.02) = 0.120% kept HB3 MET 126 - QD PHE 21 20.58 +/- 6.88 2.056% * 1.0549% (0.83 0.02 0.02) = 0.056% Distance limit 5.07 A violated in 0 structures by 0.13 A, kept. Peak 303 (0.94, 6.88, 131.84 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 3.04, residual support = 32.4: QG2 ILE 29 - QD PHE 21 3.33 +/- 1.22 26.260% * 28.5255% (0.90 3.33 39.40) = 42.365% kept HG12 ILE 29 - QD PHE 21 3.92 +/- 1.45 21.633% * 31.6926% (0.97 3.44 39.40) = 38.775% kept HG12 ILE 68 - QD PHE 21 6.73 +/- 2.70 13.111% * 13.6264% (0.90 1.59 3.97) = 10.104% kept QD1 LEU 17 - QD PHE 21 7.06 +/- 2.83 13.416% * 6.6848% (0.95 0.74 0.02) = 5.072% kept HG LEU 74 - QD PHE 21 7.75 +/- 2.29 3.291% * 18.7738% (0.67 2.93 1.93) = 3.495% kept QG2 VAL 62 - QD PHE 21 8.31 +/- 2.90 8.324% * 0.1808% (0.95 0.02 0.02) = 0.085% HG3 LYS+ 63 - QD PHE 21 12.97 +/- 3.60 7.939% * 0.1530% (0.80 0.02 0.02) = 0.069% QG2 VAL 99 - QD PHE 21 8.24 +/- 2.50 3.067% * 0.0930% (0.49 0.02 0.02) = 0.016% QG2 VAL 73 - QD PHE 21 9.85 +/- 2.19 2.166% * 0.0857% (0.45 0.02 0.02) = 0.010% QG1 VAL 105 - QD PHE 21 11.41 +/- 2.29 0.792% * 0.1844% (0.97 0.02 0.02) = 0.008% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.33, 7.33, 131.44 ppm): 1 diagonal assignment: * QE PHE 34 - QE PHE 34 (1.00) kept Peak 313 (1.58, 7.34, 131.42 ppm): 10 chemical-shift based assignments, quality = 0.703, support = 4.49, residual support = 34.0: T HB ILE 19 - QE PHE 34 3.49 +/- 1.29 28.818% * 31.6337% (0.65 10.00 3.73 31.42) = 38.272% kept T HB3 LYS+ 32 - QE PHE 34 4.10 +/- 1.37 20.886% * 43.5637% (0.90 10.00 5.35 35.82) = 38.199% kept T HD3 LYS+ 32 - QE PHE 34 3.78 +/- 1.28 24.399% * 22.4161% (0.46 10.00 4.42 35.82) = 22.961% kept HG LEU 17 - QE PHE 34 7.88 +/- 2.39 5.596% * 1.3079% (0.62 1.00 0.88 3.98) = 0.307% kept HB3 LEU 17 - QE PHE 34 7.79 +/- 2.55 8.045% * 0.6715% (0.36 1.00 0.78 3.98) = 0.227% kept T HD3 LYS+ 60 - QE PHE 34 13.48 +/- 4.26 1.636% * 0.2607% (0.54 10.00 0.02 0.02) = 0.018% HG3 LYS+ 60 - QE PHE 34 14.08 +/- 4.75 9.134% * 0.0334% (0.69 1.00 0.02 0.02) = 0.013% T HB3 LEU 90 - QE PHE 34 12.47 +/- 3.99 1.065% * 0.0911% (0.19 10.00 0.02 0.02) = 0.004% HG3 LYS+ 110 - QE PHE 34 18.02 +/- 2.84 0.215% * 0.0115% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QE PHE 34 18.04 +/- 2.64 0.205% * 0.0103% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 314 (1.40, 7.35, 131.45 ppm): 11 chemical-shift based assignments, quality = 0.61, support = 1.36, residual support = 4.96: T QG2 THR 38 - QE PHE 34 4.31 +/- 1.35 23.540% * 71.6571% (0.62 10.00 1.40 5.51) = 89.274% kept QB ALA 42 - QE PHE 34 5.84 +/- 2.28 13.556% * 3.8994% (0.68 1.00 0.70 0.02) = 2.798% kept HD3 LYS+ 20 - QE PHE 34 8.38 +/- 1.21 3.517% * 10.8817% (0.78 1.00 1.68 0.81) = 2.025% kept HB2 LYS+ 20 - QE PHE 34 6.94 +/- 1.30 6.271% * 5.0135% (0.39 1.00 1.54 0.81) = 1.664% kept QB ALA 37 - QE PHE 34 7.41 +/- 1.70 9.061% * 3.2868% (0.62 1.00 0.64 0.02) = 1.576% kept HB3 LYS+ 20 - QE PHE 34 7.26 +/- 1.35 7.679% * 2.2987% (0.18 1.00 1.54 0.81) = 0.934% kept HG LEU 74 - QE PHE 34 8.62 +/- 2.03 10.493% * 1.4858% (0.35 1.00 0.51 0.02) = 0.825% kept QG2 THR 39 - QE PHE 34 6.05 +/- 2.71 15.877% * 0.6607% (0.33 1.00 0.24 0.02) = 0.555% kept HD3 LYS+ 44 - QE PHE 34 9.79 +/- 2.87 8.860% * 0.7371% (0.28 1.00 0.32 0.11) = 0.346% kept HG3 LYS+ 108 - QE PHE 34 19.78 +/- 3.82 0.557% * 0.0457% (0.28 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - QE PHE 34 17.21 +/- 3.19 0.589% * 0.0334% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 5.12 A violated in 0 structures by 0.01 A, kept. Peak 318 (0.69, 7.34, 131.43 ppm): 8 chemical-shift based assignments, quality = 0.875, support = 4.97, residual support = 31.3: QD1 ILE 19 - QE PHE 34 2.42 +/- 0.81 54.376% * 60.6279% (0.89 5.42 31.42) = 77.005% kept HG12 ILE 19 - QE PHE 34 3.75 +/- 1.12 26.435% * 36.6715% (0.83 3.53 31.42) = 22.644% kept QG2 VAL 94 - QE PHE 34 7.42 +/- 1.99 6.687% * 1.9935% (0.85 0.19 0.02) = 0.311% kept HG LEU 67 - QE PHE 34 8.76 +/- 1.70 3.655% * 0.2010% (0.80 0.02 0.02) = 0.017% QG2 ILE 48 - QE PHE 34 8.71 +/- 2.00 4.374% * 0.0953% (0.38 0.02 0.02) = 0.010% QG2 ILE 101 - QE PHE 34 9.68 +/- 1.61 2.790% * 0.1219% (0.49 0.02 0.02) = 0.008% HG2 PRO 59 - QE PHE 34 14.41 +/- 3.51 0.564% * 0.1936% (0.77 0.02 0.02) = 0.003% QG1 VAL 62 - QE PHE 34 11.91 +/- 1.65 1.117% * 0.0953% (0.38 0.02 0.02) = 0.002% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 320 (7.34, 7.04, 130.49 ppm): 7 chemical-shift based assignments, quality = 0.58, support = 0.669, residual support = 0.372: HZ PHE 34 - QE PHE 21 7.68 +/- 2.94 13.505% * 48.4124% (0.71 0.81 0.42) = 49.396% kept QD PHE 34 - QE PHE 21 8.41 +/- 3.14 11.569% * 23.1305% (0.32 0.86 0.42) = 20.219% kept QE PHE 34 - QE PHE 21 7.12 +/- 2.84 16.552% * 14.0159% (0.71 0.23 0.42) = 17.528% kept HE22 GLN 102 - QE PHE 21 9.55 +/- 2.97 10.870% * 12.3952% (0.26 0.56 0.02) = 10.180% kept HZ2 TRP 51 - QE PHE 21 7.50 +/- 2.94 19.663% * 1.2019% (0.71 0.02 0.02) = 1.786% kept HN VAL 47 - QE PHE 21 8.16 +/- 3.00 15.067% * 0.4441% (0.26 0.02 0.02) = 0.506% kept HN ARG+ 84 - QE PHE 21 13.84 +/- 4.55 12.774% * 0.4001% (0.24 0.02 0.02) = 0.386% kept Distance limit 5.05 A violated in 0 structures by 0.14 A, kept. Peak 321 (7.05, 7.04, 130.39 ppm): 1 diagonal assignment: * QE PHE 21 - QE PHE 21 (0.94) kept Peak 322 (0.92, 7.04, 130.39 ppm): 15 chemical-shift based assignments, quality = 0.434, support = 1.59, residual support = 17.5: HG12 ILE 29 - QE PHE 21 5.66 +/- 1.60 11.464% * 15.8734% (0.44 1.70 39.40) = 21.976% kept QG2 ILE 29 - QE PHE 21 4.52 +/- 1.41 13.013% * 11.7853% (0.33 1.66 39.40) = 18.521% kept HG12 ILE 68 - QE PHE 21 6.70 +/- 3.20 12.301% * 10.5299% (0.33 1.48 3.97) = 15.644% kept HG13 ILE 68 - QE PHE 21 6.88 +/- 2.89 6.452% * 17.9711% (0.44 1.93 3.97) = 14.003% kept QD1 LEU 67 - QE PHE 21 6.67 +/- 3.07 8.749% * 11.9007% (0.37 1.52 1.45) = 12.575% kept HG LEU 74 - QE PHE 21 8.11 +/- 2.76 3.948% * 23.4988% (0.62 1.80 1.93) = 11.204% kept QD1 LEU 17 - QE PHE 21 7.12 +/- 2.92 10.012% * 3.8195% (0.78 0.23 0.02) = 4.619% kept QG2 VAL 73 - QE PHE 21 9.89 +/- 2.45 1.869% * 3.2047% (0.95 0.16 0.02) = 0.723% kept QG2 VAL 99 - QE PHE 21 8.76 +/- 2.67 4.677% * 0.4081% (0.96 0.02 0.02) = 0.231% kept QG1 VAL 47 - QE PHE 21 6.87 +/- 3.20 12.907% * 0.1285% (0.30 0.02 0.02) = 0.200% kept QG2 VAL 62 - QE PHE 21 8.56 +/- 3.47 5.168% * 0.1712% (0.40 0.02 0.02) = 0.107% kept QG2 VAL 87 - QE PHE 21 9.64 +/- 3.02 3.929% * 0.1712% (0.40 0.02 0.02) = 0.081% QG1 VAL 105 - QE PHE 21 11.59 +/- 2.88 1.646% * 0.3182% (0.75 0.02 0.02) = 0.063% QG2 VAL 105 - QE PHE 21 10.29 +/- 3.20 3.348% * 0.1158% (0.27 0.02 0.02) = 0.047% HG3 LYS+ 63 - QE PHE 21 13.55 +/- 3.56 0.517% * 0.1038% (0.24 0.02 0.02) = 0.006% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 323 (6.89, 7.04, 130.37 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 2.96, residual support = 26.3: O QD PHE 21 - QE PHE 21 2.23 +/- 0.00 99.272% * 99.9096% (0.97 10.0 2.96 26.27) = 99.999% kept HD21 ASN 119 - QE PHE 21 14.87 +/- 3.64 0.728% * 0.0904% (0.88 1.0 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 324 (7.29, 7.27, 129.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 326 (6.87, 6.85, 129.44 ppm): 1 diagonal assignment: * HZ PHE 21 - HZ PHE 21 (0.78) kept Peak 328 (7.34, 7.33, 128.64 ppm): 1 diagonal assignment: * HZ PHE 34 - HZ PHE 34 (0.94) kept Peak 332 (1.59, 7.33, 128.62 ppm): 10 chemical-shift based assignments, quality = 0.75, support = 4.12, residual support = 34.7: T HD3 LYS+ 32 - HZ PHE 34 5.25 +/- 1.83 23.480% * 38.2355% (0.81 10.00 4.21 35.82) = 40.947% kept T HB3 LYS+ 32 - HZ PHE 34 5.60 +/- 1.81 18.494% * 44.1772% (0.93 10.00 5.21 35.82) = 37.265% kept T HB ILE 19 - HZ PHE 34 4.47 +/- 1.65 29.595% * 15.6146% (0.33 10.00 2.10 31.42) = 21.078% kept HB3 LEU 17 - HZ PHE 34 8.94 +/- 2.86 9.363% * 1.2066% (0.70 1.00 0.73 3.98) = 0.515% kept HG LEU 17 - HZ PHE 34 8.95 +/- 2.89 6.874% * 0.5746% (0.30 1.00 0.81 3.98) = 0.180% kept HG3 LYS+ 60 - HZ PHE 34 15.35 +/- 5.17 9.863% * 0.0172% (0.36 1.00 0.02 0.02) = 0.008% T HD3 LYS+ 60 - HZ PHE 34 14.73 +/- 4.69 1.192% * 0.1141% (0.24 10.00 0.02 0.02) = 0.006% HG3 LYS+ 110 - HZ PHE 34 19.96 +/- 3.19 0.429% * 0.0259% (0.55 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HZ PHE 34 19.96 +/- 2.91 0.368% * 0.0241% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HZ PHE 34 18.96 +/- 3.49 0.344% * 0.0102% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 333 (1.32, 7.33, 128.67 ppm): 6 chemical-shift based assignments, quality = 0.826, support = 0.928, residual support = 1.28: T QB ALA 103 - HZ PHE 34 9.67 +/- 3.18 18.378% * 89.2776% (0.88 10.00 0.93 1.19) = 89.320% kept HB2 LEU 17 - HZ PHE 34 8.56 +/- 2.94 20.476% * 4.5350% (0.33 1.00 1.28 3.98) = 5.055% kept HG LEU 74 - HZ PHE 34 10.00 +/- 2.17 13.559% * 3.7560% (0.63 1.00 0.55 0.02) = 2.772% kept HG3 LYS+ 20 - HZ PHE 34 8.72 +/- 1.63 18.955% * 1.4352% (0.15 1.00 0.90 0.81) = 1.481% kept QG2 THR 46 - HZ PHE 34 8.40 +/- 4.04 26.283% * 0.9551% (0.36 1.00 0.24 0.02) = 1.367% kept HB2 LYS+ 55 - HZ PHE 34 16.53 +/- 3.13 2.349% * 0.0411% (0.19 1.00 0.02 0.02) = 0.005% Distance limit 4.56 A violated in 4 structures by 0.75 A, kept. Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 1.94, residual support = 64.4: * O HE1 TRP 51 - HD1 TRP 51 2.64 +/- 0.00 98.671% * 99.8618% (0.87 10.0 1.94 64.39) = 99.999% kept HN ALA 70 - HD1 TRP 51 18.74 +/- 4.27 0.876% * 0.1174% (0.99 1.0 0.02 0.02) = 0.001% HN HIS+ 98 - HD1 TRP 51 17.99 +/- 3.33 0.453% * 0.0207% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.16, 7.15, 128.32 ppm): 1 diagonal assignment: * HD1 TRP 51 - HD1 TRP 51 (0.95) kept Peak 341 (3.04, 7.15, 128.34 ppm): 2 chemical-shift based assignments, quality = 0.669, support = 3.14, residual support = 63.9: O HB2 TRP 51 - HD1 TRP 51 3.13 +/- 0.36 78.793% * 97.4055% (0.67 10.0 3.15 64.39) = 99.288% kept HA1 GLY 58 - HD1 TRP 51 8.33 +/- 3.62 21.207% * 2.5945% (0.41 1.0 0.87 0.34) = 0.712% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 342 (1.79, 7.15, 128.34 ppm): 13 chemical-shift based assignments, quality = 0.685, support = 1.2, residual support = 1.78: HB3 ARG+ 53 - HD1 TRP 51 4.70 +/- 2.06 36.736% * 83.5671% (0.68 1.23 1.83) = 97.221% kept HB3 LYS+ 113 - HD1 TRP 51 15.29 +/- 6.17 9.588% * 1.7099% (0.86 0.02 0.02) = 0.519% kept HB3 LYS+ 63 - HD1 TRP 51 13.33 +/- 4.39 8.483% * 1.9322% (0.97 0.02 0.02) = 0.519% kept HB3 GLU- 18 - HD1 TRP 51 15.74 +/- 5.17 8.909% * 1.3541% (0.68 0.02 0.02) = 0.382% kept HB3 LYS+ 117 - HD1 TRP 51 15.13 +/- 5.99 5.025% * 1.5785% (0.80 0.02 0.02) = 0.251% kept HB3 LYS+ 108 - HD1 TRP 51 21.39 +/- 7.65 4.462% * 1.6465% (0.83 0.02 0.02) = 0.233% kept HB2 LYS+ 117 - HD1 TRP 51 15.16 +/- 5.51 4.087% * 1.7099% (0.86 0.02 0.02) = 0.221% kept HB3 PRO 116 - HD1 TRP 51 15.06 +/- 4.46 2.997% * 1.9538% (0.98 0.02 0.02) = 0.185% kept HB2 GLU- 109 - HD1 TRP 51 19.85 +/- 7.72 11.829% * 0.4915% (0.25 0.02 0.02) = 0.184% kept HG2 PRO 31 - HD1 TRP 51 14.26 +/- 2.32 2.306% * 1.9669% (0.99 0.02 0.02) = 0.144% kept HB3 LYS+ 44 - HD1 TRP 51 13.70 +/- 2.91 2.397% * 1.3541% (0.68 0.02 0.02) = 0.103% kept HB2 ARG+ 84 - HD1 TRP 51 19.90 +/- 5.72 1.637% * 0.3901% (0.20 0.02 0.02) = 0.020% HD3 LYS+ 72 - HD1 TRP 51 19.87 +/- 4.82 1.545% * 0.3452% (0.17 0.02 0.02) = 0.017% Distance limit 5.07 A violated in 2 structures by 0.23 A, kept. Peak 346 (7.22, 7.22, 127.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 350 (7.34, 7.20, 125.23 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 1.86, residual support = 64.4: * O HZ2 TRP 51 - HH2 TRP 51 2.52 +/- 0.00 93.055% * 99.5989% (0.99 10.0 1.86 64.39) = 99.994% kept HN VAL 47 - HH2 TRP 51 10.44 +/- 2.31 2.071% * 0.0610% (0.56 1.0 0.02 4.69) = 0.001% QE PHE 34 - HH2 TRP 51 12.22 +/- 1.73 1.103% * 0.1068% (0.99 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HH2 TRP 51 12.87 +/- 2.20 1.079% * 0.1068% (0.99 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HH2 TRP 51 16.12 +/- 4.91 2.016% * 0.0567% (0.52 1.0 0.02 0.02) = 0.001% QD PHE 34 - HH2 TRP 51 13.89 +/- 1.68 0.676% * 0.0697% (0.64 1.0 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 351 (6.74, 7.20, 125.26 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 2.1, residual support = 64.4: * O HZ3 TRP 51 - HH2 TRP 51 2.44 +/- 0.00 99.339% * 99.9200% (0.99 10.0 2.10 64.39) = 99.999% kept QE TYR 83 - HH2 TRP 51 15.81 +/- 4.23 0.661% * 0.0800% (0.79 1.0 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 352 (0.58, 7.19, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.877, support = 4.94, residual support = 32.6: T QD1 LEU 23 - HH2 TRP 51 2.14 +/- 0.62 97.358% * 99.6997% (0.88 10.00 4.94 32.56) = 99.992% kept T QD1 ILE 101 - HH2 TRP 51 9.84 +/- 1.93 2.642% * 0.3003% (0.26 10.00 0.02 0.02) = 0.008% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 353 (7.20, 7.43, 125.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 354 (7.21, 7.20, 125.10 ppm): 2 diagonal assignments: HH2 TRP 51 - HH2 TRP 51 (0.69) kept HN TRP 51 - HN TRP 51 (0.25) kept Peak 355 (7.47, 7.21, 124.95 ppm): 2 chemical-shift based assignments, quality = 0.17, support = 3.92, residual support = 64.4: HE3 TRP 51 - HN TRP 51 3.38 +/- 1.18 60.988% * 40.0047% (0.25 1.0 4.96 64.39) = 51.039% kept O HE3 TRP 51 - HH2 TRP 51 4.34 +/- 0.00 39.012% * 59.9953% (0.09 10.0 2.83 64.39) = 48.961% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 356 (6.93, 6.87, 124.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (1.44, 12.99, 124.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (7.37, 7.48, 122.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (7.37, 7.41, 122.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 360 (7.37, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (7.37, 7.32, 122.61 ppm): 2 chemical-shift based assignments, quality = 0.242, support = 0.02, residual support = 0.02: HE22 GLN 102 - HN VAL 47 15.09 +/- 3.01 31.717% * 86.2158% (0.31 0.02 0.02) = 74.394% kept HN GLU- 64 - HN VAL 47 10.34 +/- 2.30 68.283% * 13.7842% (0.05 0.02 0.02) = 25.606% kept Distance limit 4.11 A violated in 20 structures by 5.77 A, eliminated. Peak unassigned. Peak 362 (7.37, 7.28, 122.66 ppm): 2 chemical-shift based assignments, quality = 0.026, support = 0.02, residual support = 0.02: HE22 GLN 102 - HN VAL 47 15.09 +/- 3.01 31.717% * 82.3465% (0.03 0.02 0.02) = 68.421% kept HN GLU- 64 - HN VAL 47 10.34 +/- 2.30 68.283% * 17.6535% (0.01 0.02 0.02) = 31.579% kept Distance limit 4.70 A violated in 19 structures by 5.18 A, eliminated. Peak unassigned. Peak 363 (7.27, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (7.37, 7.25, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (7.51, 6.72, 122.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 366 (7.20, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.15, 7.14, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 368 (6.73, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 369 (1.01, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 370 (0.89, 6.73, 122.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 371 (0.57, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (7.10, 7.08, 121.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 373 (7.03, 6.99, 121.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 374 (6.99, 6.97, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 375 (7.31, 7.30, 121.18 ppm): 1 diagonal assignment: HN ARG+ 84 - HN ARG+ 84 (0.44) kept Peak 376 (6.93, 6.91, 121.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 377 (7.66, 7.65, 120.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 378 (7.50, 7.49, 120.20 ppm): 1 diagonal assignment: * HE3 TRP 51 - HE3 TRP 51 (0.92) kept Peak 379 (6.72, 7.49, 120.23 ppm): 2 chemical-shift based assignments, quality = 0.361, support = 2.64, residual support = 64.4: O HZ3 TRP 51 - HE3 TRP 51 2.49 +/- 0.00 99.565% * 99.7968% (0.36 10.0 2.64 64.39) = 99.999% kept QE TYR 83 - HE3 TRP 51 17.48 +/- 4.07 0.435% * 0.2032% (0.74 1.0 0.02 0.02) = 0.001% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 380 (0.89, 7.49, 120.17 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 1.86, residual support = 4.62: QG1 VAL 47 - HE3 TRP 51 6.72 +/- 2.75 20.308% * 51.7909% (0.82 1.98 4.69) = 61.682% kept QG2 VAL 47 - HE3 TRP 51 7.48 +/- 2.57 14.565% * 43.1252% (0.78 1.72 4.69) = 36.838% kept QG2 VAL 87 - HE3 TRP 51 10.82 +/- 4.26 14.637% * 0.4537% (0.71 0.02 0.02) = 0.389% kept QD1 LEU 67 - HE3 TRP 51 9.49 +/- 2.21 8.942% * 0.4775% (0.75 0.02 0.02) = 0.250% kept QG2 VAL 105 - HE3 TRP 51 13.78 +/- 4.04 4.774% * 0.5420% (0.85 0.02 0.02) = 0.152% kept QG2 VAL 125 - HE3 TRP 51 20.31 +/- 6.43 5.262% * 0.4775% (0.75 0.02 0.02) = 0.147% kept QG1 VAL 122 - HE3 TRP 51 16.71 +/- 5.62 4.035% * 0.5768% (0.90 0.02 0.02) = 0.137% kept QG2 VAL 122 - HE3 TRP 51 16.55 +/- 5.49 6.180% * 0.2801% (0.44 0.02 0.02) = 0.102% kept HG13 ILE 68 - HE3 TRP 51 12.44 +/- 2.72 2.852% * 0.4292% (0.67 0.02 0.02) = 0.072% QG1 VAL 40 - HE3 TRP 51 13.92 +/- 2.23 2.323% * 0.4537% (0.71 0.02 0.02) = 0.062% HG LEU 74 - HE3 TRP 51 13.53 +/- 3.27 2.287% * 0.3351% (0.52 0.02 0.02) = 0.045% QG2 ILE 100 - HE3 TRP 51 10.70 +/- 2.28 5.863% * 0.1237% (0.19 0.02 0.02) = 0.043% QG1 VAL 80 - HE3 TRP 51 18.04 +/- 3.41 1.061% * 0.6193% (0.97 0.02 0.02) = 0.039% QD1 LEU 90 - HE3 TRP 51 13.46 +/- 4.34 3.069% * 0.1094% (0.17 0.02 0.02) = 0.020% QG2 VAL 99 - HE3 TRP 51 13.76 +/- 2.25 2.307% * 0.0964% (0.15 0.02 0.02) = 0.013% QG2 VAL 73 - HE3 TRP 51 14.72 +/- 2.35 1.534% * 0.1094% (0.17 0.02 0.02) = 0.010% Distance limit 4.60 A violated in 5 structures by 0.63 A, kept. Peak 411 (7.00, 5.54, 120.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 446 (3.07, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 447 (3.04, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 448 (2.97, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 452 (6.93, 12.85, 119.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 460 (6.92, 7.26, 119.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.17, 6.73, 118.66 ppm): 9 chemical-shift based assignments, quality = 0.739, support = 2.11, residual support = 17.9: HB2 ASP- 82 - QE TYR 83 5.00 +/- 2.06 26.998% * 59.1600% (0.86 2.44 24.32) = 71.908% kept HB3 GLU- 75 - QE TYR 83 6.98 +/- 3.97 21.630% * 14.8380% (0.41 1.29 0.12) = 14.450% kept HB3 LYS+ 78 - QE TYR 83 6.55 +/- 2.51 14.721% * 14.9519% (0.33 1.62 3.49) = 9.909% kept HG2 PRO 104 - QE TYR 83 8.48 +/- 2.94 11.994% * 2.3272% (0.89 0.09 0.02) = 1.257% kept HG2 GLN 102 - QE TYR 83 9.88 +/- 3.81 4.898% * 5.6726% (0.89 0.23 0.02) = 1.251% kept HB3 PRO 104 - QE TYR 83 8.64 +/- 3.31 11.228% * 1.8307% (0.70 0.09 0.02) = 0.925% kept HG3 GLN 102 - QE TYR 83 9.86 +/- 3.53 6.787% * 0.9482% (0.15 0.23 0.02) = 0.290% kept HG2 MET 126 - QE TYR 83 19.11 +/- 8.59 1.290% * 0.1204% (0.21 0.02 0.02) = 0.007% HA1 GLY 58 - QE TYR 83 19.93 +/- 6.01 0.454% * 0.1511% (0.27 0.02 0.02) = 0.003% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 475 (7.06, 6.73, 118.61 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.73, residual support = 70.4: * O T QD TYR 83 - QE TYR 83 2.26 +/- 0.00 96.978% * 99.9620% (0.87 10.0 10.00 2.73 70.38) = 99.999% kept QE PHE 21 - QE TYR 83 12.68 +/- 4.50 3.022% * 0.0380% (0.33 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 477 (6.74, 6.73, 118.64 ppm): 1 diagonal assignment: * QE TYR 83 - QE TYR 83 (0.94) kept Peak 479 (2.39, 6.73, 118.60 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 1.11, residual support = 3.49: T HB2 LYS+ 78 - QE TYR 83 5.69 +/- 2.44 73.258% * 99.6713% (0.85 10.00 1.11 3.49) = 99.936% kept HB3 ASP- 28 - QE TYR 83 13.36 +/- 4.49 18.226% * 0.1942% (0.92 1.00 0.02 0.02) = 0.048% HA1 GLY 58 - QE TYR 83 19.93 +/- 6.01 8.517% * 0.1345% (0.63 1.00 0.02 0.02) = 0.016% Distance limit 4.69 A violated in 8 structures by 1.58 A, kept. Peak 480 (0.90, 6.73, 118.58 ppm): 14 chemical-shift based assignments, quality = 0.542, support = 1.79, residual support = 6.96: HG LEU 74 - QE TYR 83 8.24 +/- 3.81 6.701% * 41.5126% (0.52 3.38 21.35) = 23.954% kept QG1 VAL 122 - QE TYR 83 11.47 +/- 7.03 13.384% * 20.0664% (0.64 1.32 2.19) = 23.125% kept QG2 VAL 73 - QE TYR 83 7.18 +/- 3.65 18.103% * 14.1234% (0.35 1.70 0.68) = 22.016% kept QG1 VAL 80 - QE TYR 83 4.37 +/- 1.57 19.365% * 12.7857% (0.78 0.69 4.68) = 21.320% kept QG2 VAL 122 - QE TYR 83 11.26 +/- 6.91 11.900% * 8.5833% (0.21 1.74 2.19) = 8.795% kept QG2 VAL 105 - QE TYR 83 8.63 +/- 3.41 12.012% * 0.4411% (0.94 0.02 0.02) = 0.456% kept QG2 VAL 99 - QE TYR 83 8.22 +/- 4.69 12.303% * 0.1508% (0.32 0.02 0.02) = 0.160% kept HG13 ILE 68 - QE TYR 83 12.36 +/- 3.26 1.196% * 0.4080% (0.87 0.02 0.02) = 0.042% QG2 VAL 87 - QE TYR 83 11.70 +/- 1.89 1.131% * 0.4181% (0.89 0.02 0.02) = 0.041% QD1 LEU 67 - QE TYR 83 13.92 +/- 4.37 0.813% * 0.4266% (0.91 0.02 0.02) = 0.030% QG1 VAL 40 - QE TYR 83 14.93 +/- 4.12 1.505% * 0.1982% (0.42 0.02 0.02) = 0.026% QG2 VAL 125 - QE TYR 83 15.98 +/- 6.34 0.954% * 0.2152% (0.46 0.02 0.02) = 0.018% QG1 VAL 47 - QE TYR 83 15.06 +/- 2.33 0.350% * 0.4381% (0.93 0.02 0.02) = 0.013% QG2 VAL 47 - QE TYR 83 15.84 +/- 2.45 0.284% * 0.2326% (0.49 0.02 0.02) = 0.006% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.09, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (6.79, 6.79, 118.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 495 (7.92, 7.89, 116.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 497 (7.48, 7.61, 114.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 498 (7.47, 7.46, 114.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 499 (7.34, 7.47, 114.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 500 (7.34, 7.33, 114.77 ppm): 1 diagonal assignment: * HZ2 TRP 51 - HZ2 TRP 51 (0.92) kept Peak 502 (7.21, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 503 (7.20, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 1.89, residual support = 64.4: * O HH2 TRP 51 - HZ2 TRP 51 2.52 +/- 0.00 83.492% * 85.1125% (0.96 10.0 1.86 64.39) = 98.774% kept HN TRP 51 - HZ2 TRP 51 6.52 +/- 0.97 5.928% * 14.8636% (0.87 1.0 3.62 64.39) = 1.225% kept HN TRP 51 - HN ILE 48 6.88 +/- 1.26 5.657% * 0.0113% (0.12 1.0 0.02 2.17) = 0.001% HH2 TRP 51 - HN ILE 48 9.47 +/- 2.60 4.923% * 0.0126% (0.13 1.0 0.02 2.17) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 504 (7.92, 7.87, 113.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 505 (7.92, 7.95, 111.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 506 (7.93, 7.89, 112.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 507 (7.88, 7.83, 111.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 508 (8.02, 7.98, 111.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 509 (7.92, 7.89, 111.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 510 (4.81, 5.49, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 511 (4.81, 5.39, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 512 (4.83, 5.33, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.82, 5.23, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (4.82, 5.18, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.81, 5.13, 111.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.59, 5.13, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (5.03, 7.32, 133.43 ppm): 2 chemical-shift based assignments, quality = 0.519, support = 2.81, residual support = 49.8: * HA PHE 34 - QD PHE 34 2.66 +/- 0.67 82.849% * 99.7636% (0.52 2.81 49.87) = 99.951% kept HA ILE 68 - QD PHE 34 6.47 +/- 1.37 17.151% * 0.2364% (0.17 0.02 0.02) = 0.049% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 518 (7.04, 6.85, 129.44 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 1.0, residual support = 26.3: * O QE PHE 21 - HZ PHE 21 2.18 +/- 0.00 96.744% * 99.8939% (0.97 10.0 1.00 26.27) = 99.996% kept QD TYR 83 - HZ PHE 21 14.41 +/- 5.17 3.256% * 0.1061% (0.52 1.0 0.02 0.02) = 0.004% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 519 (6.74, 7.05, 133.60 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 2.73, residual support = 70.4: * O QE TYR 83 - QD TYR 83 2.26 +/- 0.00 99.509% * 99.8807% (0.81 10.0 2.73 70.38) = 99.999% kept HZ3 TRP 51 - QD TYR 83 15.80 +/- 4.08 0.491% * 0.1193% (0.97 1.0 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 522 (2.98, 7.08, 133.60 ppm): 6 chemical-shift based assignments, quality = 0.368, support = 0.02, residual support = 0.02: HB3 ASN 76 - QD TYR 83 6.86 +/- 1.87 43.947% * 18.2215% (0.37 0.02 0.02) = 45.190% kept HE3 LYS+ 113 - QD TYR 83 13.72 +/- 4.36 14.915% * 19.2197% (0.39 0.02 0.02) = 16.177% kept HE2 LYS+ 117 - QD TYR 83 15.38 +/- 3.27 12.971% * 19.0920% (0.39 0.02 0.02) = 13.975% kept HB2 PHE 21 - QD TYR 83 13.98 +/- 4.47 13.002% * 17.2752% (0.35 0.02 0.02) = 12.676% kept HE3 LYS+ 55 - QD TYR 83 21.31 +/- 5.75 9.874% * 16.0894% (0.33 0.02 0.02) = 8.965% kept HA1 GLY 58 - QD TYR 83 19.63 +/- 6.05 5.292% * 10.1022% (0.21 0.02 0.02) = 3.017% kept Distance limit 4.86 A violated in 11 structures by 1.67 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 523 (3.86, 7.32, 133.43 ppm): 10 chemical-shift based assignments, quality = 0.827, support = 0.4, residual support = 0.112: HB3 SER 88 - QD PHE 34 12.45 +/- 4.16 13.947% * 35.0169% (0.97 1.00 0.49 0.13) = 35.525% kept HA ASN 89 - QD PHE 34 11.58 +/- 2.97 12.572% * 33.8131% (0.89 1.00 0.51 0.12) = 30.921% kept HA LYS+ 44 - QD PHE 34 8.76 +/- 2.04 25.159% * 12.4704% (0.61 1.00 0.28 0.11) = 22.821% kept T HA ILE 48 - QD PHE 34 12.21 +/- 2.12 10.480% * 6.8010% (0.46 10.00 0.02 0.02) = 5.184% kept HA VAL 87 - QD PHE 34 14.85 +/- 4.03 6.381% * 8.3037% (0.91 1.00 0.12 0.02) = 3.854% kept HD3 PRO 86 - QD PHE 34 13.79 +/- 2.58 6.566% * 1.2740% (0.86 1.00 0.02 0.02) = 0.608% kept HB2 SER 85 - QD PHE 34 13.87 +/- 2.60 6.870% * 0.9501% (0.64 1.00 0.02 0.02) = 0.475% kept HA VAL 125 - QD PHE 34 22.25 +/- 7.47 7.658% * 0.5512% (0.37 1.00 0.02 0.02) = 0.307% kept HD2 PRO 86 - QD PHE 34 14.28 +/- 2.28 5.812% * 0.3662% (0.25 1.00 0.02 0.02) = 0.155% kept HD2 PRO 116 - QD PHE 34 15.48 +/- 3.02 4.555% * 0.4533% (0.30 1.00 0.02 0.02) = 0.150% kept Distance limit 5.31 A violated in 12 structures by 2.04 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 4.31, residual support = 49.9: * HN PHE 34 - QD PHE 34 2.97 +/- 0.54 95.092% * 98.3601% (0.64 4.31 49.87) = 99.971% kept HN ILE 101 - QD PHE 34 11.44 +/- 1.70 2.419% * 0.5389% (0.75 0.02 0.02) = 0.014% HN VAL 62 - QD PHE 34 13.94 +/- 1.52 1.318% * 0.5890% (0.82 0.02 0.02) = 0.008% HN GLU- 56 - QD PHE 34 16.45 +/- 2.82 1.171% * 0.5120% (0.72 0.02 0.02) = 0.006% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 525 (3.69, 7.15, 128.34 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 2.92, residual support = 13.1: HD2 PRO 52 - HD1 TRP 51 4.28 +/- 1.14 63.837% * 71.7188% (0.97 3.11 14.07) = 91.786% kept HA ILE 48 - HD1 TRP 51 9.32 +/- 2.40 14.886% * 21.5562% (0.98 0.93 2.17) = 6.433% kept HA ASN 89 - HD1 TRP 51 15.98 +/- 5.42 14.509% * 5.9525% (0.69 0.36 0.02) = 1.731% kept HA SER 27 - HD1 TRP 51 11.95 +/- 2.57 5.703% * 0.3554% (0.75 0.02 0.02) = 0.041% HA LYS+ 81 - HD1 TRP 51 22.92 +/- 4.98 1.065% * 0.4171% (0.88 0.02 0.02) = 0.009% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 526 (9.50, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.77, residual support = 64.4: * O HE1 TRP 51 - HZ2 TRP 51 2.85 +/- 0.00 95.153% * 99.8667% (0.98 10.0 1.77 64.39) = 99.999% kept HN ALA 70 - HZ2 TRP 51 17.66 +/- 3.63 0.709% * 0.1031% (0.90 1.0 0.02 0.02) = 0.001% HE1 TRP 51 - HN ILE 48 10.72 +/- 1.72 2.735% * 0.0158% (0.14 1.0 0.02 2.17) = 0.000% HN ALA 70 - HN ILE 48 13.49 +/- 2.56 1.403% * 0.0144% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.96, 7.33, 114.77 ppm): 18 chemical-shift based assignments, quality = 0.491, support = 0.662, residual support = 3.46: HB3 LYS+ 55 - HZ2 TRP 51 9.24 +/- 3.39 16.674% * 73.7426% (0.49 0.75 3.95) = 86.710% kept HG3 PRO 31 - HN ILE 48 8.45 +/- 2.84 17.253% * 3.5493% (0.07 0.24 0.85) = 4.318% kept HG3 PRO 116 - HZ2 TRP 51 11.27 +/- 5.18 14.116% * 3.3745% (0.83 0.02 0.02) = 3.359% kept HB3 GLU- 109 - HZ2 TRP 51 17.83 +/- 6.70 5.824% * 3.8217% (0.94 0.02 0.02) = 1.570% kept HG3 PRO 104 - HZ2 TRP 51 14.67 +/- 4.44 4.688% * 3.5044% (0.87 0.02 0.02) = 1.159% kept HB VAL 122 - HZ2 TRP 51 19.09 +/- 6.15 2.938% * 3.7294% (0.92 0.02 0.02) = 0.773% kept HG3 PRO 31 - HZ2 TRP 51 12.13 +/- 1.88 5.110% * 2.1255% (0.53 0.02 0.02) = 0.766% kept HB2 LYS+ 108 - HZ2 TRP 51 19.40 +/- 6.22 3.446% * 1.5162% (0.37 0.02 0.02) = 0.368% kept HG2 PRO 112 - HZ2 TRP 51 13.69 +/- 4.41 5.696% * 0.6233% (0.15 0.02 0.02) = 0.250% kept HB2 GLU- 75 - HZ2 TRP 51 17.08 +/- 2.78 2.507% * 1.2469% (0.31 0.02 0.02) = 0.220% kept HB3 LYS+ 55 - HN ILE 48 10.14 +/- 2.07 10.122% * 0.2750% (0.07 0.02 0.02) = 0.196% kept HG3 PRO 116 - HN ILE 48 16.36 +/- 3.42 2.680% * 0.4718% (0.12 0.02 0.02) = 0.089% HG3 PRO 104 - HN ILE 48 16.39 +/- 2.48 2.143% * 0.4900% (0.12 0.02 0.02) = 0.074% HB VAL 122 - HN ILE 48 22.48 +/- 5.39 1.551% * 0.5215% (0.13 0.02 0.02) = 0.057% HB3 GLU- 109 - HN ILE 48 22.72 +/- 4.22 1.161% * 0.5344% (0.13 0.02 0.02) = 0.044% HB2 GLU- 75 - HN ILE 48 17.06 +/- 3.42 2.169% * 0.1744% (0.04 0.02 0.02) = 0.027% HB2 LYS+ 108 - HN ILE 48 23.67 +/- 4.85 0.903% * 0.2120% (0.05 0.02 0.02) = 0.014% HG2 PRO 112 - HN ILE 48 19.03 +/- 2.78 1.017% * 0.0872% (0.02 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 2 structures by 0.51 A, kept. Peak 528 (0.58, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 3.24, residual support = 32.5: QD1 LEU 23 - HZ2 TRP 51 3.34 +/- 0.68 77.126% * 99.5540% (0.80 3.24 32.56) = 99.966% kept QD1 LEU 23 - HN ILE 48 7.80 +/- 2.30 13.876% * 0.0860% (0.11 0.02 0.02) = 0.016% QD1 ILE 101 - HZ2 TRP 51 10.73 +/- 2.14 3.634% * 0.3158% (0.41 0.02 0.02) = 0.015% QD1 ILE 101 - HN ILE 48 11.17 +/- 2.79 5.365% * 0.0442% (0.06 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.39, 7.15, 128.34 ppm): 11 chemical-shift based assignments, quality = 0.919, support = 2.98, residual support = 63.3: * HA TRP 51 - HD1 TRP 51 4.01 +/- 0.71 51.772% * 88.3059% (0.92 3.03 64.39) = 98.235% kept HA ASN 89 - HD1 TRP 51 15.98 +/- 5.42 8.148% * 8.4211% (0.74 0.36 0.02) = 1.474% kept HA ASN 57 - HD1 TRP 51 9.84 +/- 3.00 9.186% * 0.4711% (0.75 0.02 0.02) = 0.093% HA SER 88 - HD1 TRP 51 15.62 +/- 5.59 6.946% * 0.5949% (0.94 0.02 0.02) = 0.089% HA2 GLY 26 - HD1 TRP 51 9.00 +/- 2.88 10.290% * 0.1537% (0.24 0.02 0.02) = 0.034% HA LYS+ 60 - HD1 TRP 51 12.32 +/- 3.03 3.249% * 0.3988% (0.63 0.02 0.02) = 0.028% HA THR 24 - HD1 TRP 51 10.49 +/- 2.41 5.035% * 0.1714% (0.27 0.02 0.02) = 0.019% HA VAL 73 - HD1 TRP 51 18.89 +/- 3.79 0.882% * 0.6031% (0.96 0.02 0.02) = 0.011% HA LYS+ 117 - HD1 TRP 51 15.12 +/- 5.61 3.264% * 0.1080% (0.17 0.02 0.02) = 0.008% HA ALA 37 - HD1 TRP 51 22.42 +/- 3.83 0.538% * 0.4476% (0.71 0.02 0.02) = 0.005% HA THR 38 - HD1 TRP 51 20.21 +/- 2.78 0.688% * 0.3243% (0.51 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 530 (3.04, 7.49, 120.17 ppm): 2 chemical-shift based assignments, quality = 0.592, support = 3.58, residual support = 64.2: O T HB2 TRP 51 - HE3 TRP 51 3.58 +/- 0.45 77.458% * 98.9754% (0.59 10.0 10.00 3.59 64.39) = 99.700% kept HA1 GLY 58 - HE3 TRP 51 7.91 +/- 3.44 22.542% * 1.0246% (0.41 1.0 1.00 0.30 0.34) = 0.300% kept Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.69, 7.49, 120.17 ppm): 5 chemical-shift based assignments, quality = 0.971, support = 3.5, residual support = 9.03: HD2 PRO 52 - HE3 TRP 51 5.44 +/- 1.03 40.838% * 54.4497% (0.97 3.92 14.07) = 57.770% kept HA ILE 48 - HE3 TRP 51 6.62 +/- 3.42 38.712% * 41.4920% (0.98 2.96 2.17) = 41.731% kept HA ASN 89 - HE3 TRP 51 14.07 +/- 4.12 4.380% * 3.5927% (0.69 0.36 0.02) = 0.409% kept HA SER 27 - HE3 TRP 51 9.75 +/- 2.40 15.267% * 0.2142% (0.75 0.02 0.02) = 0.085% HA LYS+ 81 - HE3 TRP 51 21.01 +/- 3.95 0.803% * 0.2514% (0.88 0.02 0.02) = 0.005% Distance limit 5.34 A violated in 1 structures by 0.12 A, kept. Peak 532 (4.40, 7.49, 120.17 ppm): 11 chemical-shift based assignments, quality = 0.516, support = 3.62, residual support = 63.1: HA TRP 51 - HE3 TRP 51 3.94 +/- 1.03 52.416% * 79.1060% (0.51 3.69 64.39) = 97.976% kept HA THR 24 - HE3 TRP 51 9.37 +/- 1.19 5.704% * 7.0158% (0.71 0.24 0.02) = 0.946% kept HA ASN 89 - HE3 TRP 51 14.07 +/- 4.12 3.081% * 10.9139% (0.72 0.36 0.02) = 0.794% kept HA ASN 57 - HE3 TRP 51 10.39 +/- 3.25 12.272% * 0.2515% (0.30 0.02 0.02) = 0.073% HA LYS+ 60 - HE3 TRP 51 11.08 +/- 3.46 12.186% * 0.1814% (0.22 0.02 0.02) = 0.052% HA SER 88 - HE3 TRP 51 13.90 +/- 4.68 2.894% * 0.7068% (0.85 0.02 0.02) = 0.048% HA LYS+ 66 - HE3 TRP 51 12.81 +/- 3.51 5.496% * 0.3653% (0.44 0.02 0.02) = 0.047% HA VAL 73 - HE3 TRP 51 16.34 +/- 2.87 2.153% * 0.7721% (0.93 0.02 0.02) = 0.039% HA CYS 121 - HE3 TRP 51 18.71 +/- 6.38 2.177% * 0.3350% (0.40 0.02 0.02) = 0.017% HA ALA 37 - HE3 TRP 51 20.27 +/- 2.74 0.681% * 0.2266% (0.27 0.02 0.02) = 0.004% HA THR 38 - HE3 TRP 51 17.93 +/- 2.51 0.940% * 0.1257% (0.15 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 533 (6.92, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 534 (7.01, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 535 (7.09, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 536 (8.10, 6.73, 118.61 ppm): 5 chemical-shift based assignments, quality = 0.822, support = 1.88, residual support = 1.66: HN VAL 122 - QE TYR 83 13.13 +/- 7.79 24.566% * 68.0514% (0.95 2.17 2.19) = 73.137% kept HN CYS 121 - QE TYR 83 13.27 +/- 6.63 16.341% * 21.2900% (0.43 1.49 0.37) = 15.220% kept HN SER 88 - QE TYR 83 11.64 +/- 2.31 25.376% * 10.1324% (0.55 0.56 0.02) = 11.249% kept HN LYS+ 110 - QE TYR 83 14.26 +/- 3.81 19.861% * 0.2864% (0.43 0.02 0.02) = 0.249% kept HN GLY 26 - QE TYR 83 16.70 +/- 4.37 13.856% * 0.2398% (0.36 0.02 0.02) = 0.145% kept Distance limit 5.33 A violated in 12 structures by 2.54 A, kept. Peak 537 (2.45, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 538 (0.92, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (7.48, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 540 (0.69, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 541 (1.23, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 542 (1.64, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 543 (3.12, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.98, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (6.94, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (3.95, 6.73, 118.60 ppm): 10 chemical-shift based assignments, quality = 0.553, support = 1.17, residual support = 7.29: HA LEU 74 - QE TYR 83 6.74 +/- 3.70 26.172% * 20.8265% (0.31 1.82 21.35) = 31.802% kept HB3 SER 77 - QE TYR 83 6.40 +/- 2.54 23.001% * 19.1578% (0.81 0.65 0.17) = 25.709% kept HA VAL 122 - QE TYR 83 13.59 +/- 7.72 12.779% * 25.0627% (0.52 1.32 2.19) = 18.685% kept HB3 CYS 121 - QE TYR 83 13.47 +/- 7.50 14.882% * 14.5601% (0.41 0.97 0.37) = 12.642% kept HA ASN 89 - QE TYR 83 9.54 +/- 2.47 10.168% * 18.2972% (0.89 0.56 0.02) = 10.854% kept HA ALA 93 - QE TYR 83 12.16 +/- 3.75 4.232% * 0.4878% (0.67 0.02 0.02) = 0.120% kept HA1 GLY 114 - QE TYR 83 13.60 +/- 3.80 2.399% * 0.6658% (0.91 0.02 0.02) = 0.093% HA LYS+ 44 - QE TYR 83 16.95 +/- 4.28 1.328% * 0.6444% (0.88 0.02 0.02) = 0.050% HB THR 96 - QE TYR 83 13.55 +/- 4.10 2.533% * 0.1868% (0.25 0.02 0.02) = 0.028% HA ILE 48 - QE TYR 83 18.28 +/- 4.22 2.507% * 0.1109% (0.15 0.02 0.02) = 0.016% Distance limit 5.42 A violated in 1 structures by 0.09 A, kept. Peak 547 (4.70, 6.73, 118.60 ppm): 6 chemical-shift based assignments, quality = 0.287, support = 2.01, residual support = 63.2: HA TYR 83 - QE TYR 83 5.00 +/- 0.55 55.500% * 73.7523% (0.28 2.18 70.38) = 89.803% kept HA ASN 89 - QE TYR 83 9.54 +/- 2.47 20.224% * 21.4135% (0.32 0.56 0.02) = 9.501% kept HA ASN 119 - QE TYR 83 13.77 +/- 4.88 13.612% * 1.5901% (0.67 0.02 0.02) = 0.475% kept HA2 GLY 30 - QE TYR 83 14.82 +/- 3.83 4.425% * 0.9817% (0.41 0.02 0.02) = 0.095% HA THR 61 - QE TYR 83 20.10 +/- 4.57 2.172% * 1.8290% (0.77 0.02 0.02) = 0.087% HA PRO 31 - QE TYR 83 14.87 +/- 3.79 4.067% * 0.4333% (0.18 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 548 (0.46, 6.73, 118.58 ppm): 3 chemical-shift based assignments, quality = 0.719, support = 3.19, residual support = 20.5: QD2 LEU 74 - QE TYR 83 7.10 +/- 3.29 58.763% * 89.8664% (0.72 3.31 21.35) = 95.997% kept QG2 ILE 68 - QE TYR 83 11.31 +/- 2.94 21.872% * 9.5644% (0.75 0.34 0.02) = 3.803% kept QD2 LEU 43 - QE TYR 83 12.93 +/- 3.37 19.365% * 0.5692% (0.75 0.02 0.02) = 0.200% kept Distance limit 5.50 A violated in 8 structures by 1.79 A, kept. Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.682, support = 3.54, residual support = 21.3: T QD1 LEU 74 - QE TYR 83 6.71 +/- 2.93 100.000% *100.0000% (0.68 10.00 3.54 21.35) = 100.000% kept Distance limit 5.50 A violated in 7 structures by 1.75 A, kept. Peak 550 (2.32, 7.06, 133.69 ppm): 5 chemical-shift based assignments, quality = 0.662, support = 3.71, residual support = 70.4: O T HB2 TYR 83 - QD TYR 83 2.52 +/- 0.16 95.438% * 99.6072% (0.66 10.0 10.00 3.71 70.38) = 99.995% kept HB3 PRO 86 - QD TYR 83 10.17 +/- 1.30 1.801% * 0.1437% (0.96 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 86 - QD TYR 83 10.80 +/- 1.32 1.503% * 0.0596% (0.40 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - QD TYR 83 20.86 +/- 5.47 0.656% * 0.1108% (0.74 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - QD TYR 83 19.63 +/- 6.05 0.603% * 0.0787% (0.52 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 551 (1.68, 7.06, 133.69 ppm): 5 chemical-shift based assignments, quality = 0.383, support = 3.23, residual support = 13.5: HG3 ARG+ 84 - QD TYR 83 5.09 +/- 1.01 41.269% * 67.2593% (0.33 3.51 14.90) = 90.792% kept HD3 LYS+ 55 - QD TYR 83 20.87 +/- 5.80 7.785% * 30.5613% (0.93 0.56 0.02) = 7.782% kept HB VAL 99 - QD TYR 83 9.76 +/- 5.10 25.541% * 1.0836% (0.93 0.02 0.02) = 0.905% kept HB3 MET 126 - QD TYR 83 18.32 +/- 9.12 15.557% * 0.8991% (0.77 0.02 0.02) = 0.457% kept HB3 MET 97 - QD TYR 83 11.68 +/- 4.17 9.848% * 0.1966% (0.17 0.02 0.02) = 0.063% Distance limit 5.27 A violated in 0 structures by 0.03 A, kept. Peak 552 (0.90, 7.06, 133.69 ppm): 13 chemical-shift based assignments, quality = 0.603, support = 1.98, residual support = 8.71: QG1 VAL 80 - QD TYR 83 4.11 +/- 1.00 24.100% * 21.8312% (0.66 1.61 4.68) = 35.594% kept HG LEU 74 - QD TYR 83 8.22 +/- 3.56 12.710% * 37.0292% (0.55 3.30 21.35) = 31.838% kept QG2 VAL 73 - QD TYR 83 7.31 +/- 3.32 14.734% * 17.5301% (0.51 1.68 0.68) = 17.473% kept QG1 VAL 122 - QD TYR 83 11.13 +/- 6.60 15.431% * 5.7390% (0.51 0.55 2.19) = 5.991% kept QG2 VAL 105 - QD TYR 83 8.01 +/- 2.90 10.837% * 8.0879% (0.95 0.42 0.02) = 5.930% kept QG2 VAL 99 - QD TYR 83 8.54 +/- 4.44 14.537% * 2.4434% (0.47 0.25 0.02) = 2.403% kept HG13 ILE 68 - QD TYR 83 12.31 +/- 3.02 1.695% * 4.6598% (0.96 0.24 0.02) = 0.534% kept QD1 LEU 67 - QD TYR 83 13.93 +/- 4.06 1.632% * 1.4867% (0.96 0.08 0.02) = 0.164% kept QG2 VAL 87 - QD TYR 83 10.78 +/- 1.21 1.415% * 0.3948% (0.96 0.02 0.02) = 0.038% QG1 VAL 47 - QD TYR 83 15.03 +/- 2.10 0.482% * 0.3922% (0.96 0.02 0.02) = 0.013% QG1 VAL 40 - QD TYR 83 15.18 +/- 3.69 1.140% * 0.1221% (0.30 0.02 0.02) = 0.009% QG2 VAL 125 - QD TYR 83 15.76 +/- 6.03 0.899% * 0.1350% (0.33 0.02 0.02) = 0.008% QG2 VAL 47 - QD TYR 83 15.83 +/- 2.15 0.387% * 0.1485% (0.36 0.02 0.02) = 0.004% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 553 (0.46, 7.06, 133.69 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 2.9, residual support = 21.2: QD2 LEU 74 - QD TYR 83 7.14 +/- 3.11 58.256% * 98.5843% (0.74 2.92 21.35) = 99.488% kept QG2 ILE 68 - QD TYR 83 11.19 +/- 2.80 23.184% * 0.7078% (0.77 0.02 0.02) = 0.284% kept QD2 LEU 43 - QD TYR 83 13.10 +/- 3.16 18.560% * 0.7078% (0.77 0.02 0.02) = 0.228% kept Distance limit 5.50 A violated in 9 structures by 1.82 A, kept. Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.7, support = 3.64, residual support = 21.3: T QD1 LEU 74 - QD TYR 83 6.77 +/- 2.59 100.000% *100.0000% (0.70 10.00 3.64 21.35) = 100.000% kept Distance limit 5.50 A violated in 9 structures by 1.75 A, kept. Peak 555 (7.20, 7.20, 125.23 ppm): 1 diagonal assignment: * HH2 TRP 51 - HH2 TRP 51 (1.00) kept Peak 556 (6.75, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 1.76, residual support = 64.2: O HZ3 TRP 51 - HZ2 TRP 51 4.30 +/- 0.00 68.090% * 99.3957% (0.98 10.0 1.76 64.39) = 99.780% kept HZ3 TRP 51 - HN ILE 48 7.90 +/- 3.10 28.737% * 0.5144% (0.13 1.0 0.66 2.17) = 0.218% kept QE TYR 83 - HZ2 TRP 51 16.51 +/- 4.73 1.935% * 0.0791% (0.69 1.0 0.02 0.02) = 0.002% QE TYR 83 - HN ILE 48 17.97 +/- 3.48 1.238% * 0.0109% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.63, 7.19, 125.29 ppm): 11 chemical-shift based assignments, quality = 0.937, support = 1.47, residual support = 32.0: HG LEU 23 - HH2 TRP 51 2.80 +/- 0.77 67.512% * 79.4186% (0.95 1.48 32.56) = 98.197% kept HB3 ARG+ 22 - HH2 TRP 51 8.04 +/- 1.43 5.603% * 14.6014% (0.32 0.80 0.02) = 1.498% kept HB2 LEU 67 - HH2 TRP 51 11.87 +/- 3.10 6.423% * 1.0706% (0.95 0.02 0.02) = 0.126% kept HB3 LEU 17 - HH2 TRP 51 11.97 +/- 4.47 10.178% * 0.3312% (0.29 0.02 0.02) = 0.062% HB ILE 100 - HH2 TRP 51 11.67 +/- 2.51 1.540% * 1.0706% (0.95 0.02 0.02) = 0.030% HG12 ILE 101 - HH2 TRP 51 13.03 +/- 2.47 1.322% * 1.0706% (0.95 0.02 0.02) = 0.026% HG2 LYS+ 110 - HH2 TRP 51 15.64 +/- 5.21 2.695% * 0.5223% (0.46 0.02 0.02) = 0.026% HG3 LYS+ 110 - HH2 TRP 51 15.93 +/- 5.01 2.324% * 0.4811% (0.43 0.02 0.02) = 0.020% HD3 LYS+ 32 - HH2 TRP 51 15.02 +/- 2.70 1.282% * 0.2389% (0.21 0.02 0.02) = 0.006% HG3 LYS+ 78 - HH2 TRP 51 20.22 +/- 2.53 0.308% * 0.8963% (0.79 0.02 0.02) = 0.005% HB3 MET 97 - HH2 TRP 51 14.36 +/- 2.90 0.813% * 0.2983% (0.26 0.02 0.02) = 0.004% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 558 (1.00, 7.19, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 0.02: HG2 LYS+ 20 - HH2 TRP 51 9.49 +/- 2.23 33.864% * 30.7612% (0.95 0.02 0.02) = 41.024% kept QG1 VAL 99 - HH2 TRP 51 11.39 +/- 2.20 22.565% * 28.4593% (0.88 0.02 0.02) = 25.290% kept HG LEU 74 - HH2 TRP 51 12.16 +/- 3.00 18.717% * 25.7731% (0.79 0.02 0.02) = 18.997% kept HG13 ILE 100 - HH2 TRP 51 11.49 +/- 3.32 24.854% * 15.0064% (0.46 0.02 0.02) = 14.688% kept Distance limit 5.39 A violated in 17 structures by 2.68 A, eliminated. Peak unassigned. Peak 560 (7.11, 7.32, 133.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (0.01, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.738, support = 3.64, residual support = 31.4: QG2 ILE 19 - QE PHE 34 2.99 +/- 0.89 100.000% *100.0000% (0.74 3.64 31.42) = 100.000% kept Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 2.1, residual support = 7.59: T QD1 LEU 43 - QE PHE 34 3.27 +/- 0.98 100.000% *100.0000% (0.80 10.00 2.10 7.59) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 3.19, residual support = 31.4: QG2 ILE 19 - QD PHE 34 3.93 +/- 0.86 100.000% *100.0000% (0.80 3.19 31.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 564 (-0.12, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 2.12, residual support = 7.59: T QD1 LEU 43 - QD PHE 34 3.72 +/- 0.91 100.000% *100.0000% (0.41 10.00 2.12 7.59) = 100.000% kept Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 565 (3.16, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.898, support = 2.33, residual support = 49.3: T HB3 PHE 34 - QE PHE 34 4.49 +/- 0.05 47.342% * 97.4549% (0.90 10.00 2.34 49.87) = 98.938% kept HD3 PRO 35 - QE PHE 34 6.02 +/- 0.72 22.171% * 2.1441% (0.76 1.00 0.52 0.11) = 1.019% kept HB3 HIS+ 98 - QE PHE 34 8.79 +/- 3.57 23.381% * 0.0387% (0.36 1.00 0.02 0.02) = 0.019% T HA1 GLY 58 - QE PHE 34 13.42 +/- 3.10 3.711% * 0.2249% (0.21 10.00 0.02 0.02) = 0.018% HD3 ARG+ 84 - QE PHE 34 15.10 +/- 2.84 1.703% * 0.0708% (0.65 1.00 0.02 0.02) = 0.003% HD2 ARG+ 53 - QE PHE 34 15.94 +/- 3.32 1.692% * 0.0666% (0.62 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 566 (2.61, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.525, support = 2.42, residual support = 47.1: T HB2 PHE 34 - QE PHE 34 4.48 +/- 0.04 62.763% * 83.2732% (0.50 10.00 2.46 49.87) = 94.320% kept HE2 LYS+ 20 - QE PHE 34 7.63 +/- 1.84 20.558% * 14.8656% (0.93 1.00 1.92 0.81) = 5.515% kept T HA1 GLY 58 - QE PHE 34 13.42 +/- 3.10 5.132% * 1.5742% (0.95 10.00 0.02 0.02) = 0.146% kept HB3 ASP- 36 - QE PHE 34 9.58 +/- 1.58 8.640% * 0.0861% (0.52 1.00 0.02 0.02) = 0.013% HB2 ASP- 25 - QE PHE 34 16.76 +/- 1.62 1.329% * 0.1569% (0.94 1.00 0.02 0.02) = 0.004% HB3 ASP- 82 - QE PHE 34 16.75 +/- 2.80 1.578% * 0.0440% (0.26 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 567 (2.80, 7.34, 131.42 ppm): 8 chemical-shift based assignments, quality = 0.942, support = 3.75, residual support = 35.8: T HE3 LYS+ 32 - QE PHE 34 4.05 +/- 0.65 66.241% * 97.9718% (0.94 10.00 3.76 35.82) = 99.904% kept T HA1 GLY 58 - QE PHE 34 13.42 +/- 3.10 3.702% * 0.8600% (0.83 10.00 0.02 0.02) = 0.049% T HE3 LYS+ 111 - QE PHE 34 19.95 +/- 4.09 1.551% * 0.8865% (0.85 10.00 0.02 0.02) = 0.021% HB3 ASN 89 - QE PHE 34 11.19 +/- 3.20 13.311% * 0.0639% (0.62 1.00 0.02 0.12) = 0.013% HA2 GLY 58 - QE PHE 34 14.08 +/- 3.48 3.494% * 0.0986% (0.95 1.00 0.02 0.02) = 0.005% HB2 ASN 119 - QE PHE 34 17.10 +/- 5.37 6.146% * 0.0443% (0.43 1.00 0.02 0.02) = 0.004% HB3 ASN 119 - QE PHE 34 17.61 +/- 5.21 3.823% * 0.0305% (0.29 1.00 0.02 0.02) = 0.002% HB3 ASN 57 - QE PHE 34 16.38 +/- 3.60 1.731% * 0.0443% (0.43 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.32, 7.35, 131.45 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 0.99, residual support = 1.3: T QB ALA 103 - QE PHE 34 8.64 +/- 2.83 17.302% * 87.8577% (0.72 10.00 0.98 1.19) = 86.669% kept HB2 LEU 17 - QE PHE 34 7.48 +/- 2.53 20.956% * 5.2042% (0.30 1.00 1.38 3.98) = 6.218% kept HG LEU 74 - QE PHE 34 8.62 +/- 2.03 15.250% * 3.3499% (0.53 1.00 0.51 0.02) = 2.913% kept HG3 LYS+ 20 - QE PHE 34 7.89 +/- 1.29 18.518% * 2.5086% (0.14 1.00 1.43 0.81) = 2.648% kept QG2 THR 46 - QE PHE 34 7.76 +/- 3.47 25.999% * 1.0444% (0.28 1.00 0.31 0.02) = 1.548% kept HB2 LYS+ 55 - QE PHE 34 15.31 +/- 2.76 1.975% * 0.0351% (0.14 1.00 0.02 0.02) = 0.004% Distance limit 4.90 A violated in 3 structures by 0.42 A, kept. Peak 570 (1.32, 7.04, 130.39 ppm): 6 chemical-shift based assignments, quality = 0.824, support = 1.2, residual support = 2.71: T QB ALA 103 - QE PHE 21 7.63 +/- 2.68 16.472% * 86.3241% (0.88 10.00 1.12 2.39) = 85.277% kept HG LEU 74 - QE PHE 21 8.11 +/- 2.76 16.558% * 10.0769% (0.64 1.00 1.80 1.93) = 10.007% kept HG3 LYS+ 20 - QE PHE 21 6.33 +/- 1.71 24.597% * 2.3491% (0.17 1.00 1.56 13.66) = 3.465% kept HB2 LEU 17 - QE PHE 21 8.17 +/- 3.57 16.801% * 1.1613% (0.37 1.00 0.36 0.02) = 1.170% kept QG2 THR 46 - QE PHE 21 7.45 +/- 2.83 20.261% * 0.0585% (0.33 1.00 0.02 0.02) = 0.071% HB2 LYS+ 55 - QE PHE 21 11.65 +/- 3.68 5.310% * 0.0300% (0.17 1.00 0.02 0.02) = 0.010% Distance limit 5.43 A violated in 0 structures by 0.10 A, kept. Peak 571 (1.63, 7.04, 130.39 ppm): 10 chemical-shift based assignments, quality = 0.765, support = 1.39, residual support = 3.04: HB2 LEU 67 - QE PHE 21 7.68 +/- 3.51 21.737% * 50.3616% (0.85 1.41 1.45) = 59.074% kept HB3 ARG+ 22 - QE PHE 21 6.70 +/- 1.71 15.308% * 40.8980% (0.59 1.63 6.45) = 33.784% kept HG LEU 23 - QE PHE 21 6.91 +/- 2.61 19.397% * 5.7601% (0.90 0.15 0.02) = 6.029% kept HB ILE 100 - QE PHE 21 9.06 +/- 2.76 9.950% * 0.7166% (0.85 0.02 0.02) = 0.385% kept HB3 MET 97 - QE PHE 21 9.03 +/- 3.66 11.112% * 0.4346% (0.52 0.02 0.20) = 0.261% kept HG12 ILE 101 - QE PHE 21 9.32 +/- 2.59 6.413% * 0.7166% (0.85 0.02 0.02) = 0.248% kept HG3 ARG+ 84 - QE PHE 21 13.59 +/- 4.65 10.511% * 0.2550% (0.30 0.02 0.02) = 0.145% kept HG2 LYS+ 110 - QE PHE 21 14.99 +/- 4.07 2.539% * 0.2060% (0.24 0.02 0.02) = 0.028% HG3 LYS+ 78 - QE PHE 21 16.62 +/- 3.22 1.113% * 0.4677% (0.55 0.02 0.02) = 0.028% HG3 LYS+ 110 - QE PHE 21 15.10 +/- 4.02 1.920% * 0.1839% (0.22 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 572 (0.10, 7.04, 130.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (0.01, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 0.429, residual support = 0.429: QG2 ILE 19 - QE PHE 21 5.45 +/- 2.76 100.000% *100.0000% (0.88 0.43 0.43) = 100.000% kept Distance limit 5.46 A violated in 6 structures by 1.19 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 27 with multiple volume contributions : 51 eliminated by violation filter : 3 Peaks: selected : 241 without assignment : 155 with assignment : 86 with unique assignment : 39 with multiple assignment : 47 with reference assignment : 27 with identical reference assignment : 22 with compatible reference assignment : 5 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 59 Atoms with eliminated volume contribution > 2.5: Peak 1 (4.09, 9.49, 134.56 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 12.9: * O HA ALA 70 - HN ALA 70 2.39 +/- 0.20 80.637% * 97.5093% (0.84 10.0 2.00 12.89) = 99.863% kept HA ASN 89 - HN ALA 70 12.86 +/- 3.90 4.458% * 2.1745% (1.00 1.0 0.37 0.02) = 0.123% kept HA LYS+ 44 - HN ALA 70 11.58 +/- 3.62 10.655% * 0.0857% (0.73 1.0 0.02 0.44) = 0.012% HA VAL 105 - HN ALA 70 15.02 +/- 4.64 0.942% * 0.0568% (0.49 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN ALA 70 16.60 +/- 3.18 0.550% * 0.0892% (0.76 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN ALA 70 16.58 +/- 4.56 1.444% * 0.0194% (0.17 1.0 0.02 0.02) = 0.000% HA THR 46 - HN ALA 70 14.83 +/- 3.81 0.829% * 0.0291% (0.25 1.0 0.02 0.02) = 0.000% HB2 SER 49 - HN ALA 70 16.72 +/- 2.86 0.485% * 0.0360% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 5 (4.94, 9.50, 134.56 ppm): 3 chemical-shift based assignments, quality = 0.166, support = 0.193, residual support = 0.02: HA GLN 102 - HN ALA 70 14.12 +/- 2.51 19.036% * 83.4665% (0.15 0.26 0.02) = 71.064% kept HA HIS+ 98 - HN ALA 70 12.13 +/- 3.94 34.739% * 10.2135% (0.24 0.02 0.02) = 15.869% kept HA ALA 33 - HN ALA 70 9.73 +/- 3.11 46.225% * 6.3200% (0.15 0.02 0.02) = 13.067% kept Reference assignment not found: HA MET 97 - HN ALA 70 Distance limit 5.39 A violated in 12 structures by 2.52 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 6 (9.24, 9.25, 131.84 ppm): 1 diagonal assignment: * HN ILE 100 - HN ILE 100 (0.83) kept Peak 7 (4.68, 9.25, 131.84 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 0.02, residual support = 0.0567: HA TYR 83 - HN ILE 100 11.77 +/- 5.02 29.740% * 21.0293% (0.76 0.02 0.02) = 36.401% kept HA THR 61 - HN ILE 100 15.94 +/- 3.34 14.317% * 26.9722% (0.98 0.02 0.02) = 22.476% kept HA ASN 119 - HN ILE 100 17.02 +/- 4.39 11.750% * 27.5171% (1.00 0.02 0.02) = 18.819% kept HA ASN 89 - HN ILE 100 11.58 +/- 2.25 23.881% * 9.9691% (0.36 0.02 0.28) = 13.856% kept HA LYS+ 120 - HN ILE 100 17.94 +/- 5.34 12.974% * 6.8614% (0.25 0.02 0.02) = 5.181% kept HA ASP- 36 - HN ILE 100 18.89 +/- 3.76 7.337% * 7.6508% (0.28 0.02 0.02) = 3.267% kept Reference assignment not found: HA ILE 100 - HN ILE 100 Distance limit 4.53 A violated in 16 structures by 4.19 A, eliminated. Peak unassigned. Peak 8 (0.90, 9.25, 131.84 ppm): 13 chemical-shift based assignments, quality = 0.52, support = 3.67, residual support = 12.5: * QG2 VAL 99 - HN ILE 100 3.27 +/- 1.00 37.037% * 40.7612% (0.48 3.77 11.68) = 63.586% kept HG LEU 74 - HN ILE 100 6.53 +/- 2.12 16.745% * 47.6307% (0.56 3.77 15.22) = 33.593% kept HG13 ILE 68 - HN ILE 100 9.18 +/- 2.86 6.057% * 6.8691% (0.99 0.31 0.29) = 1.752% kept QG2 VAL 73 - HN ILE 100 8.77 +/- 2.47 7.110% * 1.9796% (0.52 0.17 0.02) = 0.593% kept QG2 VAL 87 - HN ILE 100 12.99 +/- 3.33 6.144% * 0.4436% (0.99 0.02 0.02) = 0.115% kept QD1 LEU 67 - HN ILE 100 10.58 +/- 3.45 5.880% * 0.4445% (1.00 0.02 0.02) = 0.110% kept QG1 VAL 80 - HN ILE 100 10.65 +/- 3.51 7.071% * 0.3054% (0.68 0.02 0.02) = 0.091% QG1 VAL 122 - HN ILE 100 16.06 +/- 5.57 5.248% * 0.2339% (0.52 0.02 0.02) = 0.052% QG2 VAL 105 - HN ILE 100 11.13 +/- 2.59 2.674% * 0.4357% (0.98 0.02 0.02) = 0.049% QG1 VAL 47 - HN ILE 100 11.79 +/- 2.36 1.755% * 0.4406% (0.99 0.02 0.02) = 0.033% QG1 VAL 40 - HN ILE 100 12.86 +/- 3.79 2.720% * 0.1372% (0.31 0.02 0.02) = 0.016% QG2 VAL 47 - HN ILE 100 12.61 +/- 2.61 1.107% * 0.1668% (0.37 0.02 0.02) = 0.008% QG2 VAL 125 - HN ILE 100 19.74 +/- 6.05 0.453% * 0.1516% (0.34 0.02 0.02) = 0.003% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.64, 9.25, 131.84 ppm): 9 chemical-shift based assignments, quality = 0.684, support = 4.26, residual support = 20.5: * O HB ILE 100 - HN ILE 100 3.13 +/- 0.63 51.757% * 83.5272% (0.68 10.0 4.35 21.07) = 94.990% kept HG12 ILE 101 - HN ILE 100 6.02 +/- 1.32 15.558% * 11.9701% (0.68 1.0 2.87 12.40) = 4.092% kept HB3 MET 97 - HN ILE 100 7.23 +/- 1.69 9.724% * 4.1077% (0.72 1.0 0.93 0.43) = 0.878% kept HB3 ARG+ 22 - HN ILE 100 9.23 +/- 3.01 10.209% * 0.0974% (0.80 1.0 0.02 0.02) = 0.022% HB2 LEU 67 - HN ILE 100 11.89 +/- 3.74 3.829% * 0.0835% (0.68 1.0 0.02 0.02) = 0.007% HG3 ARG+ 84 - HN ILE 100 12.63 +/- 3.84 4.530% * 0.0592% (0.48 1.0 0.02 0.02) = 0.006% HG LEU 23 - HN ILE 100 11.71 +/- 2.04 2.015% * 0.0929% (0.76 1.0 0.02 0.02) = 0.004% HG3 LYS+ 78 - HN ILE 100 13.98 +/- 3.66 1.317% * 0.0456% (0.37 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN ILE 100 17.51 +/- 4.11 1.060% * 0.0165% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 10 (1.02, 9.25, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.87, support = 3.79, residual support = 16.5: HG13 ILE 100 - HN ILE 100 3.74 +/- 0.68 32.523% * 39.1275% (1.00 3.91 21.07) = 43.676% kept * QG1 VAL 99 - HN ILE 100 3.36 +/- 0.71 39.172% * 26.7820% (0.72 3.68 11.68) = 36.007% kept HG LEU 74 - HN ILE 100 6.53 +/- 2.12 17.555% * 33.1384% (0.87 3.77 15.22) = 19.966% kept HG2 LYS+ 20 - HN ILE 100 6.44 +/- 2.00 10.750% * 0.9521% (0.45 0.21 2.63) = 0.351% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 11 (9.07, 9.25, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.922, support = 0.02, residual support = 0.02: * T HN LYS+ 66 - HN ILE 100 13.81 +/- 4.60 65.357% * 90.4009% (0.92 10.00 0.02 0.02) = 94.672% kept HN GLU- 54 - HN ILE 100 19.10 +/- 3.34 34.643% * 9.5991% (0.98 1.00 0.02 0.02) = 5.328% kept Distance limit 5.13 A violated in 18 structures by 7.86 A, eliminated. Peak unassigned. Peak 12 (4.46, 9.25, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.886, support = 3.91, residual support = 15.8: * O HA VAL 99 - HN ILE 100 2.45 +/- 0.25 53.058% * 42.1689% (0.80 10.0 3.13 11.68) = 55.046% kept O HA ILE 100 - HN ILE 100 2.85 +/- 0.05 34.130% * 52.6626% (1.00 10.0 4.91 21.07) = 44.221% kept HA ILE 101 - HN ILE 100 5.11 +/- 0.44 6.072% * 4.8720% (0.99 1.0 1.85 12.40) = 0.728% kept HA VAL 73 - HN ILE 100 9.68 +/- 2.65 1.902% * 0.0337% (0.64 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HN ILE 100 12.77 +/- 3.06 0.664% * 0.0508% (0.96 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN ILE 100 10.66 +/- 1.00 0.664% * 0.0498% (0.94 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ILE 100 11.58 +/- 2.25 0.760% * 0.0344% (0.65 1.0 0.02 0.28) = 0.001% HA PRO 86 - HN ILE 100 13.88 +/- 2.82 0.495% * 0.0522% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN ILE 100 10.36 +/- 2.51 1.437% * 0.0117% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 100 15.19 +/- 3.05 0.339% * 0.0486% (0.92 1.0 0.02 0.02) = 0.000% HB THR 24 - HN ILE 100 15.09 +/- 2.46 0.293% * 0.0081% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 100 17.56 +/- 3.38 0.188% * 0.0071% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 13 (0.77, 9.25, 131.84 ppm): 5 chemical-shift based assignments, quality = 0.743, support = 4.4, residual support = 20.6: * HG12 ILE 100 - HN ILE 100 3.28 +/- 0.83 32.794% * 68.5647% (1.00 4.19 21.07) = 68.093% kept QD1 ILE 100 - HN ILE 100 2.47 +/- 0.90 47.333% * 16.7965% (0.20 5.19 21.07) = 24.077% kept HG LEU 74 - HN ILE 100 6.53 +/- 2.12 18.069% * 14.2980% (0.23 3.77 15.22) = 7.824% kept HG3 LYS+ 44 - HN ILE 100 13.90 +/- 3.78 0.573% * 0.2836% (0.86 0.02 0.02) = 0.005% HG3 LYS+ 66 - HN ILE 100 13.16 +/- 4.54 1.231% * 0.0573% (0.17 0.02 0.02) = 0.002% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 14 (9.28, 9.29, 130.07 ppm): 1 diagonal assignment: * HN LEU 23 - HN LEU 23 (0.90) kept Peak 15 (5.17, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.646, support = 2.81, residual support = 5.67: * O HA ARG+ 22 - HN LEU 23 2.31 +/- 0.08 100.000% *100.0000% (0.65 10.0 2.81 5.67) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 16 (1.63, 9.29, 130.07 ppm): 11 chemical-shift based assignments, quality = 0.872, support = 3.91, residual support = 38.3: * HG LEU 23 - HN LEU 23 3.64 +/- 0.90 49.737% * 61.7745% (0.96 4.15 47.77) = 77.683% kept HB3 ARG+ 22 - HN LEU 23 4.52 +/- 0.23 31.000% * 26.5435% (0.53 3.27 5.67) = 20.804% kept HB ILE 100 - HN LEU 23 9.56 +/- 2.38 6.169% * 8.1648% (0.92 0.57 0.02) = 1.273% kept HG12 ILE 101 - HN LEU 23 11.61 +/- 2.57 3.088% * 2.5819% (0.92 0.18 0.02) = 0.202% kept HB2 LEU 67 - HN LEU 23 12.15 +/- 2.12 2.691% * 0.2850% (0.92 0.02 0.02) = 0.019% HB3 MET 97 - HN LEU 23 13.44 +/- 2.57 1.595% * 0.1384% (0.45 0.02 0.02) = 0.006% HG3 ARG+ 84 - HN LEU 23 15.49 +/- 4.35 1.588% * 0.0770% (0.25 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN LEU 23 19.14 +/- 3.49 0.533% * 0.1997% (0.65 0.02 0.02) = 0.003% HB3 LEU 17 - HN LEU 23 13.31 +/- 2.87 1.851% * 0.0541% (0.17 0.02 0.02) = 0.003% HG2 LYS+ 110 - HN LEU 23 16.46 +/- 4.71 0.921% * 0.0953% (0.31 0.02 0.02) = 0.002% HG3 LYS+ 110 - HN LEU 23 16.77 +/- 4.41 0.828% * 0.0858% (0.28 0.02 0.02) = 0.002% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 17 (1.92, 9.29, 130.07 ppm): 15 chemical-shift based assignments, quality = 0.997, support = 4.74, residual support = 47.1: * O HB2 LEU 23 - HN LEU 23 3.41 +/- 0.56 55.949% * 92.3041% (1.00 10.0 4.79 47.77) = 98.263% kept HB ILE 29 - HN LEU 23 6.52 +/- 1.45 12.743% * 7.0310% (0.90 1.0 1.70 10.67) = 1.705% kept HB3 GLN 102 - HN LEU 23 9.99 +/- 4.27 9.609% * 0.0670% (0.73 1.0 0.02 1.44) = 0.012% HB3 GLU- 56 - HN LEU 23 14.77 +/- 3.16 2.190% * 0.0921% (1.00 1.0 0.02 0.02) = 0.004% HB2 PRO 116 - HN LEU 23 11.94 +/- 3.60 3.343% * 0.0597% (0.65 1.0 0.02 2.28) = 0.004% HB3 GLU- 54 - HN LEU 23 13.24 +/- 3.52 2.161% * 0.0634% (0.69 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN LEU 23 14.30 +/- 3.54 2.354% * 0.0523% (0.57 1.0 0.02 0.02) = 0.002% HD3 LYS+ 63 - HN LEU 23 15.89 +/- 4.28 1.259% * 0.0828% (0.90 1.0 0.02 0.02) = 0.002% HB3 MET 118 - HN LEU 23 14.21 +/- 4.08 1.843% * 0.0486% (0.53 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN LEU 23 10.65 +/- 1.94 2.834% * 0.0162% (0.17 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN LEU 23 12.73 +/- 2.99 2.078% * 0.0183% (0.20 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN LEU 23 14.66 +/- 2.54 1.206% * 0.0315% (0.34 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN LEU 23 22.48 +/- 1.87 0.258% * 0.0905% (0.98 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN LEU 23 13.30 +/- 1.82 1.459% * 0.0142% (0.15 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 23 21.06 +/- 5.41 0.715% * 0.0285% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 18 (0.27, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 4.37, residual support = 47.8: * QD2 LEU 23 - HN LEU 23 3.25 +/- 0.92 100.000% *100.0000% (0.37 4.37 47.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 19 (3.28, 9.29, 130.07 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 3.54, residual support = 47.8: * O HA LEU 23 - HN LEU 23 2.87 +/- 0.12 95.143% * 99.7822% (1.00 10.0 3.54 47.77) = 99.996% kept HD3 ARG+ 53 - HN LEU 23 12.58 +/- 2.65 1.997% * 0.0978% (0.98 1.0 0.02 0.02) = 0.002% HE3 LYS+ 63 - HN LEU 23 16.20 +/- 4.76 1.491% * 0.0989% (0.99 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN LEU 23 13.51 +/- 3.02 1.370% * 0.0211% (0.21 1.0 0.02 1.25) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.38, 9.29, 130.07 ppm): 10 chemical-shift based assignments, quality = 0.449, support = 2.75, residual support = 5.5: * HG3 ARG+ 22 - HN LEU 23 4.25 +/- 0.74 47.793% * 77.3758% (0.45 2.83 5.67) = 97.002% kept HG LEU 74 - HN LEU 23 11.25 +/- 2.53 4.524% * 14.7441% (0.50 0.49 0.02) = 1.750% kept HG3 LYS+ 20 - HN LEU 23 7.96 +/- 1.66 13.973% * 1.2853% (0.20 0.11 0.02) = 0.471% kept HB3 LYS+ 20 - HN LEU 23 8.25 +/- 1.07 8.836% * 1.1962% (0.98 0.02 0.02) = 0.277% kept HB2 LYS+ 20 - HN LEU 23 8.67 +/- 0.90 6.469% * 1.1544% (0.94 0.02 0.02) = 0.196% kept HD3 LYS+ 20 - HN LEU 23 7.97 +/- 1.87 12.370% * 0.5471% (0.45 0.02 0.02) = 0.178% kept QG2 THR 39 - HN LEU 23 15.46 +/- 2.09 1.216% * 1.1962% (0.98 0.02 0.02) = 0.038% HG13 ILE 19 - HN LEU 23 12.20 +/- 1.29 2.633% * 0.5017% (0.41 0.02 0.02) = 0.035% QB ALA 91 - HN LEU 23 14.45 +/- 2.12 1.449% * 0.7895% (0.65 0.02 0.02) = 0.030% HG2 LYS+ 78 - HN LEU 23 19.37 +/- 3.40 0.737% * 1.2096% (0.99 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 21 (1.74, 9.29, 130.07 ppm): 6 chemical-shift based assignments, quality = 0.708, support = 0.585, residual support = 0.934: HB3 GLU- 50 - HN LEU 23 9.97 +/- 3.10 26.225% * 65.4205% (0.80 0.69 1.27) = 73.048% kept HB2 ARG+ 84 - HN LEU 23 15.24 +/- 5.18 15.364% * 21.1792% (0.57 0.32 0.02) = 13.855% kept HB ILE 48 - HN LEU 23 9.81 +/- 3.04 25.728% * 11.1451% (0.34 0.28 0.02) = 12.209% kept HB VAL 94 - HN LEU 23 15.77 +/- 2.91 8.042% * 1.6177% (0.69 0.02 0.02) = 0.554% kept HB3 ARG+ 53 - HN LEU 23 12.69 +/- 2.49 13.958% * 0.3187% (0.14 0.02 0.02) = 0.189% kept HB3 GLU- 18 - HN LEU 23 13.33 +/- 2.05 10.682% * 0.3187% (0.14 0.02 0.02) = 0.145% kept Distance limit 5.50 A violated in 9 structures by 1.52 A, kept. Peak 22 (9.07, 9.08, 129.85 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (0.92) kept Peak 23 (4.18, 9.08, 129.85 ppm): 7 chemical-shift based assignments, quality = 0.512, support = 0.591, residual support = 0.209: HA GLU- 64 - HN LYS+ 66 5.97 +/- 0.54 53.488% * 30.7009% (0.69 0.24 0.11) = 52.409% kept HA LYS+ 44 - HN LYS+ 66 9.13 +/- 2.76 24.553% * 59.2248% (0.31 1.01 0.32) = 46.410% kept HA ASP- 82 - HN LYS+ 66 21.85 +/- 6.89 9.675% * 1.5495% (0.41 0.02 0.02) = 0.478% kept HA ASN 89 - HN LYS+ 66 16.70 +/- 2.98 3.232% * 3.6199% (0.96 0.02 0.02) = 0.373% kept HA MET 126 - HN LYS+ 66 26.97 +/- 7.24 1.441% * 3.4792% (0.92 0.02 0.02) = 0.160% kept HA VAL 73 - HN LYS+ 66 14.90 +/- 3.00 5.622% * 0.6799% (0.18 0.02 0.02) = 0.122% kept HA GLU- 109 - HN LYS+ 66 23.60 +/- 5.47 1.988% * 0.7459% (0.20 0.02 0.02) = 0.047% Distance limit 4.12 A violated in 10 structures by 1.54 A, kept. Peak 24 (0.72, 9.08, 129.85 ppm): 8 chemical-shift based assignments, quality = 0.522, support = 1.94, residual support = 6.37: * HG3 LYS+ 66 - HN LYS+ 66 3.61 +/- 0.75 35.240% * 35.3705% (0.53 2.30 7.18) = 62.668% kept HG LEU 67 - HN LYS+ 66 5.19 +/- 1.79 23.613% * 18.2171% (0.34 1.82 8.63) = 21.627% kept QG2 ILE 48 - HN LYS+ 66 6.35 +/- 1.92 16.233% * 11.0121% (0.80 0.47 0.02) = 8.987% kept QD1 ILE 68 - HN LYS+ 66 8.22 +/- 1.45 3.838% * 24.7066% (0.87 0.97 0.02) = 4.767% kept HG2 PRO 59 - HN LYS+ 66 9.40 +/- 3.40 9.946% * 1.8045% (0.37 0.16 0.02) = 0.902% kept HG LEU 74 - HN LYS+ 66 13.12 +/- 4.15 2.057% * 7.9064% (0.16 1.72 0.34) = 0.818% kept QG2 VAL 40 - HN LYS+ 66 11.58 +/- 3.09 5.355% * 0.5804% (0.99 0.02 0.02) = 0.156% kept QG2 ILE 101 - HN LYS+ 66 12.74 +/- 4.66 3.718% * 0.4023% (0.69 0.02 0.02) = 0.075% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 25 (1.65, 9.08, 129.85 ppm): 9 chemical-shift based assignments, quality = 0.471, support = 1.85, residual support = 7.59: * HB2 LEU 67 - HN LYS+ 66 5.10 +/- 0.85 46.553% * 65.0012% (0.41 2.06 8.63) = 87.894% kept HB3 MET 97 - HN LYS+ 66 13.03 +/- 3.75 13.033% * 29.5594% (0.94 0.41 0.02) = 11.190% kept HG12 ILE 101 - HN LYS+ 66 14.84 +/- 5.72 15.146% * 0.6322% (0.41 0.02 0.02) = 0.278% kept HB3 ARG+ 22 - HN LYS+ 66 13.31 +/- 3.38 5.904% * 1.5073% (0.98 0.02 0.02) = 0.259% kept HB ILE 100 - HN LYS+ 66 13.86 +/- 4.65 10.659% * 0.6322% (0.41 0.02 0.02) = 0.196% kept HG LEU 23 - HN LYS+ 66 14.00 +/- 3.34 3.819% * 0.7485% (0.49 0.02 0.02) = 0.083% HG3 ARG+ 84 - HN LYS+ 66 20.77 +/- 5.13 2.107% * 1.1752% (0.76 0.02 0.02) = 0.072% HB3 MET 126 - HN LYS+ 66 26.53 +/- 8.10 1.140% * 0.4746% (0.31 0.02 0.02) = 0.016% HG3 LYS+ 78 - HN LYS+ 66 22.04 +/- 6.16 1.639% * 0.2693% (0.17 0.02 0.02) = 0.013% Distance limit 4.82 A violated in 1 structures by 0.32 A, kept. Peak 26 (1.84, 9.08, 129.85 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 1.68, residual support = 7.18: * O HB2 LYS+ 66 - HN LYS+ 66 2.98 +/- 0.42 70.626% * 99.3414% (1.00 10.0 1.68 7.18) = 99.961% kept HB2 PRO 59 - HN LYS+ 66 8.66 +/- 3.11 17.176% * 0.0988% (0.83 1.0 0.02 0.02) = 0.024% HB3 PRO 59 - HN LYS+ 66 9.70 +/- 3.20 5.601% * 0.1141% (0.96 1.0 0.02 0.02) = 0.009% HB3 LYS+ 72 - HN LYS+ 66 13.93 +/- 2.95 1.895% * 0.0947% (0.80 1.0 0.02 0.02) = 0.003% HD3 LYS+ 72 - HN LYS+ 66 14.68 +/- 3.46 2.195% * 0.0263% (0.22 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN LYS+ 66 16.03 +/- 3.07 0.771% * 0.0576% (0.49 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HN LYS+ 66 17.93 +/- 2.88 0.457% * 0.0904% (0.76 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN LYS+ 66 19.99 +/- 3.76 0.341% * 0.1141% (0.96 1.0 0.02 0.02) = 0.001% HD3 LYS+ 117 - HN LYS+ 66 20.88 +/- 5.73 0.653% * 0.0444% (0.37 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 66 23.49 +/- 5.63 0.284% * 0.0182% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.42, 9.08, 129.85 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 2.34, residual support = 7.18: * O HA LYS+ 66 - HN LYS+ 66 2.86 +/- 0.05 90.682% * 99.4611% (0.94 10.0 2.34 7.18) = 99.995% kept HA VAL 99 - HN LYS+ 66 13.91 +/- 4.91 5.666% * 0.0184% (0.17 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 66 14.90 +/- 3.00 1.071% * 0.0895% (0.85 1.0 0.02 0.02) = 0.001% HA THR 24 - HN LYS+ 66 17.05 +/- 3.87 0.763% * 0.0763% (0.73 1.0 0.02 0.02) = 0.001% HB THR 24 - HN LYS+ 66 18.13 +/- 3.71 0.557% * 0.0878% (0.83 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 66 16.70 +/- 2.98 0.630% * 0.0741% (0.70 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN LYS+ 66 24.16 +/- 5.44 0.306% * 0.1015% (0.96 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 66 22.10 +/- 4.33 0.324% * 0.0912% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 28 (0.54, 9.08, 129.85 ppm): 2 chemical-shift based assignments, quality = 0.71, support = 0.02, residual support = 0.02: HG13 ILE 101 - HN LYS+ 66 15.14 +/- 5.83 32.422% * 68.2799% (0.96 0.02 0.02) = 50.806% kept QD1 ILE 101 - HN LYS+ 66 11.45 +/- 4.34 67.578% * 31.7201% (0.45 0.02 0.02) = 49.194% kept Distance limit 5.45 A violated in 15 structures by 5.78 A, eliminated. Peak unassigned. Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 0.02, residual support = 0.02: * T HN ILE 100 - HN LYS+ 66 13.81 +/- 4.60 100.000% *100.0000% (0.92 10.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 18 structures by 8.34 A, eliminated. Peak unassigned. Peak 30 (4.17, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.177, support = 5.29, residual support = 21.2: * O HA VAL 73 - HN LEU 74 2.31 +/- 0.17 89.712% * 49.8169% (0.14 10.0 5.43 21.97) = 95.397% kept HA ASN 89 - HN LEU 74 8.12 +/- 2.31 4.615% * 43.7396% (0.97 1.0 2.55 5.77) = 4.308% kept HA LYS+ 44 - HN LEU 74 13.19 +/- 3.46 2.197% * 6.1179% (0.36 1.0 0.95 1.29) = 0.287% kept HB2 SER 88 - HN LEU 74 11.49 +/- 2.79 2.589% * 0.0882% (0.25 1.0 0.02 0.02) = 0.005% HA MET 126 - HN LEU 74 21.69 +/- 7.86 0.609% * 0.1586% (0.45 1.0 0.02 0.02) = 0.002% HA GLU- 64 - HN LEU 74 19.05 +/- 3.69 0.278% * 0.0788% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 31 (0.91, 8.45, 129.16 ppm): 13 chemical-shift based assignments, quality = 0.703, support = 5.44, residual support = 64.8: HG LEU 74 - HN LEU 74 3.63 +/- 0.70 26.143% * 44.0769% (0.59 7.57 104.55) = 53.419% kept * QG2 VAL 73 - HN LEU 74 3.62 +/- 0.43 25.982% * 29.2812% (0.84 3.56 21.97) = 35.270% kept HG13 ILE 68 - HN LEU 74 6.93 +/- 2.37 10.434% * 14.3058% (0.92 1.57 15.13) = 6.920% kept QG2 VAL 105 - HN LEU 74 8.11 +/- 2.86 9.350% * 7.3181% (0.76 0.97 3.47) = 3.172% kept QD1 LEU 17 - HN LEU 74 7.63 +/- 3.22 6.256% * 2.6878% (0.31 0.88 5.70) = 0.779% kept QD1 LEU 67 - HN LEU 74 10.57 +/- 3.22 6.976% * 0.8615% (0.87 0.10 16.29) = 0.279% kept QG1 VAL 105 - HN LEU 74 9.33 +/- 2.61 2.480% * 0.8223% (0.28 0.30 3.47) = 0.095% QG2 VAL 99 - HN LEU 74 8.24 +/- 1.91 3.529% * 0.1579% (0.80 0.02 6.44) = 0.026% QG2 VAL 87 - HN LEU 74 11.18 +/- 2.29 2.477% * 0.1769% (0.90 0.02 0.02) = 0.020% QG1 VAL 80 - HN LEU 74 9.42 +/- 2.78 2.215% * 0.0740% (0.38 0.02 0.15) = 0.008% QG1 VAL 122 - HN LEU 74 14.37 +/- 6.07 2.875% * 0.0492% (0.25 0.02 1.81) = 0.007% QG1 VAL 47 - HN LEU 74 12.71 +/- 3.05 0.678% * 0.1579% (0.80 0.02 0.02) = 0.005% QG2 VAL 47 - HN LEU 74 13.71 +/- 3.42 0.605% * 0.0304% (0.15 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 9 chemical-shift based assignments, quality = 0.648, support = 1.97, residual support = 16.1: QG2 ILE 101 - HN LEU 74 5.24 +/- 1.09 16.994% * 56.4786% (0.98 1.97 28.18) = 44.253% kept QG2 VAL 94 - HN LEU 74 4.27 +/- 2.60 37.638% * 24.6170% (0.41 2.05 4.09) = 42.719% kept QD1 ILE 68 - HN LEU 74 5.73 +/- 2.18 18.662% * 14.3106% (0.28 1.76 15.13) = 12.313% kept HG LEU 67 - HN LEU 74 12.38 +/- 3.36 3.201% * 2.7147% (0.92 0.10 16.29) = 0.401% kept QD1 ILE 19 - HN LEU 74 7.08 +/- 2.04 14.974% * 0.2842% (0.49 0.02 0.99) = 0.196% kept HG12 ILE 19 - HN LEU 74 8.22 +/- 2.62 5.459% * 0.2192% (0.38 0.02 0.99) = 0.055% QG2 ILE 48 - HN LEU 74 12.67 +/- 2.13 0.976% * 0.5390% (0.92 0.02 0.02) = 0.024% HG2 PRO 59 - HN LEU 74 18.47 +/- 4.59 0.901% * 0.5524% (0.95 0.02 0.02) = 0.023% QG2 VAL 40 - HN LEU 74 12.79 +/- 3.29 1.195% * 0.2842% (0.49 0.02 0.02) = 0.016% Reference assignment not found: HG LEU 74 - HN LEU 74 Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: * HN LEU 74 - HN LEU 74 (1.00) kept Peak 35 (0.45, 8.45, 129.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.55, residual support = 104.0: * QD2 LEU 74 - HN LEU 74 3.12 +/- 1.03 65.301% * 98.3881% (1.00 6.59 104.55) = 99.367% kept QG2 ILE 68 - HN LEU 74 6.79 +/- 2.33 26.708% * 1.4998% (1.00 0.10 15.13) = 0.620% kept QD2 LEU 43 - HN LEU 74 9.38 +/- 3.09 7.990% * 0.1120% (0.38 0.02 2.48) = 0.014% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 37 (4.96, 8.45, 129.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (8.90, 8.91, 128.65 ppm): 1 diagonal assignment: * HN GLN 102 - HN GLN 102 (0.92) kept Peak 39 (4.92, 8.91, 128.65 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 4.89, residual support = 30.6: * O HA GLN 102 - HN GLN 102 2.81 +/- 0.13 79.773% * 90.8248% (1.00 10.0 4.90 30.72) = 99.164% kept HA ASN 89 - HN GLN 102 7.10 +/- 1.81 15.495% * 2.8437% (0.15 1.0 4.21 15.69) = 0.603% kept HA HIS+ 98 - HN GLN 102 9.99 +/- 1.38 2.698% * 6.2407% (0.96 1.0 1.42 0.02) = 0.230% kept HA ALA 33 - HN GLN 102 14.09 +/- 3.59 2.034% * 0.0908% (1.00 1.0 0.02 0.02) = 0.003% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 40 (0.70, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 5.53, residual support = 27.7: * QG2 ILE 101 - HN GLN 102 3.69 +/- 0.43 50.431% * 96.2520% (0.94 5.56 27.81) = 99.463% kept QG2 VAL 94 - HN GLN 102 7.25 +/- 1.82 11.665% * 0.9674% (0.48 0.11 0.02) = 0.231% kept QD1 ILE 19 - HN GLN 102 8.93 +/- 2.04 6.650% * 1.3546% (0.56 0.13 0.02) = 0.185% kept HG2 PRO 59 - HN GLN 102 17.98 +/- 4.14 7.434% * 0.3589% (0.98 0.02 0.02) = 0.055% QD1 ILE 68 - HN GLN 102 7.74 +/- 2.32 14.454% * 0.0815% (0.22 0.02 0.02) = 0.024% HG12 ILE 19 - HN GLN 102 9.89 +/- 2.13 3.769% * 0.1641% (0.45 0.02 0.02) = 0.013% QG2 ILE 48 - HN GLN 102 12.16 +/- 2.12 1.791% * 0.3176% (0.86 0.02 0.02) = 0.012% HG LEU 67 - HN GLN 102 13.77 +/- 2.69 1.457% * 0.3533% (0.96 0.02 0.02) = 0.011% QG2 VAL 40 - HN GLN 102 14.31 +/- 3.28 2.349% * 0.1505% (0.41 0.02 0.02) = 0.007% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 41 (1.90, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.917, support = 4.63, residual support = 30.5: * O HB3 GLN 102 - HN GLN 102 3.26 +/- 0.42 61.538% * 93.0155% (0.92 10.0 4.65 30.72) = 99.139% kept HG2 GLU- 18 - HN GLN 102 8.71 +/- 3.36 7.475% * 6.3922% (0.76 1.0 1.66 2.85) = 0.828% kept HB3 MET 118 - HN GLN 102 13.37 +/- 4.73 11.103% * 0.1005% (0.99 1.0 0.02 0.02) = 0.019% HB2 LEU 23 - HN GLN 102 11.13 +/- 3.39 4.575% * 0.0490% (0.48 1.0 0.02 1.44) = 0.004% HB3 ARG+ 84 - HN GLN 102 9.60 +/- 1.87 4.301% * 0.0280% (0.28 1.0 0.02 0.02) = 0.002% HB ILE 29 - HN GLN 102 10.53 +/- 2.26 4.323% * 0.0251% (0.25 1.0 0.02 0.02) = 0.002% HG3 LYS+ 120 - HN GLN 102 15.01 +/- 5.18 3.432% * 0.0311% (0.31 1.0 0.02 0.18) = 0.002% HB3 GLU- 54 - HN GLN 102 18.11 +/- 5.54 0.929% * 0.0953% (0.94 1.0 0.02 0.02) = 0.002% HB3 CYS 123 - HN GLN 102 17.88 +/- 5.20 0.767% * 0.0953% (0.94 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN GLN 102 19.42 +/- 4.85 0.776% * 0.0530% (0.52 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLN 102 20.89 +/- 4.76 0.394% * 0.0770% (0.76 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLN 102 19.54 +/- 2.74 0.388% * 0.0378% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.46, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.986, support = 3.71, residual support = 27.1: * O HA ILE 101 - HN GLN 102 2.41 +/- 0.22 61.208% * 72.3740% (0.99 10.0 3.75 27.81) = 95.969% kept HA ASN 89 - HN GLN 102 7.10 +/- 1.81 7.367% * 10.0180% (0.65 1.0 4.21 15.69) = 1.599% kept HA ILE 100 - HN GLN 102 5.67 +/- 0.84 9.975% * 5.7943% (0.99 1.0 1.61 0.02) = 1.252% kept HA ALA 103 - HN GLN 102 5.46 +/- 0.41 5.747% * 8.2318% (0.89 1.0 2.53 17.31) = 1.025% kept HA VAL 73 - HN GLN 102 8.39 +/- 1.46 1.999% * 3.2722% (0.65 1.0 1.38 0.02) = 0.142% kept HA LYS+ 32 - HN GLN 102 12.98 +/- 3.96 3.987% * 0.0670% (0.92 1.0 0.02 0.02) = 0.006% HA VAL 99 - HN GLN 102 8.00 +/- 1.04 2.388% * 0.0629% (0.86 1.0 0.02 1.43) = 0.003% HA PRO 86 - HN GLN 102 9.32 +/- 1.98 1.531% * 0.0700% (0.96 1.0 0.02 0.02) = 0.002% HA ASN 76 - HN GLN 102 8.84 +/- 2.40 4.139% * 0.0127% (0.17 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HN GLN 102 14.70 +/- 3.73 0.551% * 0.0700% (0.96 1.0 0.02 0.02) = 0.001% HB THR 24 - HN GLN 102 14.25 +/- 4.07 0.537% * 0.0144% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLN 102 12.90 +/- 2.35 0.571% * 0.0127% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 43 (0.53, 8.91, 128.65 ppm): 2 chemical-shift based assignments, quality = 0.803, support = 4.34, residual support = 27.8: HG13 ILE 101 - HN GLN 102 4.64 +/- 0.99 45.641% * 82.1124% (0.96 4.28 27.81) = 79.399% kept * QD1 ILE 101 - HN GLN 102 4.19 +/- 0.49 54.359% * 17.8876% (0.20 4.55 27.81) = 20.601% kept Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.14, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.956, support = 4.48, residual support = 27.6: * HG3 GLN 102 - HN GLN 102 3.83 +/- 0.95 46.992% * 73.4851% (0.99 4.79 30.72) = 88.769% kept HB3 GLU- 75 - HN GLN 102 7.43 +/- 1.90 16.855% * 24.5580% (0.74 2.12 2.95) = 10.640% kept HG2 PRO 104 - HN GLN 102 7.02 +/- 2.10 21.437% * 0.9160% (0.25 0.24 0.02) = 0.505% kept HB2 ASP- 28 - HN GLN 102 9.66 +/- 2.79 6.672% * 0.3036% (0.98 0.02 0.02) = 0.052% HB3 LYS+ 78 - HN GLN 102 12.48 +/- 2.89 2.618% * 0.2587% (0.83 0.02 0.02) = 0.017% HB VAL 47 - HN GLN 102 15.49 +/- 3.39 1.317% * 0.3036% (0.98 0.02 0.02) = 0.010% HA1 GLY 58 - HN GLN 102 16.64 +/- 3.73 1.374% * 0.0729% (0.23 0.02 0.02) = 0.003% HB3 LEU 43 - HN GLN 102 13.17 +/- 2.72 1.882% * 0.0478% (0.15 0.02 0.02) = 0.002% HG3 GLU- 56 - HN GLN 102 18.96 +/- 4.41 0.853% * 0.0543% (0.17 0.02 0.02) = 0.001% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.24, 8.91, 128.65 ppm): 14 chemical-shift based assignments, quality = 0.852, support = 3.24, residual support = 10.9: HA ASN 89 - HN GLN 102 7.10 +/- 1.81 16.806% * 62.1263% (0.91 4.21 15.69) = 63.831% kept HA GLU- 18 - HN GLN 102 7.82 +/- 3.75 18.775% * 23.6646% (0.86 1.70 2.85) = 27.162% kept HA VAL 73 - HN GLN 102 8.39 +/- 1.46 9.232% * 9.7632% (0.44 1.38 0.02) = 5.510% kept HA GLU- 75 - HN GLN 102 7.10 +/- 2.11 20.663% * 2.4189% (0.28 0.54 2.95) = 3.056% kept HA2 GLY 114 - HN GLN 102 10.23 +/- 3.99 11.606% * 0.1950% (0.60 0.02 1.55) = 0.138% kept HA PRO 59 - HN GLN 102 18.01 +/- 4.26 6.802% * 0.2883% (0.89 0.02 0.02) = 0.120% kept HA GLU- 54 - HN GLN 102 18.17 +/- 5.18 2.804% * 0.3041% (0.94 0.02 0.02) = 0.052% HA LYS+ 108 - HN GLN 102 14.67 +/- 1.97 1.879% * 0.2788% (0.86 0.02 0.02) = 0.032% HA SER 49 - HN GLN 102 15.72 +/- 2.51 1.511% * 0.2883% (0.89 0.02 0.02) = 0.027% HA LYS+ 110 - HN GLN 102 13.14 +/- 2.53 2.238% * 0.1565% (0.48 0.02 0.02) = 0.021% HA ALA 42 - HN GLN 102 16.95 +/- 2.58 1.447% * 0.1691% (0.52 0.02 0.02) = 0.015% HB3 SER 49 - HN GLN 102 16.55 +/- 2.99 1.655% * 0.1441% (0.45 0.02 0.02) = 0.015% HA GLU- 56 - HN GLN 102 19.16 +/- 4.26 1.206% * 0.1565% (0.48 0.02 0.02) = 0.012% HA LYS+ 44 - HN GLN 102 13.88 +/- 3.08 3.377% * 0.0463% (0.14 0.02 0.02) = 0.010% Reference assignment not found: HA VAL 65 - HN GLN 102 Distance limit 5.16 A violated in 1 structures by 0.16 A, kept. Peak 49 (8.73, 8.74, 127.82 ppm): 1 diagonal assignment: * HN ILE 101 - HN ILE 101 (0.90) kept Peak 50 (4.46, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 4.53, residual support = 22.0: * O HA ILE 100 - HN ILE 101 2.39 +/- 0.22 51.815% * 44.7309% (1.00 10.0 4.12 12.40) = 62.405% kept O HA ILE 101 - HN ILE 101 2.87 +/- 0.07 30.430% * 44.6316% (1.00 10.0 5.29 38.80) = 36.568% kept HA VAL 99 - HN ILE 101 5.35 +/- 0.73 6.547% * 2.9019% (0.80 1.0 1.62 4.86) = 0.512% kept HA ASN 89 - HN ILE 101 9.17 +/- 2.01 2.825% * 3.8900% (0.65 1.0 2.66 3.15) = 0.296% kept HA VAL 73 - HN ILE 101 8.25 +/- 1.79 2.177% * 3.6515% (0.64 1.0 2.55 2.96) = 0.214% kept HA ALA 103 - HN ILE 101 7.92 +/- 1.13 1.663% * 0.0423% (0.94 1.0 0.02 1.39) = 0.002% HA PRO 86 - HN ILE 101 11.37 +/- 2.42 0.978% * 0.0443% (0.99 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN ILE 101 12.64 +/- 2.95 0.778% * 0.0432% (0.96 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN ILE 101 8.89 +/- 1.76 1.718% * 0.0100% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 101 14.52 +/- 3.22 0.410% * 0.0413% (0.92 1.0 0.02 0.02) = 0.000% HB THR 24 - HN ILE 101 14.35 +/- 3.08 0.385% * 0.0069% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 101 15.33 +/- 2.71 0.275% * 0.0061% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.06, 8.74, 127.82 ppm): 13 chemical-shift based assignments, quality = 0.836, support = 3.3, residual support = 13.1: * HB3 GLU- 75 - HN ILE 101 5.91 +/- 1.61 29.886% * 96.9150% (0.84 3.32 13.23) = 99.259% kept HB3 LYS+ 120 - HN ILE 101 15.68 +/- 5.47 11.139% * 0.4216% (0.61 0.02 0.02) = 0.161% kept HB2 GLU- 45 - HN ILE 101 14.97 +/- 4.65 8.973% * 0.5047% (0.73 0.02 0.02) = 0.155% kept HG3 ARG+ 53 - HN ILE 101 18.35 +/- 4.91 6.808% * 0.6416% (0.92 0.02 0.02) = 0.150% kept HG3 PRO 86 - HN ILE 101 10.61 +/- 3.22 11.505% * 0.3116% (0.45 0.02 0.02) = 0.123% kept HB VAL 62 - HN ILE 101 17.33 +/- 4.27 2.958% * 0.3116% (0.45 0.02 0.02) = 0.032% HB2 LEU 43 - HN ILE 101 10.92 +/- 2.62 7.786% * 0.1072% (0.15 0.02 0.02) = 0.029% HB3 LYS+ 110 - HN ILE 101 14.97 +/- 3.80 3.742% * 0.1733% (0.25 0.02 0.02) = 0.022% HD3 LYS+ 110 - HN ILE 101 16.37 +/- 3.70 3.173% * 0.1733% (0.25 0.02 0.02) = 0.019% HB VAL 125 - HN ILE 101 21.59 +/- 6.78 5.273% * 0.0941% (0.14 0.02 0.02) = 0.017% HA1 GLY 58 - HN ILE 101 16.37 +/- 3.96 4.015% * 0.1012% (0.15 0.02 0.02) = 0.014% HB2 LYS+ 110 - HN ILE 101 15.74 +/- 3.52 2.873% * 0.1375% (0.20 0.02 0.02) = 0.014% HB3 GLU- 107 - HN ILE 101 15.80 +/- 2.21 1.869% * 0.1072% (0.15 0.02 0.02) = 0.007% Distance limit 4.57 A violated in 4 structures by 0.82 A, kept. Peak 52 (0.85, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.942, support = 4.35, residual support = 35.4: O HB ILE 101 - HN ILE 101 3.47 +/- 0.44 32.593% * 79.5456% (1.00 10.0 4.38 38.80) = 83.907% kept * QG2 ILE 100 - HN ILE 101 3.71 +/- 0.48 27.692% * 11.6691% (0.76 1.0 3.84 12.40) = 10.458% kept HG LEU 74 - HN ILE 101 4.61 +/- 1.23 20.526% * 8.4461% (0.43 1.0 4.92 28.18) = 5.611% kept QD1 LEU 90 - HN ILE 101 11.13 +/- 2.19 3.547% * 0.0637% (0.80 1.0 0.02 0.02) = 0.007% HG2 LYS+ 117 - HN ILE 101 14.09 +/- 3.95 2.635% * 0.0690% (0.87 1.0 0.02 0.02) = 0.006% HG3 LYS+ 117 - HN ILE 101 14.33 +/- 3.77 1.399% * 0.0768% (0.96 1.0 0.02 0.02) = 0.003% QD1 ILE 29 - HN ILE 101 9.15 +/- 1.43 2.207% * 0.0327% (0.41 1.0 0.02 0.02) = 0.002% QG2 VAL 122 - HN ILE 101 14.06 +/- 5.07 2.007% * 0.0357% (0.45 1.0 0.02 0.02) = 0.002% QG2 VAL 125 - HN ILE 101 18.22 +/- 5.71 2.719% * 0.0157% (0.20 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HN ILE 101 12.99 +/- 2.98 1.933% * 0.0177% (0.22 1.0 0.02 0.02) = 0.001% HG2 LYS+ 113 - HN ILE 101 13.29 +/- 4.07 1.665% * 0.0139% (0.17 1.0 0.02 0.02) = 0.001% QG2 VAL 47 - HN ILE 101 12.42 +/- 2.48 1.076% * 0.0139% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.61, 8.74, 127.82 ppm): 10 chemical-shift based assignments, quality = 0.646, support = 5.2, residual support = 29.4: * HG12 ILE 101 - HN ILE 101 3.34 +/- 0.70 49.650% * 54.8594% (0.65 5.63 38.80) = 64.437% kept HB ILE 100 - HN ILE 101 4.02 +/- 0.83 34.610% * 43.3343% (0.65 4.44 12.40) = 35.481% kept HB3 LEU 17 - HN ILE 101 10.36 +/- 3.07 3.009% * 0.2615% (0.87 0.02 0.02) = 0.019% HB2 LEU 67 - HN ILE 101 12.00 +/- 3.97 3.307% * 0.1950% (0.65 0.02 0.02) = 0.015% HG3 LYS+ 78 - HN ILE 101 12.83 +/- 2.61 1.625% * 0.2783% (0.92 0.02 0.02) = 0.011% HG2 LYS+ 110 - HN ILE 101 15.32 +/- 3.69 1.396% * 0.2955% (0.98 0.02 0.02) = 0.010% HG LEU 23 - HN ILE 101 10.78 +/- 2.25 2.354% * 0.1707% (0.57 0.02 0.02) = 0.010% HG3 LYS+ 110 - HN ILE 101 15.39 +/- 3.78 1.129% * 0.2910% (0.96 0.02 0.02) = 0.008% HD3 LYS+ 32 - HN ILE 101 14.42 +/- 2.35 1.138% * 0.2304% (0.76 0.02 0.02) = 0.006% HB3 LYS+ 32 - HN ILE 101 13.66 +/- 2.69 1.784% * 0.0838% (0.28 0.02 0.02) = 0.004% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 54 (1.26, 8.74, 127.82 ppm): 3 chemical-shift based assignments, quality = 0.754, support = 4.6, residual support = 28.2: HG LEU 74 - HN ILE 101 4.61 +/- 1.23 41.885% * 90.5414% (0.83 4.92 28.18) = 88.594% kept HB3 LEU 74 - HN ILE 101 4.20 +/- 1.52 53.271% * 9.1355% (0.20 2.07 28.18) = 11.369% kept HG2 LYS+ 32 - HN ILE 101 13.25 +/- 2.65 4.845% * 0.3232% (0.73 0.02 0.02) = 0.037% Distance limit 5.04 A violated in 1 structures by 0.08 A, kept. Peak 55 (0.71, 8.74, 127.82 ppm): 11 chemical-shift based assignments, quality = 0.889, support = 5.93, residual support = 37.8: * QG2 ILE 101 - HN ILE 101 3.22 +/- 0.52 39.460% * 86.2963% (0.94 6.05 38.80) = 92.705% kept HG LEU 74 - HN ILE 101 4.61 +/- 1.23 22.604% * 10.8409% (0.15 4.92 28.18) = 6.671% kept QD1 ILE 68 - HN ILE 101 6.78 +/- 2.24 11.898% * 1.6777% (0.57 0.20 0.02) = 0.543% kept HG2 PRO 59 - HN ILE 101 17.42 +/- 4.62 3.666% * 0.2073% (0.69 0.02 0.02) = 0.021% QG2 ILE 48 - HN ILE 101 11.30 +/- 2.49 1.621% * 0.2991% (0.99 0.02 0.02) = 0.013% QG2 VAL 40 - HN ILE 101 13.28 +/- 3.48 1.645% * 0.2416% (0.80 0.02 0.02) = 0.011% QG2 VAL 94 - HN ILE 101 7.46 +/- 1.86 6.884% * 0.0528% (0.17 0.02 0.02) = 0.010% HG3 LYS+ 66 - HN ILE 101 13.46 +/- 5.23 4.069% * 0.0752% (0.25 0.02 0.02) = 0.008% HG LEU 67 - HN ILE 101 12.59 +/- 3.78 1.347% * 0.1952% (0.65 0.02 0.02) = 0.007% QD1 ILE 19 - HN ILE 101 8.46 +/- 1.73 3.498% * 0.0672% (0.22 0.02 0.02) = 0.006% HG12 ILE 19 - HN ILE 101 9.37 +/- 2.15 3.309% * 0.0466% (0.15 0.02 0.02) = 0.004% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 56 (0.54, 8.74, 127.82 ppm): 2 chemical-shift based assignments, quality = 0.682, support = 5.84, residual support = 38.8: * QD1 ILE 101 - HN ILE 101 1.87 +/- 0.48 72.329% * 33.9613% (0.49 5.84 38.80) = 57.342% kept HG13 ILE 101 - HN ILE 101 3.21 +/- 0.65 27.671% * 66.0387% (0.94 5.84 38.80) = 42.658% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 57 (4.47, 8.36, 127.86 ppm): 12 chemical-shift based assignments, quality = 0.813, support = 2.49, residual support = 14.3: * O HA ALA 103 - HN ALA 103 2.63 +/- 0.24 51.244% * 75.6847% (0.84 10.0 2.24 11.15) = 90.482% kept HA ASN 89 - HN ALA 103 4.64 +/- 1.83 28.025% * 12.7004% (0.54 1.0 5.19 50.84) = 8.304% kept HA ILE 101 - HN ALA 103 5.96 +/- 0.51 4.844% * 9.8388% (0.77 1.0 2.82 1.39) = 1.112% kept HA VAL 73 - HN ALA 103 8.43 +/- 1.61 2.559% * 1.3942% (0.51 1.0 0.60 0.02) = 0.083% HA LYS+ 32 - HN ALA 103 12.80 +/- 3.68 3.448% * 0.0755% (0.84 1.0 0.02 0.02) = 0.006% HA PRO 86 - HN ALA 103 8.34 +/- 1.75 2.902% * 0.0742% (0.82 1.0 0.02 0.02) = 0.005% HA ILE 100 - HN ALA 103 8.30 +/- 0.77 2.004% * 0.0716% (0.79 1.0 0.02 0.02) = 0.003% HA GLU- 50 - HN ALA 103 14.55 +/- 4.72 1.363% * 0.0578% (0.64 1.0 0.02 0.02) = 0.002% HA VAL 99 - HN ALA 103 10.68 +/- 1.24 0.914% * 0.0459% (0.51 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN ALA 103 10.71 +/- 2.03 1.154% * 0.0284% (0.31 1.0 0.02 0.02) = 0.001% HA CYS 123 - HN ALA 103 15.82 +/- 4.84 0.698% * 0.0169% (0.19 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ALA 103 13.01 +/- 2.58 0.845% * 0.0117% (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 58 (1.29, 8.36, 127.86 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 3.01, residual support = 11.0: * O QB ALA 103 - HN ALA 103 2.69 +/- 0.39 72.756% * 93.5050% (0.31 10.0 3.04 11.15) = 98.886% kept HG LEU 74 - HN ALA 103 6.65 +/- 2.03 12.879% * 5.7385% (0.61 1.0 0.63 0.02) = 1.074% kept HB3 LEU 74 - HN ALA 103 6.89 +/- 2.08 9.135% * 0.2081% (0.70 1.0 0.02 0.02) = 0.028% QG2 THR 46 - HN ALA 103 13.23 +/- 3.28 2.253% * 0.2300% (0.77 1.0 0.02 0.02) = 0.008% HB2 LYS+ 55 - HN ALA 103 17.45 +/- 4.95 0.712% * 0.2491% (0.84 1.0 0.02 0.02) = 0.003% HG2 LYS+ 32 - HN ALA 103 13.30 +/- 3.36 2.264% * 0.0693% (0.23 1.0 0.02 0.02) = 0.002% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.89, 8.36, 127.86 ppm): 8 chemical-shift based assignments, quality = 0.482, support = 3.64, residual support = 13.9: * HB3 GLN 102 - HN ALA 103 3.42 +/- 0.85 54.284% * 58.3696% (0.38 4.36 17.31) = 76.321% kept HG2 GLU- 18 - HN ALA 103 7.65 +/- 3.72 24.770% * 39.3346% (0.83 1.33 2.98) = 23.468% kept HB3 MET 118 - HN ALA 103 12.85 +/- 3.99 8.901% * 0.3863% (0.54 0.02 0.17) = 0.083% HB3 ARG+ 84 - HN ALA 103 9.38 +/- 2.68 6.591% * 0.4564% (0.64 0.02 0.02) = 0.072% HG3 LYS+ 120 - HN ALA 103 14.14 +/- 4.55 2.960% * 0.4782% (0.67 0.02 0.02) = 0.034% HB3 CYS 123 - HN ALA 103 16.88 +/- 4.68 1.033% * 0.5180% (0.73 0.02 0.02) = 0.013% HB3 GLU- 54 - HN ALA 103 17.76 +/- 6.14 0.833% * 0.2907% (0.41 0.02 0.02) = 0.006% HD3 LYS+ 63 - HN ALA 103 21.17 +/- 4.50 0.627% * 0.1660% (0.23 0.02 0.02) = 0.003% Distance limit 4.55 A violated in 0 structures by 0.01 A, kept. Peak 60 (8.35, 8.36, 127.86 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.38) kept Peak 61 (4.76, 8.36, 127.86 ppm): 6 chemical-shift based assignments, quality = 0.279, support = 4.25, residual support = 39.6: * HA ASN 89 - HN ALA 103 4.64 +/- 1.83 44.130% * 52.7721% (0.23 5.19 50.84) = 77.852% kept HA ASP- 115 - HN ALA 103 10.62 +/- 3.19 12.500% * 29.2734% (0.54 1.22 0.18) = 12.232% kept HA PRO 116 - HN ALA 103 9.98 +/- 3.24 16.193% * 10.4649% (0.41 0.58 0.19) = 5.665% kept HA LYS+ 113 - HN ALA 103 8.98 +/- 3.43 19.151% * 6.4169% (0.23 0.62 0.02) = 4.108% kept HA MET 118 - HN ALA 103 12.33 +/- 3.28 4.583% * 0.5078% (0.58 0.02 0.17) = 0.078% HA VAL 40 - HN ALA 103 15.79 +/- 3.00 3.442% * 0.5649% (0.64 0.02 0.02) = 0.065% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 62 (2.14, 8.36, 127.86 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 3.49, residual support = 16.6: * HG3 GLN 102 - HN ALA 103 4.13 +/- 1.03 43.592% * 81.1623% (0.83 3.70 17.31) = 91.790% kept HG2 PRO 104 - HN ALA 103 5.44 +/- 1.29 29.818% * 9.5087% (0.31 1.15 9.31) = 7.356% kept HB3 GLU- 75 - HN ALA 103 9.48 +/- 1.93 4.729% * 3.0228% (0.59 0.19 0.02) = 0.371% kept HA1 GLY 58 - HN ALA 103 16.33 +/- 5.18 2.111% * 5.0945% (0.20 0.96 1.61) = 0.279% kept HB2 ASP- 28 - HN ALA 103 10.70 +/- 3.63 17.355% * 0.3967% (0.75 0.02 0.02) = 0.179% kept HB3 LYS+ 78 - HN ALA 103 14.21 +/- 2.57 1.321% * 0.4184% (0.79 0.02 0.02) = 0.014% HB VAL 47 - HN ALA 103 15.74 +/- 3.36 1.072% * 0.3967% (0.75 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 63 (8.90, 8.36, 127.86 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 4.84, residual support = 17.3: * HN GLN 102 - HN ALA 103 4.21 +/- 0.41 98.276% * 99.8565% (0.82 4.84 17.31) = 99.997% kept HN ASP- 36 - HN ALA 103 18.68 +/- 3.14 1.724% * 0.1435% (0.29 0.02 0.02) = 0.003% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 64 (0.20, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (3.53, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (8.95, 8.96, 127.54 ppm): 1 diagonal assignment: * HN MET 97 - HN MET 97 (0.76) kept Peak 67 (4.84, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 1.87, residual support = 4.4: O HA MET 97 - HN MET 97 2.85 +/- 0.07 84.348% * 97.4565% (0.49 10.0 1.87 4.41) = 99.635% kept HA THR 95 - HN MET 97 5.66 +/- 0.59 12.161% * 2.4622% (0.25 1.0 0.92 1.06) = 0.363% kept HA GLU- 107 - HN MET 97 18.06 +/- 4.37 1.979% * 0.0375% (0.18 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN MET 97 11.93 +/- 1.88 1.512% * 0.0438% (0.20 1.0 0.02 0.02) = 0.001% Reference assignment not found: HA THR 96 - HN MET 97 Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.66, 8.96, 127.54 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 2.55, residual support = 4.41: * O HB3 MET 97 - HN MET 97 3.10 +/- 0.44 66.567% * 99.6553% (0.92 10.0 2.56 4.41) = 99.960% kept HG3 ARG+ 84 - HN MET 97 15.00 +/- 3.65 11.112% * 0.1080% (1.00 1.0 0.02 0.02) = 0.018% HB3 MET 126 - HN MET 97 23.75 +/-10.28 15.061% * 0.0784% (0.73 1.0 0.02 0.02) = 0.018% HB3 ARG+ 22 - HN MET 97 13.22 +/- 2.67 1.479% * 0.0936% (0.87 1.0 0.02 0.02) = 0.002% HB VAL 99 - HN MET 97 8.23 +/- 1.31 4.427% * 0.0240% (0.22 1.0 0.02 0.55) = 0.002% HG LEU 23 - HN MET 97 15.29 +/- 2.69 0.883% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN MET 97 20.32 +/- 3.90 0.471% * 0.0240% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.69, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.977, support = 3.27, residual support = 8.99: QD1 ILE 19 - HN MET 97 6.12 +/- 3.12 28.112% * 42.3436% (1.00 3.68 10.61) = 53.706% kept HG12 ILE 19 - HN MET 97 7.67 +/- 3.68 15.603% * 42.3202% (0.97 3.80 10.61) = 29.792% kept QG2 VAL 94 - HN MET 97 4.97 +/- 1.11 29.947% * 11.1665% (0.98 0.99 0.87) = 15.087% kept QG2 ILE 101 - HN MET 97 8.61 +/- 1.61 7.875% * 3.6335% (0.41 0.77 0.02) = 1.291% kept HG LEU 67 - HN MET 97 11.86 +/- 3.60 10.931% * 0.1762% (0.76 0.02 0.02) = 0.087% QG1 VAL 62 - HN MET 97 15.24 +/- 4.46 3.505% * 0.1213% (0.53 0.02 0.02) = 0.019% QG2 ILE 48 - HN MET 97 12.29 +/- 2.23 3.001% * 0.0712% (0.31 0.02 0.02) = 0.010% HG2 PRO 59 - HN MET 97 18.67 +/- 4.39 1.027% * 0.1674% (0.73 0.02 0.02) = 0.008% Distance limit 4.52 A violated in 1 structures by 0.17 A, kept. Peak 70 (4.69, 8.96, 127.54 ppm): 7 chemical-shift based assignments, quality = 0.618, support = 0.02, residual support = 0.02: HA TYR 83 - HN MET 97 14.44 +/- 3.99 15.136% * 19.0247% (0.69 0.02 0.02) = 25.857% kept HA THR 61 - HN MET 97 16.92 +/- 3.17 8.705% * 27.6346% (1.00 0.02 0.02) = 21.601% kept HA ASN 89 - HN MET 97 11.93 +/- 1.88 17.779% * 9.9691% (0.36 0.02 0.02) = 15.915% kept HA ASN 119 - HN MET 97 19.95 +/- 5.09 4.960% * 27.4510% (0.99 0.02 0.02) = 12.225% kept HA2 GLY 30 - HN MET 97 10.46 +/- 3.69 27.237% * 4.2734% (0.15 0.02 0.02) = 10.452% kept HA ASP- 36 - HN MET 97 14.51 +/- 4.29 17.296% * 6.1661% (0.22 0.02 0.02) = 9.576% kept HA LYS+ 120 - HN MET 97 20.33 +/- 6.08 8.886% * 5.4810% (0.20 0.02 0.02) = 4.373% kept Distance limit 5.40 A violated in 16 structures by 2.60 A, eliminated. Peak unassigned. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.418, support = 1.63, residual support = 7.86: HA HIS+ 98 - HN MET 97 5.01 +/- 0.48 59.359% * 64.8370% (0.45 1.71 9.84) = 78.441% kept HA ALA 33 - HN MET 97 9.99 +/- 4.34 30.380% * 34.6414% (0.31 1.33 0.66) = 21.450% kept HA GLN 102 - HN MET 97 11.34 +/- 2.51 10.261% * 0.5216% (0.31 0.02 0.02) = 0.109% kept Reference assignment not found: HA MET 97 - HN MET 97 Distance limit 4.56 A violated in 0 structures by 0.28 A, kept. Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.199: * HA PHE 21 - HN MET 97 10.85 +/- 3.02 100.000% *100.0000% (0.98 0.02 0.20) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 5.35 A, eliminated. Peak unassigned. Peak 73 (8.58, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.449, support = 3.0, residual support = 6.0: * T HN LYS+ 20 - HN MET 97 7.96 +/- 3.32 37.276% * 99.3436% (0.45 10.00 3.01 6.02) = 99.630% kept HN VAL 73 - HN MET 97 8.41 +/- 2.53 33.747% * 0.2196% (0.99 1.00 0.02 0.75) = 0.199% kept HN VAL 80 - HN MET 97 15.84 +/- 3.96 14.891% * 0.2196% (0.99 1.00 0.02 0.02) = 0.088% HN THR 39 - HN MET 97 13.42 +/- 4.12 14.085% * 0.2172% (0.98 1.00 0.02 0.02) = 0.082% Distance limit 5.29 A violated in 8 structures by 1.41 A, kept. Peak 74 (8.32, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.85, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (4.13, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (1.81, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (7.99, 8.01, 126.97 ppm): 1 diagonal assignment: HN MET 126 - HN MET 126 (0.81) kept Peak 79 (4.19, 8.01, 126.97 ppm): 7 chemical-shift based assignments, quality = 0.969, support = 1.0, residual support = 3.31: O HA MET 126 - HN MET 126 2.69 +/- 0.26 91.864% * 99.3310% (0.97 10.0 1.00 3.31) = 99.990% kept HA ASP- 82 - HN MET 126 20.94 +/- 9.72 5.012% * 0.1285% (0.63 1.0 0.02 0.02) = 0.007% HA ASN 89 - HN MET 126 20.37 +/- 5.58 0.607% * 0.1900% (0.93 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN MET 126 22.12 +/- 7.47 1.740% * 0.0400% (0.19 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN MET 126 23.28 +/- 7.27 0.406% * 0.0746% (0.36 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN MET 126 30.08 +/- 6.80 0.123% * 0.1782% (0.87 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN MET 126 25.80 +/- 7.20 0.248% * 0.0577% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 80 (1.61, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (8.34, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.85, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (4.66, 8.88, 126.48 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 3.32, residual support = 15.6: * O HA ASP- 36 - HN ASP- 36 2.43 +/- 0.27 97.987% * 99.6659% (1.00 10.0 3.32 15.64) = 99.999% kept HA LYS+ 20 - HN ASP- 36 15.61 +/- 1.88 0.472% * 0.0798% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASP- 36 24.30 +/- 7.59 0.274% * 0.0994% (1.00 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 36 17.57 +/- 4.06 0.628% * 0.0390% (0.39 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN ASP- 36 21.81 +/- 3.00 0.218% * 0.0685% (0.69 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN ASP- 36 24.49 +/- 6.24 0.228% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% HA THR 61 - HN ASP- 36 21.21 +/- 2.36 0.193% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 84 (2.64, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 3.08, residual support = 15.6: * O HB3 ASP- 36 - HN ASP- 36 3.57 +/- 0.36 95.945% * 97.9903% (0.14 10.0 3.08 15.64) = 99.984% kept HA1 GLY 58 - HN ASP- 36 22.37 +/- 3.54 0.825% * 0.7240% (1.00 1.0 0.02 0.02) = 0.006% HE2 LYS+ 20 - HN ASP- 36 16.22 +/- 2.87 1.610% * 0.2235% (0.31 1.0 0.02 0.02) = 0.004% HB3 ASP- 82 - HN ASP- 36 23.11 +/- 3.92 0.469% * 0.7176% (0.99 1.0 0.02 0.02) = 0.004% HE2 LYS+ 120 - HN ASP- 36 26.04 +/- 8.86 0.874% * 0.1433% (0.20 1.0 0.02 0.02) = 0.001% HB2 ASP- 25 - HN ASP- 36 26.59 +/- 2.16 0.276% * 0.2013% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 85 (8.87, 8.88, 126.48 ppm): 1 diagonal assignment: * HN ASP- 36 - HN ASP- 36 (0.87) kept Peak 86 (2.52, 8.88, 126.48 ppm): 5 chemical-shift based assignments, quality = 0.933, support = 3.08, residual support = 15.6: * O HB2 ASP- 36 - HN ASP- 36 2.88 +/- 0.60 63.063% * 87.2101% (1.00 10.0 3.08 15.64) = 92.309% kept O HB3 ASP- 36 - HN ASP- 36 3.57 +/- 0.36 36.253% * 12.6378% (0.14 10.0 3.08 15.64) = 7.690% kept HA1 GLY 58 - HN ASP- 36 22.37 +/- 3.54 0.310% * 0.0804% (0.92 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ASP- 36 23.81 +/- 4.49 0.188% * 0.0599% (0.69 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ASP- 36 25.22 +/- 5.62 0.186% * 0.0118% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 87 (4.28, 8.88, 126.48 ppm): 14 chemical-shift based assignments, quality = 0.794, support = 0.02, residual support = 0.02: HA VAL 73 - HN ASP- 36 14.84 +/- 3.20 14.455% * 6.8115% (0.68 0.02 0.02) = 13.525% kept HA ALA 91 - HN ASP- 36 17.67 +/- 4.63 10.269% * 9.4538% (0.94 0.02 0.02) = 13.336% kept HA ASN 89 - HN ASP- 36 17.57 +/- 4.06 9.013% * 8.7893% (0.88 0.02 0.02) = 10.882% kept HA LEU 90 - HN ASP- 36 17.57 +/- 4.52 10.205% * 7.6376% (0.76 0.02 0.02) = 10.706% kept HA VAL 65 - HN ASP- 36 20.23 +/- 3.27 8.373% * 8.6689% (0.87 0.02 0.02) = 9.970% kept HA GLU- 75 - HN ASP- 36 18.25 +/- 4.15 10.288% * 5.2580% (0.53 0.02 0.02) = 7.431% kept HD3 PRO 59 - HN ASP- 36 22.61 +/- 4.04 5.484% * 9.2255% (0.92 0.02 0.02) = 6.949% kept HA THR 106 - HN ASP- 36 21.63 +/- 5.28 5.172% * 8.9628% (0.90 0.02 0.02) = 6.368% kept HA SER 85 - HN ASP- 36 20.67 +/- 3.46 4.473% * 9.2255% (0.92 0.02 0.02) = 5.668% kept HA PRO 52 - HN ASP- 36 23.83 +/- 4.03 4.070% * 9.2255% (0.92 0.02 0.02) = 5.158% kept HA ARG+ 84 - HN ASP- 36 21.83 +/- 3.60 3.744% * 8.3476% (0.83 0.02 0.02) = 4.293% kept HA PRO 104 - HN ASP- 36 18.21 +/- 3.91 8.161% * 3.0846% (0.31 0.02 0.02) = 3.458% kept HA GLU- 56 - HN ASP- 36 25.53 +/- 4.17 2.828% * 3.0846% (0.31 0.02 0.02) = 1.198% kept HA2 GLY 114 - HN ASP- 36 23.14 +/- 3.96 3.465% * 2.2250% (0.22 0.02 0.02) = 1.059% kept Distance limit 4.92 A violated in 20 structures by 5.73 A, eliminated. Peak unassigned. Peak 88 (7.76, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 4.74, residual support = 21.0: * T HN ALA 37 - HN ASP- 36 2.94 +/- 0.78 96.995% * 99.7811% (1.00 10.00 4.74 20.97) = 99.998% kept HN SER 124 - HN ASP- 36 25.30 +/- 8.37 0.704% * 0.1000% (1.00 1.00 0.02 0.02) = 0.001% HN VAL 125 - HN ASP- 36 27.92 +/- 8.41 0.516% * 0.0991% (0.99 1.00 0.02 0.02) = 0.001% HN ALA 42 - HN ASP- 36 12.10 +/- 1.74 1.785% * 0.0198% (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 89 (1.92, 8.88, 126.48 ppm): 14 chemical-shift based assignments, quality = 0.999, support = 2.59, residual support = 3.55: * O HB3 PRO 35 - HN ASP- 36 3.54 +/- 0.46 89.414% * 99.2118% (1.00 10.0 2.59 3.55) = 99.994% kept HB2 GLU- 75 - HN ASP- 36 17.89 +/- 4.38 2.029% * 0.0445% (0.45 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN ASP- 36 17.85 +/- 2.03 0.939% * 0.0957% (0.96 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN ASP- 36 22.28 +/- 5.36 0.753% * 0.0758% (0.76 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN ASP- 36 14.33 +/- 2.12 2.050% * 0.0247% (0.25 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN ASP- 36 24.38 +/- 5.36 0.736% * 0.0681% (0.69 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN ASP- 36 19.75 +/- 2.95 0.744% * 0.0602% (0.61 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN ASP- 36 24.30 +/- 6.55 0.962% * 0.0408% (0.41 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN ASP- 36 23.25 +/- 2.31 0.388% * 0.0972% (0.98 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASP- 36 25.52 +/- 4.32 0.336% * 0.0957% (0.96 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASP- 36 26.38 +/- 3.03 0.291% * 0.0794% (0.80 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASP- 36 25.92 +/- 4.18 0.296% * 0.0562% (0.57 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASP- 36 26.01 +/- 9.03 0.654% * 0.0221% (0.22 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ASP- 36 24.14 +/- 3.90 0.408% * 0.0276% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 90 (2.10, 8.88, 126.48 ppm): 11 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 0.02: HB3 LEU 43 - HN ASP- 36 12.20 +/- 2.16 20.025% * 13.0500% (0.94 0.02 0.02) = 25.931% kept HB3 GLU- 75 - HN ASP- 36 17.48 +/- 3.86 12.338% * 13.5884% (0.98 0.02 0.02) = 16.635% kept HB VAL 87 - HN ASP- 36 21.06 +/- 6.84 12.431% * 12.3722% (0.90 0.02 0.02) = 15.261% kept HB2 LEU 43 - HN ASP- 36 12.51 +/- 1.96 18.056% * 8.3674% (0.61 0.02 0.02) = 14.992% kept HB VAL 65 - HN ASP- 36 20.34 +/- 3.59 8.142% * 12.7348% (0.92 0.02 0.02) = 10.288% kept HB VAL 125 - HN ASP- 36 29.28 +/- 9.10 6.600% * 8.9244% (0.65 0.02 0.02) = 5.844% kept HG3 GLU- 56 - HN ASP- 36 25.03 +/- 3.65 2.814% * 12.7348% (0.92 0.02 0.02) = 3.556% kept HB2 LYS+ 110 - HN ASP- 36 25.80 +/- 4.92 3.326% * 7.2581% (0.53 0.02 0.02) = 2.396% kept HD3 LYS+ 110 - HN ASP- 36 26.38 +/- 5.70 3.313% * 6.1849% (0.45 0.02 0.02) = 2.033% kept HA1 GLY 58 - HN ASP- 36 22.37 +/- 3.54 6.236% * 2.6565% (0.19 0.02 0.02) = 1.644% kept HB3 LYS+ 120 - HN ASP- 36 24.58 +/- 8.50 6.718% * 2.1286% (0.15 0.02 0.02) = 1.419% kept Distance limit 5.50 A violated in 19 structures by 4.18 A, eliminated. Peak unassigned. Peak 91 (4.26, 8.78, 126.61 ppm): 15 chemical-shift based assignments, quality = 0.652, support = 4.3, residual support = 6.25: HA VAL 73 - HN THR 95 5.63 +/- 3.04 30.359% * 48.2410% (0.58 5.19 8.27) = 72.799% kept HA ASN 89 - HN THR 95 9.12 +/- 2.07 12.272% * 33.9583% (0.89 2.39 1.11) = 20.715% kept HA SER 85 - HN THR 95 11.85 +/- 3.41 8.974% * 5.3863% (0.80 0.42 0.02) = 2.403% kept HA ALA 91 - HN THR 95 9.42 +/- 1.08 7.170% * 5.0115% (0.76 0.41 0.02) = 1.786% kept HA LEU 90 - HN THR 95 9.71 +/- 2.33 10.793% * 2.3351% (0.20 0.74 0.02) = 1.253% kept HA GLU- 75 - HN THR 95 9.80 +/- 3.08 5.492% * 3.0390% (0.99 0.19 0.02) = 0.830% kept HA LYS+ 108 - HN THR 95 16.81 +/- 5.24 7.374% * 0.1672% (0.52 0.02 0.02) = 0.061% HA THR 106 - HN THR 95 12.82 +/- 3.14 8.330% * 0.0981% (0.31 0.02 0.02) = 0.041% HA ARG+ 84 - HN THR 95 13.04 +/- 2.96 1.844% * 0.2850% (0.89 0.02 0.02) = 0.026% HA2 GLY 114 - HN THR 95 16.55 +/- 4.04 1.972% * 0.2544% (0.80 0.02 0.02) = 0.025% HA VAL 65 - HN THR 95 17.11 +/- 3.01 1.435% * 0.2756% (0.86 0.02 0.02) = 0.020% HD3 PRO 59 - HN THR 95 19.46 +/- 4.30 1.306% * 0.2544% (0.80 0.02 0.02) = 0.017% HA PRO 59 - HN THR 95 19.81 +/- 4.86 1.814% * 0.1547% (0.48 0.02 0.02) = 0.014% HA GLU- 56 - HN THR 95 22.60 +/- 4.29 0.444% * 0.2850% (0.89 0.02 0.02) = 0.006% HA PRO 52 - HN THR 95 22.16 +/- 3.95 0.422% * 0.2544% (0.80 0.02 0.02) = 0.005% Reference assignment not found: HA VAL 94 - HN THR 95 Distance limit 3.79 A violated in 7 structures by 0.88 A, kept. Peak 92 (8.77, 8.78, 126.61 ppm): 1 diagonal assignment: * HN THR 95 - HN THR 95 (0.86) kept Peak 93 (3.99, 8.78, 126.61 ppm): 7 chemical-shift based assignments, quality = 0.995, support = 3.03, residual support = 16.7: * O HB THR 95 - HN THR 95 2.65 +/- 0.35 80.696% * 89.1417% (1.00 10.0 3.03 16.83) = 99.359% kept HA ASN 89 - HN THR 95 9.12 +/- 2.07 4.344% * 10.5074% (0.98 1.0 2.39 1.11) = 0.630% kept HB3 SER 77 - HN THR 95 12.58 +/- 3.70 3.099% * 0.0881% (0.98 1.0 0.02 0.02) = 0.004% HA1 GLY 92 - HN THR 95 8.66 +/- 0.61 2.743% * 0.0891% (1.00 1.0 0.02 0.02) = 0.003% HA ALA 93 - HN THR 95 6.12 +/- 0.37 7.822% * 0.0198% (0.22 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN THR 95 14.79 +/- 2.72 0.673% * 0.0891% (0.99 1.0 0.02 0.02) = 0.001% HB THR 39 - HN THR 95 15.66 +/- 3.17 0.623% * 0.0647% (0.72 1.0 0.02 0.02) = 0.001% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.67, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 3.89, residual support = 11.5: * QG2 VAL 94 - HN THR 95 2.56 +/- 0.56 77.781% * 57.3129% (0.41 4.12 12.55) = 90.745% kept QD1 ILE 19 - HN THR 95 6.97 +/- 2.70 11.537% * 20.6977% (0.34 1.79 0.97) = 4.861% kept HG12 ILE 19 - HN THR 95 8.42 +/- 3.69 10.086% * 21.3643% (0.45 1.41 0.97) = 4.386% kept QG1 VAL 62 - HN THR 95 16.87 +/- 3.54 0.596% * 0.6251% (0.92 0.02 0.02) = 0.008% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.07, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 3.44, residual support = 13.1: * QG2 THR 95 - HN THR 95 3.61 +/- 0.32 75.688% * 48.1240% (0.60 3.72 16.83) = 76.834% kept HG LEU 74 - HN THR 95 7.89 +/- 2.56 21.192% * 51.8101% (0.95 2.53 0.53) = 23.161% kept QG2 THR 79 - HN THR 95 13.55 +/- 3.19 3.119% * 0.0659% (0.15 0.02 0.02) = 0.004% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 96 (4.86, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.2, residual support = 16.8: * O HA THR 95 - HN THR 95 2.89 +/- 0.04 72.361% * 97.0479% (0.99 10.0 4.21 16.83) = 99.650% kept HA ILE 19 - HN THR 95 8.20 +/- 3.41 17.958% * 0.7502% (0.76 1.0 0.20 0.97) = 0.191% kept HA ASN 89 - HN THR 95 9.12 +/- 2.07 5.093% * 2.1507% (0.18 1.0 2.39 1.11) = 0.155% kept HA SER 69 - HN THR 95 10.05 +/- 3.13 4.589% * 0.0512% (0.52 1.0 0.02 0.02) = 0.003% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 97 (4.40, 8.78, 126.61 ppm): 11 chemical-shift based assignments, quality = 0.916, support = 4.71, residual support = 7.09: HA VAL 73 - HN THR 95 5.63 +/- 3.04 42.239% * 68.0398% (0.95 5.19 8.27) = 83.862% kept HA ASN 89 - HN THR 95 9.12 +/- 2.07 20.579% * 24.2822% (0.74 2.39 1.11) = 14.582% kept HA SER 88 - HN THR 95 12.13 +/- 2.03 7.417% * 6.8079% (0.92 0.54 0.02) = 1.473% kept HA LYS+ 66 - HN THR 95 14.09 +/- 2.82 6.657% * 0.1033% (0.37 0.02 0.02) = 0.020% HA TRP 51 - HN THR 95 19.97 +/- 3.58 2.624% * 0.1669% (0.60 0.02 0.02) = 0.013% HA CYS 121 - HN THR 95 18.08 +/- 7.20 4.216% * 0.0939% (0.34 0.02 0.02) = 0.012% HA ALA 37 - HN THR 95 15.68 +/- 3.53 4.191% * 0.0939% (0.34 0.02 0.02) = 0.011% HA THR 38 - HN THR 95 14.61 +/- 3.76 6.611% * 0.0545% (0.20 0.02 0.02) = 0.011% HA LYS+ 60 - HN THR 95 19.13 +/- 4.22 2.892% * 0.0765% (0.28 0.02 0.02) = 0.006% HA THR 24 - HN THR 95 20.64 +/- 2.61 1.227% * 0.1780% (0.64 0.02 0.02) = 0.006% HA ASN 57 - HN THR 95 21.95 +/- 4.34 1.347% * 0.1033% (0.37 0.02 0.02) = 0.004% Distance limit 5.00 A violated in 3 structures by 0.68 A, kept. Peak 98 (1.84, 8.78, 126.61 ppm): 9 chemical-shift based assignments, quality = 0.71, support = 3.17, residual support = 3.63: HB3 LYS+ 72 - HN THR 95 6.18 +/- 3.04 23.147% * 60.3804% (0.83 3.93 2.62) = 63.652% kept HB VAL 73 - HN THR 95 6.59 +/- 3.31 26.125% * 18.3840% (0.45 2.23 8.27) = 21.873% kept HB2 PRO 104 - HN THR 95 8.01 +/- 3.04 15.339% * 12.7365% (0.80 0.86 0.10) = 8.897% kept HD3 LYS+ 72 - HN THR 95 7.47 +/- 3.55 16.551% * 7.0157% (0.20 1.93 2.62) = 5.288% kept HG3 PRO 112 - HN THR 95 15.99 +/- 5.88 13.839% * 0.3481% (0.94 0.02 0.02) = 0.219% kept HB2 LYS+ 66 - HN THR 95 15.05 +/- 2.77 1.708% * 0.3671% (0.99 0.02 0.02) = 0.029% HB3 PRO 59 - HN THR 95 20.02 +/- 5.12 1.283% * 0.3481% (0.94 0.02 0.02) = 0.020% HB2 PRO 59 - HN THR 95 19.69 +/- 4.54 1.213% * 0.2946% (0.80 0.02 0.02) = 0.016% HD3 LYS+ 117 - HN THR 95 18.18 +/- 3.92 0.795% * 0.1255% (0.34 0.02 0.02) = 0.005% Distance limit 5.37 A violated in 0 structures by 0.02 A, kept. Peak 99 (4.05, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 100 (0.86, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 101 (8.33, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 102 (7.86, 7.85, 126.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 104 (4.06, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 105 (8.30, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (1.78, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 107 (0.84, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 108 (4.37, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 109 (1.39, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 110 (4.12, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 111 (8.47, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (7.76, 7.75, 125.98 ppm): 2 diagonal assignments: HN VAL 125 - HN VAL 125 (0.81) kept HN SER 124 - HN SER 124 (0.79) kept Peak 113 (3.88, 7.75, 125.98 ppm): 24 chemical-shift based assignments, quality = 0.851, support = 0.996, residual support = 2.36: O HA VAL 125 - HN VAL 125 2.83 +/- 0.08 72.179% * 93.4150% (0.85 10.0 1.00 2.37) = 99.231% kept HA VAL 125 - HN SER 124 5.21 +/- 0.22 11.996% * 4.2150% (0.81 1.0 0.47 0.02) = 0.744% kept HD2 PRO 86 - HN SER 124 15.38 +/- 4.84 1.597% * 0.1715% (0.78 1.0 0.02 0.02) = 0.004% HB2 SER 85 - HN SER 124 16.08 +/- 4.68 1.039% * 0.1594% (0.73 1.0 0.02 0.02) = 0.002% HD2 PRO 116 - HN SER 124 16.34 +/- 3.90 0.932% * 0.1761% (0.80 1.0 0.02 0.02) = 0.002% HA VAL 87 - HN SER 124 16.05 +/- 4.14 1.207% * 0.1078% (0.49 1.0 0.02 0.02) = 0.002% HD2 PRO 86 - HN VAL 125 18.15 +/- 4.69 0.653% * 0.1803% (0.82 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN SER 124 16.40 +/- 4.34 0.664% * 0.1639% (0.75 1.0 0.02 0.02) = 0.002% HD2 PRO 116 - HN VAL 125 18.92 +/- 4.21 0.506% * 0.1852% (0.84 1.0 0.02 0.02) = 0.001% HB2 SER 85 - HN VAL 125 18.94 +/- 4.74 0.454% * 0.1676% (0.76 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 125 19.27 +/- 4.80 0.403% * 0.1723% (0.79 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN SER 124 17.06 +/- 4.62 0.778% * 0.0865% (0.39 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN VAL 125 25.08 +/- 7.58 0.941% * 0.0707% (0.32 1.0 0.02 0.02) = 0.001% HA VAL 87 - HN VAL 125 18.87 +/- 4.68 0.484% * 0.1133% (0.52 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN SER 124 22.78 +/- 7.02 0.636% * 0.0672% (0.31 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN VAL 125 19.90 +/- 5.20 0.420% * 0.0909% (0.41 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 124 23.16 +/- 5.43 0.299% * 0.1265% (0.58 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN SER 124 20.32 +/- 9.17 0.849% * 0.0416% (0.19 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN VAL 125 25.48 +/- 5.74 0.255% * 0.1329% (0.61 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HN SER 124 15.44 +/- 4.45 1.163% * 0.0274% (0.12 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 124 20.70 +/- 9.47 1.043% * 0.0274% (0.12 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 125 22.44 +/- 9.13 0.481% * 0.0437% (0.20 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HN VAL 125 18.29 +/- 4.52 0.511% * 0.0288% (0.13 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 125 22.80 +/- 9.42 0.508% * 0.0288% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 114 (8.36, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 115 (0.83, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (7.75, 7.77, 125.85 ppm): 2 diagonal assignments: HN VAL 125 - HN VAL 125 (0.66) kept HN SER 124 - HN SER 124 (0.64) kept Peak 117 (4.48, 7.77, 125.85 ppm): 26 chemical-shift based assignments, quality = 0.666, support = 0.999, residual support = 0.997: O HA CYS 123 - HN SER 124 2.27 +/- 0.04 74.956% * 95.1605% (0.67 10.0 1.00 1.00) = 99.848% kept HA CYS 123 - HN VAL 125 6.11 +/- 0.17 3.912% * 2.1362% (0.63 1.0 0.24 0.02) = 0.117% kept HA LYS+ 32 - HN SER 124 21.40 +/- 7.80 9.761% * 0.1250% (0.44 1.0 0.02 0.02) = 0.017% HA VAL 73 - HN SER 124 18.59 +/- 6.61 2.226% * 0.1221% (0.43 1.0 0.02 0.02) = 0.004% HA LYS+ 32 - HN VAL 125 24.21 +/- 8.23 1.069% * 0.1184% (0.41 1.0 0.02 0.02) = 0.002% HA ASN 76 - HN SER 124 18.62 +/- 8.16 0.511% * 0.2248% (0.79 1.0 0.02 0.02) = 0.002% HA ILE 100 - HN SER 124 18.87 +/- 5.90 0.977% * 0.0892% (0.31 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN SER 124 16.31 +/- 5.08 0.616% * 0.1346% (0.47 1.0 0.02 0.02) = 0.001% HA SER 77 - HN SER 124 20.77 +/- 8.85 0.424% * 0.1633% (0.57 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN SER 124 15.48 +/- 4.02 0.536% * 0.1066% (0.37 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN VAL 125 20.76 +/- 7.98 0.247% * 0.2128% (0.74 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN SER 124 16.40 +/- 4.34 0.348% * 0.1484% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN VAL 125 21.18 +/- 6.59 0.440% * 0.1156% (0.40 1.0 0.02 0.02) = 0.001% HA ILE 101 - HN SER 124 17.71 +/- 5.93 0.587% * 0.0811% (0.28 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN VAL 125 19.05 +/- 5.21 0.369% * 0.1274% (0.45 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HN SER 124 23.70 +/- 8.22 0.608% * 0.0734% (0.26 1.0 0.02 0.02) = 0.001% HA SER 77 - HN VAL 125 22.91 +/- 8.76 0.245% * 0.1545% (0.54 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 125 19.27 +/- 4.80 0.208% * 0.1405% (0.49 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 125 21.17 +/- 6.10 0.324% * 0.0844% (0.30 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 125 18.19 +/- 4.02 0.240% * 0.1009% (0.35 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN VAL 125 20.17 +/- 5.77 0.299% * 0.0767% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 125 26.15 +/- 8.56 0.231% * 0.0694% (0.24 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN SER 124 22.23 +/- 7.78 0.326% * 0.0470% (0.16 1.0 0.02 0.02) = 0.000% HB THR 46 - HN SER 124 23.13 +/- 6.39 0.176% * 0.0734% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 125 24.51 +/- 8.25 0.237% * 0.0445% (0.16 1.0 0.02 0.02) = 0.000% HB THR 46 - HN VAL 125 25.58 +/- 6.60 0.126% * 0.0694% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 118 (0.84, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.57, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 120 (4.10, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 121 (8.33, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 122 (1.69, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 123 (8.59, 8.60, 125.48 ppm): 1 diagonal assignment: * HN LYS+ 20 - HN LYS+ 20 (0.90) kept Peak 124 (4.88, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 3.83, residual support = 18.5: * O HA ILE 19 - HN LYS+ 20 2.40 +/- 0.26 89.114% * 94.6790% (1.00 10.0 3.83 18.53) = 99.767% kept HA ASN 89 - HN LYS+ 20 8.90 +/- 2.71 6.994% * 1.8571% (0.18 1.0 2.22 2.30) = 0.154% kept HA THR 95 - HN LYS+ 20 10.15 +/- 2.76 1.949% * 3.3765% (0.80 1.0 0.89 0.20) = 0.078% HA SER 69 - HN LYS+ 20 9.65 +/- 1.49 1.943% * 0.0874% (0.92 1.0 0.02 0.02) = 0.002% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 125 (0.00, 8.60, 125.48 ppm): 1 chemical-shift based assignment, quality = 0.999, support = 4.67, residual support = 18.5: * QG2 ILE 19 - HN LYS+ 20 3.64 +/- 0.68 100.000% *100.0000% (1.00 4.67 18.53) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 126 (0.67, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 4.57, residual support = 17.3: HG12 ILE 19 - HN LYS+ 20 4.19 +/- 1.13 37.443% * 45.8574% (0.65 4.53 18.53) = 51.137% kept * QD1 ILE 19 - HN LYS+ 20 4.34 +/- 0.89 32.960% * 42.7118% (0.53 5.18 18.53) = 41.926% kept QG2 VAL 94 - HN LYS+ 20 6.78 +/- 2.64 21.041% * 11.0276% (0.61 1.16 1.49) = 6.910% kept QG1 VAL 62 - HN LYS+ 20 12.76 +/- 2.48 1.908% * 0.3125% (1.00 0.02 0.02) = 0.018% HG LEU 67 - HN LYS+ 20 9.42 +/- 2.32 5.153% * 0.0483% (0.15 0.02 0.02) = 0.007% HG2 PRO 59 - HN LYS+ 20 14.56 +/- 3.73 1.494% * 0.0424% (0.14 0.02 0.02) = 0.002% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 127 (1.35, 8.60, 125.48 ppm): 10 chemical-shift based assignments, quality = 0.512, support = 4.93, residual support = 26.3: O HB3 LYS+ 20 - HN LYS+ 20 3.40 +/- 0.54 23.278% * 34.4602% (0.41 10.0 5.11 27.92) = 42.549% kept O HB2 LYS+ 20 - HN LYS+ 20 2.97 +/- 0.60 32.196% * 14.6798% (0.17 10.0 4.94 27.92) = 25.069% kept HG13 ILE 19 - HN LYS+ 20 4.27 +/- 0.91 13.530% * 19.7278% (0.98 1.0 4.80 18.53) = 14.158% kept * HG3 LYS+ 20 - HN LYS+ 20 4.31 +/- 0.59 11.676% * 21.0756% (0.96 1.0 5.21 27.92) = 13.053% kept HG LEU 74 - HN LYS+ 20 6.12 +/- 2.41 11.888% * 7.6669% (0.56 1.0 3.26 23.94) = 4.834% kept HB2 LEU 17 - HN LYS+ 20 7.76 +/- 1.36 3.177% * 1.5528% (0.76 1.0 0.48 0.02) = 0.262% kept HG3 ARG+ 22 - HN LYS+ 20 8.97 +/- 1.46 1.796% * 0.7168% (0.96 1.0 0.18 0.60) = 0.068% QB ALA 91 - HN LYS+ 20 9.61 +/- 2.05 1.225% * 0.0700% (0.83 1.0 0.02 0.02) = 0.005% QG2 THR 39 - HN LYS+ 20 10.98 +/- 2.22 1.015% * 0.0187% (0.22 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN LYS+ 20 16.81 +/- 2.19 0.218% * 0.0315% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.83, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.777, support = 1.45, residual support = 5.08: HA MET 97 - HN LYS+ 20 7.95 +/- 3.86 52.031% * 70.0461% (0.96 1.19 6.02) = 74.931% kept HA ASN 89 - HN LYS+ 20 8.90 +/- 2.71 41.634% * 29.1672% (0.22 2.22 2.30) = 24.967% kept HA GLU- 107 - HN LYS+ 20 16.79 +/- 2.54 6.334% * 0.7867% (0.65 0.02 0.02) = 0.102% kept Distance limit 4.21 A violated in 10 structures by 1.91 A, kept. Peak 129 (1.02, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 3.71, residual support = 23.5: * HG2 LYS+ 20 - HN LYS+ 20 4.23 +/- 0.52 36.703% * 38.5124% (0.49 4.78 27.92) = 51.036% kept HG LEU 74 - HN LYS+ 20 6.12 +/- 2.41 21.785% * 47.1577% (0.87 3.26 23.94) = 37.092% kept HG13 ILE 100 - HN LYS+ 20 6.96 +/- 3.48 25.080% * 10.7938% (1.00 0.65 2.63) = 9.774% kept QG1 VAL 99 - HN LYS+ 20 7.61 +/- 2.12 16.432% * 3.5360% (0.76 0.28 3.08) = 2.098% kept Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.65, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 3.94, residual support = 27.8: * O HA LYS+ 20 - HN LYS+ 20 2.78 +/- 0.16 87.951% * 95.5416% (1.00 10.0 3.95 27.92) = 99.533% kept HA ASN 89 - HN LYS+ 20 8.90 +/- 2.71 9.199% * 4.2726% (0.40 1.0 2.22 2.30) = 0.466% kept HA ASP- 36 - HN LYS+ 20 14.95 +/- 2.07 0.816% * 0.0765% (0.80 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HN LYS+ 20 17.16 +/- 4.06 0.753% * 0.0798% (0.83 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN LYS+ 20 13.28 +/- 3.07 1.281% * 0.0295% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 131 (7.94, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (4.52, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 133 (5.25, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.55, residual support = 6.45: * O HA PHE 21 - HN ARG+ 22 2.39 +/- 0.20 100.000% *100.0000% (0.92 10.0 1.55 6.45) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.20, 8.94, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.929, support = 0.723, residual support = 0.133: HG LEU 74 - HN ARG+ 22 9.54 +/- 2.26 50.377% * 98.3780% (0.94 0.73 0.13) = 98.402% kept HB ILE 68 - HN ARG+ 22 9.84 +/- 2.10 49.623% * 1.6220% (0.57 0.02 0.02) = 1.598% kept Distance limit 4.61 A violated in 20 structures by 3.40 A, eliminated. Peak unassigned. Peak 135 (0.94, 8.94, 125.29 ppm): 10 chemical-shift based assignments, quality = 0.843, support = 3.41, residual support = 8.38: QG2 ILE 29 - HN ARG+ 22 4.93 +/- 2.05 25.534% * 43.0858% (0.80 4.01 8.94) = 47.617% kept HG12 ILE 29 - HN ARG+ 22 4.72 +/- 1.34 27.516% * 38.6229% (0.90 3.21 8.94) = 45.999% kept QD1 LEU 17 - HN ARG+ 22 9.44 +/- 2.97 10.281% * 5.6262% (0.99 0.42 0.02) = 2.504% kept QG2 VAL 99 - HN ARG+ 22 8.89 +/- 3.36 15.955% * 2.6266% (0.61 0.32 0.22) = 1.814% kept HG LEU 74 - HN ARG+ 22 9.54 +/- 2.26 5.652% * 6.5316% (0.66 0.73 0.13) = 1.598% kept HG12 ILE 68 - HN ARG+ 22 9.70 +/- 2.35 3.114% * 2.6696% (0.80 0.25 0.02) = 0.360% kept QG2 VAL 62 - HN ARG+ 22 10.44 +/- 2.65 5.363% * 0.2329% (0.87 0.02 0.02) = 0.054% HG3 LYS+ 63 - HN ARG+ 22 15.10 +/- 3.84 2.810% * 0.1844% (0.69 0.02 0.02) = 0.022% QG1 VAL 105 - HN ARG+ 22 13.24 +/- 1.88 1.461% * 0.2679% (1.00 0.02 0.02) = 0.017% QG2 VAL 73 - HN ARG+ 22 11.90 +/- 2.03 2.314% * 0.1520% (0.57 0.02 0.02) = 0.015% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.72, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.609, support = 0.495, residual support = 0.472: QG2 ILE 101 - HN ARG+ 22 8.61 +/- 2.03 14.853% * 59.1137% (0.61 0.61 0.71) = 63.665% kept QD1 ILE 68 - HN ARG+ 22 7.56 +/- 1.60 15.911% * 12.7528% (0.92 0.09 0.02) = 14.714% kept HG LEU 74 - HN ARG+ 22 9.54 +/- 2.26 9.275% * 18.7934% (0.16 0.73 0.13) = 12.640% kept QG2 ILE 48 - HN ARG+ 22 6.87 +/- 2.48 22.209% * 2.3232% (0.73 0.02 0.02) = 3.741% kept QG2 VAL 40 - HN ARG+ 22 12.18 +/- 3.47 12.142% * 3.1994% (1.00 0.02 0.02) = 2.817% kept HG3 LYS+ 66 - HN ARG+ 22 12.47 +/- 4.08 9.465% * 1.9405% (0.61 0.02 0.02) = 1.332% kept HG LEU 67 - HN ARG+ 22 10.56 +/- 2.91 9.058% * 0.8895% (0.28 0.02 0.02) = 0.584% kept HG2 PRO 59 - HN ARG+ 22 13.18 +/- 3.82 7.087% * 0.9875% (0.31 0.02 0.02) = 0.507% kept Distance limit 4.93 A violated in 1 structures by 0.35 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 137 (5.14, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 2.47, residual support = 7.18: * O HA ARG+ 22 - HN ARG+ 22 2.83 +/- 0.06 100.000% *100.0000% (0.61 10.0 2.47 7.18) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 138 (8.29, 8.94, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.934, support = 0.62, residual support = 0.511: HN ASP- 28 - HN ARG+ 22 6.21 +/- 1.96 51.650% * 83.1504% (1.00 0.64 0.54) = 90.942% kept HN VAL 99 - HN ARG+ 22 9.79 +/- 3.42 30.432% * 12.8865% (0.22 0.45 0.22) = 8.304% kept HN ASN 89 - HN ARG+ 22 12.79 +/- 3.08 9.515% * 2.0783% (0.80 0.02 0.02) = 0.419% kept HN ALA 91 - HN ARG+ 22 15.18 +/- 2.98 8.402% * 1.8848% (0.73 0.02 0.02) = 0.335% kept Distance limit 5.49 A violated in 3 structures by 0.66 A, kept. Peak 139 (1.67, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.9, residual support = 7.16: * O HB3 ARG+ 22 - HN ARG+ 22 2.55 +/- 0.41 81.630% * 97.0790% (0.53 10.0 2.91 7.18) = 99.636% kept HB VAL 99 - HN ARG+ 22 10.22 +/- 3.68 11.827% * 2.3770% (0.53 1.0 0.49 0.22) = 0.353% kept HG3 ARG+ 84 - HN ARG+ 22 15.07 +/- 4.00 1.634% * 0.1541% (0.84 1.0 0.02 0.02) = 0.003% HB3 MET 97 - HN ARG+ 22 10.96 +/- 2.74 2.068% * 0.1119% (0.61 1.0 0.02 0.02) = 0.003% HB3 MET 126 - HN ARG+ 22 22.73 +/- 7.72 1.196% * 0.1809% (0.98 1.0 0.02 0.02) = 0.003% HD3 LYS+ 55 - HN ARG+ 22 13.49 +/- 3.10 1.645% * 0.0971% (0.53 1.0 0.02 0.02) = 0.002% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.34, 8.94, 125.29 ppm): 7 chemical-shift based assignments, quality = 0.518, support = 2.16, residual support = 5.28: * HG3 ARG+ 22 - HN ARG+ 22 3.64 +/- 0.85 51.589% * 39.4787% (0.45 2.55 7.18) = 71.580% kept HG3 LYS+ 20 - HN ARG+ 22 6.15 +/- 1.48 18.000% * 34.3509% (0.76 1.30 0.60) = 21.731% kept HG LEU 74 - HN ARG+ 22 9.54 +/- 2.26 5.995% * 15.3233% (0.61 0.73 0.13) = 3.229% kept QB ALA 103 - HN ARG+ 22 8.56 +/- 2.56 12.037% * 6.6536% (0.28 0.69 0.02) = 2.815% kept HG13 ILE 19 - HN ARG+ 22 9.49 +/- 1.27 4.117% * 3.3361% (0.49 0.20 0.02) = 0.483% kept HB2 LEU 17 - HN ARG+ 22 11.13 +/- 3.01 6.445% * 0.6656% (0.97 0.02 0.02) = 0.151% kept QB ALA 91 - HN ARG+ 22 13.04 +/- 1.88 1.816% * 0.1918% (0.28 0.02 0.02) = 0.012% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.13, 8.19, 125.39 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 3.69, residual support = 10.4: * O QB ALA 33 - HN ALA 33 2.10 +/- 0.09 72.400% * 77.0272% (1.00 10.0 3.62 9.89) = 94.410% kept HG3 LYS+ 32 - HN ALA 33 4.35 +/- 0.75 17.151% * 19.1086% (1.00 1.0 4.96 19.47) = 5.548% kept HG LEU 74 - HN ALA 33 12.23 +/- 2.40 0.538% * 3.7127% (1.00 1.0 0.96 0.11) = 0.034% QG2 THR 96 - HN ALA 33 9.09 +/- 4.18 8.642% * 0.0499% (0.65 1.0 0.02 0.17) = 0.007% HD3 LYS+ 111 - HN ALA 33 23.04 +/- 4.70 0.175% * 0.0745% (0.96 1.0 0.02 0.02) = 0.000% QG2 THR 61 - HN ALA 33 13.63 +/- 3.62 0.723% * 0.0135% (0.17 1.0 0.02 0.02) = 0.000% HG3 PRO 59 - HN ALA 33 17.44 +/- 4.84 0.371% * 0.0135% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 142 (4.47, 8.19, 125.39 ppm): 12 chemical-shift based assignments, quality = 0.963, support = 4.05, residual support = 19.5: * O HA LYS+ 32 - HN ALA 33 2.63 +/- 0.20 60.290% * 99.2808% (0.96 10.0 4.05 19.47) = 99.960% kept HA ALA 103 - HN ALA 33 13.83 +/- 4.43 10.515% * 0.1008% (0.98 1.0 0.02 0.11) = 0.018% HA ASN 76 - HN ALA 33 17.34 +/- 4.84 12.004% * 0.0501% (0.49 1.0 0.02 0.02) = 0.010% HA CYS 123 - HN ALA 33 21.50 +/- 8.36 11.122% * 0.0318% (0.31 1.0 0.02 0.02) = 0.006% HA VAL 73 - HN ALA 33 11.83 +/- 2.93 1.664% * 0.0608% (0.59 1.0 0.02 0.02) = 0.002% HA ILE 101 - HN ALA 33 14.76 +/- 3.50 0.850% * 0.0859% (0.83 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ALA 33 13.58 +/- 3.61 0.879% * 0.0661% (0.64 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN ALA 33 14.27 +/- 2.84 0.554% * 0.0892% (0.87 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HN ALA 33 15.71 +/- 3.06 0.538% * 0.0665% (0.65 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN ALA 33 17.57 +/- 3.67 0.365% * 0.0950% (0.92 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN ALA 33 14.49 +/- 3.08 0.637% * 0.0501% (0.49 1.0 0.02 0.02) = 0.001% HA SER 77 - HN ALA 33 19.17 +/- 4.81 0.582% * 0.0229% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.58, 8.19, 125.39 ppm): 10 chemical-shift based assignments, quality = 0.666, support = 4.64, residual support = 19.2: * HB3 LYS+ 32 - HN ALA 33 3.01 +/- 0.79 54.101% * 68.4486% (0.73 4.79 19.47) = 85.960% kept HD3 LYS+ 32 - HN ALA 33 4.35 +/- 1.06 27.772% * 19.8516% (0.25 4.04 19.47) = 12.797% kept HB ILE 19 - HN ALA 33 8.21 +/- 1.43 4.977% * 10.2047% (0.92 0.56 0.02) = 1.179% kept HG3 LYS+ 60 - HN ALA 33 17.46 +/- 5.66 2.316% * 0.3726% (0.94 0.02 0.02) = 0.020% HG LEU 17 - HN ALA 33 10.97 +/- 2.76 2.013% * 0.3532% (0.90 0.02 6.12) = 0.017% HD3 LYS+ 60 - HN ALA 33 16.83 +/- 5.04 1.544% * 0.3290% (0.83 0.02 0.02) = 0.012% HB3 LEU 17 - HN ALA 33 10.63 +/- 3.21 4.653% * 0.0690% (0.17 0.02 6.12) = 0.007% HB3 LEU 90 - HN ALA 33 14.69 +/- 4.01 1.365% * 0.1619% (0.41 0.02 0.02) = 0.005% HG13 ILE 29 - HN ALA 33 12.94 +/- 1.21 0.924% * 0.1216% (0.31 0.02 0.02) = 0.003% QG2 THR 24 - HN ALA 33 17.85 +/- 2.08 0.336% * 0.0877% (0.22 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 144 (8.19, 8.19, 125.39 ppm): 1 diagonal assignment: * HN ALA 33 - HN ALA 33 (0.94) kept Peak 145 (4.92, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 2.87, residual support = 9.89: * O HA ALA 33 - HN ALA 33 2.83 +/- 0.07 92.306% * 99.7774% (0.92 10.0 2.87 9.89) = 99.993% kept HA HIS+ 98 - HN ALA 33 12.67 +/- 3.25 3.016% * 0.1071% (0.99 1.0 0.02 0.02) = 0.004% HA GLN 102 - HN ALA 33 14.49 +/- 3.45 2.925% * 0.0998% (0.92 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN ALA 33 13.58 +/- 3.61 1.752% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.28, 8.19, 125.39 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 3.9, residual support = 19.0: * HG2 LYS+ 32 - HN ALA 33 3.97 +/- 0.93 78.390% * 74.7985% (0.65 3.97 19.47) = 97.780% kept HG LEU 74 - HN ALA 33 12.23 +/- 2.40 4.610% * 21.2867% (0.76 0.96 0.11) = 1.637% kept QG2 THR 46 - HN ALA 33 11.69 +/- 3.57 11.059% * 2.8675% (0.57 0.17 0.02) = 0.529% kept HB3 LEU 74 - HN ALA 33 13.44 +/- 2.82 4.294% * 0.5810% (1.00 0.02 0.11) = 0.042% HB2 LYS+ 55 - HN ALA 33 18.97 +/- 3.61 1.647% * 0.4662% (0.80 0.02 0.02) = 0.013% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 147 (8.78, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.519, support = 3.44, residual support = 12.1: * HN PHE 34 - HN ALA 33 4.44 +/- 0.13 63.729% * 69.5781% (0.49 3.63 12.89) = 93.503% kept HN THR 95 - HN ALA 33 11.19 +/- 3.65 9.844% * 29.4524% (1.00 0.75 0.02) = 6.114% kept HN SER 69 - HN ALA 33 8.75 +/- 3.08 24.306% * 0.7266% (0.92 0.02 0.02) = 0.372% kept HN VAL 62 - HN ALA 33 15.92 +/- 3.14 2.120% * 0.2429% (0.31 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 149 (4.68, 8.12, 125.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 150 (4.23, 8.12, 125.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 151 (8.02, 8.01, 125.15 ppm): 1 diagonal assignment: HN LYS+ 111 - HN LYS+ 111 (0.96) kept Peak 152 (4.34, 8.01, 125.15 ppm): 9 chemical-shift based assignments, quality = 0.581, support = 0.02, residual support = 0.02: HA PRO 112 - HN LYS+ 111 4.83 +/- 0.41 67.245% * 7.5902% (0.41 0.02 0.02) = 56.104% kept HA VAL 94 - HN LYS+ 111 16.48 +/- 4.60 7.070% * 18.4217% (0.99 0.02 0.02) = 14.317% kept HA ASN 89 - HN LYS+ 111 11.74 +/- 2.44 6.564% * 15.0567% (0.81 0.02 0.02) = 10.864% kept HA VAL 73 - HN LYS+ 111 16.51 +/- 2.99 3.522% * 17.6581% (0.95 0.02 0.02) = 6.836% kept HA1 GLY 26 - HN LYS+ 111 18.00 +/- 5.08 4.522% * 9.7136% (0.52 0.02 0.02) = 4.828% kept HA LYS+ 117 - HN LYS+ 111 13.66 +/- 2.80 4.591% * 5.6985% (0.31 0.02 0.02) = 2.876% kept HB THR 61 - HN LYS+ 111 23.02 +/- 4.73 0.876% * 18.0971% (0.98 0.02 0.02) = 1.742% kept HA2 GLY 26 - HN LYS+ 111 17.46 +/- 4.80 3.576% * 4.1104% (0.22 0.02 0.02) = 1.616% kept HA ILE 29 - HN LYS+ 111 17.50 +/- 3.61 2.034% * 3.6537% (0.20 0.02 0.02) = 0.817% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 153 (4.27, 8.29, 124.59 ppm): 16 chemical-shift based assignments, quality = 0.735, support = 3.42, residual support = 11.2: O HA ALA 91 - HN ALA 91 2.81 +/- 0.19 26.494% * 53.2593% (0.91 10.0 2.48 7.52) = 51.702% kept * O HA LEU 90 - HN ALA 91 2.43 +/- 0.12 39.543% * 30.1530% (0.52 10.0 4.20 15.60) = 43.687% kept HA ASN 89 - HN ALA 91 4.36 +/- 0.39 7.899% * 15.5951% (0.81 1.0 6.62 10.78) = 4.514% kept HA VAL 73 - HN ALA 91 8.32 +/- 3.70 3.754% * 0.5794% (0.60 1.0 0.33 0.02) = 0.080% HA PRO 104 - HN ALA 91 5.83 +/- 1.65 10.560% * 0.0093% (0.16 1.0 0.02 0.02) = 0.004% HA SER 85 - HN ALA 91 8.05 +/- 1.63 1.762% * 0.0531% (0.91 1.0 0.02 0.02) = 0.003% HA2 GLY 114 - HN ALA 91 12.88 +/- 4.36 4.373% * 0.0200% (0.34 1.0 0.02 0.02) = 0.003% HA THR 106 - HN ALA 91 9.03 +/- 1.98 1.868% * 0.0387% (0.66 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HN ALA 91 10.16 +/- 1.76 0.750% * 0.0514% (0.88 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN ALA 91 19.18 +/- 6.65 0.586% * 0.0531% (0.91 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN ALA 91 11.63 +/- 2.75 0.534% * 0.0387% (0.66 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN ALA 91 21.27 +/- 6.27 0.302% * 0.0259% (0.44 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 20.12 +/- 7.02 0.829% * 0.0082% (0.14 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 20.93 +/- 5.48 0.125% * 0.0531% (0.91 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN ALA 91 19.40 +/- 3.60 0.112% * 0.0522% (0.90 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 91 12.98 +/- 2.73 0.508% * 0.0093% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 154 (1.37, 8.29, 124.59 ppm): 11 chemical-shift based assignments, quality = 0.864, support = 3.13, residual support = 7.51: * O QB ALA 91 - HN ALA 91 2.45 +/- 0.24 71.086% * 99.0325% (0.86 10.0 3.13 7.52) = 99.886% kept HB2 LEU 17 - HN ALA 91 8.59 +/- 4.05 21.859% * 0.3455% (0.23 1.0 0.26 0.11) = 0.107% kept HB3 LYS+ 20 - HN ALA 91 12.60 +/- 2.94 0.900% * 0.0966% (0.84 1.0 0.02 0.02) = 0.001% HG13 ILE 19 - HN ALA 91 11.59 +/- 2.67 1.023% * 0.0800% (0.70 1.0 0.02 0.02) = 0.001% HG LEU 74 - HN ALA 91 10.06 +/- 2.88 1.488% * 0.0547% (0.48 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN ALA 91 12.20 +/- 2.64 1.038% * 0.0677% (0.59 1.0 0.02 0.02) = 0.001% QG2 THR 39 - HN ALA 91 16.05 +/- 3.13 0.594% * 0.0760% (0.66 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN ALA 91 15.59 +/- 2.88 0.476% * 0.0939% (0.82 1.0 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN ALA 91 13.38 +/- 2.88 0.672% * 0.0510% (0.44 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 91 17.17 +/- 2.41 0.257% * 0.0838% (0.73 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 91 13.42 +/- 2.94 0.607% * 0.0183% (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 155 (1.55, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.796, support = 3.13, residual support = 13.9: * HB3 LEU 90 - HN ALA 91 4.40 +/- 0.20 55.435% * 76.9557% (0.84 3.29 15.60) = 89.041% kept HG LEU 17 - HN ALA 91 8.60 +/- 3.85 25.059% * 20.7089% (0.41 1.83 0.11) = 10.832% kept HG13 ILE 29 - HN ALA 91 15.04 +/- 4.07 2.916% * 0.4961% (0.90 0.02 0.02) = 0.030% HB ILE 19 - HN ALA 91 11.13 +/- 2.35 5.576% * 0.2081% (0.38 0.02 0.02) = 0.024% QG2 VAL 80 - HN ALA 91 12.32 +/- 2.60 3.960% * 0.2463% (0.44 0.02 0.02) = 0.020% HB3 LEU 23 - HN ALA 91 16.76 +/- 3.77 2.173% * 0.4227% (0.76 0.02 0.02) = 0.019% QG2 THR 24 - HN ALA 91 16.65 +/- 3.83 1.727% * 0.5061% (0.91 0.02 0.02) = 0.018% HD3 LYS+ 60 - HN ALA 91 19.98 +/- 5.58 1.455% * 0.2663% (0.48 0.02 0.02) = 0.008% HG3 LYS+ 60 - HN ALA 91 20.46 +/- 6.44 1.698% * 0.1899% (0.34 0.02 0.02) = 0.007% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 156 (0.84, 8.29, 124.59 ppm): 12 chemical-shift based assignments, quality = 0.277, support = 2.66, residual support = 13.2: * QD1 LEU 90 - HN ALA 91 4.72 +/- 0.68 19.167% * 46.3311% (0.31 2.93 15.60) = 45.437% kept QD2 LEU 90 - HN ALA 91 4.38 +/- 0.53 22.461% * 31.5298% (0.18 3.43 15.60) = 36.236% kept QG1 VAL 94 - HN ALA 91 4.55 +/- 1.93 25.983% * 9.6448% (0.44 0.43 3.60) = 12.822% kept QD2 LEU 17 - HN ALA 91 7.49 +/- 2.96 12.525% * 7.7817% (0.25 0.60 0.11) = 4.987% kept HG2 LYS+ 113 - HN ALA 91 13.30 +/- 3.90 3.747% * 0.5256% (0.52 0.02 0.02) = 0.101% kept HG3 LYS+ 113 - HN ALA 91 13.59 +/- 3.81 5.326% * 0.3484% (0.34 0.02 0.02) = 0.095% QD1 ILE 29 - HN ALA 91 12.91 +/- 3.26 2.205% * 0.8053% (0.79 0.02 0.02) = 0.091% HB ILE 101 - HN ALA 91 10.97 +/- 2.88 2.075% * 0.6742% (0.66 0.02 0.02) = 0.072% HG LEU 74 - HN ALA 91 10.06 +/- 2.88 2.801% * 0.3713% (0.37 0.02 0.02) = 0.053% HG2 LYS+ 117 - HN ALA 91 14.97 +/- 3.22 0.881% * 0.8960% (0.88 0.02 0.02) = 0.040% HG3 LYS+ 117 - HN ALA 91 14.89 +/- 3.30 0.893% * 0.8053% (0.79 0.02 0.02) = 0.037% QG2 ILE 100 - HN ALA 91 11.76 +/- 2.87 1.935% * 0.2865% (0.28 0.02 0.02) = 0.028% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 158 (2.06, 8.24, 124.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 161 (4.79, 8.97, 124.91 ppm): 15 chemical-shift based assignments, quality = 0.0775, support = 1.99, residual support = 9.6: HA ASN 89 - HN LEU 17 7.88 +/- 3.36 21.021% * 29.0019% (0.04 3.15 17.51) = 54.704% kept HA LYS+ 113 - HN LEU 17 12.89 +/- 4.27 8.303% * 22.7455% (0.16 0.64 0.10) = 16.946% kept HA ASN 89 - HN THR 96 11.80 +/- 2.13 5.865% * 22.0495% (0.12 0.83 0.02) = 11.603% kept HA ASP- 115 - HN ARG+ 22 11.02 +/- 4.66 12.033% * 5.8155% (0.05 0.49 0.02) = 6.279% kept HA LYS+ 113 - HN ARG+ 22 12.32 +/- 4.95 8.107% * 7.0516% (0.08 0.38 0.02) = 5.130% kept HA PRO 116 - HN ARG+ 22 12.47 +/- 3.25 5.572% * 4.7113% (0.07 0.32 0.02) = 2.356% kept HA ASN 89 - HN ARG+ 22 12.16 +/- 2.74 6.886% * 1.2857% (0.02 0.27 0.02) = 0.794% kept HA LYS+ 113 - HN THR 96 18.07 +/- 4.29 3.465% * 2.0281% (0.45 0.02 0.02) = 0.631% kept HA GLU- 107 - HN THR 96 17.47 +/- 4.29 5.662% * 0.8814% (0.20 0.02 0.02) = 0.448% kept HA PRO 116 - HN LEU 17 12.61 +/- 3.05 6.525% * 0.5707% (0.13 0.02 0.02) = 0.334% kept HA PRO 116 - HN THR 96 18.69 +/- 3.31 1.577% * 1.6385% (0.36 0.02 0.02) = 0.232% kept HA ASP- 115 - HN LEU 17 13.02 +/- 2.53 5.065% * 0.4529% (0.10 0.02 0.02) = 0.206% kept HA ASP- 115 - HN THR 96 18.72 +/- 2.79 1.509% * 1.3004% (0.29 0.02 0.02) = 0.176% kept HA GLU- 107 - HN LEU 17 15.42 +/- 3.99 3.138% * 0.3070% (0.07 0.02 0.02) = 0.086% HA GLU- 107 - HN ARG+ 22 18.50 +/- 3.99 5.273% * 0.1600% (0.04 0.02 0.02) = 0.076% Distance limit 4.50 A violated in 8 structures by 1.40 A, kept. Peak 162 (1.57, 8.97, 124.91 ppm): 27 chemical-shift based assignments, quality = 0.224, support = 3.59, residual support = 37.9: HG LEU 17 - HN LEU 17 3.90 +/- 0.73 19.501% * 32.2196% (0.17 4.84 61.24) = 58.736% kept HB ILE 19 - HN THR 96 8.22 +/- 3.61 5.825% * 39.9048% (0.47 2.10 5.85) = 21.731% kept HB ILE 19 - HN LEU 17 6.59 +/- 2.10 9.533% * 10.0103% (0.16 1.51 1.45) = 8.921% kept HG13 ILE 29 - HN ARG+ 22 5.38 +/- 1.53 12.146% * 4.6824% (0.05 2.22 8.94) = 5.316% kept HB3 LYS+ 32 - HN LEU 17 9.83 +/- 3.87 9.612% * 3.2401% (0.07 1.18 0.30) = 2.911% kept HB3 LYS+ 32 - HN THR 96 11.10 +/- 4.11 5.389% * 1.8787% (0.20 0.24 0.02) = 0.946% kept HG LEU 17 - HN THR 96 11.59 +/- 3.05 1.786% * 2.5202% (0.48 0.13 0.02) = 0.421% kept HB3 LEU 90 - HN LEU 17 10.91 +/- 3.74 1.862% * 2.1055% (0.12 0.43 5.55) = 0.366% kept HB3 LEU 23 - HN ARG+ 22 5.65 +/- 0.97 7.432% * 0.4642% (0.02 0.67 5.67) = 0.323% kept HB ILE 19 - HN ARG+ 22 9.38 +/- 1.23 1.856% * 0.6856% (0.09 0.20 0.02) = 0.119% kept HG13 ILE 29 - HN LEU 17 10.40 +/- 3.80 5.133% * 0.0810% (0.10 0.02 4.02) = 0.039% HB3 LEU 90 - HN THR 96 13.71 +/- 2.89 1.185% * 0.2784% (0.35 0.02 0.02) = 0.031% HG3 LYS+ 60 - HN ARG+ 22 12.78 +/- 4.39 4.806% * 0.0682% (0.08 0.02 0.02) = 0.031% HG LEU 17 - HN ARG+ 22 10.64 +/- 3.19 3.442% * 0.0695% (0.09 0.02 0.02) = 0.022% HD3 LYS+ 60 - HN ARG+ 22 12.36 +/- 4.05 2.560% * 0.0695% (0.09 0.02 0.02) = 0.017% HG3 LYS+ 60 - HN THR 96 19.62 +/- 4.10 0.319% * 0.3758% (0.47 0.02 0.02) = 0.011% HG13 ILE 29 - HN THR 96 14.99 +/- 3.01 0.458% * 0.2325% (0.29 0.02 0.02) = 0.010% HD3 LYS+ 60 - HN THR 96 18.89 +/- 4.06 0.278% * 0.3826% (0.48 0.02 0.02) = 0.010% HG3 LYS+ 60 - HN LEU 17 17.04 +/- 5.33 0.651% * 0.1309% (0.16 0.02 0.02) = 0.008% QG2 THR 24 - HN ARG+ 22 8.03 +/- 0.92 2.372% * 0.0339% (0.04 0.02 0.02) = 0.008% QG2 THR 24 - HN LEU 17 14.02 +/- 3.39 1.049% * 0.0650% (0.08 0.02 0.02) = 0.006% HD3 LYS+ 60 - HN LEU 17 16.55 +/- 4.66 0.400% * 0.1332% (0.17 0.02 0.02) = 0.005% QG2 THR 24 - HN THR 96 18.16 +/- 2.15 0.208% * 0.1866% (0.23 0.02 0.02) = 0.004% HB3 LEU 90 - HN ARG+ 22 15.54 +/- 4.38 0.682% * 0.0505% (0.06 0.02 0.02) = 0.003% HB3 LEU 23 - HN LEU 17 13.51 +/- 3.10 0.799% * 0.0264% (0.03 0.02 0.02) = 0.002% HB3 LEU 23 - HN THR 96 18.07 +/- 2.83 0.220% * 0.0759% (0.09 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN ARG+ 22 13.69 +/- 1.62 0.497% * 0.0286% (0.04 0.02 0.02) = 0.001% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 163 (4.93, 8.97, 124.91 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 1.67, residual support = 4.11: HA ALA 33 - HN LEU 17 9.44 +/- 3.52 11.367% * 31.3116% (0.09 3.05 6.12) = 32.616% kept HA HIS+ 98 - HN THR 96 8.05 +/- 1.12 9.878% * 22.2115% (0.35 0.59 0.11) = 20.105% kept HA ALA 33 - HN THR 96 9.72 +/- 4.37 13.127% * 16.2518% (0.27 0.55 0.17) = 19.550% kept HA ASN 89 - HN LEU 17 7.88 +/- 3.36 16.069% * 7.9109% (0.02 3.15 17.51) = 11.649% kept HA GLN 102 - HN LEU 17 9.29 +/- 3.10 11.291% * 5.5657% (0.09 0.54 0.02) = 5.759% kept HA GLN 102 - HN ARG+ 22 8.98 +/- 3.52 13.433% * 3.5763% (0.05 0.67 0.02) = 4.402% kept HA HIS+ 98 - HN LEU 17 11.73 +/- 2.95 5.813% * 4.1423% (0.12 0.31 0.02) = 2.207% kept HA HIS+ 98 - HN ARG+ 22 10.62 +/- 3.35 9.733% * 1.9670% (0.06 0.29 1.03) = 1.754% kept HA ASN 89 - HN THR 96 11.80 +/- 2.13 3.146% * 6.0145% (0.07 0.83 0.02) = 1.734% kept HA GLN 102 - HN THR 96 12.48 +/- 2.18 2.746% * 0.5904% (0.27 0.02 0.02) = 0.149% kept HA ASN 89 - HN ARG+ 22 12.16 +/- 2.74 1.900% * 0.3507% (0.01 0.27 0.02) = 0.061% HA ALA 33 - HN ARG+ 22 14.85 +/- 2.07 1.495% * 0.1072% (0.05 0.02 0.02) = 0.015% Distance limit 4.82 A violated in 0 structures by 0.24 A, kept. Peak 164 (8.97, 8.97, 124.91 ppm): 3 diagonal assignments: HN LEU 17 - HN LEU 17 (0.16) kept HN THR 96 - HN THR 96 (0.08) kept HN ARG+ 22 - HN ARG+ 22 (0.02) kept Peak 165 (0.88, 8.97, 124.91 ppm): 45 chemical-shift based assignments, quality = 0.158, support = 1.81, residual support = 2.1: HG LEU 74 - HN THR 96 8.92 +/- 2.78 3.536% * 33.0144% (0.24 1.69 0.32) = 35.430% kept HG LEU 74 - HN LEU 17 8.51 +/- 3.51 3.705% * 25.0704% (0.08 3.68 5.70) = 28.192% kept QD1 LEU 90 - HN LEU 17 9.01 +/- 3.06 4.842% * 4.4883% (0.07 0.75 5.55) = 6.595% kept QG2 ILE 100 - HN ARG+ 22 6.59 +/- 2.46 7.653% * 2.8268% (0.04 0.83 0.02) = 6.565% kept HG13 ILE 68 - HN THR 96 8.54 +/- 3.12 4.864% * 4.0116% (0.16 0.31 0.02) = 5.921% kept QG2 ILE 100 - HN THR 96 10.33 +/- 2.66 2.502% * 6.2157% (0.23 0.33 0.02) = 4.720% kept QG2 VAL 47 - HN LEU 17 12.14 +/- 3.80 1.408% * 3.7863% (0.17 0.28 0.02) = 1.618% kept QD1 LEU 67 - HN THR 96 11.52 +/- 2.98 1.118% * 4.1067% (0.20 0.26 0.02) = 1.393% kept QG1 VAL 47 - HN LEU 17 11.12 +/- 3.58 1.979% * 2.1419% (0.08 0.33 0.02) = 1.286% kept HG LEU 74 - HN ARG+ 22 9.54 +/- 2.26 1.550% * 2.6099% (0.04 0.73 0.13) = 1.228% kept HG13 ILE 68 - HN LEU 17 7.70 +/- 3.11 6.118% * 0.5317% (0.06 0.12 0.02) = 0.987% kept HB ILE 101 - HN ARG+ 22 9.99 +/- 2.35 2.110% * 1.2380% (0.01 1.15 0.71) = 0.793% kept QG1 VAL 80 - HN THR 96 13.19 +/- 3.82 3.075% * 0.6874% (0.43 0.02 0.02) = 0.641% kept QG2 VAL 105 - HN THR 96 10.81 +/- 3.06 4.273% * 0.4033% (0.25 0.02 0.02) = 0.523% kept QD1 LEU 67 - HN LEU 17 9.99 +/- 3.70 2.661% * 0.6355% (0.07 0.12 0.02) = 0.513% kept QG1 VAL 40 - HN THR 96 11.57 +/- 3.50 2.170% * 0.7513% (0.47 0.02 0.02) = 0.495% kept QG2 VAL 122 - HN THR 96 17.40 +/- 6.50 2.488% * 0.6138% (0.38 0.02 0.02) = 0.463% kept QG2 VAL 125 - HN THR 96 21.18 +/- 7.83 1.210% * 0.7597% (0.47 0.02 0.02) = 0.279% kept QG1 VAL 80 - HN LEU 17 13.25 +/- 4.65 3.704% * 0.2394% (0.15 0.02 0.02) = 0.269% kept HG13 ILE 68 - HN ARG+ 22 9.73 +/- 1.99 1.305% * 0.5689% (0.03 0.24 0.02) = 0.225% kept QG2 ILE 100 - HN LEU 17 9.78 +/- 3.58 5.184% * 0.1299% (0.08 0.02 0.02) = 0.204% kept QG2 VAL 105 - HN LEU 17 9.19 +/- 3.07 4.513% * 0.1405% (0.09 0.02 0.02) = 0.192% kept QG1 VAL 122 - HN THR 96 17.51 +/- 6.19 0.793% * 0.7513% (0.47 0.02 0.02) = 0.181% kept QG2 VAL 47 - HN THR 96 15.07 +/- 3.87 0.767% * 0.7648% (0.48 0.02 0.02) = 0.178% kept HB ILE 101 - HN LEU 17 10.69 +/- 3.65 2.749% * 0.1894% (0.03 0.09 0.02) = 0.158% kept QD1 LEU 90 - HN THR 96 11.36 +/- 3.50 1.009% * 0.3436% (0.21 0.02 0.02) = 0.105% kept QG1 VAL 47 - HN THR 96 14.21 +/- 3.55 0.836% * 0.3731% (0.23 0.02 0.02) = 0.095% QG2 VAL 47 - HN ARG+ 22 9.10 +/- 2.20 2.122% * 0.1389% (0.09 0.02 0.02) = 0.089% QG1 VAL 40 - HN LEU 17 11.34 +/- 3.14 1.113% * 0.2617% (0.16 0.02 0.02) = 0.088% QG1 VAL 122 - HN LEU 17 14.72 +/- 4.64 1.078% * 0.2617% (0.16 0.02 0.02) = 0.086% QD1 LEU 67 - HN ARG+ 22 9.12 +/- 2.52 4.488% * 0.0572% (0.04 0.02 0.02) = 0.078% QG1 VAL 40 - HN ARG+ 22 12.61 +/- 2.75 1.443% * 0.1364% (0.08 0.02 0.02) = 0.060% QG2 VAL 122 - HN LEU 17 14.57 +/- 4.09 0.773% * 0.2138% (0.13 0.02 0.02) = 0.050% QG2 VAL 87 - HN ARG+ 22 11.22 +/- 3.42 2.784% * 0.0522% (0.03 0.02 0.02) = 0.044% QG1 VAL 47 - HN ARG+ 22 8.23 +/- 1.68 2.146% * 0.0677% (0.04 0.02 0.02) = 0.044% QG2 VAL 87 - HN LEU 17 9.29 +/- 2.24 1.421% * 0.1002% (0.06 0.02 0.02) = 0.043% QG2 VAL 87 - HN THR 96 14.73 +/- 2.02 0.314% * 0.2877% (0.18 0.02 0.02) = 0.027% HB ILE 101 - HN THR 96 12.17 +/- 2.13 0.635% * 0.1183% (0.07 0.02 0.02) = 0.023% QG1 VAL 122 - HN ARG+ 22 16.47 +/- 3.72 0.522% * 0.1364% (0.08 0.02 0.02) = 0.022% QG2 VAL 122 - HN ARG+ 22 16.37 +/- 3.90 0.583% * 0.1114% (0.07 0.02 0.02) = 0.020% QG1 VAL 80 - HN ARG+ 22 14.76 +/- 3.24 0.514% * 0.1248% (0.08 0.02 0.02) = 0.019% QD1 LEU 90 - HN ARG+ 22 12.76 +/- 3.57 0.955% * 0.0624% (0.04 0.02 0.02) = 0.018% QG2 VAL 125 - HN LEU 17 19.79 +/- 4.87 0.186% * 0.2646% (0.16 0.02 0.02) = 0.015% QG2 VAL 105 - HN ARG+ 22 12.01 +/- 2.56 0.560% * 0.0732% (0.05 0.02 0.02) = 0.012% QG2 VAL 125 - HN ARG+ 22 20.15 +/- 5.17 0.236% * 0.1379% (0.09 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 166 (1.12, 8.97, 124.91 ppm): 21 chemical-shift based assignments, quality = 0.434, support = 3.06, residual support = 7.69: QG2 THR 96 - HN THR 96 3.05 +/- 0.80 35.370% * 39.3570% (0.48 3.34 9.32) = 77.194% kept HG LEU 74 - HN THR 96 8.92 +/- 2.78 6.503% * 19.8785% (0.48 1.69 0.32) = 7.168% kept HG LEU 74 - HN LEU 17 8.51 +/- 3.51 6.885% * 15.0953% (0.17 3.68 5.70) = 5.764% kept QB ALA 33 - HN THR 96 9.15 +/- 4.03 14.287% * 5.8161% (0.33 0.72 0.17) = 4.608% kept QB ALA 33 - HN LEU 17 9.06 +/- 2.95 3.301% * 12.1570% (0.11 4.31 6.12) = 2.225% kept HG3 LYS+ 32 - HN LEU 17 10.00 +/- 3.58 9.103% * 3.3970% (0.11 1.20 0.30) = 1.715% kept HG3 LYS+ 32 - HN THR 96 11.65 +/- 4.44 9.913% * 1.9315% (0.33 0.24 0.02) = 1.062% kept HG LEU 74 - HN ARG+ 22 9.54 +/- 2.26 2.600% * 1.5714% (0.09 0.73 0.13) = 0.227% kept QG2 THR 61 - HN THR 96 15.93 +/- 2.99 0.985% * 0.1526% (0.31 0.02 0.02) = 0.008% QG2 THR 96 - HN LEU 17 10.19 +/- 2.97 1.827% * 0.0822% (0.17 0.02 0.02) = 0.008% HD3 LYS+ 111 - HN THR 96 21.74 +/- 6.63 0.478% * 0.1889% (0.38 0.02 0.02) = 0.005% QG2 THR 96 - HN ARG+ 22 12.23 +/- 2.67 1.382% * 0.0428% (0.09 0.02 0.02) = 0.003% QG2 THR 61 - HN ARG+ 22 10.50 +/- 2.62 2.096% * 0.0277% (0.06 0.02 0.02) = 0.003% QG2 THR 79 - HN THR 96 14.41 +/- 3.22 0.604% * 0.0588% (0.12 0.02 0.02) = 0.002% QG2 THR 61 - HN LEU 17 14.01 +/- 3.01 0.654% * 0.0532% (0.11 0.02 0.02) = 0.002% QG2 THR 79 - HN LEU 17 14.72 +/- 4.97 1.438% * 0.0205% (0.04 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN ARG+ 22 13.33 +/- 1.48 0.801% * 0.0294% (0.06 0.02 0.02) = 0.001% QB ALA 33 - HN ARG+ 22 13.91 +/- 1.68 0.707% * 0.0294% (0.06 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN LEU 17 17.59 +/- 3.48 0.257% * 0.0658% (0.13 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN ARG+ 22 18.10 +/- 4.38 0.398% * 0.0343% (0.07 0.02 0.02) = 0.001% QG2 THR 79 - HN ARG+ 22 16.18 +/- 2.26 0.413% * 0.0107% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.69, 8.97, 124.91 ppm): 24 chemical-shift based assignments, quality = 0.433, support = 3.17, residual support = 6.18: QG2 VAL 94 - HN THR 96 4.19 +/- 0.87 15.453% * 29.0034% (0.48 3.49 8.02) = 43.143% kept QD1 ILE 19 - HN THR 96 6.59 +/- 3.27 10.751% * 27.6787% (0.47 3.36 5.85) = 28.645% kept HG12 ILE 19 - HN THR 96 8.45 +/- 3.87 6.260% * 24.9315% (0.48 3.01 5.85) = 15.023% kept HG12 ILE 19 - HN LEU 17 7.03 +/- 2.19 7.786% * 6.5705% (0.17 2.28 1.45) = 4.924% kept QD1 ILE 19 - HN LEU 17 6.39 +/- 2.22 7.345% * 5.7868% (0.16 2.02 1.45) = 4.091% kept QG2 VAL 94 - HN LEU 17 7.24 +/- 3.22 8.956% * 4.3953% (0.17 1.52 1.01) = 3.789% kept QG2 ILE 101 - HN LEU 17 9.61 +/- 3.04 3.039% * 0.4023% (0.05 0.45 0.02) = 0.118% kept QG2 ILE 101 - HN ARG+ 22 8.61 +/- 2.03 3.569% * 0.2836% (0.03 0.61 0.71) = 0.097% QD1 ILE 19 - HN ARG+ 22 8.79 +/- 1.45 2.813% * 0.2970% (0.09 0.20 0.02) = 0.080% HG LEU 67 - HN THR 96 13.38 +/- 3.69 2.349% * 0.1075% (0.31 0.02 0.02) = 0.024% QG2 ILE 101 - HN THR 96 10.09 +/- 2.11 2.757% * 0.0513% (0.15 0.02 0.02) = 0.014% QG2 ILE 48 - HN LEU 17 11.24 +/- 3.29 6.273% * 0.0129% (0.04 0.02 0.02) = 0.008% HG LEU 67 - HN ARG+ 22 10.56 +/- 2.91 4.041% * 0.0195% (0.06 0.02 0.02) = 0.008% QG2 ILE 48 - HN ARG+ 22 6.87 +/- 2.48 9.213% * 0.0067% (0.02 0.02 0.02) = 0.006% HG LEU 67 - HN LEU 17 11.77 +/- 3.97 1.264% * 0.0374% (0.11 0.02 0.02) = 0.005% HG12 ILE 19 - HN ARG+ 22 9.59 +/- 1.42 1.487% * 0.0301% (0.09 0.02 0.02) = 0.004% QG1 VAL 62 - HN LEU 17 14.75 +/- 3.64 1.091% * 0.0374% (0.11 0.02 0.02) = 0.004% QG1 VAL 62 - HN ARG+ 22 11.78 +/- 2.79 1.911% * 0.0195% (0.06 0.02 0.02) = 0.004% QG1 VAL 62 - HN THR 96 16.78 +/- 4.12 0.344% * 0.1075% (0.31 0.02 0.02) = 0.004% HG2 PRO 59 - HN ARG+ 22 13.18 +/- 3.82 1.364% * 0.0183% (0.05 0.02 0.02) = 0.002% QG2 VAL 94 - HN ARG+ 22 10.88 +/- 2.26 0.799% * 0.0302% (0.09 0.02 0.02) = 0.002% HG2 PRO 59 - HN THR 96 20.07 +/- 5.04 0.230% * 0.1007% (0.29 0.02 0.02) = 0.002% HG2 PRO 59 - HN LEU 17 16.95 +/- 5.58 0.484% * 0.0351% (0.10 0.02 0.02) = 0.002% QG2 ILE 48 - HN THR 96 13.87 +/- 2.44 0.419% * 0.0370% (0.11 0.02 0.02) = 0.001% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.02, 8.97, 124.91 ppm): 45 chemical-shift based assignments, quality = 0.271, support = 2.5, residual support = 21.7: HB2 GLU- 18 - HN LEU 17 6.05 +/- 0.64 8.643% * 35.6775% (0.15 3.89 46.90) = 45.738% kept HB2 GLU- 18 - HN THR 96 9.22 +/- 3.43 6.686% * 41.0594% (0.44 1.56 0.60) = 40.717% kept HB3 PRO 31 - HN LEU 17 9.08 +/- 2.86 6.028% * 9.1570% (0.15 1.00 0.02) = 8.187% kept HB3 GLU- 75 - HN THR 96 9.95 +/- 3.40 4.963% * 2.8057% (0.19 0.25 0.02) = 2.065% kept HB3 GLU- 75 - HN LEU 17 11.31 +/- 4.36 2.879% * 1.5389% (0.06 0.40 0.18) = 0.657% kept HB3 PRO 31 - HN THR 96 9.81 +/- 3.24 5.537% * 0.5267% (0.44 0.02 0.02) = 0.433% kept HB2 PRO 112 - HN LEU 17 13.88 +/- 3.88 2.830% * 0.9162% (0.16 0.09 0.02) = 0.385% kept HB3 PRO 112 - HN LEU 17 13.74 +/- 3.63 1.853% * 0.9326% (0.17 0.09 0.02) = 0.256% kept HB VAL 105 - HN THR 96 13.00 +/- 3.73 3.141% * 0.4949% (0.41 0.02 0.02) = 0.231% kept HB3 PRO 112 - HN THR 96 18.52 +/- 5.48 1.974% * 0.5693% (0.48 0.02 0.02) = 0.167% kept HB2 PRO 112 - HN THR 96 18.75 +/- 5.34 1.435% * 0.5593% (0.47 0.02 0.02) = 0.119% kept HB VAL 105 - HN LEU 17 11.47 +/- 3.65 4.012% * 0.1724% (0.14 0.02 0.02) = 0.103% kept HG2 PRO 86 - HN LEU 17 10.40 +/- 3.38 3.316% * 0.1519% (0.13 0.02 0.02) = 0.075% HG2 PRO 116 - HN LEU 17 11.31 +/- 3.30 2.282% * 0.1987% (0.17 0.02 0.02) = 0.067% HG2 PRO 86 - HN THR 96 15.50 +/- 2.78 0.969% * 0.4361% (0.36 0.02 0.02) = 0.063% HB2 LYS+ 44 - HN THR 96 15.09 +/- 3.15 0.781% * 0.5267% (0.44 0.02 0.02) = 0.061% HB3 LYS+ 110 - HN THR 96 19.08 +/- 5.76 1.750% * 0.2346% (0.20 0.02 0.02) = 0.061% HB2 LYS+ 44 - HN LEU 17 13.77 +/- 3.46 1.801% * 0.1834% (0.15 0.02 0.02) = 0.049% HB2 LYS+ 44 - HN ARG+ 22 10.53 +/- 2.61 3.352% * 0.0956% (0.08 0.02 0.02) = 0.048% HG2 PRO 116 - HN THR 96 17.42 +/- 2.85 0.530% * 0.5706% (0.48 0.02 0.02) = 0.045% HB3 PRO 31 - HN ARG+ 22 10.22 +/- 1.88 2.657% * 0.0956% (0.08 0.02 0.02) = 0.038% HB3 GLU- 45 - HN ARG+ 22 10.79 +/- 2.90 3.067% * 0.0752% (0.06 0.02 0.02) = 0.034% HB3 GLU- 107 - HN THR 96 17.97 +/- 4.41 0.687% * 0.3230% (0.27 0.02 0.02) = 0.033% HB3 GLU- 45 - HN LEU 17 14.06 +/- 4.29 1.471% * 0.1443% (0.12 0.02 0.02) = 0.031% HG2 PRO 116 - HN ARG+ 22 11.73 +/- 3.49 1.997% * 0.1036% (0.09 0.02 0.02) = 0.031% HG2 GLU- 64 - HN THR 96 19.95 +/- 3.89 0.361% * 0.5506% (0.46 0.02 0.02) = 0.029% HB3 GLU- 45 - HN THR 96 16.36 +/- 2.12 0.458% * 0.4143% (0.35 0.02 0.02) = 0.028% HB2 GLU- 18 - HN ARG+ 22 11.17 +/- 1.97 1.975% * 0.0956% (0.08 0.02 0.02) = 0.028% HG3 PRO 86 - HN LEU 17 9.89 +/- 3.12 4.114% * 0.0442% (0.04 0.02 0.02) = 0.027% HG2 PRO 86 - HN ARG+ 22 12.22 +/- 2.86 2.107% * 0.0792% (0.07 0.02 0.02) = 0.025% HG2 GLU- 64 - HN ARG+ 22 14.62 +/- 3.10 1.612% * 0.1000% (0.08 0.02 0.02) = 0.024% HB3 LYS+ 110 - HN LEU 17 15.42 +/- 4.40 1.817% * 0.0817% (0.07 0.02 0.02) = 0.022% HB3 GLU- 107 - HN LEU 17 15.54 +/- 4.35 0.962% * 0.1125% (0.09 0.02 0.02) = 0.016% HG2 GLU- 64 - HN LEU 17 18.51 +/- 4.05 0.534% * 0.1918% (0.16 0.02 0.02) = 0.015% HG3 PRO 86 - HN THR 96 15.22 +/- 2.44 0.740% * 0.1270% (0.11 0.02 0.02) = 0.014% HB2 PRO 112 - HN ARG+ 22 13.80 +/- 3.22 0.850% * 0.1015% (0.08 0.02 0.02) = 0.013% HB3 PRO 112 - HN ARG+ 22 13.80 +/- 3.06 0.811% * 0.1034% (0.09 0.02 0.02) = 0.012% HB3 GLU- 75 - HN ARG+ 22 12.31 +/- 2.28 1.680% * 0.0403% (0.03 0.02 0.02) = 0.010% HB VAL 62 - HN ARG+ 22 13.47 +/- 3.33 2.767% * 0.0231% (0.02 0.02 0.02) = 0.009% HB VAL 105 - HN ARG+ 22 14.99 +/- 2.49 0.646% * 0.0899% (0.07 0.02 0.02) = 0.009% HB VAL 62 - HN THR 96 19.43 +/- 4.60 0.440% * 0.1270% (0.11 0.02 0.02) = 0.008% HG3 PRO 86 - HN ARG+ 22 12.17 +/- 2.77 1.685% * 0.0231% (0.02 0.02 0.02) = 0.006% HB VAL 62 - HN LEU 17 16.97 +/- 4.09 0.829% * 0.0442% (0.04 0.02 0.02) = 0.005% HB3 GLU- 107 - HN ARG+ 22 18.49 +/- 4.81 0.463% * 0.0587% (0.05 0.02 0.02) = 0.004% HB3 LYS+ 110 - HN ARG+ 22 16.59 +/- 3.54 0.506% * 0.0426% (0.04 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 169 (7.20, 7.21, 124.79 ppm): 1 diagonal assignment: * HN TRP 51 - HN TRP 51 (0.92) kept Peak 170 (3.69, 7.21, 124.79 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.06, residual support = 10.7: HD2 PRO 52 - HN TRP 51 4.83 +/- 0.27 52.681% * 60.0681% (1.00 3.53 14.07) = 71.687% kept HA ILE 48 - HN TRP 51 6.20 +/- 1.96 37.971% * 32.2134% (0.99 1.89 2.17) = 27.710% kept HA ASN 89 - HN TRP 51 15.50 +/- 4.46 3.504% * 7.1126% (0.70 0.60 0.02) = 0.565% kept HA SER 27 - HN TRP 51 11.09 +/- 1.83 5.098% * 0.2841% (0.83 0.02 0.02) = 0.033% HA LYS+ 81 - HN TRP 51 22.62 +/- 4.44 0.747% * 0.3218% (0.94 0.02 0.02) = 0.005% Distance limit 4.04 A violated in 0 structures by 0.44 A, kept. Peak 171 (3.02, 7.21, 124.79 ppm): 2 chemical-shift based assignments, quality = 0.994, support = 4.73, residual support = 64.2: * O HB2 TRP 51 - HN TRP 51 3.25 +/- 0.49 74.510% * 99.3341% (1.00 10.0 4.74 64.39) = 99.771% kept HA1 GLY 58 - HN TRP 51 7.29 +/- 3.00 25.490% * 0.6659% (0.44 1.0 0.30 0.34) = 0.229% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.33, 7.21, 124.79 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 4.32, residual support = 13.7: * T HN GLU- 50 - HN TRP 51 3.31 +/- 1.00 84.506% * 99.7182% (0.96 10.00 4.32 13.72) = 99.987% kept HN GLY 114 - HN TRP 51 14.07 +/- 5.51 8.429% * 0.0896% (0.86 1.00 0.02 0.02) = 0.009% HN VAL 99 - HN TRP 51 16.18 +/- 2.57 3.441% * 0.0425% (0.41 1.00 0.02 0.02) = 0.002% HN ASN 76 - HN TRP 51 19.77 +/- 3.59 1.234% * 0.0790% (0.76 1.00 0.02 0.02) = 0.001% HN GLU- 109 - HN TRP 51 21.02 +/- 6.43 1.199% * 0.0503% (0.48 1.00 0.02 0.02) = 0.001% HN LYS+ 108 - HN TRP 51 20.94 +/- 5.87 1.191% * 0.0204% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.03 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 4.84, residual support = 64.3: * O HA TRP 51 - HN TRP 51 2.85 +/- 0.07 69.635% * 97.1983% (1.00 10.0 4.84 64.39) = 99.939% kept HA ASN 89 - HN TRP 51 15.50 +/- 4.46 1.018% * 2.1960% (0.75 1.0 0.60 0.02) = 0.033% HA ASN 57 - HN TRP 51 9.57 +/- 2.91 12.525% * 0.0897% (0.92 1.0 0.02 0.02) = 0.017% HA LYS+ 60 - HN TRP 51 10.37 +/- 2.43 3.159% * 0.0812% (0.83 1.0 0.02 0.02) = 0.004% HA2 GLY 26 - HN TRP 51 8.62 +/- 2.00 4.171% * 0.0400% (0.41 1.0 0.02 0.02) = 0.002% HA SER 88 - HN TRP 51 15.38 +/- 4.91 1.372% * 0.0812% (0.83 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HN TRP 51 9.42 +/- 2.18 3.288% * 0.0150% (0.15 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN TRP 51 17.36 +/- 2.79 0.477% * 0.0960% (0.98 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN TRP 51 15.34 +/- 5.50 1.335% * 0.0300% (0.31 1.0 0.02 0.02) = 0.001% HA THR 24 - HN TRP 51 10.88 +/- 2.28 2.369% * 0.0150% (0.15 1.0 0.02 0.02) = 0.001% HA THR 38 - HN TRP 51 17.62 +/- 2.35 0.389% * 0.0706% (0.72 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN TRP 51 19.97 +/- 2.89 0.263% * 0.0872% (0.89 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 174 (2.34, 7.21, 124.79 ppm): 5 chemical-shift based assignments, quality = 0.855, support = 3.54, residual support = 13.3: * HG3 GLU- 50 - HN TRP 51 3.77 +/- 1.06 56.899% * 93.7130% (0.86 3.64 13.72) = 97.118% kept HA1 GLY 58 - HN TRP 51 7.29 +/- 3.00 29.041% * 5.2794% (0.59 0.30 0.34) = 2.793% kept HB2 CYS 121 - HN TRP 51 20.32 +/- 6.91 11.090% * 0.3841% (0.64 0.02 0.02) = 0.078% HB2 TYR 83 - HN TRP 51 20.81 +/- 5.68 0.719% * 0.4754% (0.80 0.02 0.02) = 0.006% HB3 PRO 86 - HN TRP 51 15.48 +/- 4.25 2.251% * 0.1480% (0.25 0.02 0.02) = 0.006% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.47, 7.21, 124.79 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 4.96, residual support = 64.4: * HE3 TRP 51 - HN TRP 51 3.38 +/- 1.18 100.000% *100.0000% (0.37 4.96 64.39) = 100.000% kept Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 176 (3.40, 7.21, 124.79 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.0, residual support = 64.4: O HB3 TRP 51 - HN TRP 51 2.77 +/- 0.49 97.717% * 99.0188% (1.00 10.0 3.00 64.39) = 99.983% kept HA ASN 89 - HN TRP 51 15.50 +/- 4.46 1.712% * 0.9638% (0.33 1.0 0.60 0.02) = 0.017% HA THR 39 - HN TRP 51 16.57 +/- 2.02 0.572% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 48 - HN TRP 51 Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 178 (4.94, 9.47, 124.72 ppm): 3 chemical-shift based assignments, quality = 0.247, support = 3.21, residual support = 30.7: O HA HIS+ 98 - HN HIS+ 98 2.84 +/- 0.09 88.885% * 99.8764% (0.25 10.0 3.21 30.68) = 99.992% kept HA ALA 33 - HN HIS+ 98 11.02 +/- 4.19 8.516% * 0.0618% (0.15 1.0 0.02 0.02) = 0.006% HA GLN 102 - HN HIS+ 98 11.01 +/- 1.97 2.599% * 0.0618% (0.15 1.0 0.02 0.02) = 0.002% Reference assignment not found: HA MET 97 - HN HIS+ 98 Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 179 (2.91, 9.47, 124.72 ppm): 4 chemical-shift based assignments, quality = 0.778, support = 3.31, residual support = 29.7: * O HB2 HIS+ 98 - HN HIS+ 98 2.82 +/- 0.36 53.224% * 94.1641% (0.80 10.0 3.36 30.68) = 95.222% kept HG3 MET 97 - HN HIS+ 98 3.31 +/- 1.03 44.099% * 5.6987% (0.41 1.0 2.36 9.84) = 4.775% kept HE3 LYS+ 60 - HN HIS+ 98 15.53 +/- 4.36 2.163% * 0.0572% (0.48 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN HIS+ 98 17.03 +/- 3.22 0.514% * 0.0800% (0.68 1.0 0.02 0.02) = 0.001% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 180 (1.64, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.905, support = 3.57, residual support = 9.27: * HB3 MET 97 - HN HIS+ 98 3.36 +/- 0.78 55.345% * 68.9329% (0.92 3.77 9.84) = 93.661% kept HB3 ARG+ 22 - HN HIS+ 98 11.06 +/- 3.27 7.861% * 16.9005% (0.96 0.88 1.03) = 3.262% kept HB2 LEU 67 - HN HIS+ 98 10.20 +/- 3.15 14.927% * 4.0690% (0.45 0.46 0.29) = 1.491% kept HB ILE 100 - HN HIS+ 98 8.00 +/- 1.93 6.407% * 6.4034% (0.45 0.72 0.02) = 1.007% kept HG12 ILE 101 - HN HIS+ 98 8.69 +/- 1.87 7.461% * 3.0090% (0.45 0.34 3.43) = 0.551% kept HB3 MET 126 - HN HIS+ 98 23.39 +/-10.33 4.670% * 0.1102% (0.28 0.02 0.02) = 0.013% HG LEU 23 - HN HIS+ 98 13.71 +/- 2.83 1.681% * 0.2086% (0.52 0.02 0.02) = 0.009% HG3 ARG+ 84 - HN HIS+ 98 15.28 +/- 3.74 0.782% * 0.2879% (0.72 0.02 0.02) = 0.006% HG3 LYS+ 78 - HN HIS+ 98 15.85 +/- 3.10 0.866% * 0.0785% (0.20 0.02 0.02) = 0.002% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 181 (8.87, 9.47, 124.72 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 0.02, residual support = 4.06: * T HN ILE 68 - HN HIS+ 98 8.72 +/- 2.30 67.388% * 92.8709% (0.94 10.00 0.02 4.21) = 96.418% kept HN ASP- 36 - HN HIS+ 98 15.34 +/- 4.46 32.612% * 7.1291% (0.72 1.00 0.02 0.02) = 3.582% kept Distance limit 5.45 A violated in 16 structures by 2.94 A, eliminated. Peak unassigned. Peak 182 (3.13, 9.47, 124.72 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 3.49, residual support = 30.7: * O HB3 HIS+ 98 - HN HIS+ 98 2.88 +/- 0.63 88.263% * 99.3471% (0.76 10.0 3.49 30.68) = 99.987% kept HE3 LYS+ 108 - HN HIS+ 98 23.60 +/- 5.22 3.526% * 0.1297% (0.99 1.0 0.02 0.02) = 0.005% HE3 LYS+ 72 - HN HIS+ 98 12.30 +/- 2.54 2.381% * 0.1288% (0.99 1.0 0.02 0.02) = 0.003% HE3 LYS+ 117 - HN HIS+ 98 20.03 +/- 4.88 0.901% * 0.1297% (0.99 1.0 0.02 0.02) = 0.001% HE3 LYS+ 81 - HN HIS+ 98 18.79 +/- 4.64 0.936% * 0.1230% (0.94 1.0 0.02 0.02) = 0.001% HD3 PRO 35 - HN HIS+ 98 13.64 +/- 3.85 2.283% * 0.0443% (0.34 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN HIS+ 98 17.03 +/- 3.22 1.213% * 0.0340% (0.26 1.0 0.02 0.02) = 0.000% HD2 ARG+ 53 - HN HIS+ 98 20.73 +/- 3.75 0.497% * 0.0633% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.80, 9.47, 124.72 ppm): 6 chemical-shift based assignments, quality = 0.484, support = 2.26, residual support = 9.84: O HA MET 97 - HN HIS+ 98 2.61 +/- 0.30 95.680% * 99.5631% (0.48 10.0 2.26 9.84) = 99.997% kept HA LYS+ 113 - HN HIS+ 98 16.90 +/- 3.71 1.020% * 0.1076% (0.52 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN HIS+ 98 19.54 +/- 3.60 0.406% * 0.1774% (0.86 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN HIS+ 98 17.28 +/- 4.42 1.040% * 0.0631% (0.31 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN HIS+ 98 12.80 +/- 1.88 1.111% * 0.0482% (0.23 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HN HIS+ 98 16.75 +/- 3.69 0.743% * 0.0405% (0.20 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA HIS+ 98 - HN HIS+ 98 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 184 (0.70, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.786, support = 0.875, residual support = 2.02: QD1 ILE 19 - HN HIS+ 98 6.46 +/- 3.02 23.751% * 24.3595% (0.86 0.74 2.06) = 35.930% kept HG12 ILE 19 - HN HIS+ 98 8.04 +/- 3.51 13.406% * 35.5743% (0.76 1.23 2.06) = 29.616% kept QG2 ILE 101 - HN HIS+ 98 7.98 +/- 1.61 13.504% * 23.2674% (0.68 0.90 3.43) = 19.512% kept QG2 VAL 94 - HN HIS+ 98 6.98 +/- 0.99 15.516% * 14.5862% (0.80 0.48 0.02) = 14.055% kept HG LEU 67 - HN HIS+ 98 10.80 +/- 3.68 11.312% * 0.7287% (0.96 0.02 0.29) = 0.512% kept QG2 ILE 48 - HN HIS+ 98 10.86 +/- 1.92 5.144% * 0.4275% (0.56 0.02 0.02) = 0.137% kept HG2 PRO 59 - HN HIS+ 98 17.51 +/- 4.24 1.860% * 0.7142% (0.94 0.02 0.02) = 0.083% QG1 VAL 62 - HN HIS+ 98 14.03 +/- 4.13 6.098% * 0.2099% (0.28 0.02 0.02) = 0.079% QG2 VAL 40 - HN HIS+ 98 11.36 +/- 3.75 9.410% * 0.1322% (0.17 0.02 0.02) = 0.077% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Peak 186 (3.91, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.7, support = 2.75, residual support = 9.29: O HA THR 96 - HN THR 96 2.79 +/- 0.11 27.704% * 58.3065% (0.80 10.0 2.50 9.32) = 64.538% kept * O HB THR 96 - HN THR 96 3.00 +/- 0.31 23.122% * 37.7188% (0.52 10.0 3.23 9.32) = 34.845% kept HA LEU 74 - HN THR 96 8.97 +/- 3.51 12.227% * 0.7810% (0.45 1.0 0.47 0.32) = 0.382% kept HA ASN 89 - HN LEU 17 7.88 +/- 3.36 6.988% * 0.6498% (0.06 1.0 3.15 17.51) = 0.181% kept HA ASN 89 - HN THR 96 11.80 +/- 2.13 0.479% * 2.2991% (0.76 1.0 0.83 0.02) = 0.044% HB3 CYS 121 - HN THR 96 19.94 +/- 7.54 3.107% * 0.0261% (0.36 1.0 0.02 0.02) = 0.003% HB2 SER 77 - HN THR 96 13.99 +/- 3.95 0.844% * 0.0578% (0.79 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HN THR 96 13.55 +/- 3.92 1.165% * 0.0296% (0.41 1.0 0.02 0.02) = 0.001% HA LEU 74 - HN LEU 17 9.26 +/- 4.26 8.510% * 0.0025% (0.03 1.0 0.02 5.70) = 0.001% HA LYS+ 44 - HN THR 96 14.38 +/- 2.96 0.281% * 0.0492% (0.68 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN THR 96 20.86 +/- 7.08 0.452% * 0.0199% (0.27 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LEU 17 13.70 +/- 3.71 4.668% * 0.0012% (0.02 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN THR 96 14.63 +/- 2.65 0.472% * 0.0115% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 17 12.47 +/- 3.74 1.356% * 0.0037% (0.05 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN LEU 17 10.22 +/- 3.54 4.231% * 0.0009% (0.01 1.0 0.02 0.02) = 0.000% HA THR 96 - HN LEU 17 11.65 +/- 3.61 0.801% * 0.0044% (0.06 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN THR 96 17.48 +/- 3.41 0.187% * 0.0157% (0.22 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN LEU 17 15.42 +/- 5.46 0.488% * 0.0043% (0.06 1.0 0.02 0.02) = 0.000% HB THR 96 - HN LEU 17 11.77 +/- 3.28 0.662% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN LEU 17 14.79 +/- 5.39 0.582% * 0.0022% (0.03 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 96 17.77 +/- 2.49 0.133% * 0.0090% (0.12 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 17 16.18 +/- 4.43 0.515% * 0.0020% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 17 17.33 +/- 4.49 0.445% * 0.0015% (0.02 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN LEU 17 11.71 +/- 2.98 0.581% * 0.0007% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.93, 8.93, 124.84 ppm): 1 diagonal assignment: * HN THR 96 - HN THR 96 (0.64) kept Peak 188 (1.08, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.786, support = 4.37, residual support = 14.3: * QG2 THR 95 - HN THR 96 3.02 +/- 0.79 59.797% * 70.0876% (0.79 4.56 15.26) = 92.895% kept HG LEU 74 - HN THR 96 8.92 +/- 2.78 10.734% * 25.4774% (0.78 1.69 0.32) = 6.061% kept HG LEU 74 - HN LEU 17 8.51 +/- 3.51 11.179% * 4.1570% (0.06 3.68 5.70) = 1.030% kept QG2 THR 95 - HN LEU 17 10.29 +/- 4.39 11.928% * 0.0230% (0.06 0.02 0.02) = 0.006% QG2 THR 79 - HN THR 96 14.41 +/- 3.22 1.295% * 0.1757% (0.45 0.02 0.02) = 0.005% QG2 THR 61 - HN THR 96 15.93 +/- 2.99 1.278% * 0.0614% (0.16 0.02 0.02) = 0.002% QG2 THR 79 - HN LEU 17 14.72 +/- 4.97 2.387% * 0.0132% (0.03 0.02 0.02) = 0.001% QG2 THR 61 - HN LEU 17 14.01 +/- 3.01 1.401% * 0.0046% (0.01 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.87, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 3.8, residual support = 15.2: * O HA THR 95 - HN THR 96 2.37 +/- 0.23 66.363% * 93.5118% (0.80 10.0 3.81 15.26) = 99.534% kept HA ILE 19 - HN THR 96 8.56 +/- 3.27 4.776% * 5.4779% (0.64 1.0 1.46 5.85) = 0.420% kept HA ASN 89 - HN LEU 17 7.88 +/- 3.36 9.076% * 0.2031% (0.01 1.0 3.15 17.51) = 0.030% HA ASN 89 - HN THR 96 11.80 +/- 2.13 0.688% * 0.7187% (0.15 1.0 0.83 0.02) = 0.008% HA SER 69 - HN THR 96 10.06 +/- 3.74 7.232% * 0.0529% (0.45 1.0 0.02 0.02) = 0.006% HA SER 69 - HN LEU 17 10.03 +/- 3.50 4.304% * 0.0229% (0.03 1.0 0.12 0.02) = 0.002% HA ILE 19 - HN LEU 17 6.62 +/- 1.50 4.915% * 0.0056% (0.05 1.0 0.02 1.45) = 0.000% HA THR 95 - HN LEU 17 11.18 +/- 4.35 2.647% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 190 (0.71, 8.93, 124.84 ppm): 18 chemical-shift based assignments, quality = 0.364, support = 3.29, residual support = 6.68: * QG2 VAL 94 - HN THR 96 4.19 +/- 0.87 18.286% * 31.4211% (0.36 3.49 8.02) = 47.733% kept QD1 ILE 19 - HN THR 96 6.59 +/- 3.27 11.424% * 35.5030% (0.42 3.36 5.85) = 33.695% kept HG12 ILE 19 - HN THR 96 8.45 +/- 3.87 6.985% * 24.8226% (0.33 3.01 5.85) = 14.403% kept QD1 ILE 19 - HN LEU 17 6.39 +/- 2.22 8.778% * 1.5949% (0.03 2.02 1.45) = 1.163% kept HG12 ILE 19 - HN LEU 17 7.03 +/- 2.19 8.342% * 1.4056% (0.02 2.28 1.45) = 0.974% kept QD1 ILE 68 - HN THR 96 7.17 +/- 2.42 5.956% * 1.5328% (0.20 0.31 0.02) = 0.758% kept QG2 VAL 94 - HN LEU 17 7.24 +/- 3.22 7.115% * 1.0231% (0.03 1.52 1.01) = 0.605% kept QD1 ILE 68 - HN LEU 17 6.39 +/- 2.96 14.034% * 0.2518% (0.01 0.67 0.02) = 0.294% kept QG2 ILE 101 - HN LEU 17 9.61 +/- 3.04 3.539% * 0.6530% (0.06 0.45 0.02) = 0.192% kept QG2 ILE 101 - HN THR 96 10.09 +/- 2.11 3.099% * 0.3873% (0.77 0.02 0.02) = 0.100% QG2 VAL 40 - HN THR 96 12.50 +/- 3.26 1.398% * 0.1799% (0.36 0.02 0.02) = 0.021% HG LEU 67 - HN THR 96 13.38 +/- 3.69 0.653% * 0.3797% (0.76 0.02 0.02) = 0.021% QG2 ILE 48 - HN LEU 17 11.24 +/- 3.29 7.116% * 0.0269% (0.05 0.02 0.02) = 0.016% QG2 ILE 48 - HN THR 96 13.87 +/- 2.44 0.421% * 0.3600% (0.72 0.02 0.02) = 0.013% HG2 PRO 59 - HN THR 96 20.07 +/- 5.04 0.257% * 0.3873% (0.77 0.02 0.02) = 0.008% HG LEU 67 - HN LEU 17 11.77 +/- 3.97 0.930% * 0.0284% (0.06 0.02 0.02) = 0.002% QG2 VAL 40 - HN LEU 17 12.10 +/- 3.21 1.264% * 0.0135% (0.03 0.02 0.02) = 0.001% HG2 PRO 59 - HN LEU 17 16.95 +/- 5.58 0.401% * 0.0290% (0.06 0.02 0.02) = 0.001% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.65, 8.93, 124.84 ppm): 18 chemical-shift based assignments, quality = 0.762, support = 2.82, residual support = 4.13: * HB3 MET 97 - HN THR 96 5.86 +/- 0.68 20.147% * 94.8641% (0.77 2.86 4.17) = 98.474% kept HG3 ARG+ 84 - HN LEU 17 12.42 +/- 4.91 8.886% * 1.7721% (0.05 0.86 3.26) = 0.811% kept HB3 MET 97 - HN LEU 17 10.31 +/- 4.34 10.888% * 0.3425% (0.06 0.14 0.02) = 0.192% kept HB2 LEU 67 - HN LEU 17 11.52 +/- 3.79 7.916% * 0.2286% (0.02 0.24 0.02) = 0.093% HB3 MET 126 - HN THR 96 23.94 +/-10.02 7.651% * 0.2345% (0.27 0.02 0.02) = 0.092% HB2 LEU 67 - HN THR 96 12.75 +/- 3.55 5.426% * 0.2580% (0.30 0.02 0.02) = 0.072% HG12 ILE 101 - HN THR 96 10.94 +/- 2.62 5.135% * 0.2580% (0.30 0.02 0.02) = 0.068% HB ILE 100 - HN THR 96 12.24 +/- 2.73 4.556% * 0.2580% (0.30 0.02 0.02) = 0.061% HG3 ARG+ 84 - HN THR 96 15.35 +/- 3.51 1.558% * 0.5504% (0.64 0.02 0.02) = 0.044% HB3 ARG+ 22 - HN THR 96 15.56 +/- 2.29 1.114% * 0.6813% (0.79 0.02 0.02) = 0.039% HG LEU 23 - HN THR 96 17.37 +/- 2.61 0.840% * 0.3082% (0.36 0.02 0.02) = 0.013% HG3 LYS+ 78 - HN THR 96 16.30 +/- 4.08 1.907% * 0.1061% (0.12 0.02 0.02) = 0.010% HG12 ILE 101 - HN LEU 17 10.68 +/- 3.55 7.412% * 0.0193% (0.02 0.02 0.02) = 0.007% HB3 ARG+ 22 - HN LEU 17 12.37 +/- 2.64 2.751% * 0.0510% (0.06 0.02 0.02) = 0.007% HG LEU 23 - HN LEU 17 12.56 +/- 3.59 5.285% * 0.0231% (0.03 0.02 0.02) = 0.006% HB ILE 100 - HN LEU 17 11.68 +/- 4.09 5.896% * 0.0193% (0.02 0.02 0.02) = 0.006% HB3 MET 126 - HN LEU 17 22.22 +/- 6.83 1.167% * 0.0175% (0.02 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN LEU 17 16.59 +/- 4.47 1.462% * 0.0079% (0.01 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.23 A, kept. Peak 192 (8.48, 8.96, 124.52 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 7.2, residual support = 46.5: * HN GLU- 18 - HN LEU 17 4.18 +/- 0.40 60.368% * 92.7726% (0.90 7.26 46.90) = 99.165% kept HN GLU- 18 - HN THR 96 9.81 +/- 2.63 8.920% * 3.4537% (0.18 1.37 0.60) = 0.545% kept HN LYS+ 113 - HN LEU 17 13.15 +/- 3.45 3.966% * 3.3851% (0.31 0.78 0.10) = 0.238% kept HN GLY 92 - HN LEU 17 10.51 +/- 3.61 11.568% * 0.1857% (0.66 0.02 0.02) = 0.038% HN GLU- 107 - HN LEU 17 14.11 +/- 4.10 4.027% * 0.1245% (0.44 0.02 0.02) = 0.009% HN GLY 92 - HN THR 96 10.55 +/- 1.20 4.213% * 0.0367% (0.13 0.02 0.02) = 0.003% HN GLU- 107 - HN THR 96 16.46 +/- 3.81 3.152% * 0.0246% (0.09 0.02 0.02) = 0.001% HN LYS+ 113 - HN THR 96 18.34 +/- 4.49 3.785% * 0.0172% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 193 (4.21, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 194 (8.21, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 195 (1.34, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 196 (4.78, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 10 chemical-shift based assignments, quality = 0.676, support = 5.64, residual support = 44.7: * O HA LEU 17 - HN GLU- 18 2.42 +/- 0.28 59.679% * 80.7381% (0.70 10.0 5.64 46.90) = 93.156% kept HA ASN 89 - HN GLU- 18 6.66 +/- 2.92 20.158% * 15.5209% (0.44 1.0 6.08 16.25) = 6.049% kept HA VAL 73 - HN GLU- 18 7.99 +/- 2.94 13.764% * 2.8948% (0.19 1.0 2.65 0.17) = 0.770% kept HA ASN 89 - HN GLU- 107 9.34 +/- 1.84 1.868% * 0.6410% (0.10 1.0 1.12 0.18) = 0.023% HA LYS+ 78 - HN GLU- 18 16.63 +/- 3.65 0.525% * 0.0711% (0.61 1.0 0.02 0.02) = 0.001% HA THR 79 - HN GLU- 18 16.21 +/- 4.01 0.398% * 0.0777% (0.67 1.0 0.02 0.02) = 0.001% HA THR 79 - HN GLU- 107 16.00 +/- 4.97 0.765% * 0.0174% (0.15 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN GLU- 107 13.55 +/- 3.72 0.722% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 107 12.57 +/- 3.27 1.786% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 107 17.09 +/- 4.54 0.335% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.74, 8.49, 124.44 ppm): 8 chemical-shift based assignments, quality = 0.538, support = 1.03, residual support = 3.04: HB VAL 94 - HN GLU- 18 7.52 +/- 2.47 28.111% * 52.1284% (0.45 1.27 4.62) = 64.582% kept HB3 GLU- 50 - HN GLU- 18 13.11 +/- 5.12 18.141% * 41.1234% (0.72 0.63 0.18) = 32.878% kept HB ILE 48 - HN GLU- 18 12.48 +/- 2.96 7.726% * 3.4010% (0.36 0.10 0.02) = 1.158% kept HB2 ARG+ 84 - HN GLU- 18 12.47 +/- 3.46 9.792% * 2.5818% (0.36 0.08 0.02) = 1.114% kept HB2 ARG+ 84 - HN GLU- 107 12.03 +/- 5.29 19.157% * 0.1454% (0.08 0.02 0.02) = 0.123% kept HB VAL 94 - HN GLU- 107 12.08 +/- 2.68 13.905% * 0.1836% (0.10 0.02 0.02) = 0.113% kept HB3 GLU- 50 - HN GLU- 107 20.59 +/- 5.57 1.830% * 0.2909% (0.16 0.02 0.02) = 0.023% HB ILE 48 - HN GLU- 107 21.11 +/- 3.45 1.339% * 0.1454% (0.08 0.02 0.02) = 0.009% Distance limit 4.85 A violated in 6 structures by 1.00 A, kept. Peak 201 (0.91, 8.49, 124.44 ppm): 24 chemical-shift based assignments, quality = 0.415, support = 3.6, residual support = 22.9: * QD1 LEU 17 - HN GLU- 18 3.93 +/- 1.11 15.791% * 24.8181% (0.27 4.40 46.90) = 41.293% kept HG LEU 74 - HN GLU- 18 7.24 +/- 2.66 8.559% * 41.8968% (0.48 4.27 9.11) = 37.785% kept HG13 ILE 68 - HN GLU- 18 6.90 +/- 2.07 6.436% * 14.2371% (0.72 0.96 0.33) = 9.654% kept QG2 VAL 73 - HN GLU- 18 8.03 +/- 2.50 5.003% * 9.1168% (0.70 0.64 0.17) = 4.806% kept QG2 VAL 105 - HN GLU- 107 5.25 +/- 0.99 8.837% * 2.8750% (0.13 1.07 0.02) = 2.677% kept QG1 VAL 47 - HN GLU- 18 10.79 +/- 3.10 5.254% * 3.5714% (0.61 0.28 0.02) = 1.977% kept QG1 VAL 105 - HN GLU- 107 4.50 +/- 0.73 10.768% * 0.8868% (0.06 0.78 0.02) = 1.006% kept QG2 VAL 105 - HN GLU- 18 8.32 +/- 2.48 4.417% * 0.9851% (0.58 0.08 0.02) = 0.459% kept QG2 VAL 87 - HN GLU- 18 9.07 +/- 2.50 2.515% * 0.2866% (0.70 0.02 0.02) = 0.076% QD1 LEU 67 - HN GLU- 18 9.63 +/- 2.79 2.481% * 0.2760% (0.67 0.02 0.02) = 0.072% QG1 VAL 80 - HN GLU- 18 12.66 +/- 3.97 3.378% * 0.1127% (0.27 0.02 0.02) = 0.040% QG2 VAL 87 - HN GLU- 107 10.71 +/- 2.83 4.881% * 0.0642% (0.16 0.02 0.02) = 0.033% QG2 VAL 99 - HN GLU- 18 10.63 +/- 2.23 0.963% * 0.2760% (0.67 0.02 0.02) = 0.028% QG2 VAL 73 - HN GLU- 107 10.40 +/- 3.13 3.757% * 0.0642% (0.16 0.02 0.02) = 0.025% QG1 VAL 105 - HN GLU- 18 9.84 +/- 2.55 2.153% * 0.1020% (0.25 0.02 0.02) = 0.023% QG1 VAL 80 - HN GLU- 107 12.10 +/- 4.47 7.815% * 0.0253% (0.06 0.02 0.02) = 0.021% QG1 VAL 122 - HN GLU- 107 13.60 +/- 5.51 2.966% * 0.0165% (0.04 0.02 0.02) = 0.005% QG1 VAL 122 - HN GLU- 18 14.08 +/- 4.92 0.659% * 0.0736% (0.18 0.02 0.02) = 0.005% QD1 LEU 17 - HN GLU- 107 10.98 +/- 3.12 1.740% * 0.0253% (0.06 0.02 0.02) = 0.005% HG13 ILE 68 - HN GLU- 107 16.18 +/- 2.95 0.338% * 0.0664% (0.16 0.02 0.02) = 0.002% HG LEU 74 - HN GLU- 107 13.37 +/- 2.81 0.498% * 0.0439% (0.11 0.02 0.02) = 0.002% QD1 LEU 67 - HN GLU- 107 16.77 +/- 3.69 0.343% * 0.0618% (0.15 0.02 0.02) = 0.002% QG2 VAL 99 - HN GLU- 107 15.51 +/- 1.93 0.243% * 0.0618% (0.15 0.02 0.02) = 0.002% QG1 VAL 47 - HN GLU- 107 18.27 +/- 3.12 0.207% * 0.0566% (0.14 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.99, 8.49, 124.44 ppm): 20 chemical-shift based assignments, quality = 0.248, support = 5.85, residual support = 47.9: * O HB2 GLU- 18 - HN GLU- 18 3.40 +/- 0.54 29.894% * 84.8900% (0.25 10.0 6.05 50.07) = 95.352% kept HB2 LYS+ 108 - HN GLU- 107 5.47 +/- 0.73 8.903% * 8.4164% (0.18 1.0 2.74 6.78) = 2.815% kept HG3 PRO 104 - HN GLU- 18 7.01 +/- 2.64 12.940% * 2.3099% (0.52 1.0 0.26 0.75) = 1.123% kept HB3 GLU- 75 - HN GLU- 18 10.34 +/- 3.54 8.443% * 0.9535% (0.14 1.0 0.40 0.02) = 0.302% kept HB VAL 105 - HN GLU- 107 6.58 +/- 0.78 5.163% * 0.8878% (0.07 1.0 0.77 0.02) = 0.172% kept HB3 GLU- 109 - HN GLU- 107 6.91 +/- 1.59 5.532% * 0.4559% (0.04 1.0 0.75 0.14) = 0.095% HG3 PRO 104 - HN GLU- 107 9.73 +/- 1.43 1.842% * 1.2661% (0.12 1.0 0.64 0.02) = 0.088% HG2 PRO 86 - HN GLU- 18 9.66 +/- 2.27 3.642% * 0.1339% (0.39 1.0 0.02 0.02) = 0.018% HG2 PRO 86 - HN GLU- 107 10.44 +/- 3.96 9.075% * 0.0300% (0.09 1.0 0.02 0.02) = 0.010% HB VAL 105 - HN GLU- 18 10.55 +/- 3.03 2.381% * 0.1032% (0.30 1.0 0.02 0.02) = 0.009% HB2 LYS+ 108 - HN GLU- 18 16.53 +/- 4.00 0.449% * 0.2744% (0.80 1.0 0.02 0.02) = 0.005% HG2 PRO 116 - HN GLU- 18 10.84 +/- 2.66 1.885% * 0.0424% (0.12 1.0 0.02 0.02) = 0.003% HB VAL 122 - HN GLU- 18 16.03 +/- 5.56 1.385% * 0.0482% (0.14 1.0 0.02 0.02) = 0.003% HB VAL 122 - HN GLU- 107 15.46 +/- 6.61 3.006% * 0.0108% (0.03 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 107 12.63 +/- 3.94 2.690% * 0.0095% (0.03 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN GLU- 18 15.57 +/- 2.77 0.421% * 0.0544% (0.16 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 18 17.96 +/- 2.76 0.284% * 0.0686% (0.20 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 107 14.47 +/- 3.55 1.250% * 0.0106% (0.03 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 14.00 +/- 2.86 0.674% * 0.0190% (0.06 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 24.78 +/- 5.23 0.143% * 0.0154% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.58, 8.49, 124.44 ppm): 22 chemical-shift based assignments, quality = 0.523, support = 5.69, residual support = 36.7: HG LEU 17 - HN GLU- 18 4.10 +/- 0.78 22.525% * 47.2648% (0.61 6.13 46.90) = 51.130% kept * HB3 LEU 17 - HN GLU- 18 3.73 +/- 0.77 28.539% * 17.8751% (0.22 6.37 46.90) = 24.500% kept HB ILE 19 - HN GLU- 18 5.46 +/- 1.15 15.093% * 33.2560% (0.64 4.12 5.03) = 24.106% kept HB3 LEU 90 - HN GLU- 18 9.62 +/- 3.39 4.971% * 0.6949% (0.22 0.25 0.02) = 0.166% kept HB3 LYS+ 32 - HN GLU- 18 9.39 +/- 3.01 6.084% * 0.1751% (0.70 0.02 0.70) = 0.051% HD3 LYS+ 32 - HN GLU- 18 9.88 +/- 2.85 4.308% * 0.0757% (0.30 0.02 0.70) = 0.016% HG3 LYS+ 60 - HN GLU- 18 16.27 +/- 4.64 1.071% * 0.1686% (0.67 0.02 0.02) = 0.009% HG13 ILE 29 - HN GLU- 18 9.95 +/- 3.50 4.386% * 0.0399% (0.16 0.02 0.02) = 0.008% HD3 LYS+ 60 - HN GLU- 18 15.65 +/- 3.92 0.736% * 0.1386% (0.55 0.02 0.02) = 0.005% HB3 LEU 90 - HN GLU- 107 11.13 +/- 3.55 3.357% * 0.0126% (0.05 0.02 0.02) = 0.002% HG LEU 17 - HN GLU- 107 13.63 +/- 3.35 0.919% * 0.0346% (0.14 0.02 0.02) = 0.002% HG3 LYS+ 110 - HN GLU- 18 14.96 +/- 3.34 0.619% * 0.0353% (0.14 0.02 0.02) = 0.001% HB ILE 19 - HN GLU- 107 16.04 +/- 3.19 0.584% * 0.0362% (0.14 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN GLU- 18 15.09 +/- 3.41 0.587% * 0.0311% (0.12 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN GLU- 107 9.55 +/- 1.69 2.009% * 0.0079% (0.03 0.02 0.02) = 0.001% HB3 LEU 17 - HN GLU- 107 13.58 +/- 4.05 1.041% * 0.0126% (0.05 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN GLU- 107 9.68 +/- 1.47 1.806% * 0.0070% (0.03 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN GLU- 107 19.15 +/- 4.42 0.275% * 0.0392% (0.16 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN GLU- 107 23.22 +/- 7.06 0.257% * 0.0378% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 107 22.85 +/- 6.23 0.215% * 0.0311% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 107 19.64 +/- 4.48 0.246% * 0.0170% (0.07 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 107 18.02 +/- 3.59 0.371% * 0.0089% (0.04 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.34, 8.49, 124.44 ppm): 14 chemical-shift based assignments, quality = 0.685, support = 5.8, residual support = 36.8: * HB2 LEU 17 - HN GLU- 18 3.61 +/- 0.81 25.890% * 56.5092% (0.77 6.58 46.90) = 74.743% kept HG LEU 74 - HN GLU- 18 7.24 +/- 2.66 11.473% * 23.0121% (0.49 4.27 9.11) = 13.488% kept HG13 ILE 19 - HN GLU- 18 6.10 +/- 1.29 10.846% * 14.1926% (0.39 3.28 5.03) = 7.864% kept QB ALA 103 - HN GLU- 18 5.73 +/- 2.55 19.312% * 3.4434% (0.22 1.39 2.98) = 3.397% kept HG3 LYS+ 20 - HN GLU- 18 8.44 +/- 1.46 3.536% * 2.5608% (0.61 0.38 0.02) = 0.463% kept QB ALA 91 - HN GLU- 18 7.28 +/- 2.66 11.259% * 0.0495% (0.22 0.02 0.02) = 0.028% HG3 ARG+ 22 - HN GLU- 18 12.76 +/- 2.36 1.276% * 0.0798% (0.36 0.02 0.02) = 0.005% QB ALA 91 - HN GLU- 107 8.41 +/- 2.73 8.664% * 0.0111% (0.05 0.02 0.02) = 0.005% QB ALA 103 - HN GLU- 107 7.47 +/- 2.00 5.438% * 0.0111% (0.05 0.02 0.02) = 0.003% HB2 LEU 17 - HN GLU- 107 13.67 +/- 3.90 0.778% * 0.0385% (0.17 0.02 0.02) = 0.002% HG LEU 74 - HN GLU- 107 13.37 +/- 2.81 0.592% * 0.0241% (0.11 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN GLU- 107 16.72 +/- 2.80 0.312% * 0.0305% (0.14 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 107 16.26 +/- 3.16 0.353% * 0.0194% (0.09 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 107 18.60 +/- 3.86 0.269% * 0.0179% (0.08 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.70, 8.49, 124.44 ppm): 20 chemical-shift based assignments, quality = 0.513, support = 3.34, residual support = 4.69: QD1 ILE 19 - HN GLU- 18 5.44 +/- 1.30 17.788% * 34.8389% (0.55 3.74 5.03) = 42.676% kept QG2 VAL 94 - HN GLU- 18 6.01 +/- 2.32 18.333% * 25.4459% (0.49 3.09 4.62) = 32.125% kept HG12 ILE 19 - HN GLU- 18 5.90 +/- 1.23 10.306% * 27.9193% (0.45 3.64 5.03) = 19.814% kept QG2 ILE 101 - HN GLU- 18 8.52 +/- 2.71 6.569% * 8.8237% (0.70 0.75 1.53) = 3.992% kept QD1 ILE 68 - HN GLU- 18 5.75 +/- 2.02 15.418% * 0.8476% (0.12 0.41 0.33) = 0.900% kept QG2 ILE 48 - HN GLU- 18 10.65 +/- 2.53 4.693% * 1.0861% (0.61 0.10 0.02) = 0.351% kept HG LEU 67 - HN GLU- 18 11.35 +/- 2.71 2.186% * 0.2707% (0.80 0.02 0.02) = 0.041% HG2 PRO 59 - HN GLU- 18 15.96 +/- 5.14 2.026% * 0.2713% (0.80 0.02 0.02) = 0.038% QG2 VAL 94 - HN GLU- 107 10.39 +/- 2.44 6.884% * 0.0369% (0.11 0.02 0.02) = 0.017% QG2 ILE 101 - HN GLU- 107 11.45 +/- 2.40 4.113% * 0.0527% (0.16 0.02 0.02) = 0.015% QG2 VAL 40 - HN GLU- 18 11.85 +/- 2.22 1.926% * 0.0837% (0.25 0.02 0.02) = 0.011% QG1 VAL 62 - HN GLU- 18 14.59 +/- 3.09 1.520% * 0.0419% (0.12 0.02 0.02) = 0.004% QD1 ILE 19 - HN GLU- 107 13.89 +/- 3.05 1.394% * 0.0417% (0.12 0.02 0.02) = 0.004% HG LEU 67 - HN GLU- 107 19.72 +/- 4.10 0.917% * 0.0606% (0.18 0.02 0.02) = 0.004% HG2 PRO 59 - HN GLU- 107 22.84 +/- 6.37 0.493% * 0.0608% (0.18 0.02 0.02) = 0.002% QD1 ILE 68 - HN GLU- 107 13.58 +/- 2.88 3.116% * 0.0094% (0.03 0.02 0.02) = 0.002% HG12 ILE 19 - HN GLU- 107 15.98 +/- 2.95 0.733% * 0.0344% (0.10 0.02 0.02) = 0.002% QG2 ILE 48 - HN GLU- 107 17.88 +/- 3.20 0.520% * 0.0464% (0.14 0.02 0.02) = 0.002% QG2 VAL 40 - HN GLU- 107 18.91 +/- 4.18 0.766% * 0.0188% (0.06 0.02 0.02) = 0.001% QG1 VAL 62 - HN GLU- 107 20.53 +/- 3.87 0.300% * 0.0094% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 207 (4.69, 8.96, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.336, support = 2.89, residual support = 15.9: HA ASN 89 - HN LEU 17 7.88 +/- 3.36 21.745% * 79.5475% (0.32 3.15 17.51) = 90.928% kept HA TYR 83 - HN LEU 17 12.91 +/- 4.71 10.173% * 10.5757% (0.55 0.25 0.02) = 5.655% kept HA ASN 89 - HN THR 96 11.80 +/- 2.13 5.759% * 4.4115% (0.07 0.83 0.02) = 1.336% kept HA2 GLY 30 - HN THR 96 11.88 +/- 3.96 10.592% * 1.0866% (0.04 0.37 0.02) = 0.605% kept HA ASN 119 - HN LEU 17 15.47 +/- 4.15 8.185% * 1.3644% (0.87 0.02 0.02) = 0.587% kept HA THR 61 - HN LEU 17 15.52 +/- 3.97 5.874% * 1.4106% (0.90 0.02 0.02) = 0.436% kept HA2 GLY 30 - HN LEU 17 9.59 +/- 3.09 14.813% * 0.2798% (0.18 0.02 0.02) = 0.218% kept HA ASP- 36 - HN LEU 17 14.64 +/- 4.60 8.225% * 0.2476% (0.16 0.02 0.02) = 0.107% kept HA TYR 83 - HN THR 96 14.91 +/- 3.82 4.388% * 0.1796% (0.11 0.02 0.02) = 0.041% HA LYS+ 120 - HN LEU 17 16.07 +/- 4.30 2.702% * 0.2181% (0.14 0.02 0.02) = 0.031% HA ASN 119 - HN THR 96 20.55 +/- 5.02 1.488% * 0.2857% (0.18 0.02 0.02) = 0.022% HA THR 61 - HN THR 96 18.70 +/- 3.33 1.375% * 0.2954% (0.19 0.02 0.02) = 0.021% HA ASP- 36 - HN THR 96 14.13 +/- 3.94 3.172% * 0.0519% (0.03 0.02 0.02) = 0.009% HA LYS+ 120 - HN THR 96 20.64 +/- 6.03 1.508% * 0.0457% (0.03 0.02 0.02) = 0.004% Distance limit 4.23 A violated in 6 structures by 1.19 A, kept. Peak 208 (1.72, 8.96, 124.53 ppm): 4 chemical-shift based assignments, quality = 0.65, support = 0.02, residual support = 0.231: HB ILE 48 - HN LEU 17 13.16 +/- 3.85 31.167% * 53.1324% (0.85 0.02 0.02) = 54.429% kept HB3 GLU- 50 - HN LEU 17 13.04 +/- 5.66 36.563% * 29.5511% (0.48 0.02 0.61) = 35.513% kept HB ILE 48 - HN THR 96 16.49 +/- 2.77 21.522% * 11.1276% (0.18 0.02 0.02) = 7.872% kept HB3 GLU- 50 - HN THR 96 19.00 +/- 3.21 10.748% * 6.1889% (0.10 0.02 0.02) = 2.186% kept Distance limit 4.32 A violated in 18 structures by 5.28 A, eliminated. Peak unassigned. Peak 209 (8.96, 8.96, 124.53 ppm): 2 diagonal assignments: * HN LEU 17 - HN LEU 17 (0.74) kept HN THR 96 - HN THR 96 (0.13) kept Peak 210 (4.55, 8.96, 124.53 ppm): 12 chemical-shift based assignments, quality = 0.891, support = 4.71, residual support = 60.0: * O HA LEU 17 - HN LEU 17 2.91 +/- 0.02 46.670% * 89.4765% (0.90 10.0 4.76 61.24) = 97.379% kept HA ASN 89 - HN LEU 17 7.88 +/- 3.36 11.977% * 7.5726% (0.49 1.0 3.15 17.51) = 2.115% kept HA VAL 73 - HN LEU 17 8.91 +/- 4.12 9.461% * 1.8270% (0.19 1.0 1.99 1.58) = 0.403% kept HA VAL 73 - HN THR 96 7.59 +/- 2.99 7.061% * 0.4953% (0.04 1.0 2.58 0.32) = 0.082% HA ASN 89 - HN THR 96 11.80 +/- 2.13 0.931% * 0.4200% (0.10 1.0 0.83 0.02) = 0.009% HA LYS+ 72 - HN LEU 17 8.74 +/- 3.84 11.474% * 0.0276% (0.28 1.0 0.02 0.02) = 0.007% HA THR 79 - HN LEU 17 16.69 +/- 5.30 0.930% * 0.0893% (0.90 1.0 0.02 0.02) = 0.002% HA LYS+ 72 - HN THR 96 8.11 +/- 2.68 8.136% * 0.0058% (0.06 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HN LEU 17 17.01 +/- 5.15 0.755% * 0.0401% (0.41 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN THR 96 10.85 +/- 2.99 1.570% * 0.0187% (0.19 1.0 0.02 0.02) = 0.001% HA THR 79 - HN THR 96 16.36 +/- 3.78 0.473% * 0.0187% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 96 15.84 +/- 3.93 0.561% * 0.0084% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.89, 8.96, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.828, support = 3.68, residual support = 41.8: HG2 GLU- 18 - HN LEU 17 5.94 +/- 1.35 25.605% * 78.9929% (0.89 4.02 46.90) = 88.774% kept HG2 GLU- 18 - HN THR 96 9.11 +/- 4.00 18.793% * 6.2519% (0.19 1.52 0.60) = 5.157% kept HB3 ARG+ 84 - HN LEU 17 12.70 +/- 5.03 9.811% * 7.0847% (0.72 0.44 3.26) = 3.051% kept HB3 GLN 102 - HN LEU 17 9.59 +/- 3.32 10.253% * 6.1256% (0.37 0.74 0.02) = 2.757% kept HG3 LYS+ 120 - HN LEU 17 16.59 +/- 4.91 6.528% * 0.3350% (0.75 0.02 0.02) = 0.096% HB3 MET 118 - HN LEU 17 15.00 +/- 4.47 5.542% * 0.2433% (0.55 0.02 0.02) = 0.059% HB3 GLU- 54 - HN LEU 17 17.16 +/- 6.17 5.666% * 0.1798% (0.41 0.02 0.02) = 0.045% HB3 CYS 123 - HN LEU 17 19.27 +/- 4.59 1.285% * 0.3350% (0.75 0.02 0.02) = 0.019% HB3 ARG+ 84 - HN THR 96 16.08 +/- 3.40 5.928% * 0.0673% (0.15 0.02 0.02) = 0.018% HB3 CYS 123 - HN THR 96 22.22 +/- 7.52 2.434% * 0.0702% (0.16 0.02 0.02) = 0.007% HG3 LYS+ 120 - HN THR 96 21.40 +/- 6.25 1.973% * 0.0702% (0.16 0.02 0.02) = 0.006% HB3 GLN 102 - HN THR 96 13.06 +/- 2.66 3.654% * 0.0345% (0.08 0.02 0.02) = 0.006% HD3 LYS+ 63 - HN LEU 17 20.54 +/- 3.89 0.998% * 0.1000% (0.23 0.02 0.02) = 0.004% HB3 MET 118 - HN THR 96 20.87 +/- 4.07 0.736% * 0.0509% (0.11 0.02 0.02) = 0.002% HB3 GLU- 54 - HN THR 96 24.15 +/- 3.90 0.342% * 0.0377% (0.08 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN THR 96 23.10 +/- 3.60 0.452% * 0.0209% (0.05 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 1 structures by 0.33 A, kept. Peak 212 (1.34, 8.96, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.885, support = 5.23, residual support = 58.7: * O HB2 LEU 17 - HN LEU 17 3.27 +/- 0.43 32.219% * 83.1005% (0.90 10.0 5.36 61.24) = 95.703% kept HG13 ILE 19 - HN LEU 17 7.15 +/- 2.44 11.667% * 4.2275% (0.58 1.0 1.57 1.45) = 1.763% kept HG LEU 74 - HN LEU 17 8.51 +/- 3.51 4.859% * 9.0688% (0.54 1.0 3.68 5.70) = 1.575% kept QB ALA 103 - HN LEU 17 6.56 +/- 3.20 18.927% * 0.6127% (0.16 1.0 0.84 0.02) = 0.415% kept HG13 ILE 19 - HN THR 96 8.64 +/- 3.60 10.778% * 0.8572% (0.12 1.0 1.52 5.85) = 0.330% kept HG LEU 74 - HN THR 96 8.92 +/- 2.78 4.506% * 0.8711% (0.11 1.0 1.69 0.32) = 0.140% kept HG3 LYS+ 20 - HN LEU 17 9.85 +/- 1.79 1.537% * 1.1239% (0.81 1.0 0.30 0.02) = 0.062% QB ALA 91 - HN LEU 17 8.25 +/- 3.11 5.242% * 0.0342% (0.37 1.0 0.02 0.11) = 0.006% HG3 LYS+ 20 - HN THR 96 11.55 +/- 2.96 3.090% * 0.0156% (0.17 1.0 0.02 0.02) = 0.002% HB2 LEU 17 - HN THR 96 11.03 +/- 3.60 2.400% * 0.0174% (0.19 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN LEU 17 13.56 +/- 2.38 0.625% * 0.0504% (0.55 1.0 0.02 0.02) = 0.001% QB ALA 91 - HN THR 96 8.94 +/- 1.44 2.432% * 0.0072% (0.08 1.0 0.02 0.02) = 0.001% QB ALA 103 - HN THR 96 10.63 +/- 1.76 1.348% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 96 16.26 +/- 2.84 0.370% * 0.0106% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 213 (0.90, 8.97, 124.53 ppm): 28 chemical-shift based assignments, quality = 0.561, support = 2.55, residual support = 3.8: HG LEU 74 - HN LEU 17 8.51 +/- 3.51 5.705% * 59.5142% (0.55 3.68 5.70) = 62.688% kept QG2 VAL 73 - HN LEU 17 8.75 +/- 3.52 6.477% * 11.1635% (0.34 1.12 1.58) = 13.350% kept QG1 VAL 47 - HN LEU 17 11.12 +/- 3.58 4.287% * 9.4512% (0.98 0.33 0.02) = 7.480% kept HG13 ILE 68 - HN LEU 17 7.70 +/- 3.11 8.260% * 3.0633% (0.90 0.12 0.02) = 4.672% kept HG LEU 74 - HN THR 96 8.92 +/- 2.78 5.007% * 3.2168% (0.07 1.69 0.32) = 2.974% kept QD1 LEU 67 - HN LEU 17 9.99 +/- 3.70 4.041% * 3.2040% (0.94 0.12 0.02) = 2.390% kept QG2 VAL 47 - HN LEU 17 12.14 +/- 3.80 2.652% * 4.7076% (0.57 0.28 0.02) = 2.305% kept HG13 ILE 68 - HN THR 96 8.54 +/- 3.12 7.204% * 0.9486% (0.11 0.31 0.02) = 1.262% kept QG2 VAL 73 - HN THR 96 7.75 +/- 2.42 7.736% * 0.4533% (0.04 0.39 0.32) = 0.647% kept QG2 VAL 105 - HN LEU 17 9.19 +/- 3.07 5.633% * 0.5798% (0.99 0.02 0.02) = 0.603% kept QG1 VAL 80 - HN LEU 17 13.25 +/- 4.65 5.152% * 0.5074% (0.87 0.02 0.02) = 0.483% kept QD1 LEU 67 - HN THR 96 11.52 +/- 2.98 1.690% * 0.8499% (0.11 0.26 0.02) = 0.265% kept QG2 VAL 87 - HN LEU 17 9.29 +/- 2.24 2.641% * 0.5400% (0.92 0.02 0.02) = 0.263% kept QG1 VAL 40 - HN LEU 17 11.34 +/- 3.14 2.905% * 0.2847% (0.49 0.02 0.02) = 0.153% kept QG1 VAL 122 - HN LEU 17 14.72 +/- 4.64 1.638% * 0.4248% (0.73 0.02 0.02) = 0.128% kept QG2 VAL 105 - HN THR 96 10.81 +/- 3.06 5.109% * 0.0683% (0.12 0.02 0.02) = 0.064% QG2 VAL 99 - HN LEU 17 11.73 +/- 2.24 1.830% * 0.1806% (0.31 0.02 0.29) = 0.061% QG1 VAL 80 - HN THR 96 13.19 +/- 3.82 4.232% * 0.0598% (0.10 0.02 0.02) = 0.047% QG2 VAL 122 - HN LEU 17 14.57 +/- 4.09 1.456% * 0.1459% (0.25 0.02 0.02) = 0.039% QG2 VAL 125 - HN LEU 17 19.79 +/- 4.87 0.468% * 0.3078% (0.53 0.02 0.02) = 0.027% QG1 VAL 40 - HN THR 96 11.57 +/- 3.50 2.940% * 0.0336% (0.06 0.02 0.02) = 0.018% QG1 VAL 47 - HN THR 96 14.21 +/- 3.55 1.362% * 0.0676% (0.12 0.02 0.02) = 0.017% QG2 VAL 99 - HN THR 96 9.57 +/- 1.72 3.125% * 0.0213% (0.04 0.02 0.02) = 0.012% QG2 VAL 122 - HN THR 96 17.40 +/- 6.50 3.747% * 0.0172% (0.03 0.02 0.02) = 0.012% QG1 VAL 122 - HN THR 96 17.51 +/- 6.19 1.145% * 0.0501% (0.09 0.02 0.02) = 0.011% QG2 VAL 125 - HN THR 96 21.18 +/- 7.83 1.495% * 0.0363% (0.06 0.02 0.02) = 0.010% QG2 VAL 87 - HN THR 96 14.73 +/- 2.02 0.804% * 0.0636% (0.11 0.02 0.02) = 0.009% QG2 VAL 47 - HN THR 96 15.07 +/- 3.87 1.259% * 0.0390% (0.07 0.02 0.02) = 0.009% Distance limit 5.21 A violated in 0 structures by 0.07 A, kept. Peak 214 (1.60, 8.96, 124.53 ppm): 20 chemical-shift based assignments, quality = 0.898, support = 4.13, residual support = 60.4: * O HB3 LEU 17 - HN LEU 17 3.22 +/- 0.49 40.142% * 93.0763% (0.90 10.0 4.17 61.24) = 98.589% kept HB3 LYS+ 32 - HN LEU 17 9.83 +/- 3.87 13.757% * 3.1101% (0.51 1.0 1.18 0.30) = 1.129% kept HD3 LYS+ 32 - HN LEU 17 10.41 +/- 3.40 2.328% * 2.8648% (0.89 1.0 0.63 0.30) = 0.176% kept HB2 LEU 67 - HN LEU 17 11.52 +/- 3.79 5.404% * 0.3760% (0.31 1.0 0.24 0.02) = 0.054% HB3 LYS+ 32 - HN THR 96 11.10 +/- 4.11 9.730% * 0.1315% (0.11 1.0 0.24 0.02) = 0.034% HG12 ILE 101 - HN LEU 17 10.68 +/- 3.55 3.736% * 0.0317% (0.31 1.0 0.02 0.02) = 0.003% HB ILE 100 - HN LEU 17 11.68 +/- 4.09 3.619% * 0.0317% (0.31 1.0 0.02 0.02) = 0.003% HG3 LYS+ 110 - HN LEU 17 15.88 +/- 3.98 1.145% * 0.0898% (0.87 1.0 0.02 0.02) = 0.003% HG2 LYS+ 110 - HN LEU 17 15.91 +/- 4.08 0.981% * 0.0880% (0.85 1.0 0.02 0.02) = 0.002% HG LEU 23 - HN LEU 17 12.56 +/- 3.59 2.310% * 0.0259% (0.25 1.0 0.02 0.02) = 0.002% HB3 LEU 17 - HN THR 96 11.28 +/- 3.59 2.909% * 0.0195% (0.19 1.0 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN THR 96 11.84 +/- 4.16 2.196% * 0.0191% (0.19 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN LEU 17 16.59 +/- 4.47 0.550% * 0.0602% (0.58 1.0 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 96 12.75 +/- 3.55 3.902% * 0.0066% (0.06 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN THR 96 19.69 +/- 5.68 1.173% * 0.0184% (0.18 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN THR 96 19.50 +/- 5.56 1.011% * 0.0188% (0.18 1.0 0.02 0.02) = 0.001% HG12 ILE 101 - HN THR 96 10.94 +/- 2.62 1.963% * 0.0066% (0.06 1.0 0.02 0.02) = 0.000% HB ILE 100 - HN THR 96 12.24 +/- 2.73 1.954% * 0.0066% (0.06 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN THR 96 16.30 +/- 4.08 0.814% * 0.0126% (0.12 1.0 0.02 0.02) = 0.000% HG LEU 23 - HN THR 96 17.37 +/- 2.61 0.376% * 0.0054% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 215 (0.93, 8.58, 124.50 ppm): 15 chemical-shift based assignments, quality = 0.805, support = 3.85, residual support = 22.1: * QG2 VAL 73 - HN VAL 73 2.76 +/- 0.62 43.982% * 50.0579% (0.83 4.01 23.15) = 83.163% kept HG LEU 74 - HN VAL 73 6.19 +/- 1.39 8.678% * 38.1286% (0.64 3.97 21.97) = 12.498% kept QD1 LEU 17 - HN VAL 73 7.40 +/- 3.29 13.119% * 6.0306% (0.94 0.43 1.58) = 2.988% kept HG13 ILE 68 - HN VAL 73 7.10 +/- 2.26 7.810% * 1.7293% (0.28 0.42 3.89) = 0.510% kept QG2 VAL 105 - HN VAL 73 8.10 +/- 3.00 8.294% * 1.2645% (0.15 0.55 1.90) = 0.396% kept QG1 VAL 105 - HN VAL 73 9.12 +/- 3.23 6.585% * 1.5244% (0.92 0.11 1.90) = 0.379% kept HG12 ILE 68 - HN VAL 73 7.46 +/- 2.35 4.468% * 0.1573% (0.52 0.02 3.89) = 0.027% QG2 VAL 99 - HN VAL 73 10.32 +/- 2.03 1.630% * 0.2593% (0.86 0.02 0.02) = 0.016% QG2 ILE 29 - HN VAL 73 11.42 +/- 2.07 1.182% * 0.1573% (0.52 0.02 0.02) = 0.007% HG12 ILE 29 - HN VAL 73 13.51 +/- 2.31 0.710% * 0.1934% (0.64 0.02 0.02) = 0.005% QG2 VAL 87 - HN VAL 73 11.24 +/- 2.63 1.243% * 0.0745% (0.25 0.02 0.02) = 0.003% QD1 LEU 67 - HN VAL 73 10.85 +/- 2.47 1.209% * 0.0665% (0.22 0.02 0.02) = 0.003% QG2 VAL 62 - HN VAL 73 15.26 +/- 3.05 0.354% * 0.1813% (0.60 0.02 0.02) = 0.002% QG1 VAL 47 - HN VAL 73 13.57 +/- 2.66 0.596% * 0.0523% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN VAL 73 21.35 +/- 3.43 0.140% * 0.1229% (0.41 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 216 (4.57, 8.58, 124.50 ppm): 5 chemical-shift based assignments, quality = 0.994, support = 4.28, residual support = 18.6: * O HA LYS+ 72 - HN VAL 73 2.44 +/- 0.25 77.648% * 97.1540% (1.00 10.0 4.28 18.64) = 99.809% kept HA ASN 89 - HN VAL 73 8.08 +/- 2.85 5.081% * 2.7356% (0.50 1.0 1.11 0.67) = 0.184% kept HA LEU 17 - HN VAL 73 8.35 +/- 3.64 16.481% * 0.0300% (0.31 1.0 0.02 1.58) = 0.007% HA THR 79 - HN VAL 73 13.52 +/- 2.25 0.629% * 0.0331% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HN VAL 73 20.21 +/- 2.46 0.161% * 0.0473% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 217 (8.58, 8.58, 124.50 ppm): 1 diagonal assignment: * HN VAL 73 - HN VAL 73 (0.99) kept Peak 218 (1.95, 8.58, 124.50 ppm): 13 chemical-shift based assignments, quality = 0.777, support = 0.601, residual support = 1.89: HB2 GLU- 75 - HN VAL 73 8.49 +/- 1.21 12.546% * 37.5400% (0.96 0.74 1.55) = 37.703% kept HG3 PRO 31 - HN VAL 73 10.22 +/- 2.97 12.044% * 26.8054% (0.99 0.52 0.45) = 25.844% kept HG3 PRO 104 - HN VAL 73 6.29 +/- 3.56 33.578% * 7.4998% (0.20 0.73 5.88) = 20.159% kept HG3 PRO 116 - HN VAL 73 12.64 +/- 3.61 7.468% * 13.8511% (0.80 0.33 0.02) = 8.280% kept HB2 PRO 116 - HN VAL 73 13.22 +/- 3.85 11.036% * 7.2378% (0.72 0.19 0.02) = 6.394% kept HG2 PRO 112 - HN VAL 73 15.31 +/- 4.33 9.866% * 0.8364% (0.80 0.02 0.02) = 0.661% kept HB ILE 29 - HN VAL 73 13.12 +/- 2.25 2.283% * 3.0326% (0.45 0.13 0.02) = 0.554% kept HB3 PRO 35 - HN VAL 73 15.30 +/- 3.75 5.322% * 0.3224% (0.31 0.02 0.02) = 0.137% kept HB3 GLU- 109 - HN VAL 73 16.07 +/- 3.57 1.680% * 0.6757% (0.64 0.02 0.02) = 0.091% HB VAL 122 - HN VAL 73 17.73 +/- 6.36 1.561% * 0.7175% (0.68 0.02 0.02) = 0.090% HB3 LYS+ 55 - HN VAL 73 20.47 +/- 3.61 0.617% * 1.0422% (0.99 0.02 0.02) = 0.051% HB2 LEU 23 - HN VAL 73 16.50 +/- 2.76 1.204% * 0.2325% (0.22 0.02 0.02) = 0.022% HB3 GLU- 56 - HN VAL 73 21.55 +/- 4.87 0.794% * 0.2067% (0.20 0.02 0.02) = 0.013% Distance limit 3.99 A violated in 5 structures by 0.66 A, kept. Peak 219 (1.82, 8.58, 124.50 ppm): 15 chemical-shift based assignments, quality = 0.954, support = 3.15, residual support = 22.6: * O HB VAL 73 - HN VAL 73 3.13 +/- 0.63 32.975% * 80.8535% (1.00 10.0 3.01 23.15) = 88.925% kept HD3 LYS+ 72 - HN VAL 73 4.68 +/- 1.23 15.549% * 14.0512% (0.86 1.0 4.01 18.64) = 7.287% kept HB3 LYS+ 72 - HN VAL 73 3.39 +/- 0.80 25.891% * 3.6494% (0.17 1.0 5.15 18.64) = 3.151% kept HB2 PRO 104 - HN VAL 73 6.73 +/- 3.83 18.723% * 1.0061% (0.15 1.0 1.61 5.88) = 0.628% kept HG3 PRO 112 - HN VAL 73 14.99 +/- 3.95 1.002% * 0.0523% (0.64 1.0 0.02 0.02) = 0.002% HD3 LYS+ 117 - HN VAL 73 16.60 +/- 4.07 0.601% * 0.0793% (0.98 1.0 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN VAL 73 14.16 +/- 3.14 1.062% * 0.0394% (0.48 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN VAL 73 15.03 +/- 3.20 0.955% * 0.0250% (0.31 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HN VAL 73 16.32 +/- 3.26 0.344% * 0.0618% (0.76 1.0 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN VAL 73 15.30 +/- 4.39 1.088% * 0.0142% (0.17 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN VAL 73 18.84 +/- 4.14 0.200% * 0.0675% (0.83 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN VAL 73 16.08 +/- 4.27 0.710% * 0.0180% (0.22 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 73 19.11 +/- 4.85 0.210% * 0.0523% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN VAL 73 15.36 +/- 2.98 0.400% * 0.0142% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN VAL 73 16.93 +/- 3.54 0.289% * 0.0160% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 220 (4.17, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.173, support = 4.58, residual support = 22.2: * O HA VAL 73 - HN VAL 73 2.87 +/- 0.06 78.341% * 71.2392% (0.14 10.0 4.73 23.15) = 95.797% kept HA ASN 89 - HN VAL 73 8.08 +/- 2.85 8.572% * 27.2146% (0.96 1.0 1.11 0.67) = 4.004% kept HB2 SER 88 - HN VAL 73 11.06 +/- 3.60 10.915% * 1.0232% (0.25 1.0 0.16 0.02) = 0.192% kept HA LYS+ 44 - HN VAL 73 14.12 +/- 3.03 1.239% * 0.1835% (0.36 1.0 0.02 0.02) = 0.004% HA MET 126 - HN VAL 73 22.61 +/- 7.31 0.640% * 0.2268% (0.45 1.0 0.02 0.02) = 0.002% HA GLU- 64 - HN VAL 73 19.51 +/- 2.34 0.292% * 0.1126% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.53, 8.58, 124.50 ppm): 9 chemical-shift based assignments, quality = 0.44, support = 4.16, residual support = 18.9: HB2 LYS+ 72 - HN VAL 73 3.78 +/- 0.70 41.946% * 37.8227% (0.41 4.27 18.64) = 48.550% kept * HG3 LYS+ 72 - HN VAL 73 4.42 +/- 0.68 30.726% * 46.4809% (0.52 4.10 18.64) = 43.705% kept HG LEU 74 - HN VAL 73 6.19 +/- 1.39 17.441% * 14.3377% (0.17 3.97 21.97) = 7.652% kept HG LEU 43 - HN VAL 73 12.22 +/- 3.63 3.992% * 0.3603% (0.83 0.02 0.02) = 0.044% QG2 VAL 80 - HN VAL 73 11.45 +/- 2.95 3.032% * 0.3982% (0.92 0.02 0.02) = 0.037% HB3 LEU 23 - HN VAL 73 16.45 +/- 2.36 0.648% * 0.2617% (0.60 0.02 0.02) = 0.005% HG13 ILE 29 - HN VAL 73 13.91 +/- 2.37 1.098% * 0.0854% (0.20 0.02 0.02) = 0.003% QG2 THR 24 - HN VAL 73 16.51 +/- 2.62 0.597% * 0.1199% (0.28 0.02 0.02) = 0.002% HD3 LYS+ 108 - HN VAL 73 17.99 +/- 3.58 0.520% * 0.1332% (0.31 0.02 0.02) = 0.002% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 222 (4.72, 8.58, 124.50 ppm): 3 chemical-shift based assignments, quality = 0.736, support = 0.908, residual support = 0.48: HA PRO 31 - HN VAL 73 10.83 +/- 2.18 28.551% * 50.1644% (0.98 0.89 0.45) = 46.836% kept HA ASN 89 - HN VAL 73 8.08 +/- 2.85 53.149% * 20.4826% (0.32 1.11 0.67) = 35.599% kept HA2 GLY 30 - HN VAL 73 12.29 +/- 2.21 18.300% * 29.3530% (0.94 0.54 0.16) = 17.565% kept Distance limit 5.50 A violated in 11 structures by 1.78 A, kept. Peak 223 (5.99, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 224 (10.17, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 225 (8.73, 8.74, 124.39 ppm): 1 diagonal assignment: * HN GLU- 56 - HN GLU- 56 (0.87) kept Peak 226 (4.51, 8.74, 124.39 ppm): 8 chemical-shift based assignments, quality = 0.979, support = 3.74, residual support = 18.2: * O HA LYS+ 55 - HN GLU- 56 2.87 +/- 0.58 91.603% * 99.5883% (0.98 10.0 3.74 18.21) = 99.994% kept HB THR 46 - HN GLU- 56 13.23 +/- 3.05 1.990% * 0.0996% (0.98 1.0 0.02 0.02) = 0.002% HA SER 77 - HN GLU- 56 24.95 +/- 5.16 1.477% * 0.0698% (0.69 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLU- 56 17.90 +/- 5.42 1.421% * 0.0598% (0.59 1.0 0.02 0.02) = 0.001% HA CYS 123 - HN GLU- 56 23.45 +/- 8.01 1.112% * 0.0575% (0.57 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HN GLU- 56 26.19 +/- 5.30 0.961% * 0.0495% (0.49 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN GLU- 56 23.29 +/- 4.52 0.785% * 0.0381% (0.37 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 56 19.96 +/- 3.69 0.652% * 0.0374% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.96, 8.74, 124.39 ppm): 10 chemical-shift based assignments, quality = 0.646, support = 4.11, residual support = 18.2: * HB3 LYS+ 55 - HN GLU- 56 3.02 +/- 0.81 74.032% * 96.0361% (0.65 4.11 18.21) = 99.788% kept HB VAL 122 - HN GLU- 56 23.32 +/- 7.55 11.187% * 0.7153% (0.99 0.02 0.02) = 0.112% kept HB3 GLU- 109 - HN GLU- 56 22.39 +/- 7.26 4.686% * 0.7200% (1.00 0.02 0.02) = 0.047% HG3 PRO 31 - HN GLU- 56 14.33 +/- 2.90 3.202% * 0.4957% (0.69 0.02 0.02) = 0.022% HG3 PRO 116 - HN GLU- 56 16.97 +/- 4.02 0.929% * 0.6826% (0.94 0.02 0.02) = 0.009% HG3 PRO 104 - HN GLU- 56 19.10 +/- 4.89 1.165% * 0.5240% (0.73 0.02 0.02) = 0.009% HG2 PRO 112 - HN GLU- 56 18.49 +/- 4.67 2.016% * 0.1799% (0.25 0.02 0.02) = 0.005% HB2 LYS+ 108 - HN GLU- 56 23.88 +/- 7.05 1.496% * 0.1799% (0.25 0.02 0.02) = 0.004% HB2 GLU- 75 - HN GLU- 56 21.43 +/- 4.17 0.495% * 0.3235% (0.45 0.02 0.02) = 0.002% HB2 PRO 116 - HN GLU- 56 17.46 +/- 3.74 0.790% * 0.1428% (0.20 0.02 0.02) = 0.002% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 228 (2.32, 8.74, 124.39 ppm): 7 chemical-shift based assignments, quality = 0.539, support = 1.96, residual support = 9.09: HA1 GLY 58 - HN GLU- 56 4.89 +/- 0.65 45.164% * 71.9444% (0.56 2.21 10.66) = 83.425% kept HG3 GLU- 64 - HN GLU- 56 10.31 +/- 4.41 25.550% * 21.5549% (0.49 0.76 1.43) = 14.140% kept HG3 GLU- 50 - HN GLU- 56 8.24 +/- 2.78 22.559% * 4.0535% (0.28 0.25 0.02) = 2.348% kept HB3 PRO 86 - HN GLU- 56 17.93 +/- 4.00 1.602% * 0.9772% (0.83 0.02 0.02) = 0.040% HB2 TYR 83 - HN GLU- 56 23.53 +/- 6.84 0.945% * 1.0800% (0.92 0.02 0.02) = 0.026% HB2 PRO 86 - HN GLU- 56 17.54 +/- 4.11 1.884% * 0.2315% (0.20 0.02 0.02) = 0.011% HB2 CYS 121 - HN GLU- 56 22.48 +/- 7.28 2.296% * 0.1583% (0.14 0.02 0.02) = 0.009% Distance limit 4.86 A violated in 0 structures by 0.06 A, kept. Peak 229 (2.11, 8.74, 124.39 ppm): 12 chemical-shift based assignments, quality = 0.951, support = 2.58, residual support = 9.41: * HG3 GLU- 56 - HN GLU- 56 3.06 +/- 0.86 55.136% * 80.9239% (1.00 2.63 9.42) = 93.545% kept HA1 GLY 58 - HN GLU- 56 4.89 +/- 0.65 19.794% * 13.5853% (0.20 2.21 10.66) = 5.638% kept HB VAL 65 - HN GLU- 56 12.19 +/- 4.10 13.181% * 2.7257% (0.73 0.12 0.12) = 0.753% kept HB3 LEU 43 - HN GLU- 56 14.78 +/- 3.56 0.939% * 0.6145% (1.00 0.02 0.02) = 0.012% HB VAL 87 - HN GLU- 56 16.83 +/- 5.34 1.343% * 0.4230% (0.69 0.02 0.02) = 0.012% HB VAL 47 - HN GLU- 56 11.09 +/- 3.09 3.552% * 0.1536% (0.25 0.02 0.02) = 0.011% HB2 LYS+ 110 - HN GLU- 56 21.33 +/- 6.71 1.891% * 0.1901% (0.31 0.02 0.02) = 0.008% HB3 GLU- 75 - HN GLU- 56 20.60 +/- 3.85 0.430% * 0.5925% (0.96 0.02 0.02) = 0.005% HB VAL 125 - HN GLU- 56 27.29 +/- 9.05 0.940% * 0.2532% (0.41 0.02 0.02) = 0.005% HB2 LEU 43 - HN GLU- 56 14.54 +/- 3.25 0.927% * 0.2311% (0.37 0.02 0.02) = 0.004% HB2 ASP- 28 - HN GLU- 56 14.24 +/- 3.72 1.104% * 0.1536% (0.25 0.02 0.02) = 0.004% HD3 LYS+ 110 - HN GLU- 56 22.26 +/- 6.31 0.763% * 0.1536% (0.25 0.02 0.02) = 0.002% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 230 (4.25, 8.74, 124.39 ppm): 16 chemical-shift based assignments, quality = 0.984, support = 3.08, residual support = 9.31: * O HA GLU- 56 - HN GLU- 56 2.69 +/- 0.27 48.497% * 91.4420% (0.99 10.0 3.10 9.42) = 98.816% kept HA GLU- 54 - HN GLU- 56 6.04 +/- 0.95 6.058% * 3.2601% (0.37 1.0 1.88 0.33) = 0.440% kept HD3 PRO 59 - HN GLU- 56 5.74 +/- 1.42 13.250% * 1.3658% (0.45 1.0 0.66 0.02) = 0.403% kept HA VAL 65 - HN GLU- 56 11.84 +/- 3.66 9.907% * 0.7759% (0.53 1.0 0.32 0.12) = 0.171% kept HA PRO 59 - HN GLU- 56 7.57 +/- 1.09 2.677% * 2.5446% (0.83 1.0 0.66 0.02) = 0.152% kept HA PRO 52 - HN GLU- 56 7.10 +/- 1.96 8.723% * 0.0414% (0.45 1.0 0.02 0.02) = 0.008% HA SER 49 - HN GLU- 56 9.17 +/- 3.03 6.567% * 0.0285% (0.31 1.0 0.02 0.02) = 0.004% HA ASN 89 - HN GLU- 56 17.90 +/- 5.42 0.811% * 0.0834% (0.90 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HN GLU- 56 23.72 +/- 7.27 0.558% * 0.0800% (0.87 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN GLU- 56 15.75 +/- 3.71 0.482% * 0.0921% (1.00 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLU- 56 20.94 +/- 6.45 1.120% * 0.0379% (0.41 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN GLU- 56 20.97 +/- 4.49 0.300% * 0.0800% (0.87 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN GLU- 56 16.81 +/- 4.55 0.446% * 0.0257% (0.28 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 56 19.79 +/- 5.26 0.249% * 0.0414% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 56 19.96 +/- 3.69 0.188% * 0.0490% (0.53 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 56 22.09 +/- 5.68 0.169% * 0.0522% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 231 (7.81, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 3.53, residual support = 17.8: * T HN LYS+ 55 - HN GLU- 56 3.94 +/- 0.52 72.812% * 91.4708% (0.99 10.00 3.60 18.21) = 97.711% kept T HN LYS+ 63 - HN GLU- 56 9.63 +/- 3.06 18.570% * 8.3803% (0.41 10.00 0.44 0.02) = 2.283% kept HN ALA 93 - HN GLU- 56 22.10 +/- 5.72 1.937% * 0.0828% (0.90 1.00 0.02 0.02) = 0.002% HN THR 46 - HN GLU- 56 12.36 +/- 2.56 4.303% * 0.0315% (0.34 1.00 0.02 0.02) = 0.002% HN VAL 87 - HN GLU- 56 17.50 +/- 5.07 2.378% * 0.0346% (0.37 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.31, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.727, support = 3.29, residual support = 17.9: * HB2 LYS+ 55 - HN GLU- 56 3.59 +/- 0.85 80.175% * 82.6713% (0.73 3.34 18.21) = 98.409% kept QB ALA 103 - HN GLU- 56 13.90 +/- 4.56 6.225% * 15.9661% (0.83 0.56 0.02) = 1.476% kept QG2 THR 46 - HN GLU- 56 10.96 +/- 2.84 10.777% * 0.6296% (0.92 0.02 0.02) = 0.101% kept HG LEU 74 - HN GLU- 56 17.70 +/- 3.69 1.351% * 0.4770% (0.70 0.02 0.02) = 0.010% HB3 LEU 74 - HN GLU- 56 18.19 +/- 3.88 1.472% * 0.2560% (0.37 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.54, 7.73, 124.20 ppm): 11 chemical-shift based assignments, quality = 0.203, support = 0.887, residual support = 6.04: * HG LEU 43 - HN ALA 42 3.89 +/- 0.56 63.033% * 21.3252% (0.17 0.81 9.17) = 65.496% kept HG3 LYS+ 60 - HN ALA 42 15.09 +/- 5.02 13.393% * 41.1691% (0.22 1.23 0.11) = 26.866% kept HD3 LYS+ 60 - HN ALA 42 14.06 +/- 4.59 5.927% * 21.3078% (0.34 0.42 0.11) = 6.154% kept HG LEU 74 - HN ALA 42 13.73 +/- 3.22 4.312% * 1.8895% (0.14 0.09 0.02) = 0.397% kept HG13 ILE 29 - HN ALA 42 13.12 +/- 2.34 2.575% * 2.6091% (0.87 0.02 0.02) = 0.327% kept HB ILE 19 - HN ALA 42 10.44 +/- 1.83 4.837% * 0.7500% (0.25 0.02 0.02) = 0.177% kept HB3 LEU 23 - HN ALA 42 16.87 +/- 2.79 1.229% * 2.9028% (0.96 0.02 0.02) = 0.174% kept HB3 LEU 90 - HN ALA 42 18.68 +/- 4.81 1.319% * 2.2987% (0.76 0.02 0.02) = 0.148% kept QG2 THR 24 - HN ALA 42 17.41 +/- 2.43 0.916% * 2.8453% (0.94 0.02 0.02) = 0.127% kept HG LEU 17 - HN ALA 42 14.13 +/- 2.13 1.882% * 0.8363% (0.28 0.02 0.02) = 0.077% QG2 VAL 80 - HN ALA 42 20.67 +/- 3.50 0.576% * 2.0661% (0.69 0.02 0.02) = 0.058% Distance limit 3.80 A violated in 0 structures by 0.17 A, kept. Peak 234 (7.72, 7.73, 124.20 ppm): 1 diagonal assignment: * HN ALA 42 - HN ALA 42 (0.92) kept Peak 235 (3.81, 7.73, 124.20 ppm): 8 chemical-shift based assignments, quality = 0.987, support = 1.58, residual support = 7.22: * HB3 SER 41 - HN ALA 42 3.10 +/- 0.34 79.433% * 84.0475% (1.00 1.60 7.35) = 98.221% kept HA LYS+ 44 - HN ALA 42 6.50 +/- 0.63 10.126% * 10.9878% (0.39 0.53 0.02) = 1.637% kept HA GLU- 45 - HN ALA 42 7.54 +/- 0.93 6.125% * 1.0479% (1.00 0.02 5.27) = 0.094% HA ILE 48 - HN ALA 42 11.47 +/- 1.39 1.997% * 0.7110% (0.68 0.02 0.02) = 0.021% HA ASN 89 - HN ALA 42 17.30 +/- 2.55 0.885% * 0.8971% (0.85 0.02 0.02) = 0.012% HD3 PRO 116 - HN ALA 42 19.58 +/- 3.84 0.624% * 0.7626% (0.73 0.02 0.02) = 0.007% HA2 GLY 92 - HN ALA 42 19.81 +/- 4.22 0.561% * 0.5525% (0.53 0.02 0.02) = 0.005% HD3 PRO 112 - HN ALA 42 22.99 +/- 3.41 0.249% * 0.9935% (0.94 0.02 0.02) = 0.004% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.22, 7.73, 124.20 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 3.3, residual support = 5.69: * O HA ALA 42 - HN ALA 42 2.87 +/- 0.07 81.843% * 98.7748% (1.00 10.0 3.30 5.69) = 99.943% kept HA LYS+ 44 - HN ALA 42 6.50 +/- 0.63 8.255% * 0.4889% (0.18 1.0 0.53 0.02) = 0.050% HA SER 49 - HN ALA 42 12.19 +/- 2.21 1.911% * 0.0791% (0.80 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN ALA 42 12.37 +/- 2.44 1.480% * 0.0979% (0.99 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN ALA 42 13.78 +/- 2.15 1.166% * 0.0825% (0.83 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN ALA 42 14.99 +/- 3.76 1.758% * 0.0344% (0.35 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ALA 42 17.30 +/- 2.55 0.534% * 0.0921% (0.93 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN ALA 42 15.38 +/- 3.70 1.147% * 0.0275% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 42 18.61 +/- 2.89 0.386% * 0.0717% (0.73 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 42 15.54 +/- 2.64 0.808% * 0.0195% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN ALA 42 24.67 +/- 2.52 0.143% * 0.0986% (1.00 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 42 25.17 +/- 3.72 0.154% * 0.0678% (0.69 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 42 23.00 +/- 4.06 0.227% * 0.0406% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 42 25.07 +/- 4.31 0.189% * 0.0246% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 237 (8.16, 7.73, 124.20 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 2.27, residual support = 7.35: * T HN SER 41 - HN ALA 42 2.29 +/- 0.14 97.966% * 99.8252% (1.00 10.00 2.27 7.35) = 99.999% kept HN ALA 33 - HN ALA 42 11.95 +/- 2.72 1.405% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HN SER 77 - HN ALA 42 19.98 +/- 4.30 0.268% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN ALA 42 23.43 +/- 4.75 0.151% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN ALA 42 22.96 +/- 4.51 0.209% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.38, 7.73, 124.20 ppm): 12 chemical-shift based assignments, quality = 0.37, support = 2.75, residual support = 5.5: O QB ALA 42 - HN ALA 42 2.14 +/- 0.12 58.234% * 66.1016% (0.28 10.0 2.83 5.69) = 84.248% kept * QG2 THR 39 - HN ALA 42 3.29 +/- 0.83 24.886% * 25.6842% (0.94 1.0 2.28 4.77) = 13.989% kept QG2 THR 38 - HN ALA 42 5.16 +/- 1.10 11.899% * 6.7004% (0.22 1.0 2.53 2.07) = 1.745% kept HG LEU 74 - HN ALA 42 13.73 +/- 3.22 0.697% * 0.5043% (0.47 1.0 0.09 0.02) = 0.008% HB2 LYS+ 20 - HN ALA 42 12.09 +/- 2.71 0.597% * 0.2330% (0.98 1.0 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN ALA 42 12.00 +/- 2.63 0.676% * 0.1817% (0.76 1.0 0.02 0.02) = 0.003% HD3 LYS+ 20 - HN ALA 42 13.27 +/- 2.82 0.527% * 0.1817% (0.76 1.0 0.02 0.02) = 0.002% QB ALA 37 - HN ALA 42 8.46 +/- 0.64 1.063% * 0.0529% (0.22 1.0 0.02 0.02) = 0.001% HG13 ILE 19 - HN ALA 42 9.61 +/- 1.52 0.866% * 0.0416% (0.17 1.0 0.02 0.02) = 0.001% QB ALA 91 - HN ALA 42 15.29 +/- 2.37 0.244% * 0.0811% (0.34 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 42 23.33 +/- 4.08 0.072% * 0.1904% (0.80 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 42 15.53 +/- 2.59 0.238% * 0.0470% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 239 (7.97, 7.73, 124.20 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 3.47, residual support = 9.17: * T HN LEU 43 - HN ALA 42 2.45 +/- 0.25 98.606% * 99.9194% (0.80 10.00 3.47 9.17) = 99.999% kept HN LYS+ 72 - HN ALA 42 13.23 +/- 3.24 1.187% * 0.0559% (0.45 1.00 0.02 0.02) = 0.001% HN MET 126 - HN ALA 42 27.30 +/- 7.71 0.207% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 240 (8.58, 7.73, 124.20 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 2.23, residual support = 4.77: * T HN THR 39 - HN ALA 42 4.72 +/- 0.38 82.422% * 99.7519% (0.99 10.00 2.23 4.77) = 99.985% kept HN VAL 73 - HN ALA 42 15.08 +/- 3.49 6.750% * 0.0986% (0.98 1.00 0.02 0.02) = 0.008% HN LYS+ 20 - HN ALA 42 11.41 +/- 2.09 9.833% * 0.0490% (0.49 1.00 0.02 0.02) = 0.006% HN VAL 80 - HN ALA 42 24.10 +/- 3.99 0.994% * 0.1004% (1.00 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 241 (8.45, 8.47, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.07) kept Peak 242 (4.29, 8.47, 124.23 ppm): 28 chemical-shift based assignments, quality = 0.913, support = 2.03, residual support = 5.35: * O HA THR 106 - HN GLU- 107 2.23 +/- 0.07 45.672% * 79.1168% (0.94 10.0 1.89 5.07) = 95.397% kept HA ASN 89 - HN GLU- 18 6.66 +/- 2.92 13.781% * 8.7614% (0.33 1.0 6.08 16.25) = 3.188% kept HA VAL 73 - HN GLU- 18 7.99 +/- 2.94 10.096% * 3.3045% (0.28 1.0 2.65 0.17) = 0.881% kept HA LEU 90 - HN GLU- 18 8.61 +/- 3.41 3.827% * 2.9857% (0.37 1.0 1.80 0.02) = 0.302% kept HA ASN 89 - HN GLU- 107 9.34 +/- 1.84 1.132% * 4.2873% (0.86 1.0 1.12 0.18) = 0.128% kept HA PRO 104 - HN GLU- 18 7.91 +/- 2.88 3.867% * 0.8537% (0.29 1.0 0.67 0.75) = 0.087% HA ARG+ 84 - HN GLU- 107 11.25 +/- 4.72 4.153% * 0.0331% (0.37 1.0 0.02 0.02) = 0.004% HA ALA 91 - HN GLU- 107 10.13 +/- 3.15 2.038% * 0.0464% (0.52 1.0 0.02 0.02) = 0.002% HA SER 85 - HN GLU- 107 9.87 +/- 3.72 1.921% * 0.0430% (0.48 1.0 0.02 0.02) = 0.002% HA PRO 104 - HN GLU- 107 8.00 +/- 0.91 1.128% * 0.0675% (0.76 1.0 0.02 0.02) = 0.002% HA LEU 90 - HN GLU- 107 10.72 +/- 2.50 0.718% * 0.0881% (0.99 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN GLU- 107 12.57 +/- 3.27 0.543% * 0.0663% (0.75 1.0 0.02 0.02) = 0.001% HA SER 85 - HN GLU- 18 9.62 +/- 2.83 1.529% * 0.0162% (0.18 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLU- 18 9.95 +/- 3.11 1.365% * 0.0175% (0.20 1.0 0.02 0.02) = 0.001% HA ILE 29 - HN GLU- 18 9.25 +/- 2.69 1.572% * 0.0149% (0.17 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN GLU- 18 11.49 +/- 3.58 1.448% * 0.0125% (0.14 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 18 12.49 +/- 3.03 0.371% * 0.0315% (0.35 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 10.64 +/- 3.58 1.787% * 0.0051% (0.06 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 107 22.20 +/- 5.77 0.204% * 0.0430% (0.48 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 13.83 +/- 3.99 0.643% * 0.0136% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 107 12.03 +/- 2.51 0.445% * 0.0197% (0.22 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 18 15.20 +/- 4.99 0.498% * 0.0162% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 107 22.71 +/- 5.21 0.116% * 0.0430% (0.48 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 18.17 +/- 2.44 0.114% * 0.0396% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 107 22.74 +/- 4.78 0.113% * 0.0363% (0.41 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 18 13.38 +/- 3.20 0.497% * 0.0074% (0.08 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 18 16.59 +/- 4.18 0.222% * 0.0162% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 18 15.59 +/- 2.86 0.200% * 0.0137% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.88, 8.47, 124.23 ppm): 16 chemical-shift based assignments, quality = 0.45, support = 5.84, residual support = 40.0: HG2 GLU- 18 - HN GLU- 18 3.62 +/- 1.01 44.680% * 50.9994% (0.34 7.00 50.07) = 79.711% kept HG3 LYS+ 120 - HN GLU- 107 15.17 +/- 7.40 13.282% * 30.8454% (0.94 1.51 0.62) = 14.331% kept HB3 ARG+ 84 - HN GLU- 107 11.64 +/- 5.43 9.853% * 14.4913% (0.92 0.73 0.02) = 4.995% kept HB3 GLN 102 - HN GLU- 18 8.19 +/- 3.22 12.940% * 1.9046% (0.10 0.84 2.85) = 0.862% kept HG2 GLU- 18 - HN GLU- 107 13.63 +/- 3.12 1.545% * 0.3868% (0.89 0.02 0.02) = 0.021% HB3 CYS 123 - HN GLU- 107 17.97 +/- 5.80 1.870% * 0.2963% (0.68 0.02 0.02) = 0.019% HB3 GLN 102 - HN GLU- 107 11.45 +/- 2.17 3.168% * 0.1199% (0.28 0.02 0.02) = 0.013% HG3 LYS+ 120 - HN GLU- 18 16.07 +/- 5.22 2.342% * 0.1537% (0.35 0.02 0.02) = 0.013% HB3 ARG+ 84 - HN GLU- 18 12.17 +/- 3.59 1.774% * 0.1500% (0.35 0.02 0.02) = 0.009% HB3 MET 118 - HN GLU- 18 14.45 +/- 4.19 2.835% * 0.0728% (0.17 0.02 0.02) = 0.007% HB3 MET 118 - HN GLU- 107 16.30 +/- 4.19 0.827% * 0.1934% (0.45 0.02 0.02) = 0.006% HB3 CYS 123 - HN GLU- 18 18.24 +/- 5.72 1.394% * 0.1116% (0.26 0.02 0.02) = 0.005% HB3 GLU- 54 - HN GLU- 18 17.71 +/- 5.55 1.756% * 0.0501% (0.12 0.02 0.02) = 0.003% HB3 GLU- 54 - HN GLU- 107 22.29 +/- 6.25 0.439% * 0.1331% (0.31 0.02 0.02) = 0.002% HD3 LYS+ 63 - HN GLU- 107 26.17 +/- 6.34 0.799% * 0.0665% (0.15 0.02 0.02) = 0.002% HD3 LYS+ 63 - HN GLU- 18 20.10 +/- 3.20 0.495% * 0.0251% (0.06 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.81, 8.47, 124.23 ppm): 8 chemical-shift based assignments, quality = 0.985, support = 2.58, residual support = 12.4: * O HA GLU- 107 - HN GLU- 107 2.57 +/- 0.25 60.470% * 94.3685% (1.00 10.0 2.55 12.35) = 98.838% kept HA ASN 89 - HN GLU- 18 6.66 +/- 2.92 22.133% * 2.4686% (0.09 1.0 6.08 16.25) = 0.946% kept HA MET 97 - HN GLU- 18 10.14 +/- 3.22 5.074% * 1.8114% (0.30 1.0 1.27 0.72) = 0.159% kept HA ASN 89 - HN GLU- 107 9.34 +/- 1.84 2.602% * 1.2080% (0.23 1.0 1.12 0.18) = 0.054% HA LYS+ 113 - HN GLU- 18 11.99 +/- 3.74 7.881% * 0.0089% (0.09 1.0 0.02 1.11) = 0.001% HA MET 97 - HN GLU- 107 18.44 +/- 3.34 0.346% * 0.0756% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 107 12.68 +/- 2.74 1.062% * 0.0235% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 18 14.72 +/- 2.89 0.431% * 0.0356% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.22, 8.47, 124.23 ppm): 26 chemical-shift based assignments, quality = 0.683, support = 4.14, residual support = 30.7: * HG3 GLU- 107 - HN GLU- 107 4.29 +/- 0.74 26.991% * 46.2059% (1.00 2.63 12.35) = 49.457% kept HG3 GLU- 18 - HN GLU- 18 3.95 +/- 0.60 32.499% * 38.0446% (0.37 5.77 50.07) = 49.031% kept HG3 MET 118 - HN GLU- 107 16.17 +/- 4.63 2.361% * 6.4547% (0.94 0.39 0.02) = 0.604% kept HB2 GLU- 50 - HN GLU- 18 13.37 +/- 4.35 3.269% * 2.6400% (0.37 0.40 0.18) = 0.342% kept HG3 GLU- 75 - HN GLU- 18 11.74 +/- 3.61 3.165% * 1.8071% (0.24 0.42 0.02) = 0.227% kept HA1 GLY 58 - HN GLU- 18 14.61 +/- 5.15 1.710% * 1.3967% (0.14 0.59 0.02) = 0.095% HG3 GLU- 109 - HN GLU- 107 7.87 +/- 1.39 6.643% * 0.3387% (0.96 0.02 0.14) = 0.089% HG3 GLU- 18 - HN GLU- 107 13.44 +/- 3.32 3.086% * 0.3501% (0.99 0.02 0.02) = 0.043% HG3 GLU- 75 - HN GLU- 107 14.64 +/- 4.52 3.175% * 0.2270% (0.64 0.02 0.02) = 0.029% HG3 MET 118 - HN GLU- 18 14.44 +/- 4.11 2.732% * 0.1251% (0.35 0.02 0.02) = 0.014% HB3 PRO 52 - HN GLU- 107 23.75 +/- 5.45 0.743% * 0.3044% (0.86 0.02 0.02) = 0.009% HG3 MET 126 - HN GLU- 107 22.30 +/- 7.45 0.698% * 0.3239% (0.92 0.02 0.02) = 0.009% HB2 LYS+ 113 - HN GLU- 107 13.31 +/- 2.62 1.184% * 0.1573% (0.45 0.02 0.02) = 0.007% HG3 MET 126 - HN GLU- 18 21.57 +/- 7.49 1.245% * 0.1220% (0.35 0.02 0.02) = 0.006% HB2 GLU- 50 - HN GLU- 107 21.19 +/- 5.03 0.376% * 0.3501% (0.99 0.02 0.02) = 0.005% HG3 GLU- 107 - HN GLU- 18 15.31 +/- 3.68 0.865% * 0.1322% (0.37 0.02 0.02) = 0.005% HB2 LYS+ 113 - HN GLU- 18 13.30 +/- 3.40 1.885% * 0.0593% (0.17 0.02 1.11) = 0.004% HG3 GLU- 109 - HN GLU- 18 16.52 +/- 3.15 0.775% * 0.1276% (0.36 0.02 0.02) = 0.004% HG2 MET 126 - HN GLU- 18 21.60 +/- 7.76 2.676% * 0.0368% (0.10 0.02 0.02) = 0.004% HG3 GLU- 54 - HN GLU- 18 17.84 +/- 5.43 1.070% * 0.0802% (0.23 0.02 0.02) = 0.003% HB3 PRO 52 - HN GLU- 18 18.19 +/- 4.26 0.684% * 0.1147% (0.33 0.02 0.02) = 0.003% HG3 GLU- 54 - HN GLU- 107 22.43 +/- 6.76 0.293% * 0.2128% (0.60 0.02 0.02) = 0.002% HA1 GLY 58 - HN GLU- 107 21.69 +/- 5.50 0.489% * 0.1265% (0.36 0.02 0.02) = 0.002% HG2 MET 126 - HN GLU- 107 22.36 +/- 7.37 0.605% * 0.0976% (0.28 0.02 0.02) = 0.002% HG2 GLU- 56 - HN GLU- 107 23.87 +/- 6.17 0.262% * 0.1197% (0.34 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 18 18.12 +/- 4.91 0.520% * 0.0451% (0.13 0.02 0.02) = 0.001% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.68, 8.47, 124.23 ppm): 12 chemical-shift based assignments, quality = 0.358, support = 3.76, residual support = 8.92: HA ASN 89 - HN GLU- 18 6.66 +/- 2.92 25.955% * 30.2873% (0.14 6.08 16.25) = 54.294% kept HA ASN 119 - HN GLU- 107 15.59 +/- 5.30 7.644% * 37.2140% (0.99 1.03 0.14) = 19.647% kept HA ASN 89 - HN GLU- 107 9.34 +/- 1.84 14.983% * 14.8208% (0.36 1.12 0.18) = 15.337% kept HA LYS+ 120 - HN GLU- 107 15.43 +/- 6.75 9.228% * 12.1010% (0.31 1.08 0.62) = 7.712% kept HA TYR 83 - HN GLU- 18 12.24 +/- 3.59 10.072% * 3.3297% (0.31 0.29 0.02) = 2.316% kept HA TYR 83 - HN GLU- 107 12.45 +/- 4.43 6.987% * 0.6061% (0.83 0.02 0.02) = 0.292% kept HA ASN 119 - HN GLU- 18 14.76 +/- 4.50 8.655% * 0.2709% (0.37 0.02 0.02) = 0.162% kept HA THR 61 - HN GLU- 18 15.00 +/- 3.08 6.255% * 0.2586% (0.35 0.02 0.02) = 0.112% kept HA THR 61 - HN GLU- 107 23.12 +/- 4.37 1.253% * 0.6864% (0.94 0.02 0.02) = 0.059% HA ASP- 36 - HN GLU- 18 14.67 +/- 3.08 4.213% * 0.0932% (0.13 0.02 0.02) = 0.027% HA LYS+ 120 - HN GLU- 18 15.41 +/- 4.84 3.574% * 0.0844% (0.12 0.02 0.02) = 0.021% HA ASP- 36 - HN GLU- 107 22.89 +/- 5.60 1.181% * 0.2475% (0.34 0.02 0.02) = 0.020% Distance limit 5.16 A violated in 6 structures by 0.80 A, kept. Peak 247 (2.03, 8.47, 124.23 ppm): 32 chemical-shift based assignments, quality = 0.889, support = 3.22, residual support = 16.7: * O HB3 GLU- 107 - HN GLU- 107 3.44 +/- 0.46 24.731% * 85.2206% (1.00 10.0 2.85 12.35) = 87.696% kept O HB2 GLU- 18 - HN GLU- 18 3.40 +/- 0.54 25.872% * 10.9511% (0.13 10.0 6.05 50.07) = 11.789% kept HB3 PRO 31 - HN GLU- 18 7.96 +/- 1.88 3.789% * 1.5177% (0.30 1.0 1.18 0.20) = 0.239% kept HB VAL 105 - HN GLU- 107 6.58 +/- 0.78 4.025% * 0.9096% (0.28 1.0 0.77 0.02) = 0.152% kept HB3 GLU- 75 - HN GLU- 18 10.34 +/- 3.54 5.120% * 0.3563% (0.21 1.0 0.40 0.02) = 0.076% HB3 LYS+ 110 - HN GLU- 107 8.54 +/- 1.85 2.347% * 0.0822% (0.96 1.0 0.02 0.02) = 0.008% HG3 PRO 86 - HN GLU- 107 10.40 +/- 3.55 2.725% * 0.0682% (0.80 1.0 0.02 0.02) = 0.008% HG2 PRO 86 - HN GLU- 107 10.44 +/- 3.96 8.182% * 0.0169% (0.20 1.0 0.02 0.02) = 0.006% HG2 PRO 116 - HN GLU- 107 12.63 +/- 3.94 1.735% * 0.0482% (0.56 1.0 0.02 0.02) = 0.003% HG3 PRO 86 - HN GLU- 18 9.22 +/- 2.11 2.886% * 0.0257% (0.30 1.0 0.02 0.02) = 0.003% HB2 PRO 112 - HN GLU- 107 12.15 +/- 3.04 0.831% * 0.0585% (0.68 1.0 0.02 0.02) = 0.002% HB3 PRO 112 - HN GLU- 107 11.92 +/- 2.97 0.914% * 0.0517% (0.60 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN GLU- 107 14.47 +/- 3.55 0.890% * 0.0468% (0.55 1.0 0.02 0.02) = 0.002% HB2 PRO 112 - HN GLU- 18 12.91 +/- 3.79 1.468% * 0.0221% (0.26 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 18 13.55 +/- 3.54 1.021% * 0.0310% (0.36 1.0 0.02 0.02) = 0.001% HB3 PRO 112 - HN GLU- 18 12.73 +/- 3.72 1.606% * 0.0195% (0.23 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 18 10.84 +/- 2.66 1.653% * 0.0182% (0.21 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 18 9.66 +/- 2.27 3.167% * 0.0064% (0.07 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN GLU- 18 13.20 +/- 2.62 0.779% * 0.0257% (0.30 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 18 10.55 +/- 3.03 2.171% * 0.0089% (0.10 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - HN GLU- 18 13.82 +/- 3.45 1.109% * 0.0169% (0.20 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 107 17.59 +/- 3.04 0.257% * 0.0682% (0.80 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN GLU- 18 14.52 +/- 3.44 0.480% * 0.0310% (0.36 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 107 14.00 +/- 2.86 0.507% * 0.0291% (0.34 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN GLU- 107 22.07 +/- 3.83 0.215% * 0.0682% (0.80 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 18 14.94 +/- 3.50 0.433% * 0.0321% (0.37 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 107 21.95 +/- 4.70 0.138% * 0.0822% (0.96 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 18 16.68 +/- 3.22 0.378% * 0.0257% (0.30 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 107 24.17 +/- 4.11 0.117% * 0.0682% (0.80 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 107 22.26 +/- 4.60 0.122% * 0.0448% (0.52 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 24.78 +/- 5.23 0.121% * 0.0350% (0.41 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 17.96 +/- 2.76 0.212% * 0.0132% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 248 (8.16, 8.47, 124.23 ppm): 8 chemical-shift based assignments, quality = 0.435, support = 0.44, residual support = 0.459: HN LYS+ 120 - HN GLU- 107 15.00 +/- 6.26 16.255% * 60.1201% (0.48 0.47 0.62) = 69.627% kept HN ASN 119 - HN GLU- 107 15.59 +/- 5.15 10.680% * 25.7180% (0.17 0.56 0.14) = 19.570% kept HN SER 77 - HN GLU- 107 14.74 +/- 4.60 15.627% * 4.1981% (0.80 0.02 0.02) = 4.674% kept HN SER 77 - HN GLU- 18 13.41 +/- 3.88 17.721% * 1.5815% (0.30 0.02 0.02) = 1.997% kept HN SER 41 - HN GLU- 18 14.37 +/- 1.98 13.121% * 1.9360% (0.37 0.02 0.02) = 1.810% kept HN SER 41 - HN GLU- 107 23.21 +/- 4.42 3.484% * 5.1390% (0.98 0.02 0.02) = 1.276% kept HN LYS+ 120 - HN GLU- 18 14.88 +/- 4.65 10.876% * 0.9614% (0.18 0.02 0.02) = 0.745% kept HN ASN 119 - HN GLU- 18 14.40 +/- 4.22 12.236% * 0.3459% (0.07 0.02 0.02) = 0.302% kept Distance limit 5.26 A violated in 14 structures by 3.05 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 249 (8.21, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 250 (2.05, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 251 (4.21, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 252 (1.35, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 253 (1.52, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 254 (4.73, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 255 (1.66, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (4.24, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 257 (1.76, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 258 (3.05, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 259 (0.84, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 261 (8.29, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 262 (4.58, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 263 (4.74, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 264 (1.79, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 265 (4.23, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 266 (8.03, 8.03, 123.92 ppm): 1 diagonal assignment: HN ILE 19 - HN ILE 19 (0.94) kept Peak 267 (1.36, 8.03, 123.92 ppm): 10 chemical-shift based assignments, quality = 0.742, support = 1.48, residual support = 16.0: HG13 ILE 19 - HN ILE 19 3.66 +/- 0.99 31.623% * 21.8035% (1.00 0.84 28.91) = 43.115% kept HG LEU 74 - HN ILE 19 6.77 +/- 2.20 12.512% * 41.4594% (0.55 2.89 0.99) = 32.439% kept HB2 LEU 17 - HN ILE 19 5.23 +/- 1.06 14.996% * 8.0390% (0.64 0.48 1.45) = 7.538% kept HB3 LYS+ 20 - HN ILE 19 5.96 +/- 0.93 8.546% * 12.8826% (0.52 0.94 18.53) = 6.884% kept HB2 LYS+ 20 - HN ILE 19 5.44 +/- 1.06 14.211% * 6.8326% (0.25 1.06 18.53) = 6.072% kept HG3 LYS+ 20 - HN ILE 19 6.81 +/- 1.06 7.769% * 7.5728% (0.89 0.33 18.53) = 3.679% kept QB ALA 91 - HN ILE 19 8.52 +/- 2.22 6.873% * 0.4793% (0.92 0.02 0.02) = 0.206% kept HG3 ARG+ 22 - HN ILE 19 11.65 +/- 1.69 1.245% * 0.5180% (0.99 0.02 0.02) = 0.040% QG2 THR 39 - HN ILE 19 10.76 +/- 2.01 1.710% * 0.1602% (0.31 0.02 0.02) = 0.017% HG2 LYS+ 78 - HN ILE 19 16.75 +/- 2.81 0.515% * 0.2527% (0.48 0.02 0.02) = 0.008% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 268 (9.07, 8.43, 123.73 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 3.68, residual support = 27.0: T HN GLU- 54 - HN ARG+ 53 2.83 +/- 0.28 91.602% * 98.8322% (0.98 10.00 3.68 27.05) = 99.978% kept T HN GLU- 54 - HN CYS 123 23.28 +/- 8.44 1.328% * 0.9799% (0.98 10.00 0.02 0.02) = 0.014% HN LYS+ 66 - HN ARG+ 53 14.75 +/- 4.16 6.861% * 0.0943% (0.94 1.00 0.02 0.02) = 0.007% HN LYS+ 66 - HN CYS 123 25.62 +/- 5.15 0.210% * 0.0935% (0.93 1.00 0.02 0.02) = 0.000% Reference assignment not found: HN SER 124 - HN CYS 123 Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 269 (8.43, 8.43, 123.73 ppm): 2 diagonal assignments: * HN CYS 123 - HN CYS 123 (0.97) kept HN ARG+ 53 - HN ARG+ 53 (0.96) kept Peak 270 (1.77, 8.43, 123.73 ppm): 24 chemical-shift based assignments, quality = 0.984, support = 3.26, residual support = 13.2: * O HB3 ARG+ 53 - HN ARG+ 53 2.84 +/- 0.48 55.600% * 98.8171% (0.98 10.0 3.26 13.24) = 99.965% kept HB3 LYS+ 117 - HN CYS 123 12.48 +/- 4.85 11.593% * 0.0246% (0.25 1.0 0.02 0.02) = 0.005% HB2 ARG+ 84 - HN CYS 123 15.53 +/- 5.61 3.810% * 0.0718% (0.72 1.0 0.02 0.02) = 0.005% HB3 LYS+ 63 - HN ARG+ 53 12.81 +/- 4.83 4.971% * 0.0485% (0.48 1.0 0.02 0.02) = 0.004% HB2 LYS+ 117 - HN CYS 123 12.82 +/- 4.46 5.646% * 0.0305% (0.30 1.0 0.02 0.02) = 0.003% HB VAL 94 - HN CYS 123 18.51 +/- 6.17 2.822% * 0.0600% (0.60 1.0 0.02 0.02) = 0.003% HB3 ARG+ 53 - HN CYS 123 23.11 +/- 8.41 1.600% * 0.0980% (0.98 1.0 0.02 0.02) = 0.003% HB3 GLU- 18 - HN CYS 123 17.46 +/- 6.41 1.305% * 0.0980% (0.98 1.0 0.02 0.02) = 0.002% HB3 PRO 116 - HN CYS 123 14.67 +/- 4.08 1.352% * 0.0679% (0.68 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN ARG+ 53 16.89 +/- 6.10 2.295% * 0.0308% (0.31 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN ARG+ 53 17.60 +/- 4.56 0.616% * 0.0988% (0.98 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HN ARG+ 53 16.91 +/- 5.86 1.617% * 0.0249% (0.25 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HN CYS 123 17.52 +/- 5.11 1.136% * 0.0305% (0.30 1.0 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN ARG+ 53 16.99 +/- 5.32 1.056% * 0.0308% (0.31 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN ARG+ 53 15.97 +/- 2.11 0.495% * 0.0645% (0.64 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN CYS 123 18.93 +/- 6.83 1.161% * 0.0275% (0.27 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN ARG+ 53 16.81 +/- 4.17 0.452% * 0.0685% (0.68 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN CYS 123 21.21 +/- 6.26 0.429% * 0.0639% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN ARG+ 53 14.23 +/- 3.27 0.987% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN ARG+ 53 21.16 +/- 4.09 0.262% * 0.0605% (0.60 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN ARG+ 53 21.98 +/- 5.24 0.209% * 0.0724% (0.72 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 53 23.46 +/- 7.14 0.323% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN CYS 123 28.20 +/- 5.94 0.116% * 0.0481% (0.48 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN CYS 123 24.80 +/- 4.62 0.148% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 271 (2.23, 8.43, 123.73 ppm): 26 chemical-shift based assignments, quality = 0.986, support = 2.31, residual support = 5.93: * O HB3 PRO 52 - HN ARG+ 53 3.54 +/- 1.03 33.748% * 93.7970% (0.99 10.0 2.32 5.79) = 98.745% kept HG3 GLU- 54 - HN ARG+ 53 6.23 +/- 0.98 10.183% * 2.4893% (0.31 1.0 1.72 27.05) = 0.791% kept HG2 GLU- 56 - HN ARG+ 53 8.67 +/- 1.82 5.292% * 2.2754% (0.64 1.0 0.75 0.02) = 0.376% kept HG3 GLU- 107 - HN CYS 123 17.59 +/- 7.52 5.625% * 0.0807% (0.85 1.0 0.02 0.02) = 0.014% HB2 GLU- 50 - HN ARG+ 53 8.24 +/- 1.16 5.004% * 0.0783% (0.83 1.0 0.02 0.02) = 0.012% HA1 GLY 58 - HN ARG+ 53 8.64 +/- 2.47 9.530% * 0.0351% (0.37 1.0 0.02 0.02) = 0.010% HG3 GLU- 109 - HN CYS 123 18.43 +/- 6.99 3.917% * 0.0675% (0.72 1.0 0.02 0.02) = 0.008% HG3 MET 118 - HN CYS 123 11.73 +/- 2.90 1.890% * 0.0912% (0.97 1.0 0.02 0.02) = 0.005% HG2 GLU- 56 - HN CYS 123 25.37 +/- 8.95 2.823% * 0.0602% (0.64 1.0 0.02 0.02) = 0.005% HB VAL 80 - HN CYS 123 17.70 +/- 8.49 5.912% * 0.0259% (0.27 1.0 0.02 0.02) = 0.005% HG3 GLU- 109 - HN ARG+ 53 22.50 +/- 7.91 1.789% * 0.0681% (0.72 1.0 0.02 0.02) = 0.004% HB3 PRO 52 - HN CYS 123 24.14 +/- 9.22 1.118% * 0.0930% (0.98 1.0 0.02 0.02) = 0.003% HG3 MET 118 - HN ARG+ 53 17.66 +/- 5.89 1.110% * 0.0919% (0.97 1.0 0.02 0.02) = 0.003% HG3 GLU- 18 - HN CYS 123 17.63 +/- 6.22 1.153% * 0.0834% (0.88 1.0 0.02 0.02) = 0.003% HG3 MET 126 - HN CYS 123 11.71 +/- 1.33 1.296% * 0.0602% (0.64 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HN ARG+ 53 18.23 +/- 4.24 0.651% * 0.0841% (0.89 1.0 0.02 0.02) = 0.002% HG3 GLU- 75 - HN ARG+ 53 22.17 +/- 5.22 0.609% * 0.0866% (0.92 1.0 0.02 0.02) = 0.002% HG3 GLU- 75 - HN CYS 123 19.54 +/- 7.74 0.574% * 0.0858% (0.91 1.0 0.02 0.02) = 0.002% HG3 MET 126 - HN ARG+ 53 25.62 +/- 9.45 0.732% * 0.0607% (0.64 1.0 0.02 0.02) = 0.001% HB2 LYS+ 113 - HN CYS 123 17.25 +/- 5.34 2.403% * 0.0184% (0.19 1.0 0.02 0.02) = 0.001% HB2 LYS+ 113 - HN ARG+ 53 16.99 +/- 6.21 2.358% * 0.0186% (0.20 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HN CYS 123 22.84 +/- 6.74 0.329% * 0.0777% (0.82 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HN CYS 123 24.11 +/- 8.52 0.890% * 0.0287% (0.30 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN ARG+ 53 23.40 +/- 6.02 0.314% * 0.0814% (0.86 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN CYS 123 23.76 +/- 7.06 0.453% * 0.0348% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 80 - HN ARG+ 53 25.77 +/- 4.85 0.299% * 0.0261% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.18, support = 0.02, residual support = 0.02: HB VAL 99 - HN ASN 76 9.17 +/- 3.54 65.559% * 32.3569% (0.18 0.02 0.02) = 64.518% kept HB ILE 48 - HN ASN 76 18.70 +/- 3.47 17.821% * 35.2862% (0.19 0.02 0.02) = 19.126% kept HD3 LYS+ 55 - HN ASN 76 22.69 +/- 4.80 16.620% * 32.3569% (0.18 0.02 0.02) = 16.356% kept Distance limit 5.11 A violated in 15 structures by 3.64 A, eliminated. Peak unassigned. Peak 273 (8.29, 8.34, 123.66 ppm): 1 diagonal assignment: * HN ASN 76 - HN ASN 76 (0.07) kept Peak 274 (4.42, 8.24, 123.72 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 2.95, residual support = 8.63: * O HA LYS+ 66 - HN LEU 67 2.34 +/- 0.17 96.426% * 99.4993% (0.97 10.0 2.95 8.63) = 99.997% kept HA VAL 73 - HN LEU 67 11.88 +/- 2.65 1.446% * 0.0920% (0.89 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LEU 67 14.10 +/- 2.70 0.618% * 0.0739% (0.72 1.0 0.02 0.02) = 0.000% HA THR 24 - HN LEU 67 16.99 +/- 3.01 0.353% * 0.1011% (0.98 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN LEU 67 22.52 +/- 4.74 0.171% * 0.0975% (0.95 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LEU 67 15.67 +/- 2.94 0.510% * 0.0318% (0.31 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LEU 67 18.10 +/- 2.81 0.278% * 0.0502% (0.49 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN LEU 67 20.63 +/- 3.66 0.198% * 0.0542% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 275 (1.17, 8.24, 123.72 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 2.72, residual support = 15.0: * HB3 LYS+ 66 - HN LEU 67 3.91 +/- 0.70 51.656% * 28.5866% (1.00 2.37 8.63) = 63.630% kept HB ILE 68 - HN LEU 67 6.01 +/- 0.67 17.649% * 27.5551% (0.65 3.54 33.72) = 20.955% kept HG LEU 74 - HN LEU 67 10.51 +/- 3.67 8.336% * 38.7384% (0.98 3.30 16.29) = 13.914% kept HB2 LEU 74 - HN LEU 67 11.50 +/- 3.91 6.739% * 4.7220% (1.00 0.39 16.29) = 1.371% kept HG3 PRO 59 - HN LEU 67 10.59 +/- 3.25 9.148% * 0.1655% (0.69 0.02 0.02) = 0.065% QG2 THR 106 - HN LEU 67 16.69 +/- 3.71 6.473% * 0.2325% (0.97 0.02 0.02) = 0.065% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.46, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.974, support = 4.07, residual support = 46.3: * O HB3 LEU 67 - HN LEU 67 3.65 +/- 0.38 62.823% * 95.4564% (0.98 10.0 4.08 46.58) = 99.106% kept HG LEU 74 - HN LEU 67 10.51 +/- 3.67 11.971% * 4.4575% (0.28 1.0 3.30 16.29) = 0.882% kept QB ALA 70 - HN LEU 67 8.23 +/- 1.45 10.423% * 0.0474% (0.49 1.0 0.02 0.02) = 0.008% HB3 LYS+ 60 - HN LEU 67 8.94 +/- 2.43 11.093% * 0.0171% (0.18 1.0 0.02 0.02) = 0.003% HG LEU 90 - HN LEU 67 16.42 +/- 4.95 3.690% * 0.0217% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.76, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.485, support = 2.98, residual support = 13.5: * HG3 LYS+ 66 - HN LEU 67 4.34 +/- 0.59 39.466% * 44.2035% (0.53 3.01 8.63) = 67.022% kept QD1 ILE 68 - HN LEU 67 5.71 +/- 1.12 21.113% * 23.7966% (0.22 3.83 33.72) = 19.303% kept HG3 LYS+ 44 - HN LEU 67 9.00 +/- 3.18 16.484% * 12.1100% (0.98 0.44 3.03) = 7.669% kept HG LEU 74 - HN LEU 67 10.51 +/- 3.67 7.698% * 19.4635% (0.21 3.30 16.29) = 5.756% kept HG12 ILE 100 - HN LEU 67 11.64 +/- 4.73 15.239% * 0.4264% (0.76 0.02 0.02) = 0.250% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 278 (0.90, 8.24, 123.72 ppm): 13 chemical-shift based assignments, quality = 0.975, support = 4.77, residual support = 43.1: * QD1 LEU 67 - HN LEU 67 3.62 +/- 0.87 41.346% * 46.0436% (1.00 5.07 46.58) = 83.933% kept HG13 ILE 68 - HN LEU 67 7.16 +/- 0.50 6.740% * 32.9145% (1.00 3.63 33.72) = 9.781% kept HG LEU 74 - HN LEU 67 10.51 +/- 3.67 6.104% * 17.1084% (0.57 3.30 16.29) = 4.604% kept QG1 VAL 47 - HN LEU 67 7.51 +/- 2.84 15.360% * 1.8752% (0.98 0.21 0.02) = 1.270% kept QG2 VAL 47 - HN LEU 67 8.71 +/- 2.75 8.037% * 0.6526% (0.34 0.21 0.02) = 0.231% kept QG2 VAL 73 - HN LEU 67 11.07 +/- 2.38 3.474% * 0.6397% (0.57 0.12 0.02) = 0.098% QG2 VAL 99 - HN LEU 67 11.42 +/- 3.44 8.479% * 0.0957% (0.53 0.02 0.02) = 0.036% QG2 VAL 105 - HN LEU 67 13.76 +/- 3.05 2.213% * 0.1755% (0.97 0.02 0.02) = 0.017% QG1 VAL 40 - HN LEU 67 9.94 +/- 2.72 4.740% * 0.0506% (0.28 0.02 0.02) = 0.011% QG2 VAL 87 - HN LEU 67 14.31 +/- 2.62 1.218% * 0.1819% (1.00 0.02 0.02) = 0.010% QG1 VAL 122 - HN LEU 67 19.65 +/- 4.53 1.129% * 0.0885% (0.49 0.02 0.02) = 0.004% QG1 VAL 80 - HN LEU 67 17.00 +/- 3.85 0.712% * 0.1177% (0.65 0.02 0.02) = 0.004% QG2 VAL 125 - HN LEU 67 22.90 +/- 5.38 0.448% * 0.0561% (0.31 0.02 0.02) = 0.001% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.07, 8.24, 123.72 ppm): 3 chemical-shift based assignments, quality = 0.962, support = 3.28, residual support = 16.2: HG LEU 74 - HN LEU 67 10.51 +/- 3.67 48.195% * 99.3655% (0.96 3.30 16.29) = 99.551% kept QG2 THR 95 - HN LEU 67 11.07 +/- 2.88 41.900% * 0.4784% (0.76 0.02 0.02) = 0.417% kept QG2 THR 79 - HN LEU 67 17.98 +/- 3.64 9.905% * 0.1561% (0.25 0.02 0.02) = 0.032% Distance limit 5.34 A violated in 16 structures by 3.25 A, eliminated. Peak unassigned. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.55, residual support = 46.6: * O HA LEU 67 - HN LEU 67 2.87 +/- 0.05 100.000% *100.0000% (1.00 10.0 4.55 46.58) = 100.000% kept Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 16 chemical-shift based assignments, quality = 0.848, support = 0.637, residual support = 0.716: HB3 PRO 31 - HN LEU 67 7.19 +/- 2.43 17.422% * 37.7905% (0.97 0.81 0.54) = 51.123% kept HB3 GLU- 45 - HN LEU 67 8.72 +/- 3.09 13.007% * 17.2998% (0.99 0.36 1.00) = 17.473% kept HB VAL 62 - HN LEU 67 8.70 +/- 2.79 11.810% * 17.2168% (0.57 0.63 0.14) = 15.788% kept HB2 GLU- 45 - HN LEU 67 9.35 +/- 3.04 8.438% * 10.3797% (0.31 0.70 1.00) = 6.801% kept * HB2 LYS+ 44 - HN LEU 67 8.23 +/- 2.86 15.799% * 4.7226% (0.97 0.10 3.03) = 5.794% kept HB3 GLU- 75 - HN LEU 67 13.24 +/- 3.79 3.064% * 5.9557% (0.49 0.25 0.02) = 1.417% kept HB3 GLU- 107 - HN LEU 67 20.56 +/- 5.38 7.383% * 0.8879% (0.92 0.02 0.02) = 0.509% kept HG2 GLU- 64 - HN LEU 67 8.74 +/- 1.44 9.564% * 0.6222% (0.65 0.02 0.02) = 0.462% kept HB2 GLU- 18 - HN LEU 67 12.03 +/- 2.85 4.177% * 0.5446% (0.57 0.02 0.02) = 0.177% kept HB2 PRO 112 - HN LEU 67 18.40 +/- 3.22 1.352% * 0.8626% (0.90 0.02 0.02) = 0.091% HG2 PRO 116 - HN LEU 67 17.28 +/- 3.16 1.463% * 0.7702% (0.80 0.02 0.02) = 0.087% HG3 PRO 86 - HN LEU 67 16.08 +/- 3.07 1.806% * 0.5446% (0.57 0.02 0.02) = 0.076% HB3 PRO 112 - HN LEU 67 18.24 +/- 3.28 1.221% * 0.8034% (0.84 0.02 0.02) = 0.076% HG2 PRO 86 - HN LEU 67 16.62 +/- 3.30 1.807% * 0.3610% (0.38 0.02 0.02) = 0.051% HB VAL 105 - HN LEU 67 17.07 +/- 3.44 1.088% * 0.4682% (0.49 0.02 0.02) = 0.040% HB3 LYS+ 110 - HN LEU 67 20.76 +/- 4.80 0.597% * 0.7702% (0.80 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 282 (4.23, 8.33, 123.42 ppm): 15 chemical-shift based assignments, quality = 0.59, support = 0.02, residual support = 0.02: HA GLU- 18 - HN ASN 76 11.77 +/- 4.11 13.773% * 11.0178% (0.79 0.02 0.02) = 24.475% kept HA ASN 89 - HN ASN 76 11.08 +/- 2.12 10.503% * 10.2209% (0.73 0.02 0.02) = 17.313% kept HA VAL 73 - HN ASN 76 7.76 +/- 0.65 23.176% * 4.3016% (0.31 0.02 0.02) = 16.079% kept HA GLU- 54 - HN ASN 76 23.15 +/- 6.02 4.149% * 10.6566% (0.77 0.02 0.02) = 7.131% kept HA LYS+ 110 - HN ASN 76 16.99 +/- 3.55 4.566% * 9.2233% (0.66 0.02 0.02) = 6.793% kept HA ALA 42 - HN ASN 76 19.28 +/- 4.42 3.684% * 9.5784% (0.69 0.02 0.02) = 5.691% kept HA ASP- 82 - HN ASN 76 9.71 +/- 2.42 15.320% * 1.9338% (0.14 0.02 0.02) = 4.778% kept HA LYS+ 108 - HN ASN 76 17.01 +/- 3.97 4.909% * 5.8096% (0.42 0.02 0.02) = 4.600% kept HA2 GLY 114 - HN ASN 76 15.26 +/- 4.40 5.760% * 3.0702% (0.22 0.02 0.02) = 2.852% kept HA GLU- 109 - HN ASN 76 16.98 +/- 3.64 3.804% * 4.1443% (0.30 0.02 0.02) = 2.543% kept HA SER 49 - HN ASN 76 20.50 +/- 3.18 1.373% * 10.9446% (0.79 0.02 0.02) = 2.424% kept HB3 SER 49 - HN ASN 76 21.40 +/- 3.54 1.283% * 8.8420% (0.64 0.02 0.02) = 1.829% kept HA PRO 59 - HN ASN 76 21.69 +/- 4.55 1.605% * 6.2516% (0.45 0.02 0.02) = 1.618% kept HA LYS+ 44 - HN ASN 76 17.37 +/- 3.48 4.668% * 1.8202% (0.13 0.02 0.02) = 1.371% kept HA GLU- 56 - HN ASN 76 23.54 +/- 5.05 1.427% * 2.1853% (0.16 0.02 0.02) = 0.503% kept Distance limit 4.19 A violated in 15 structures by 2.27 A, eliminated. Peak unassigned. Peak 283 (1.96, 8.33, 123.42 ppm): 10 chemical-shift based assignments, quality = 0.3, support = 1.82, residual support = 2.39: * HB2 GLU- 75 - HN ASN 76 3.50 +/- 0.75 62.353% * 80.8810% (0.30 1.84 2.41) = 98.924% kept HB VAL 122 - HN ASN 76 17.03 +/- 8.08 1.770% * 8.5582% (0.77 0.08 0.02) = 0.297% kept HG3 PRO 116 - HN ASN 76 13.33 +/- 3.98 6.045% * 2.0994% (0.71 0.02 0.02) = 0.249% kept HG3 PRO 104 - HN ASN 76 9.64 +/- 2.56 6.189% * 1.8745% (0.64 0.02 0.02) = 0.228% kept HB2 PRO 116 - HN ASN 76 13.53 +/- 4.85 14.673% * 0.3612% (0.12 0.02 0.02) = 0.104% kept HG3 PRO 31 - HN ASN 76 13.71 +/- 2.99 2.077% * 1.4199% (0.48 0.02 0.02) = 0.058% HB3 LYS+ 55 - HN ASN 76 22.52 +/- 4.60 2.185% * 1.3253% (0.45 0.02 0.02) = 0.057% HB3 GLU- 109 - HN ASN 76 16.87 +/- 3.27 0.949% * 2.2946% (0.78 0.02 0.02) = 0.043% HG2 PRO 112 - HN ASN 76 15.72 +/- 4.28 2.364% * 0.4633% (0.16 0.02 0.02) = 0.021% HB2 LYS+ 108 - HN ASN 76 17.45 +/- 4.45 1.394% * 0.7225% (0.24 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.43, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 285 (2.93, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 286 (0.90, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 287 (8.11, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 288 (1.98, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (7.80, 7.80, 123.35 ppm): 1 diagonal assignment: * HN ALA 93 - HN ALA 93 (0.96) kept Peak 290 (1.37, 7.80, 123.35 ppm): 10 chemical-shift based assignments, quality = 0.721, support = 3.08, residual support = 3.03: * QB ALA 91 - HN ALA 93 2.67 +/- 0.35 89.154% * 59.5288% (0.72 3.11 3.07) = 98.691% kept HG LEU 74 - HN ALA 93 10.79 +/- 2.69 2.306% * 16.7265% (0.50 1.26 0.02) = 0.717% kept HG13 ILE 19 - HN ALA 93 11.98 +/- 2.50 2.357% * 4.5567% (0.48 0.36 0.02) = 0.200% kept HB3 LYS+ 20 - HN ALA 93 13.71 +/- 2.82 1.109% * 9.5535% (0.99 0.36 0.02) = 0.197% kept HB2 LYS+ 20 - HN ALA 93 13.28 +/- 2.64 1.146% * 8.0042% (0.89 0.34 0.02) = 0.171% kept HG2 LYS+ 78 - HN ALA 93 16.13 +/- 3.76 1.002% * 0.5265% (1.00 0.02 0.02) = 0.010% QG2 THR 39 - HN ALA 93 16.05 +/- 3.14 0.776% * 0.4980% (0.94 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN ALA 93 14.61 +/- 2.77 0.914% * 0.1976% (0.37 0.02 0.02) = 0.003% HG3 LYS+ 20 - HN ALA 93 14.59 +/- 2.82 0.868% * 0.1313% (0.25 0.02 0.02) = 0.002% HG3 ARG+ 22 - HN ALA 93 18.79 +/- 1.92 0.369% * 0.2770% (0.52 0.02 0.02) = 0.002% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.30, 7.80, 123.35 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 1.9, residual support = 1.08: HA VAL 73 - HN ALA 93 7.81 +/- 3.94 24.464% * 25.7573% (0.82 1.85 0.74) = 29.523% kept HA LEU 90 - HN ALA 93 5.83 +/- 0.93 27.647% * 22.3101% (0.64 2.03 0.60) = 28.899% kept HA ASN 89 - HN ALA 93 7.20 +/- 1.12 15.860% * 34.3257% (0.85 2.37 2.56) = 25.507% kept HA PRO 104 - HN ALA 93 7.35 +/- 2.31 20.162% * 16.8950% (0.99 1.00 0.21) = 15.960% kept HA THR 106 - HN ALA 93 10.40 +/- 2.42 7.263% * 0.1653% (0.48 0.02 0.02) = 0.056% HA PRO 112 - HN ALA 93 15.72 +/- 4.35 3.345% * 0.2332% (0.68 0.02 0.02) = 0.037% HA ILE 29 - HN ALA 93 16.32 +/- 2.91 1.258% * 0.3134% (0.92 0.02 0.02) = 0.018% Distance limit 4.34 A violated in 0 structures by 0.29 A, kept. Peak 292 (8.46, 7.80, 123.35 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 3.24, residual support = 14.3: * T HN GLY 92 - HN ALA 93 2.76 +/- 0.31 84.344% * 96.3233% (0.92 10.00 3.25 14.30) = 99.773% kept HN LEU 74 - HN ALA 93 9.11 +/- 3.48 5.162% * 3.4208% (0.64 1.00 1.01 0.02) = 0.217% kept HN GLU- 107 - HN ALA 93 11.33 +/- 2.73 3.480% * 0.1043% (1.00 1.00 0.02 0.02) = 0.004% HN LYS+ 113 - HN ALA 93 15.00 +/- 4.47 2.413% * 0.1007% (0.96 1.00 0.02 0.02) = 0.003% HN GLU- 18 - HN ALA 93 9.81 +/- 2.70 4.600% * 0.0508% (0.48 1.00 0.02 0.02) = 0.003% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 293 (3.96, 7.80, 123.35 ppm): 9 chemical-shift based assignments, quality = 0.877, support = 1.78, residual support = 3.34: * O HA ALA 93 - HN ALA 93 2.93 +/- 0.02 52.218% * 70.6084% (1.00 10.0 1.64 1.36) = 83.682% kept O HA1 GLY 92 - HN ALA 93 3.37 +/- 0.22 34.874% * 19.1625% (0.22 10.0 2.49 14.30) = 15.167% kept HA ASN 89 - HN ALA 93 7.20 +/- 1.12 5.064% * 9.9603% (0.97 1.0 2.37 2.56) = 1.145% kept HA1 GLY 114 - HN ALA 93 14.95 +/- 4.46 1.810% * 0.0557% (0.64 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HN ALA 93 14.18 +/- 3.59 0.829% * 0.0824% (0.95 1.0 0.02 0.02) = 0.002% HB THR 95 - HN ALA 93 8.29 +/- 1.17 2.992% * 0.0192% (0.22 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN ALA 93 17.78 +/- 6.19 1.678% * 0.0151% (0.17 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN ALA 93 17.83 +/- 2.64 0.283% * 0.0845% (0.98 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN ALA 93 20.03 +/- 3.49 0.252% * 0.0120% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 294 (3.81, 7.80, 123.35 ppm): 8 chemical-shift based assignments, quality = 0.609, support = 2.49, residual support = 14.0: * O HA2 GLY 92 - HN ALA 93 3.27 +/- 0.20 76.957% * 85.0942% (0.60 10.0 2.49 14.30) = 97.758% kept HA ASN 89 - HN ALA 93 7.20 +/- 1.12 10.444% * 14.2387% (0.85 1.0 2.37 2.56) = 2.220% kept HD3 PRO 112 - HN ALA 93 14.98 +/- 5.20 5.603% * 0.1258% (0.89 1.0 0.02 0.02) = 0.011% HD3 PRO 116 - HN ALA 93 14.49 +/- 3.56 4.925% * 0.1123% (0.80 1.0 0.02 0.02) = 0.008% HB3 SER 41 - HN ALA 93 20.40 +/- 3.23 0.464% * 0.1391% (0.99 1.0 0.02 0.02) = 0.001% HA GLU- 45 - HN ALA 93 20.09 +/- 2.87 0.438% * 0.1400% (0.99 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN ALA 93 20.03 +/- 3.49 0.564% * 0.0938% (0.66 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN ALA 93 17.83 +/- 2.64 0.606% * 0.0561% (0.40 1.0 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.23, 7.80, 123.35 ppm): 10 chemical-shift based assignments, quality = 0.861, support = 2.88, residual support = 3.28: * HN VAL 94 - HN ALA 93 3.48 +/- 0.39 68.603% * 76.6490% (0.86 1.00 2.96 3.40) = 96.609% kept HN VAL 105 - HN ALA 93 7.63 +/- 1.63 10.225% * 17.2048% (0.83 1.00 0.69 0.02) = 3.232% kept T HN GLU- 45 - HN ALA 93 18.50 +/- 2.70 0.708% * 3.6239% (0.60 10.00 0.02 0.02) = 0.047% HN LYS+ 81 - HN ALA 93 15.51 +/- 3.26 5.816% * 0.4104% (0.68 1.00 0.02 0.02) = 0.044% HN GLY 58 - HN ALA 93 21.59 +/- 6.44 2.598% * 0.4784% (0.80 1.00 0.02 0.02) = 0.023% HN MET 118 - HN ALA 93 16.94 +/- 3.97 1.722% * 0.4339% (0.72 1.00 0.02 0.02) = 0.014% HN THR 106 - HN ALA 93 9.79 +/- 2.41 6.119% * 0.1046% (0.17 1.00 0.02 0.02) = 0.012% HN LEU 67 - HN ALA 93 15.63 +/- 3.13 1.035% * 0.4104% (0.68 1.00 0.02 0.02) = 0.008% HN LYS+ 117 - HN ALA 93 16.00 +/- 3.89 2.639% * 0.1330% (0.22 1.00 0.02 0.02) = 0.006% HN SER 49 - HN ALA 93 20.29 +/- 3.15 0.535% * 0.5515% (0.92 1.00 0.02 0.02) = 0.005% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 10 chemical-shift based assignments, quality = 0.813, support = 2.26, residual support = 2.21: HA ASN 89 - HN ALA 93 7.20 +/- 1.12 31.449% * 81.0693% (0.95 2.37 2.56) = 81.157% kept HA VAL 73 - HN ALA 93 7.81 +/- 3.94 36.906% * 15.6246% (0.23 1.85 0.74) = 18.356% kept HA ASP- 82 - HN ALA 93 14.53 +/- 3.47 10.255% * 0.6807% (0.94 0.02 0.02) = 0.222% kept HA MET 126 - HN ALA 93 22.70 +/- 7.52 4.829% * 0.6011% (0.83 0.02 0.02) = 0.092% HA GLU- 109 - HN ALA 93 14.84 +/- 3.73 4.880% * 0.5225% (0.72 0.02 0.02) = 0.081% HA LYS+ 110 - HN ALA 93 15.36 +/- 3.95 4.269% * 0.2001% (0.28 0.02 0.02) = 0.027% HA GLU- 64 - HN ALA 93 23.05 +/- 3.41 1.118% * 0.7132% (0.99 0.02 0.02) = 0.025% HA LYS+ 44 - HN ALA 93 17.83 +/- 2.64 2.335% * 0.1869% (0.26 0.02 0.02) = 0.014% HB3 SER 49 - HN ALA 93 21.65 +/- 3.92 1.944% * 0.2221% (0.31 0.02 0.02) = 0.014% HA ALA 42 - HN ALA 93 19.49 +/- 3.41 2.016% * 0.1794% (0.25 0.02 0.02) = 0.012% Distance limit 5.31 A violated in 4 structures by 0.59 A, kept. Peak 297 (7.58, 7.59, 122.90 ppm): 1 diagonal assignment: * HN LYS+ 78 - HN LYS+ 78 (0.92) kept Peak 298 (8.15, 7.59, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 4.18, residual support = 13.1: * T HN SER 77 - HN LYS+ 78 3.04 +/- 0.37 98.650% * 99.7641% (0.90 10.00 4.18 13.07) = 99.998% kept T HN GLY 26 - HN LYS+ 78 19.89 +/- 3.49 0.755% * 0.1782% (0.16 10.00 0.02 0.02) = 0.001% HN SER 41 - HN LYS+ 78 21.83 +/- 4.19 0.595% * 0.0576% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.38, 7.59, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.65, residual support = 36.2: * O HB2 LYS+ 78 - HN LYS+ 78 2.78 +/- 0.50 99.054% * 99.8399% (0.92 10.0 5.65 36.15) = 99.999% kept HB3 ASP- 28 - HN LYS+ 78 16.46 +/- 3.51 0.666% * 0.0922% (0.85 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 78 23.34 +/- 4.51 0.280% * 0.0679% (0.63 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 300 (4.53, 7.59, 122.90 ppm): 7 chemical-shift based assignments, quality = 0.918, support = 4.79, residual support = 36.1: * O HA LYS+ 78 - HN LYS+ 78 2.63 +/- 0.27 77.919% * 94.8629% (0.92 10.0 4.82 36.15) = 99.008% kept HA THR 79 - HN LYS+ 78 4.96 +/- 0.52 14.932% * 4.9431% (0.38 1.0 2.53 32.23) = 0.989% kept HA LEU 17 - HN LYS+ 78 14.97 +/- 4.71 2.141% * 0.0425% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 78 10.35 +/- 1.58 2.179% * 0.0267% (0.26 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 78 13.15 +/- 2.29 1.025% * 0.0535% (0.52 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HN LYS+ 78 24.64 +/- 5.50 1.538% * 0.0356% (0.35 1.0 0.02 0.02) = 0.001% HB THR 46 - HN LYS+ 78 21.37 +/- 4.67 0.266% * 0.0356% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.62, 7.59, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.914, support = 4.15, residual support = 36.1: * HG3 LYS+ 78 - HN LYS+ 78 4.33 +/- 0.23 59.217% * 97.0396% (0.91 4.16 36.15) = 99.731% kept HG12 ILE 101 - HN LYS+ 78 8.88 +/- 2.25 15.874% * 0.4341% (0.85 0.02 0.02) = 0.120% kept HB ILE 100 - HN LYS+ 78 12.21 +/- 3.14 9.554% * 0.4341% (0.85 0.02 0.02) = 0.072% HB3 LEU 17 - HN LYS+ 78 15.35 +/- 4.86 5.347% * 0.2662% (0.52 0.02 0.02) = 0.025% HB2 LEU 67 - HN LYS+ 78 18.79 +/- 4.32 2.698% * 0.4341% (0.85 0.02 0.02) = 0.020% HD3 LYS+ 32 - HN LYS+ 78 20.05 +/- 3.74 2.564% * 0.2108% (0.41 0.02 0.02) = 0.009% HG2 LYS+ 110 - HN LYS+ 78 19.03 +/- 3.96 1.287% * 0.3593% (0.71 0.02 0.02) = 0.008% HG3 LYS+ 110 - HN LYS+ 78 19.08 +/- 3.94 1.165% * 0.3414% (0.67 0.02 0.02) = 0.007% HG LEU 23 - HN LYS+ 78 18.58 +/- 3.03 0.945% * 0.4079% (0.80 0.02 0.02) = 0.007% HB3 ARG+ 22 - HN LYS+ 78 17.03 +/- 3.50 1.348% * 0.0726% (0.14 0.02 0.02) = 0.002% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.847, support = 5.1, residual support = 35.8: * O HB3 LYS+ 78 - HN LYS+ 78 3.17 +/- 0.48 57.099% * 95.9668% (0.85 10.0 5.13 36.15) = 99.034% kept HB2 ASP- 82 - HN LYS+ 78 7.30 +/- 2.10 17.053% * 2.6627% (0.28 1.0 1.66 2.92) = 0.821% kept HB3 GLU- 75 - HN LYS+ 78 6.86 +/- 1.06 7.109% * 1.0344% (0.55 1.0 0.34 0.02) = 0.133% kept HG2 PRO 104 - HN LYS+ 78 12.05 +/- 2.60 3.501% * 0.0832% (0.74 1.0 0.02 0.02) = 0.005% HB3 PRO 104 - HN LYS+ 78 11.95 +/- 3.63 11.577% * 0.0182% (0.16 1.0 0.02 0.02) = 0.004% HG3 GLN 102 - HN LYS+ 78 13.41 +/- 3.00 1.210% * 0.0714% (0.63 1.0 0.02 0.02) = 0.002% HG2 GLN 102 - HN LYS+ 78 13.49 +/- 2.75 1.033% * 0.0355% (0.31 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN LYS+ 78 16.25 +/- 3.60 0.665% * 0.0506% (0.45 1.0 0.02 0.02) = 0.001% HB VAL 47 - HN LYS+ 78 21.70 +/- 4.50 0.455% * 0.0506% (0.45 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 78 23.34 +/- 4.51 0.297% * 0.0266% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.37, 7.59, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.904, support = 4.85, residual support = 36.1: * HG2 LYS+ 78 - HN LYS+ 78 4.32 +/- 0.17 66.724% * 97.5299% (0.90 4.86 36.15) = 99.882% kept QB ALA 91 - HN LYS+ 78 11.97 +/- 2.95 6.291% * 0.3420% (0.77 0.02 0.02) = 0.033% HG LEU 74 - HN LYS+ 78 10.64 +/- 1.45 5.960% * 0.2092% (0.47 0.02 0.02) = 0.019% HB3 LYS+ 20 - HN LYS+ 78 14.64 +/- 2.68 2.366% * 0.4059% (0.91 0.02 0.02) = 0.015% HB2 LYS+ 20 - HN LYS+ 78 14.26 +/- 2.48 2.533% * 0.3279% (0.74 0.02 0.02) = 0.013% QG2 THR 39 - HN LYS+ 78 18.52 +/- 3.97 1.515% * 0.3552% (0.80 0.02 0.02) = 0.008% HG3 LYS+ 20 - HN LYS+ 78 14.13 +/- 2.90 3.166% * 0.1397% (0.31 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN LYS+ 78 13.68 +/- 2.66 3.872% * 0.1138% (0.26 0.02 0.02) = 0.007% HG3 ARG+ 22 - HN LYS+ 78 17.69 +/- 3.55 1.571% * 0.2649% (0.60 0.02 0.02) = 0.006% HG13 ILE 19 - HN LYS+ 78 15.88 +/- 1.75 1.660% * 0.2484% (0.56 0.02 0.02) = 0.006% HB2 LEU 17 - HN LYS+ 78 15.20 +/- 4.52 4.341% * 0.0632% (0.14 0.02 0.02) = 0.004% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 304 (6.73, 7.59, 122.90 ppm): 2 chemical-shift based assignments, quality = 0.827, support = 1.11, residual support = 3.49: * QE TYR 83 - HN LYS+ 78 5.93 +/- 2.17 93.469% * 98.9560% (0.83 1.11 3.49) = 99.926% kept HZ3 TRP 51 - HN LYS+ 78 19.71 +/- 2.77 6.531% * 1.0440% (0.49 0.02 0.02) = 0.074% Distance limit 5.49 A violated in 5 structures by 1.09 A, kept. Peak 305 (4.76, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 306 (4.27, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 307 (4.31, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 308 (4.75, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 309 (8.22, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 310 (1.80, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 311 (8.93, 8.94, 123.00 ppm): 1 diagonal assignment: * HN PHE 21 - HN PHE 21 (0.92) kept Peak 312 (4.70, 8.94, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 1.76, residual support = 1.11: * HA2 GLY 30 - HN PHE 21 5.93 +/- 1.86 42.738% * 61.5000% (0.76 1.94 1.40) = 74.954% kept HA PRO 31 - HN PHE 21 7.35 +/- 1.56 26.673% * 26.6128% (0.45 1.43 0.30) = 20.243% kept HA ASN 89 - HN PHE 21 11.02 +/- 2.93 16.203% * 8.0480% (0.34 0.57 0.02) = 3.719% kept HA THR 61 - HN PHE 21 11.25 +/- 2.08 10.495% * 3.4976% (0.53 0.16 0.02) = 1.047% kept HA ASN 119 - HN PHE 21 16.36 +/- 3.35 3.891% * 0.3416% (0.41 0.02 0.02) = 0.038% Distance limit 4.43 A violated in 5 structures by 0.96 A, kept. Peak 313 (1.35, 8.94, 123.00 ppm): 8 chemical-shift based assignments, quality = 0.806, support = 3.16, residual support = 11.8: * HG3 LYS+ 20 - HN PHE 21 3.74 +/- 1.32 33.908% * 42.9247% (0.96 3.37 13.66) = 68.827% kept HB3 LYS+ 20 - HN PHE 21 3.60 +/- 0.74 34.176% * 8.5046% (0.17 3.68 13.66) = 13.744% kept HG LEU 74 - HN PHE 21 7.77 +/- 2.07 5.507% * 23.8612% (0.58 3.09 1.93) = 6.214% kept HG3 ARG+ 22 - HN PHE 21 6.46 +/- 0.81 10.576% * 12.4147% (0.73 1.30 6.45) = 6.209% kept HG13 ILE 19 - HN PHE 21 7.02 +/- 1.10 8.804% * 11.8566% (0.76 1.18 0.43) = 4.936% kept HB2 LEU 17 - HN PHE 21 9.43 +/- 2.19 4.768% * 0.2587% (0.98 0.02 0.02) = 0.058% QB ALA 91 - HN PHE 21 11.97 +/- 2.01 1.667% * 0.1388% (0.53 0.02 0.02) = 0.011% HG2 LYS+ 78 - HN PHE 21 17.98 +/- 2.68 0.593% * 0.0407% (0.15 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 314 (9.29, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.767, support = 2.71, residual support = 38.8: * T HN ILE 29 - HN PHE 21 3.66 +/- 1.81 68.550% * 96.5090% (0.76 10.00 2.74 39.40) = 98.368% kept HN LEU 23 - HN PHE 21 5.91 +/- 0.75 31.450% * 3.4910% (1.00 1.00 0.55 0.02) = 1.632% kept Distance limit 5.09 A violated in 0 structures by 0.01 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 4 chemical-shift based assignments, quality = 0.994, support = 3.16, residual support = 25.5: * O HB3 PHE 21 - HN PHE 21 3.23 +/- 0.45 66.778% * 83.8679% (1.00 10.0 3.10 26.27) = 93.794% kept HE3 LYS+ 20 - HN PHE 21 5.32 +/- 0.98 23.149% * 15.9728% (0.92 1.0 4.13 13.66) = 6.192% kept HB3 ASP- 115 - HN PHE 21 12.01 +/- 4.50 5.886% * 0.0793% (0.94 1.0 0.02 0.02) = 0.008% HA1 GLY 58 - HN PHE 21 11.70 +/- 3.13 4.187% * 0.0800% (0.95 1.0 0.02 0.02) = 0.006% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.89, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.979, support = 4.38, residual support = 26.3: * QD PHE 21 - HN PHE 21 2.72 +/- 1.00 94.942% * 99.5973% (0.98 4.38 26.27) = 99.978% kept HD21 ASN 119 - HN PHE 21 16.03 +/- 4.42 5.058% * 0.4027% (0.87 0.02 0.02) = 0.022% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 317 (0.98, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 3.55, residual support = 11.2: * HG2 LYS+ 20 - HN PHE 21 3.94 +/- 0.68 63.412% * 44.1139% (0.53 3.68 13.66) = 78.775% kept HG LEU 74 - HN PHE 21 7.77 +/- 2.07 13.465% * 55.7593% (0.79 3.09 1.93) = 21.142% kept QG1 VAL 99 - HN PHE 21 8.00 +/- 2.32 23.123% * 0.1267% (0.28 0.02 0.02) = 0.083% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 318 (5.26, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 2.83, residual support = 26.3: * O HA PHE 21 - HN PHE 21 2.90 +/- 0.05 100.000% *100.0000% (0.92 10.0 2.83 26.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 14 chemical-shift based assignments, quality = 0.174, support = 3.7, residual support = 29.0: O HB2 LYS+ 117 - HN LYS+ 117 3.21 +/- 0.62 27.408% * 35.2209% (0.19 10.0 3.57 35.06) = 39.932% kept O HB3 LYS+ 117 - HN LYS+ 117 3.35 +/- 0.49 24.322% * 35.2209% (0.19 10.0 3.57 35.06) = 35.437% kept O HB3 PRO 116 - HN LYS+ 117 3.68 +/- 0.76 20.572% * 26.9767% (0.14 10.0 4.03 8.86) = 22.957% kept HD3 LYS+ 117 - HN LYS+ 117 4.36 +/- 1.18 17.151% * 2.3493% (0.05 1.0 4.79 35.06) = 1.667% kept HB3 LYS+ 108 - HN LYS+ 117 16.76 +/- 5.20 1.484% * 0.0353% (0.19 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN LYS+ 117 10.04 +/- 1.70 1.079% * 0.0352% (0.19 1.0 0.02 0.02) = 0.002% HB VAL 73 - HN LYS+ 117 15.21 +/- 4.64 4.065% * 0.0070% (0.04 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HN LYS+ 117 14.50 +/- 4.07 0.808% * 0.0200% (0.11 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN LYS+ 117 12.69 +/- 4.28 1.270% * 0.0120% (0.06 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN LYS+ 117 15.23 +/- 4.48 0.436% * 0.0283% (0.15 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 117 16.82 +/- 4.88 0.621% * 0.0158% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 18.80 +/- 3.78 0.246% * 0.0341% (0.18 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 16.24 +/- 4.70 0.452% * 0.0120% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 22.16 +/- 4.12 0.086% * 0.0326% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 320 (8.21, 8.20, 122.83 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.17) kept Peak 321 (0.86, 8.20, 122.83 ppm): 12 chemical-shift based assignments, quality = 0.144, support = 3.52, residual support = 34.5: HG3 LYS+ 117 - HN LYS+ 117 4.06 +/- 0.68 26.660% * 50.0296% (0.16 3.57 35.06) = 53.403% kept HG2 LYS+ 117 - HN LYS+ 117 3.98 +/- 0.93 27.332% * 41.1432% (0.13 3.57 35.06) = 45.025% kept HB ILE 101 - HN LYS+ 117 11.33 +/- 4.45 9.700% * 1.7851% (0.18 0.11 0.02) = 0.693% kept QD1 LEU 90 - HN LYS+ 117 11.03 +/- 3.83 4.932% * 2.2359% (0.18 0.14 0.02) = 0.442% kept HG LEU 74 - HN LYS+ 117 12.89 +/- 3.78 1.470% * 3.7863% (0.08 0.51 0.02) = 0.223% kept QG2 ILE 100 - HN LYS+ 117 11.62 +/- 3.31 7.719% * 0.3095% (0.17 0.02 0.02) = 0.096% QG2 VAL 122 - HN LYS+ 117 10.23 +/- 3.35 7.682% * 0.2169% (0.12 0.02 0.02) = 0.067% QG2 VAL 47 - HN LYS+ 117 15.04 +/- 4.25 3.932% * 0.1035% (0.06 0.02 0.02) = 0.016% QD1 ILE 29 - HN LYS+ 117 10.47 +/- 3.01 4.155% * 0.0836% (0.05 0.02 0.02) = 0.014% QG1 VAL 122 - HN LYS+ 117 10.42 +/- 3.23 4.288% * 0.0663% (0.04 0.02 0.02) = 0.011% QG2 VAL 125 - HN LYS+ 117 15.64 +/- 3.98 1.145% * 0.1144% (0.06 0.02 0.02) = 0.005% QG1 VAL 40 - HN LYS+ 117 17.78 +/- 3.24 0.986% * 0.1258% (0.07 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 322 (1.75, 8.36, 122.79 ppm): 6 chemical-shift based assignments, quality = 0.75, support = 0.02, residual support = 0.02: HB2 ARG+ 84 - HN LYS+ 108 13.39 +/- 5.71 30.507% * 27.3313% (0.84 0.02 0.02) = 41.091% kept HB VAL 94 - HN LYS+ 108 14.28 +/- 3.34 22.863% * 30.2057% (0.92 0.02 0.02) = 34.034% kept HB3 GLU- 18 - HN LYS+ 108 16.08 +/- 3.33 17.521% * 10.0994% (0.31 0.02 0.02) = 8.721% kept HB3 GLU- 50 - HN LYS+ 108 21.45 +/- 6.75 9.889% * 17.2155% (0.53 0.02 0.02) = 8.389% kept HB3 ARG+ 53 - HN LYS+ 108 22.41 +/- 6.16 11.987% * 10.0994% (0.31 0.02 0.02) = 5.966% kept HB ILE 48 - HN LYS+ 108 22.34 +/- 4.48 7.233% * 5.0488% (0.15 0.02 0.02) = 1.800% kept Distance limit 4.47 A violated in 16 structures by 4.97 A, eliminated. Peak unassigned. Peak 323 (4.25, 8.36, 122.79 ppm): 19 chemical-shift based assignments, quality = 1.0, support = 4.36, residual support = 29.9: * O HA LYS+ 108 - HN LYS+ 108 2.60 +/- 0.31 79.777% * 99.1589% (1.00 10.0 4.36 29.91) = 99.990% kept HA ASN 89 - HN LYS+ 108 11.45 +/- 2.12 1.407% * 0.0903% (0.91 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN LYS+ 108 12.89 +/- 4.76 3.926% * 0.0276% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 110 - HN LYS+ 108 7.90 +/- 0.78 3.691% * 0.0221% (0.22 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN LYS+ 108 15.21 +/- 3.33 0.886% * 0.0889% (0.90 1.0 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 108 11.56 +/- 3.72 2.575% * 0.0196% (0.20 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 108 15.02 +/- 3.54 0.979% * 0.0480% (0.48 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN LYS+ 108 16.05 +/- 3.63 0.805% * 0.0561% (0.57 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN LYS+ 108 23.76 +/- 7.97 0.445% * 0.0989% (1.00 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 108 12.04 +/- 3.51 2.002% * 0.0174% (0.18 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 108 24.08 +/- 6.80 0.368% * 0.0794% (0.80 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 108 22.56 +/- 7.02 0.418% * 0.0681% (0.69 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 108 15.88 +/- 2.89 0.447% * 0.0561% (0.57 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 108 24.05 +/- 5.77 0.641% * 0.0247% (0.25 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 108 23.13 +/- 7.10 0.767% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 108 23.13 +/- 5.23 0.189% * 0.0601% (0.61 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 23.27 +/- 6.24 0.351% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 108 23.86 +/- 5.42 0.182% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 24.41 +/- 4.55 0.143% * 0.0247% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.74, 8.36, 122.79 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 0.02, residual support = 0.02: HA MET 118 - HN LYS+ 108 16.58 +/- 4.65 23.569% * 27.3614% (0.69 0.02 0.02) = 35.205% kept HA ASN 89 - HN LYS+ 108 11.45 +/- 2.12 42.651% * 12.0247% (0.30 0.02 0.02) = 27.998% kept HA PRO 31 - HN LYS+ 108 19.95 +/- 3.38 11.198% * 24.1598% (0.61 0.02 0.02) = 14.769% kept HA VAL 40 - HN LYS+ 108 23.23 +/- 3.99 10.608% * 24.1598% (0.61 0.02 0.02) = 13.991% kept HA2 GLY 30 - HN LYS+ 108 19.95 +/- 3.71 11.974% * 12.2943% (0.31 0.02 0.02) = 8.037% kept Distance limit 4.78 A violated in 20 structures by 5.62 A, eliminated. Peak unassigned. Peak 325 (1.42, 8.36, 122.79 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 3.66, residual support = 29.9: * HG3 LYS+ 108 - HN LYS+ 108 4.12 +/- 0.37 74.356% * 96.4940% (1.00 3.66 29.91) = 99.879% kept HG LEU 90 - HN LYS+ 108 13.05 +/- 3.99 9.436% * 0.2774% (0.53 0.02 0.02) = 0.036% HD3 LYS+ 113 - HN LYS+ 108 14.69 +/- 3.29 3.765% * 0.4573% (0.87 0.02 0.02) = 0.024% HD3 LYS+ 44 - HN LYS+ 108 24.04 +/- 5.20 2.267% * 0.5272% (1.00 0.02 0.02) = 0.017% HB3 LYS+ 60 - HN LYS+ 108 24.27 +/- 7.14 1.970% * 0.3198% (0.61 0.02 0.02) = 0.009% HG3 LYS+ 55 - HN LYS+ 108 23.57 +/- 6.67 1.375% * 0.4403% (0.84 0.02 0.02) = 0.008% QG2 THR 38 - HN LYS+ 108 18.94 +/- 3.46 1.255% * 0.4029% (0.76 0.02 0.02) = 0.007% HG LEU 74 - HN LYS+ 108 15.42 +/- 3.07 2.285% * 0.1988% (0.38 0.02 0.02) = 0.006% QB ALA 37 - HN LYS+ 108 21.51 +/- 4.55 0.991% * 0.4029% (0.76 0.02 0.02) = 0.006% QB ALA 42 - HN LYS+ 108 19.98 +/- 3.81 1.091% * 0.3621% (0.69 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN LYS+ 108 18.33 +/- 2.94 1.209% * 0.1174% (0.22 0.02 0.02) = 0.002% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: * HN LYS+ 108 - HN LYS+ 108 (0.61) kept Peak 327 (2.00, 8.36, 122.79 ppm): 13 chemical-shift based assignments, quality = 0.431, support = 3.82, residual support = 28.3: * O HB2 LYS+ 108 - HN LYS+ 108 2.80 +/- 0.43 39.334% * 92.3134% (0.45 10.0 3.88 29.91) = 93.192% kept HB3 GLU- 107 - HN LYS+ 108 2.82 +/- 0.78 42.817% * 6.1186% (0.20 1.0 3.00 6.78) = 6.724% kept HG2 PRO 86 - HN LYS+ 108 11.66 +/- 4.33 8.033% * 0.2059% (1.00 1.0 0.02 0.02) = 0.042% HB VAL 105 - HN LYS+ 108 8.41 +/- 1.22 3.632% * 0.2018% (0.98 1.0 0.02 0.02) = 0.019% HG2 PRO 116 - HN LYS+ 108 13.58 +/- 4.09 2.079% * 0.1574% (0.76 1.0 0.02 0.02) = 0.008% HB3 PRO 112 - HN LYS+ 108 11.98 +/- 2.67 1.167% * 0.1495% (0.73 1.0 0.02 0.02) = 0.004% HB2 PRO 112 - HN LYS+ 108 12.24 +/- 2.72 1.176% * 0.1332% (0.65 1.0 0.02 0.02) = 0.004% HB2 GLU- 18 - HN LYS+ 108 16.09 +/- 3.16 0.453% * 0.1948% (0.95 1.0 0.02 0.02) = 0.002% HG2 GLU- 64 - HN LYS+ 108 25.83 +/- 6.35 0.227% * 0.1847% (0.90 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN LYS+ 108 23.36 +/- 4.83 0.285% * 0.1083% (0.53 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN LYS+ 108 16.58 +/- 3.47 0.357% * 0.0605% (0.29 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN LYS+ 108 19.58 +/- 3.15 0.195% * 0.1083% (0.53 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN LYS+ 108 23.05 +/- 5.81 0.243% * 0.0636% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 328 (3.99, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 329 (3.06, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 330 (0.82, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 331 (3.18, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 332 (8.10, 8.11, 122.55 ppm): 2 diagonal assignments: HN VAL 122 - HN VAL 122 (0.73) kept HN CYS 121 - HN CYS 121 (0.19) kept Peak 333 (1.95, 8.11, 122.55 ppm): 20 chemical-shift based assignments, quality = 0.699, support = 3.2, residual support = 32.3: O HB VAL 122 - HN VAL 122 2.60 +/- 0.49 66.929% * 91.1028% (0.70 10.0 3.20 32.60) = 98.715% kept HB VAL 122 - HN CYS 121 5.54 +/- 1.05 10.147% * 7.5339% (0.33 1.0 3.56 8.79) = 1.238% kept HB2 GLU- 75 - HN CYS 121 17.45 +/- 7.05 3.584% * 0.5804% (0.23 1.0 0.39 0.02) = 0.034% HG3 PRO 116 - HN VAL 122 12.90 +/- 2.88 1.183% * 0.0942% (0.73 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN CYS 121 11.67 +/- 2.88 2.264% * 0.0438% (0.34 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN VAL 122 15.67 +/- 4.68 2.205% * 0.0423% (0.33 1.0 0.02 0.02) = 0.002% HB2 GLU- 75 - HN VAL 122 17.74 +/- 7.43 1.285% * 0.0648% (0.50 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN VAL 122 19.78 +/- 6.50 0.926% * 0.0847% (0.65 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 16.92 +/- 5.71 0.698% * 0.0893% (0.69 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 14.25 +/- 5.30 1.261% * 0.0459% (0.36 1.0 0.02 0.44) = 0.001% HB2 PRO 116 - HN VAL 122 12.23 +/- 3.09 1.226% * 0.0354% (0.27 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN CYS 121 13.52 +/- 5.36 1.798% * 0.0213% (0.17 1.0 0.02 0.35) = 0.001% HB2 PRO 116 - HN CYS 121 10.97 +/- 2.84 2.308% * 0.0165% (0.13 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 122 22.48 +/- 7.22 0.420% * 0.0819% (0.63 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN CYS 121 16.42 +/- 5.33 0.704% * 0.0415% (0.32 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 19.24 +/- 5.52 0.625% * 0.0393% (0.30 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 14.61 +/- 4.75 1.184% * 0.0197% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 21.49 +/- 6.80 0.577% * 0.0380% (0.29 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 19.10 +/- 4.72 0.340% * 0.0165% (0.13 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 18.30 +/- 3.79 0.336% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 334 (0.88, 8.11, 122.55 ppm): 30 chemical-shift based assignments, quality = 0.634, support = 3.24, residual support = 30.6: QG1 VAL 122 - HN VAL 122 2.74 +/- 0.71 30.568% * 33.5519% (0.70 3.29 32.60) = 53.269% kept QG2 VAL 122 - HN VAL 122 3.08 +/- 0.67 24.986% * 29.7866% (0.61 3.38 32.60) = 38.656% kept QG2 VAL 122 - HN CYS 121 5.39 +/- 1.09 6.996% * 10.1940% (0.28 2.49 8.79) = 3.704% kept QG1 VAL 122 - HN CYS 121 5.15 +/- 0.96 5.073% * 12.4473% (0.33 2.63 8.79) = 3.280% kept QG2 VAL 105 - HN CYS 121 11.29 +/- 4.78 9.230% * 1.1297% (0.17 0.47 0.02) = 0.542% kept HG LEU 74 - HN VAL 122 16.16 +/- 6.51 0.968% * 6.0727% (0.37 1.13 1.81) = 0.305% kept QG2 VAL 105 - HN VAL 122 12.04 +/- 4.72 0.888% * 2.0565% (0.36 0.40 0.02) = 0.095% HG LEU 74 - HN CYS 121 15.66 +/- 6.19 0.471% * 2.7459% (0.17 1.10 1.33) = 0.067% QG1 VAL 80 - HN VAL 122 13.70 +/- 6.99 1.834% * 0.1831% (0.63 0.02 0.02) = 0.017% QG1 VAL 80 - HN CYS 121 13.72 +/- 6.31 2.071% * 0.0851% (0.29 0.02 0.02) = 0.009% QD1 LEU 90 - HN VAL 122 12.76 +/- 5.04 1.535% * 0.1028% (0.36 0.02 0.02) = 0.008% QG2 VAL 87 - HN CYS 121 10.13 +/- 3.17 4.130% * 0.0335% (0.12 0.02 0.02) = 0.007% QG2 VAL 125 - HN VAL 122 9.97 +/- 1.30 0.625% * 0.2107% (0.73 0.02 0.02) = 0.007% QG2 VAL 47 - HN VAL 122 18.63 +/- 5.44 0.580% * 0.2111% (0.73 0.02 0.02) = 0.006% QD1 LEU 90 - HN CYS 121 12.04 +/- 5.08 2.365% * 0.0477% (0.17 0.02 0.02) = 0.006% QG2 VAL 87 - HN VAL 122 11.21 +/- 3.22 1.169% * 0.0720% (0.25 0.02 0.02) = 0.004% QG2 ILE 100 - HN VAL 122 14.96 +/- 4.26 0.491% * 0.1111% (0.38 0.02 0.02) = 0.003% HB ILE 101 - HN CYS 121 14.26 +/- 6.34 2.727% * 0.0172% (0.06 0.02 0.02) = 0.002% HB ILE 101 - HN VAL 122 14.99 +/- 6.37 0.993% * 0.0370% (0.13 0.02 0.02) = 0.002% QG2 VAL 125 - HN CYS 121 11.81 +/- 1.32 0.351% * 0.0979% (0.34 0.02 0.02) = 0.002% QG2 VAL 47 - HN CYS 121 18.13 +/- 4.96 0.281% * 0.0981% (0.34 0.02 0.02) = 0.001% QG1 VAL 47 - HN VAL 122 18.34 +/- 4.80 0.277% * 0.0947% (0.33 0.02 0.02) = 0.001% QG1 VAL 40 - HN VAL 122 19.81 +/- 4.88 0.099% * 0.2093% (0.72 0.02 0.02) = 0.001% QG2 ILE 100 - HN CYS 121 14.33 +/- 3.86 0.357% * 0.0516% (0.18 0.02 0.02) = 0.001% HG13 ILE 68 - HN VAL 122 19.10 +/- 5.12 0.206% * 0.0652% (0.23 0.02 0.02) = 0.001% QD1 LEU 67 - HN VAL 122 18.94 +/- 3.59 0.154% * 0.0792% (0.27 0.02 0.02) = 0.001% QG1 VAL 47 - HN CYS 121 17.82 +/- 4.33 0.220% * 0.0440% (0.15 0.02 0.02) = 0.001% QG1 VAL 40 - HN CYS 121 19.48 +/- 4.60 0.089% * 0.0972% (0.34 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 18.60 +/- 3.25 0.154% * 0.0368% (0.13 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 18.66 +/- 4.62 0.111% * 0.0303% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 335 (3.93, 8.11, 122.55 ppm): 24 chemical-shift based assignments, quality = 0.639, support = 2.83, residual support = 26.6: O HA VAL 122 - HN VAL 122 2.87 +/- 0.06 31.194% * 55.4514% (0.73 10.0 2.79 32.60) = 66.963% kept O HB3 CYS 121 - HN CYS 121 3.35 +/- 0.47 21.680% * 25.2546% (0.33 10.0 2.58 17.85) = 21.196% kept HB3 CYS 121 - HN VAL 122 3.37 +/- 1.05 27.601% * 9.8617% (0.72 1.0 3.63 8.79) = 10.537% kept HA VAL 122 - HN CYS 121 5.06 +/- 0.52 6.945% * 4.0000% (0.34 1.0 3.10 8.79) = 1.075% kept HA LEU 74 - HN VAL 122 16.23 +/- 6.96 1.167% * 3.5669% (0.67 1.0 1.39 1.81) = 0.161% kept HA LEU 74 - HN CYS 121 15.73 +/- 6.58 1.054% * 1.4490% (0.31 1.0 1.22 1.33) = 0.059% HA ASN 89 - HN VAL 122 13.77 +/- 4.41 0.686% * 0.0533% (0.70 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN VAL 122 18.14 +/- 8.71 0.780% * 0.0408% (0.54 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN VAL 122 18.47 +/- 9.04 1.370% * 0.0154% (0.20 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 121 12.90 +/- 4.34 0.779% * 0.0248% (0.33 1.0 0.02 0.02) = 0.001% HB THR 96 - HN VAL 122 21.09 +/- 6.77 0.391% * 0.0481% (0.63 1.0 0.02 0.02) = 0.001% HA ALA 93 - HN VAL 122 18.29 +/- 6.99 1.224% * 0.0097% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 15.13 +/- 2.74 0.306% * 0.0359% (0.47 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 18.11 +/- 7.92 0.576% * 0.0190% (0.25 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 20.69 +/- 7.13 0.499% * 0.0189% (0.25 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 14.08 +/- 2.85 0.416% * 0.0167% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 18.03 +/- 7.00 1.510% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 20.99 +/- 6.20 0.295% * 0.0223% (0.29 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 22.33 +/- 4.69 0.115% * 0.0509% (0.67 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 18.49 +/- 8.19 0.593% * 0.0072% (0.09 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 20.45 +/- 6.64 0.379% * 0.0088% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 21.71 +/- 4.34 0.107% * 0.0237% (0.31 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 21.99 +/- 6.26 0.178% * 0.0114% (0.15 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 21.29 +/- 5.54 0.153% * 0.0053% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.36, 8.11, 122.55 ppm): 10 chemical-shift based assignments, quality = 0.386, support = 2.8, residual support = 16.2: O HB2 CYS 121 - HN CYS 121 3.08 +/- 0.53 50.110% * 70.2347% (0.32 10.0 2.58 17.85) = 82.079% kept HB2 CYS 121 - HN VAL 122 4.07 +/- 0.59 26.441% * 28.8900% (0.69 1.0 3.82 8.79) = 17.815% kept HB2 TYR 83 - HN VAL 122 14.74 +/- 7.46 7.786% * 0.4859% (0.11 1.0 0.39 2.19) = 0.088% HG3 GLU- 50 - HN CYS 121 21.09 +/- 6.59 3.906% * 0.0567% (0.26 1.0 0.02 0.02) = 0.005% HG3 GLU- 50 - HN VAL 122 21.91 +/- 6.93 1.701% * 0.1221% (0.56 1.0 0.02 0.02) = 0.005% HB2 LYS+ 78 - HN VAL 122 17.62 +/- 8.19 3.684% * 0.0356% (0.16 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HN VAL 122 22.46 +/- 6.81 0.895% * 0.1003% (0.46 1.0 0.02 0.02) = 0.002% HB2 TYR 83 - HN CYS 121 14.66 +/- 6.42 2.954% * 0.0115% (0.05 1.0 0.02 0.37) = 0.001% HB2 LYS+ 78 - HN CYS 121 17.47 +/- 7.44 1.926% * 0.0165% (0.08 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN CYS 121 21.62 +/- 6.22 0.596% * 0.0466% (0.21 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.18, 8.11, 122.55 ppm): 20 chemical-shift based assignments, quality = 0.53, support = 0.751, residual support = 0.346: HB2 ASP- 82 - HN VAL 122 15.68 +/- 7.58 7.904% * 23.3639% (0.73 0.80 0.45) = 32.077% kept HB3 PRO 104 - HN VAL 122 14.37 +/- 6.22 4.647% * 20.4908% (0.67 0.75 0.44) = 16.541% kept HG2 PRO 104 - HN VAL 122 13.94 +/- 5.23 4.941% * 17.8784% (0.53 0.84 0.44) = 15.346% kept HB3 PRO 104 - HN CYS 121 13.77 +/- 6.20 5.488% * 10.0343% (0.31 0.79 0.35) = 9.566% kept HB2 ASP- 82 - HN CYS 121 15.64 +/- 6.72 6.264% * 8.1720% (0.34 0.60 0.02) = 8.893% kept HG2 PRO 104 - HN CYS 121 13.25 +/- 5.11 5.719% * 7.8759% (0.25 0.79 0.35) = 7.824% kept HB3 GLU- 75 - HN VAL 122 17.38 +/- 7.21 4.304% * 7.2893% (0.27 0.67 0.02) = 5.450% kept HB3 GLU- 75 - HN CYS 121 17.02 +/- 6.85 5.140% * 2.9303% (0.13 0.58 0.02) = 2.616% kept HG2 GLN 102 - HN VAL 122 14.92 +/- 4.40 5.757% * 0.5889% (0.73 0.02 0.02) = 0.589% kept HG2 GLN 102 - HN CYS 121 13.96 +/- 4.22 5.646% * 0.2736% (0.34 0.02 0.02) = 0.268% kept HG2 MET 126 - HN VAL 122 13.71 +/- 1.60 5.047% * 0.2421% (0.30 0.02 0.02) = 0.212% kept HB2 LYS+ 113 - HN VAL 122 16.01 +/- 3.92 4.308% * 0.1468% (0.18 0.02 0.02) = 0.110% kept HB3 LYS+ 78 - HN VAL 122 18.52 +/- 8.61 5.674% * 0.1031% (0.13 0.02 0.02) = 0.102% kept HG3 GLU- 54 - HN VAL 122 22.60 +/- 8.64 5.322% * 0.0909% (0.11 0.02 0.02) = 0.084% HA1 GLY 58 - HN VAL 122 22.46 +/- 6.81 2.614% * 0.1700% (0.21 0.02 0.02) = 0.077% HG2 MET 126 - HN CYS 121 15.32 +/- 2.64 3.802% * 0.1125% (0.14 0.02 0.02) = 0.074% HB2 LYS+ 113 - HN CYS 121 15.27 +/- 3.34 5.079% * 0.0682% (0.08 0.02 0.02) = 0.060% HG3 GLU- 54 - HN CYS 121 21.47 +/- 8.53 7.076% * 0.0422% (0.05 0.02 0.02) = 0.052% HA1 GLY 58 - HN CYS 121 21.62 +/- 6.22 2.607% * 0.0790% (0.10 0.02 0.02) = 0.036% HB3 LYS+ 78 - HN CYS 121 18.46 +/- 7.73 2.659% * 0.0479% (0.06 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 9 structures by 2.48 A, kept. Peak 338 (4.42, 8.11, 122.55 ppm): 16 chemical-shift based assignments, quality = 0.589, support = 3.11, residual support = 12.0: O HA CYS 121 - HN VAL 122 2.85 +/- 0.50 36.534% * 67.2407% (0.73 10.0 3.26 8.79) = 63.917% kept O HA CYS 121 - HN CYS 121 2.60 +/- 0.28 44.276% * 31.2425% (0.34 10.0 2.85 17.85) = 35.991% kept HA VAL 73 - HN CYS 121 16.26 +/- 6.76 3.130% * 1.0483% (0.30 1.0 0.77 0.02) = 0.085% HA VAL 73 - HN VAL 122 16.70 +/- 6.80 1.278% * 0.0585% (0.64 1.0 0.02 0.02) = 0.002% HA SER 88 - HN CYS 121 12.80 +/- 4.74 10.193% * 0.0055% (0.06 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN VAL 122 16.72 +/- 4.58 0.704% * 0.0488% (0.53 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 122 13.77 +/- 4.41 0.489% * 0.0478% (0.52 1.0 0.02 0.02) = 0.001% HB THR 24 - HN VAL 122 20.06 +/- 5.81 0.322% * 0.0462% (0.50 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 12.90 +/- 4.34 0.666% * 0.0222% (0.24 1.0 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 20.07 +/- 5.06 0.216% * 0.0583% (0.63 1.0 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 13.96 +/- 4.65 0.996% * 0.0118% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN CYS 121 15.87 +/- 4.59 0.508% * 0.0227% (0.25 1.0 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 18.97 +/- 5.32 0.287% * 0.0215% (0.23 1.0 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 19.07 +/- 4.67 0.217% * 0.0271% (0.29 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 23.76 +/- 5.07 0.087% * 0.0671% (0.73 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 23.18 +/- 4.44 0.095% * 0.0312% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 339 (1.18, 8.11, 122.55 ppm): 12 chemical-shift based assignments, quality = 0.596, support = 0.967, residual support = 1.5: HB2 LEU 74 - HN VAL 122 15.42 +/- 7.08 11.215% * 29.2296% (0.72 0.99 1.81) = 34.039% kept HG LEU 74 - HN VAL 122 16.16 +/- 6.51 8.300% * 33.0309% (0.71 1.13 1.81) = 28.468% kept HB2 LEU 74 - HN CYS 121 14.91 +/- 6.79 10.919% * 14.4112% (0.34 1.05 1.33) = 16.340% kept HG LEU 74 - HN CYS 121 15.66 +/- 6.19 7.289% * 14.9359% (0.33 1.10 1.33) = 11.305% kept QG2 THR 106 - HN VAL 122 12.14 +/- 6.29 11.843% * 5.0006% (0.69 0.18 0.02) = 6.150% kept QG2 THR 106 - HN CYS 121 11.35 +/- 6.59 18.958% * 1.3472% (0.32 0.10 0.02) = 2.652% kept HG3 PRO 59 - HN VAL 122 23.43 +/- 7.16 9.582% * 0.3873% (0.47 0.02 0.02) = 0.385% kept HB ILE 68 - HN VAL 122 20.18 +/- 4.54 4.714% * 0.4113% (0.50 0.02 0.02) = 0.201% kept HB3 LYS+ 66 - HN VAL 122 23.68 +/- 5.85 2.482% * 0.5974% (0.73 0.02 0.02) = 0.154% kept HG3 PRO 59 - HN CYS 121 22.69 +/- 6.70 7.489% * 0.1800% (0.22 0.02 0.02) = 0.140% kept HB ILE 68 - HN CYS 121 19.71 +/- 4.20 4.730% * 0.1911% (0.23 0.02 0.02) = 0.094% HB3 LYS+ 66 - HN CYS 121 23.00 +/- 5.27 2.480% * 0.2776% (0.34 0.02 0.02) = 0.071% Distance limit 5.50 A violated in 7 structures by 2.63 A, kept. Peak 340 (8.18, 8.18, 122.72 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.09) kept Peak 341 (0.87, 8.18, 122.72 ppm): 12 chemical-shift based assignments, quality = 0.0812, support = 3.47, residual support = 34.0: HG3 LYS+ 117 - HN LYS+ 117 4.06 +/- 0.68 27.482% * 48.9443% (0.09 3.57 35.06) = 57.207% kept HG2 LYS+ 117 - HN LYS+ 117 3.98 +/- 0.93 28.257% * 33.1013% (0.06 3.57 35.06) = 39.781% kept QD1 LEU 90 - HN LYS+ 117 11.03 +/- 3.83 5.121% * 4.3368% (0.20 0.14 0.02) = 0.945% kept HB ILE 101 - HN LYS+ 117 11.33 +/- 4.45 9.964% * 2.1235% (0.13 0.11 0.02) = 0.900% kept HG LEU 74 - HN LYS+ 117 12.89 +/- 3.78 1.516% * 8.0327% (0.11 0.51 0.02) = 0.518% kept QG2 VAL 122 - HN LYS+ 117 10.23 +/- 3.35 7.897% * 0.6532% (0.22 0.02 0.02) = 0.219% kept QG2 ILE 100 - HN LYS+ 117 11.62 +/- 3.31 7.973% * 0.6304% (0.21 0.02 0.02) = 0.214% kept QG2 VAL 47 - HN LYS+ 117 15.04 +/- 4.25 4.071% * 0.4839% (0.16 0.02 0.02) = 0.084% QG1 VAL 122 - HN LYS+ 117 10.42 +/- 3.23 4.412% * 0.3773% (0.13 0.02 0.02) = 0.071% QG2 VAL 125 - HN LYS+ 117 15.64 +/- 3.98 1.180% * 0.5093% (0.17 0.02 0.02) = 0.026% QG1 VAL 40 - HN LYS+ 117 17.78 +/- 3.24 1.014% * 0.5336% (0.18 0.02 0.02) = 0.023% QG1 VAL 80 - HN LYS+ 117 13.75 +/- 2.31 1.114% * 0.2740% (0.09 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.67, 8.11, 122.75 ppm): 14 chemical-shift based assignments, quality = 0.177, support = 1.8, residual support = 1.47: O HA LYS+ 120 - HN CYS 121 2.92 +/- 0.57 47.285% * 63.3298% (0.14 10.0 1.83 1.58) = 88.985% kept HA LYS+ 120 - HN VAL 122 5.28 +/- 0.91 12.313% * 20.7891% (0.43 1.0 2.01 0.02) = 7.606% kept HA TYR 83 - HN VAL 122 13.90 +/- 7.30 7.345% * 11.8615% (0.62 1.0 0.79 2.19) = 2.589% kept HA TYR 83 - HN CYS 121 13.74 +/- 6.33 7.332% * 2.1076% (0.21 1.0 0.42 0.37) = 0.459% kept HA ASN 119 - HN CYS 121 5.57 +/- 0.86 11.188% * 0.8673% (0.15 1.0 0.24 0.02) = 0.288% kept HA ASN 119 - HN VAL 122 6.86 +/- 1.68 8.933% * 0.2192% (0.45 1.0 0.02 0.02) = 0.058% HA LYS+ 20 - HN VAL 122 17.79 +/- 5.70 1.487% * 0.1030% (0.21 1.0 0.02 0.02) = 0.005% HA ASN 89 - HN VAL 122 13.77 +/- 4.41 1.187% * 0.1136% (0.24 1.0 0.02 0.02) = 0.004% HA ASN 89 - HN CYS 121 12.90 +/- 4.34 1.402% * 0.0379% (0.08 1.0 0.02 0.02) = 0.002% HA ASP- 36 - HN VAL 122 25.04 +/- 8.15 0.241% * 0.2192% (0.45 1.0 0.02 0.02) = 0.002% HA THR 61 - HN VAL 122 24.42 +/- 5.33 0.211% * 0.1831% (0.38 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN CYS 121 24.83 +/- 8.15 0.308% * 0.0731% (0.15 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN CYS 121 17.25 +/- 4.83 0.613% * 0.0344% (0.07 1.0 0.02 0.02) = 0.001% HA THR 61 - HN CYS 121 23.73 +/- 4.58 0.155% * 0.0611% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 343 (8.10, 8.11, 122.75 ppm): 2 diagonal assignments: HN VAL 122 - HN VAL 122 (0.62) kept HN CYS 121 - HN CYS 121 (0.12) kept Peak 344 (0.89, 8.11, 122.75 ppm): 28 chemical-shift based assignments, quality = 0.53, support = 3.25, residual support = 31.0: QG1 VAL 122 - HN VAL 122 2.74 +/- 0.71 31.829% * 39.3134% (0.62 3.29 32.60) = 59.644% kept QG2 VAL 122 - HN VAL 122 3.08 +/- 0.67 25.910% * 27.6996% (0.43 3.38 32.60) = 34.210% kept QG1 VAL 122 - HN CYS 121 5.15 +/- 0.96 5.274% * 10.4743% (0.21 2.63 8.79) = 2.633% kept QG2 VAL 122 - HN CYS 121 5.39 +/- 1.09 7.254% * 6.8081% (0.14 2.49 8.79) = 2.354% kept QG2 VAL 105 - HN CYS 121 11.29 +/- 4.78 9.572% * 1.2192% (0.13 0.47 0.02) = 0.556% kept HG LEU 74 - HN VAL 122 16.16 +/- 6.51 1.006% * 7.0192% (0.32 1.13 1.81) = 0.336% kept QG2 VAL 105 - HN VAL 122 12.04 +/- 4.72 0.921% * 3.0906% (0.40 0.40 0.02) = 0.136% kept HG LEU 74 - HN CYS 121 15.66 +/- 6.19 0.491% * 2.2794% (0.11 1.10 1.33) = 0.053% QG1 VAL 80 - HN VAL 122 13.70 +/- 6.99 1.901% * 0.2304% (0.60 0.02 0.02) = 0.021% QG2 VAL 87 - HN CYS 121 10.13 +/- 3.17 4.285% * 0.0388% (0.10 0.02 0.02) = 0.008% QG1 VAL 80 - HN CYS 121 13.72 +/- 6.31 2.148% * 0.0769% (0.20 0.02 0.02) = 0.008% QG2 VAL 125 - HN VAL 122 9.97 +/- 1.30 0.648% * 0.2258% (0.59 0.02 0.02) = 0.007% QG2 VAL 87 - HN VAL 122 11.21 +/- 3.22 1.212% * 0.1162% (0.30 0.02 0.02) = 0.007% QG2 VAL 47 - HN VAL 122 18.63 +/- 5.44 0.602% * 0.2304% (0.60 0.02 0.02) = 0.007% QD1 LEU 90 - HN VAL 122 12.76 +/- 5.04 1.592% * 0.0814% (0.21 0.02 0.02) = 0.006% QD1 LEU 90 - HN CYS 121 12.04 +/- 5.08 2.453% * 0.0272% (0.07 0.02 0.02) = 0.003% QG2 ILE 100 - HN VAL 122 14.96 +/- 4.26 0.515% * 0.0896% (0.23 0.02 0.02) = 0.002% QG1 VAL 47 - HN VAL 122 18.34 +/- 4.80 0.288% * 0.1448% (0.38 0.02 0.02) = 0.002% QG2 VAL 125 - HN CYS 121 11.81 +/- 1.32 0.364% * 0.0754% (0.20 0.02 0.02) = 0.001% HG13 ILE 68 - HN VAL 122 19.10 +/- 5.12 0.213% * 0.1070% (0.28 0.02 0.02) = 0.001% QG1 VAL 40 - HN VAL 122 19.81 +/- 4.88 0.103% * 0.2204% (0.58 0.02 0.02) = 0.001% QG2 VAL 47 - HN CYS 121 18.13 +/- 4.96 0.292% * 0.0769% (0.20 0.02 0.02) = 0.001% QD1 LEU 67 - HN VAL 122 18.94 +/- 3.59 0.159% * 0.1256% (0.33 0.02 0.02) = 0.001% QG2 ILE 100 - HN CYS 121 14.33 +/- 3.86 0.375% * 0.0299% (0.08 0.02 0.02) = 0.001% QG1 VAL 47 - HN CYS 121 17.82 +/- 4.33 0.228% * 0.0483% (0.13 0.02 0.02) = 0.001% QG1 VAL 40 - HN CYS 121 19.48 +/- 4.60 0.093% * 0.0735% (0.19 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 18.60 +/- 3.25 0.160% * 0.0419% (0.11 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 18.66 +/- 4.62 0.115% * 0.0357% (0.09 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 345 (1.96, 8.11, 122.75 ppm): 20 chemical-shift based assignments, quality = 0.62, support = 3.2, residual support = 32.4: O HB VAL 122 - HN VAL 122 2.60 +/- 0.49 65.272% * 93.4758% (0.62 10.0 3.20 32.60) = 99.079% kept HB VAL 122 - HN CYS 121 5.54 +/- 1.05 9.884% * 5.5515% (0.21 1.0 3.56 8.79) = 0.891% kept HB2 GLU- 75 - HN CYS 121 17.45 +/- 7.05 3.496% * 0.3162% (0.11 1.0 0.39 0.02) = 0.018% HG3 PRO 116 - HN VAL 122 12.90 +/- 2.88 1.154% * 0.0916% (0.61 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HN VAL 122 14.25 +/- 5.30 1.230% * 0.0605% (0.40 1.0 0.02 0.44) = 0.001% HG3 PRO 116 - HN CYS 121 11.67 +/- 2.88 2.209% * 0.0306% (0.20 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN VAL 122 19.78 +/- 6.50 0.904% * 0.0714% (0.48 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 16.92 +/- 5.71 0.680% * 0.0933% (0.62 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 122 15.67 +/- 4.68 2.150% * 0.0289% (0.19 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN VAL 122 17.74 +/- 7.43 1.254% * 0.0492% (0.33 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN CYS 121 13.52 +/- 5.36 1.754% * 0.0202% (0.13 1.0 0.02 0.35) = 0.001% HB2 LYS+ 108 - HN VAL 122 17.21 +/- 6.72 1.644% * 0.0185% (0.12 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 12.23 +/- 3.09 1.196% * 0.0233% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 22.48 +/- 7.22 0.410% * 0.0679% (0.45 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 16.42 +/- 5.33 0.686% * 0.0311% (0.21 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 10.97 +/- 2.84 2.251% * 0.0078% (0.05 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 19.24 +/- 5.52 0.609% * 0.0238% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 21.49 +/- 6.80 0.563% * 0.0226% (0.15 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 14.61 +/- 4.75 1.155% * 0.0096% (0.06 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN CYS 121 16.59 +/- 6.37 1.498% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.93, 8.11, 122.75 ppm): 24 chemical-shift based assignments, quality = 0.549, support = 2.85, residual support = 27.3: O HA VAL 122 - HN VAL 122 2.87 +/- 0.06 31.194% * 61.0584% (0.62 10.0 2.79 32.60) = 71.726% kept O HB3 CYS 121 - HN CYS 121 3.35 +/- 0.47 21.680% * 19.7065% (0.20 10.0 2.58 17.85) = 16.089% kept HB3 CYS 121 - HN VAL 122 3.37 +/- 1.05 27.601% * 10.7150% (0.60 1.0 3.63 8.79) = 11.137% kept HA VAL 122 - HN CYS 121 5.06 +/- 0.52 6.945% * 3.1631% (0.21 1.0 3.10 8.79) = 0.827% kept HA LEU 74 - HN VAL 122 16.23 +/- 6.96 1.167% * 3.8243% (0.56 1.0 1.39 1.81) = 0.168% kept HA LEU 74 - HN CYS 121 15.73 +/- 6.58 1.054% * 1.1157% (0.19 1.0 1.22 1.33) = 0.044% HA ASN 89 - HN VAL 122 13.77 +/- 4.41 0.686% * 0.0588% (0.60 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HN VAL 122 18.14 +/- 8.71 0.780% * 0.0457% (0.47 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN VAL 122 18.47 +/- 9.04 1.370% * 0.0153% (0.16 1.0 0.02 0.02) = 0.001% HB THR 96 - HN VAL 122 21.09 +/- 6.77 0.391% * 0.0511% (0.52 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 121 12.90 +/- 4.34 0.779% * 0.0196% (0.20 1.0 0.02 0.02) = 0.001% HA ALA 93 - HN VAL 122 18.29 +/- 6.99 1.224% * 0.0121% (0.12 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN VAL 122 15.13 +/- 2.74 0.306% * 0.0420% (0.43 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 20.69 +/- 7.13 0.499% * 0.0189% (0.19 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 18.11 +/- 7.92 0.576% * 0.0152% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 22.33 +/- 4.69 0.115% * 0.0564% (0.58 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 18.03 +/- 7.00 1.510% * 0.0040% (0.04 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 14.08 +/- 2.85 0.416% * 0.0140% (0.14 1.0 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 20.99 +/- 6.20 0.295% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 18.49 +/- 8.19 0.593% * 0.0051% (0.05 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 20.45 +/- 6.64 0.379% * 0.0063% (0.06 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 21.99 +/- 6.26 0.178% * 0.0124% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 21.71 +/- 4.34 0.107% * 0.0188% (0.19 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 21.29 +/- 5.54 0.153% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 347 (2.19, 8.11, 122.75 ppm): 22 chemical-shift based assignments, quality = 0.414, support = 0.742, residual support = 0.358: HB2 ASP- 82 - HN VAL 122 15.68 +/- 7.58 7.495% * 26.3259% (0.52 0.80 0.45) = 35.239% kept HB3 PRO 104 - HN VAL 122 14.37 +/- 6.22 5.138% * 28.8341% (0.60 0.75 0.44) = 26.456% kept HG2 PRO 104 - HN VAL 122 13.94 +/- 5.23 4.492% * 11.3042% (0.21 0.84 0.44) = 9.069% kept HB3 PRO 104 - HN CYS 121 13.77 +/- 6.20 4.985% * 10.1406% (0.20 0.79 0.35) = 9.028% kept HB2 ASP- 82 - HN CYS 121 15.64 +/- 6.72 6.020% * 6.6130% (0.17 0.60 0.02) = 7.109% kept HB3 GLU- 75 - HN VAL 122 17.38 +/- 7.21 3.983% * 7.5642% (0.18 0.67 0.02) = 5.380% kept HG2 PRO 104 - HN CYS 121 13.25 +/- 5.11 5.041% * 3.5764% (0.07 0.79 0.35) = 3.219% kept HB3 GLU- 75 - HN CYS 121 17.02 +/- 6.85 4.724% * 2.1838% (0.06 0.58 0.02) = 1.842% kept HG2 GLN 102 - HN VAL 122 14.92 +/- 4.40 5.281% * 0.6347% (0.50 0.02 0.02) = 0.599% kept HG2 MET 126 - HN VAL 122 13.71 +/- 1.60 4.217% * 0.6347% (0.50 0.02 0.02) = 0.478% kept HB2 LYS+ 113 - HN VAL 122 16.01 +/- 3.92 3.601% * 0.4808% (0.38 0.02 0.02) = 0.309% kept HG3 GLU- 54 - HN VAL 122 22.60 +/- 8.64 4.864% * 0.3554% (0.28 0.02 0.02) = 0.309% kept HG2 GLN 102 - HN CYS 121 13.96 +/- 4.22 5.047% * 0.2118% (0.17 0.02 0.02) = 0.191% kept HG3 GLU- 54 - HN CYS 121 21.47 +/- 8.53 6.416% * 0.1186% (0.09 0.02 0.02) = 0.136% kept HB2 LYS+ 113 - HN CYS 121 15.27 +/- 3.34 4.362% * 0.1604% (0.13 0.02 0.02) = 0.125% kept HG2 MET 126 - HN CYS 121 15.32 +/- 2.64 3.234% * 0.2118% (0.17 0.02 0.02) = 0.122% kept HG3 GLU- 109 - HN VAL 122 17.28 +/- 6.27 5.360% * 0.1073% (0.08 0.02 0.02) = 0.103% kept HA1 GLY 58 - HN VAL 122 22.46 +/- 6.81 2.364% * 0.2411% (0.19 0.02 0.02) = 0.102% kept HG3 MET 126 - HN VAL 122 13.62 +/- 1.83 4.031% * 0.1388% (0.11 0.02 0.02) = 0.100% HA1 GLY 58 - HN CYS 121 21.62 +/- 6.22 2.305% * 0.0804% (0.06 0.02 0.02) = 0.033% HG3 MET 126 - HN CYS 121 15.12 +/- 3.06 3.342% * 0.0463% (0.04 0.02 0.02) = 0.028% HG3 GLU- 109 - HN CYS 121 16.80 +/- 5.71 3.698% * 0.0358% (0.03 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 6 structures by 1.72 A, kept. Peak 348 (1.19, 8.11, 122.75 ppm): 10 chemical-shift based assignments, quality = 0.398, support = 1.02, residual support = 1.59: HG LEU 74 - HN VAL 122 16.16 +/- 6.51 9.490% * 49.1273% (0.60 1.13 1.81) = 44.870% kept HB2 LEU 74 - HN VAL 122 15.42 +/- 7.08 12.684% * 21.7859% (0.30 0.99 1.81) = 26.596% kept HG LEU 74 - HN CYS 121 15.66 +/- 6.19 8.527% * 15.9537% (0.20 1.10 1.33) = 13.094% kept HB2 LEU 74 - HN CYS 121 14.91 +/- 6.79 12.482% * 7.7140% (0.10 1.05 1.33) = 9.267% kept QG2 THR 106 - HN VAL 122 12.14 +/- 6.29 13.805% * 3.0111% (0.23 0.18 0.02) = 4.001% kept QG2 THR 106 - HN CYS 121 11.35 +/- 6.59 21.095% * 0.5826% (0.08 0.10 0.02) = 1.183% kept HB ILE 68 - HN VAL 122 20.18 +/- 4.54 5.765% * 0.8907% (0.61 0.02 0.02) = 0.494% kept HB3 LYS+ 66 - HN VAL 122 23.68 +/- 5.85 5.595% * 0.4781% (0.33 0.02 0.02) = 0.257% kept HB ILE 68 - HN CYS 121 19.71 +/- 4.20 5.731% * 0.2972% (0.20 0.02 0.02) = 0.164% kept HB3 LYS+ 66 - HN CYS 121 23.00 +/- 5.27 4.827% * 0.1595% (0.11 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 8 structures by 3.29 A, kept. Peak 349 (2.35, 8.11, 122.75 ppm): 8 chemical-shift based assignments, quality = 0.302, support = 2.86, residual support = 15.7: O HB2 CYS 121 - HN CYS 121 3.08 +/- 0.53 53.136% * 62.5082% (0.21 10.0 2.58 17.85) = 76.625% kept HB2 CYS 121 - HN VAL 122 4.07 +/- 0.59 27.987% * 35.8018% (0.62 1.0 3.82 8.79) = 23.116% kept HB2 TYR 83 - HN VAL 122 14.74 +/- 7.46 8.242% * 1.2705% (0.21 1.0 0.39 2.19) = 0.242% kept HG3 GLU- 50 - HN VAL 122 21.91 +/- 6.93 1.798% * 0.1824% (0.60 1.0 0.02 0.02) = 0.008% HG3 GLU- 50 - HN CYS 121 21.09 +/- 6.59 4.130% * 0.0609% (0.20 1.0 0.02 0.02) = 0.006% HA1 GLY 58 - HN VAL 122 22.46 +/- 6.81 0.946% * 0.1160% (0.38 1.0 0.02 0.02) = 0.003% HB2 TYR 83 - HN CYS 121 14.66 +/- 6.42 3.131% * 0.0215% (0.07 1.0 0.02 0.37) = 0.002% HA1 GLY 58 - HN CYS 121 21.62 +/- 6.22 0.630% * 0.0387% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 350 (0.85, 8.21, 122.47 ppm): 12 chemical-shift based assignments, quality = 0.863, support = 3.54, residual support = 34.7: HG2 LYS+ 117 - HN LYS+ 117 3.98 +/- 0.93 26.177% * 47.9801% (0.88 3.57 35.06) = 50.658% kept HG3 LYS+ 117 - HN LYS+ 117 4.06 +/- 0.68 25.910% * 46.3041% (0.85 3.57 35.06) = 48.391% kept HB ILE 101 - HN LYS+ 117 11.33 +/- 4.45 9.401% * 1.3112% (0.76 0.11 0.02) = 0.497% kept QD1 LEU 90 - HN LYS+ 117 11.03 +/- 3.83 4.724% * 0.9216% (0.43 0.14 0.02) = 0.176% kept HG LEU 74 - HN LYS+ 117 12.89 +/- 3.78 1.388% * 2.7984% (0.36 0.51 0.02) = 0.157% kept QG2 ILE 100 - HN LYS+ 117 11.62 +/- 3.31 7.449% * 0.1204% (0.39 0.02 0.02) = 0.036% QD1 ILE 29 - HN LYS+ 117 10.47 +/- 3.01 3.820% * 0.1950% (0.64 0.02 0.02) = 0.030% QG2 VAL 122 - HN LYS+ 117 10.23 +/- 3.35 7.528% * 0.0531% (0.17 0.02 0.02) = 0.016% HG2 LYS+ 113 - HN LYS+ 117 10.03 +/- 1.96 2.843% * 0.1104% (0.36 0.02 0.02) = 0.013% QD2 LEU 17 - HN LYS+ 117 10.10 +/- 2.84 5.638% * 0.0470% (0.15 0.02 0.02) = 0.011% HG3 LYS+ 113 - HN LYS+ 117 9.91 +/- 2.12 3.628% * 0.0670% (0.22 0.02 0.02) = 0.010% QG1 VAL 94 - HN LYS+ 117 12.34 +/- 2.50 1.493% * 0.0916% (0.30 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 351 (8.21, 8.21, 122.47 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.61) kept Peak 352 (1.80, 8.21, 122.47 ppm): 14 chemical-shift based assignments, quality = 0.813, support = 3.7, residual support = 29.3: O HB2 LYS+ 117 - HN LYS+ 117 3.21 +/- 0.62 27.408% * 35.4268% (0.87 10.0 3.57 35.06) = 40.126% kept O HB3 LYS+ 117 - HN LYS+ 117 3.35 +/- 0.49 24.322% * 35.7431% (0.88 10.0 3.57 35.06) = 35.927% kept O HB3 PRO 116 - HN LYS+ 117 3.68 +/- 0.76 20.572% * 25.9548% (0.64 10.0 4.03 8.86) = 22.066% kept HD3 LYS+ 117 - HN LYS+ 117 4.36 +/- 1.18 17.151% * 2.6407% (0.27 1.0 4.79 35.06) = 1.872% kept HB3 LYS+ 108 - HN LYS+ 117 16.76 +/- 5.20 1.484% * 0.0357% (0.88 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN LYS+ 117 10.04 +/- 1.70 1.079% * 0.0354% (0.87 1.0 0.02 0.02) = 0.002% HB VAL 73 - HN LYS+ 117 15.21 +/- 4.64 4.065% * 0.0080% (0.20 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HN LYS+ 117 14.50 +/- 4.07 0.808% * 0.0217% (0.53 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN LYS+ 117 12.69 +/- 4.28 1.270% * 0.0110% (0.27 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN LYS+ 117 15.23 +/- 4.48 0.436% * 0.0273% (0.67 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 16.82 +/- 4.88 0.621% * 0.0174% (0.43 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 18.80 +/- 3.78 0.246% * 0.0350% (0.86 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 16.24 +/- 4.70 0.452% * 0.0110% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 22.16 +/- 4.12 0.086% * 0.0321% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 353 (1.37, 8.21, 122.47 ppm): 10 chemical-shift based assignments, quality = 0.637, support = 1.38, residual support = 1.57: HB2 LYS+ 20 - HN LYS+ 117 13.18 +/- 4.23 8.896% * 38.6798% (0.76 2.08 1.98) = 35.152% kept HB3 LYS+ 20 - HN LYS+ 117 13.13 +/- 4.10 8.947% * 23.5110% (0.88 1.10 1.98) = 21.489% kept HD3 LYS+ 20 - HN LYS+ 117 13.04 +/- 4.65 11.730% * 10.8479% (0.30 1.48 1.98) = 12.999% kept HG3 LYS+ 20 - HN LYS+ 117 13.04 +/- 4.72 10.788% * 8.5099% (0.24 1.43 1.98) = 9.378% kept QB ALA 91 - HN LYS+ 117 11.68 +/- 2.99 15.227% * 5.7529% (0.67 0.35 0.02) = 8.948% kept HG LEU 74 - HN LYS+ 117 12.89 +/- 3.78 10.567% * 5.5062% (0.45 0.51 0.02) = 5.944% kept HG13 ILE 19 - HN LYS+ 117 14.95 +/- 4.45 8.351% * 6.1251% (0.46 0.54 0.02) = 5.226% kept QG2 THR 39 - HN LYS+ 117 18.74 +/- 4.82 7.763% * 0.3961% (0.81 0.02 0.02) = 0.314% kept HG3 ARG+ 22 - HN LYS+ 117 13.13 +/- 3.75 11.928% * 0.2430% (0.50 0.02 0.02) = 0.296% kept HG2 LYS+ 78 - HN LYS+ 117 17.84 +/- 4.05 5.802% * 0.4282% (0.88 0.02 0.02) = 0.254% kept Distance limit 5.50 A violated in 12 structures by 2.49 A, kept. Peak 354 (4.36, 8.21, 122.47 ppm): 12 chemical-shift based assignments, quality = 0.88, support = 3.57, residual support = 35.0: O HA LYS+ 117 - HN LYS+ 117 2.64 +/- 0.26 78.989% * 91.4376% (0.88 10.0 3.57 35.06) = 99.796% kept HA ASN 89 - HN LYS+ 117 10.79 +/- 2.02 1.660% * 7.9712% (0.69 1.0 2.21 0.52) = 0.183% kept HA2 GLY 26 - HN LYS+ 117 12.87 +/- 4.39 9.307% * 0.0896% (0.86 1.0 0.02 0.02) = 0.012% HA1 GLY 26 - HN LYS+ 117 13.39 +/- 4.47 4.405% * 0.0844% (0.81 1.0 0.02 0.02) = 0.005% HA VAL 73 - HN LYS+ 117 14.56 +/- 3.93 1.713% * 0.0912% (0.88 1.0 0.02 0.02) = 0.002% HA LYS+ 60 - HN LYS+ 117 19.30 +/- 4.03 0.815% * 0.0592% (0.57 1.0 0.02 0.02) = 0.001% HA THR 38 - HN LYS+ 117 22.04 +/- 5.43 0.644% * 0.0699% (0.67 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN LYS+ 117 15.52 +/- 4.63 0.871% * 0.0282% (0.27 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 117 16.19 +/- 3.58 0.607% * 0.0312% (0.30 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 117 18.76 +/- 4.58 0.390% * 0.0481% (0.46 1.0 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 19.86 +/- 3.66 0.386% * 0.0376% (0.36 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 117 23.69 +/- 5.38 0.214% * 0.0518% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 355 (4.78, 8.21, 122.47 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 2.37, residual support = 8.68: O HA PRO 116 - HN LYS+ 117 2.70 +/- 0.54 62.567% * 91.1231% (0.87 10.0 2.39 8.86) = 98.062% kept HA ASP- 115 - HN LYS+ 117 5.37 +/- 1.11 19.165% * 4.5137% (0.87 1.0 0.99 0.02) = 1.488% kept HA MET 118 - HN LYS+ 117 4.96 +/- 0.70 12.917% * 1.6275% (0.14 1.0 2.29 0.02) = 0.362% kept HA ASN 89 - HN LYS+ 117 10.79 +/- 2.02 1.855% * 2.6378% (0.23 1.0 2.21 0.52) = 0.084% HA LYS+ 113 - HN LYS+ 117 9.66 +/- 1.86 3.147% * 0.0797% (0.76 1.0 0.02 0.02) = 0.004% HA VAL 40 - HN LYS+ 117 20.14 +/- 3.85 0.349% * 0.0182% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 356 (3.93, 8.07, 122.58 ppm): 24 chemical-shift based assignments, quality = 0.658, support = 2.73, residual support = 22.3: O HB3 CYS 121 - HN CYS 121 3.35 +/- 0.47 21.680% * 56.2155% (0.85 10.0 2.58 17.85) = 55.551% kept O HA VAL 122 - HN VAL 122 2.87 +/- 0.06 31.194% * 25.0939% (0.38 10.0 2.79 32.60) = 35.679% kept HB3 CYS 121 - HN VAL 122 3.37 +/- 1.05 27.601% * 4.5834% (0.38 1.0 3.63 8.79) = 5.766% kept HA VAL 122 - HN CYS 121 5.06 +/- 0.52 6.945% * 8.6694% (0.85 1.0 3.10 8.79) = 2.744% kept HA LEU 74 - HN CYS 121 15.73 +/- 6.58 1.054% * 3.3125% (0.83 1.0 1.22 1.33) = 0.159% kept HA LEU 74 - HN VAL 122 16.23 +/- 6.96 1.167% * 1.7026% (0.37 1.0 1.39 1.81) = 0.091% HA ASN 89 - HN CYS 121 12.90 +/- 4.34 0.779% * 0.0541% (0.82 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HN CYS 121 18.11 +/- 7.92 0.576% * 0.0403% (0.61 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 122 13.77 +/- 4.41 0.686% * 0.0243% (0.37 1.0 0.02 0.02) = 0.001% HB THR 96 - HN CYS 121 20.99 +/- 6.20 0.295% * 0.0520% (0.79 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN VAL 122 18.14 +/- 8.71 0.780% * 0.0181% (0.28 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN CYS 121 14.08 +/- 2.85 0.416% * 0.0319% (0.48 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN VAL 122 18.47 +/- 9.04 1.370% * 0.0086% (0.13 1.0 0.02 0.02) = 0.001% HA ALA 93 - HN CYS 121 18.03 +/- 7.00 1.510% * 0.0076% (0.12 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN CYS 121 18.49 +/- 8.19 0.593% * 0.0192% (0.29 1.0 0.02 0.02) = 0.001% HB THR 96 - HN VAL 122 21.09 +/- 6.77 0.391% * 0.0234% (0.36 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 20.45 +/- 6.64 0.379% * 0.0232% (0.35 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 21.71 +/- 4.34 0.107% * 0.0514% (0.78 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 20.69 +/- 7.13 0.499% * 0.0104% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 15.13 +/- 2.74 0.306% * 0.0143% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 18.29 +/- 6.99 1.224% * 0.0034% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 22.33 +/- 4.69 0.115% * 0.0231% (0.35 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 21.29 +/- 5.54 0.153% * 0.0118% (0.18 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 21.99 +/- 6.26 0.178% * 0.0053% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.17, 8.07, 122.58 ppm): 12 chemical-shift based assignments, quality = 0.685, support = 0.966, residual support = 1.33: HB2 LEU 74 - HN CYS 121 14.91 +/- 6.79 10.919% * 30.9246% (0.83 1.05 1.33) = 35.499% kept HG LEU 74 - HN CYS 121 15.66 +/- 6.19 7.289% * 33.1181% (0.84 1.10 1.33) = 25.378% kept HB2 LEU 74 - HN VAL 122 15.42 +/- 7.08 11.215% * 13.0964% (0.37 0.99 1.81) = 15.440% kept HG LEU 74 - HN VAL 122 16.16 +/- 6.51 8.300% * 15.2924% (0.38 1.13 1.81) = 13.343% kept QG2 THR 106 - HN CYS 121 11.35 +/- 6.59 18.958% * 3.1317% (0.85 0.10 0.02) = 6.241% kept QG2 THR 106 - HN VAL 122 12.14 +/- 6.29 11.843% * 2.4271% (0.38 0.18 0.02) = 3.022% kept HG3 PRO 59 - HN CYS 121 22.69 +/- 6.70 7.489% * 0.5318% (0.74 0.02 0.02) = 0.419% kept HG3 PRO 59 - HN VAL 122 23.43 +/- 7.16 9.582% * 0.2390% (0.33 0.02 0.02) = 0.241% kept HB3 LYS+ 66 - HN CYS 121 23.00 +/- 5.27 2.480% * 0.5800% (0.81 0.02 0.02) = 0.151% kept HB ILE 68 - HN CYS 121 19.71 +/- 4.20 4.730% * 0.2749% (0.38 0.02 0.02) = 0.137% kept HB3 LYS+ 66 - HN VAL 122 23.68 +/- 5.85 2.482% * 0.2606% (0.36 0.02 0.02) = 0.068% HB ILE 68 - HN VAL 122 20.18 +/- 4.54 4.714% * 0.1235% (0.17 0.02 0.02) = 0.061% Distance limit 5.02 A violated in 7 structures by 2.85 A, kept. Peak 358 (4.42, 8.07, 122.58 ppm): 16 chemical-shift based assignments, quality = 0.702, support = 2.96, residual support = 15.4: O HA CYS 121 - HN CYS 121 2.60 +/- 0.28 49.129% * 67.1061% (0.83 10.0 2.85 17.85) = 72.595% kept O HA CYS 121 - HN VAL 122 2.85 +/- 0.50 41.004% * 30.1557% (0.37 10.0 3.26 8.79) = 27.227% kept HA VAL 73 - HN CYS 121 16.26 +/- 6.76 3.435% * 2.2828% (0.73 1.0 0.77 0.02) = 0.173% kept HA ASN 89 - HN CYS 121 12.90 +/- 4.34 0.812% * 0.0490% (0.60 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN VAL 122 16.70 +/- 6.80 1.407% * 0.0266% (0.33 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN CYS 121 15.87 +/- 4.59 0.564% * 0.0603% (0.74 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN VAL 122 16.72 +/- 4.58 0.774% * 0.0271% (0.33 1.0 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 18.97 +/- 5.32 0.316% * 0.0581% (0.72 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 13.77 +/- 4.41 0.621% * 0.0220% (0.27 1.0 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 19.07 +/- 4.67 0.239% * 0.0505% (0.62 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 20.06 +/- 5.81 0.355% * 0.0261% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 23.18 +/- 4.44 0.106% * 0.0658% (0.81 1.0 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 20.07 +/- 5.06 0.238% * 0.0227% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN CYS 121 18.70 +/- 5.59 0.318% * 0.0122% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 122 19.16 +/- 6.21 0.580% * 0.0055% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 23.76 +/- 5.07 0.103% * 0.0296% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 359 (1.95, 8.07, 122.58 ppm): 24 chemical-shift based assignments, quality = 0.331, support = 3.21, residual support = 31.2: O HB VAL 122 - HN VAL 122 2.60 +/- 0.49 66.064% * 68.0677% (0.31 10.0 3.20 32.60) = 94.071% kept HB VAL 122 - HN CYS 121 5.54 +/- 1.05 10.016% * 26.9592% (0.69 1.0 3.56 8.79) = 5.649% kept HB2 GLU- 75 - HN CYS 121 17.45 +/- 7.05 3.537% * 3.2684% (0.77 1.0 0.39 0.02) = 0.242% kept HG3 PRO 116 - HN CYS 121 11.67 +/- 2.88 2.235% * 0.1696% (0.77 1.0 0.02 0.02) = 0.008% HB2 PRO 116 - HN CYS 121 10.97 +/- 2.84 2.278% * 0.1147% (0.52 1.0 0.02 0.02) = 0.005% HG2 PRO 112 - HN CYS 121 14.61 +/- 4.75 1.169% * 0.1299% (0.59 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 122 15.67 +/- 4.68 2.176% * 0.0584% (0.26 1.0 0.02 0.02) = 0.003% HG3 PRO 31 - HN CYS 121 19.24 +/- 5.52 0.616% * 0.1887% (0.85 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN CYS 121 21.49 +/- 6.80 0.569% * 0.1875% (0.85 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN CYS 121 16.42 +/- 5.33 0.695% * 0.1446% (0.65 1.0 0.02 0.02) = 0.002% HB2 GLU- 75 - HN VAL 122 17.74 +/- 7.43 1.269% * 0.0762% (0.35 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HN CYS 121 13.52 +/- 5.36 1.774% * 0.0526% (0.24 1.0 0.02 0.35) = 0.002% HG3 PRO 116 - HN VAL 122 12.90 +/- 2.88 1.168% * 0.0762% (0.35 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN VAL 122 19.78 +/- 6.50 0.914% * 0.0848% (0.38 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HN VAL 122 12.23 +/- 3.09 1.210% * 0.0516% (0.23 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 16.92 +/- 5.71 0.689% * 0.0650% (0.29 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 122 22.48 +/- 7.22 0.415% * 0.0843% (0.38 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 14.25 +/- 5.30 1.244% * 0.0236% (0.11 1.0 0.02 0.44) = 0.001% HB ILE 29 - HN CYS 121 18.30 +/- 3.79 0.332% * 0.0645% (0.29 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 24.27 +/- 7.95 0.302% * 0.0421% (0.19 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 121 17.84 +/- 4.62 0.368% * 0.0292% (0.13 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 19.10 +/- 4.72 0.336% * 0.0290% (0.13 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 24.51 +/- 8.15 0.301% * 0.0189% (0.09 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 122 18.88 +/- 5.27 0.321% * 0.0131% (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 360 (2.36, 8.07, 122.58 ppm): 10 chemical-shift based assignments, quality = 0.819, support = 2.63, residual support = 17.5: O HB2 CYS 121 - HN CYS 121 3.08 +/- 0.53 50.110% * 91.7186% (0.84 10.0 2.58 17.85) = 95.629% kept HB2 CYS 121 - HN VAL 122 4.07 +/- 0.59 26.441% * 7.8772% (0.38 1.0 3.82 8.79) = 4.334% kept HB2 TYR 83 - HN VAL 122 14.74 +/- 7.46 7.786% * 0.1640% (0.08 1.0 0.39 2.19) = 0.027% HG3 GLU- 50 - HN CYS 121 21.09 +/- 6.59 3.906% * 0.0782% (0.72 1.0 0.02 0.02) = 0.006% HG3 GLU- 50 - HN VAL 122 21.91 +/- 6.93 1.701% * 0.0351% (0.32 1.0 0.02 0.02) = 0.001% HB2 TYR 83 - HN CYS 121 14.66 +/- 6.42 2.954% * 0.0185% (0.17 1.0 0.02 0.37) = 0.001% HA1 GLY 58 - HN CYS 121 21.62 +/- 6.22 0.596% * 0.0584% (0.53 1.0 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN CYS 121 17.47 +/- 7.44 1.926% * 0.0164% (0.15 1.0 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN VAL 122 17.62 +/- 8.19 3.684% * 0.0074% (0.07 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 122 22.46 +/- 6.81 0.895% * 0.0262% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 361 (8.08, 8.07, 122.58 ppm): 2 diagonal assignments: HN CYS 121 - HN CYS 121 (0.84) kept HN VAL 122 - HN VAL 122 (0.17) kept Peak 362 (0.88, 8.07, 122.58 ppm): 32 chemical-shift based assignments, quality = 0.462, support = 3.06, residual support = 25.6: QG1 VAL 122 - HN VAL 122 2.74 +/- 0.71 29.869% * 14.8954% (0.33 3.29 32.60) = 37.208% kept QG2 VAL 122 - HN VAL 122 3.08 +/- 0.67 24.432% * 16.6620% (0.36 3.38 32.60) = 34.045% kept QG2 VAL 122 - HN CYS 121 5.39 +/- 1.09 6.841% * 27.3106% (0.81 2.49 8.79) = 15.625% kept QG1 VAL 122 - HN CYS 121 5.15 +/- 0.96 4.955% * 26.4660% (0.74 2.63 8.79) = 10.966% kept QG2 VAL 105 - HN CYS 121 11.29 +/- 4.78 9.029% * 1.8727% (0.29 0.47 0.02) = 1.414% kept HG LEU 74 - HN CYS 121 15.66 +/- 6.19 0.461% * 6.3525% (0.43 1.10 1.33) = 0.245% kept HG LEU 74 - HN VAL 122 16.16 +/- 6.51 0.944% * 2.9333% (0.19 1.13 1.81) = 0.232% kept QG2 VAL 105 - HN VAL 122 12.04 +/- 4.72 0.868% * 0.7118% (0.13 0.40 0.02) = 0.052% HG3 LYS+ 117 - HN VAL 122 11.30 +/- 3.68 1.054% * 0.4902% (0.07 0.54 0.02) = 0.043% QD1 LEU 90 - HN CYS 121 12.04 +/- 5.08 2.309% * 0.1501% (0.55 0.02 0.02) = 0.029% QG1 VAL 80 - HN CYS 121 13.72 +/- 6.31 2.026% * 0.1685% (0.62 0.02 0.02) = 0.029% HG3 LYS+ 117 - HN CYS 121 10.30 +/- 2.75 1.212% * 0.2023% (0.15 0.10 0.02) = 0.021% QG2 VAL 87 - HN CYS 121 10.13 +/- 3.17 4.026% * 0.0517% (0.19 0.02 0.02) = 0.017% HB ILE 101 - HN CYS 121 14.26 +/- 6.34 2.668% * 0.0645% (0.24 0.02 0.02) = 0.014% QG1 VAL 80 - HN VAL 122 13.70 +/- 6.99 1.793% * 0.0757% (0.28 0.02 0.02) = 0.011% QD1 LEU 90 - HN VAL 122 12.76 +/- 5.04 1.502% * 0.0675% (0.25 0.02 0.02) = 0.008% QG2 VAL 125 - HN CYS 121 11.81 +/- 1.32 0.343% * 0.2275% (0.84 0.02 0.02) = 0.007% QG2 VAL 125 - HN VAL 122 9.97 +/- 1.30 0.610% * 0.1022% (0.38 0.02 0.02) = 0.005% QG2 VAL 47 - HN CYS 121 18.13 +/- 4.96 0.275% * 0.2240% (0.83 0.02 0.02) = 0.005% QG2 VAL 47 - HN VAL 122 18.63 +/- 5.44 0.566% * 0.1006% (0.37 0.02 0.02) = 0.005% QG2 ILE 100 - HN CYS 121 14.33 +/- 3.86 0.350% * 0.1594% (0.59 0.02 0.02) = 0.005% QG2 ILE 100 - HN VAL 122 14.96 +/- 4.26 0.480% * 0.0716% (0.26 0.02 0.02) = 0.003% HB ILE 101 - HN VAL 122 14.99 +/- 6.37 0.971% * 0.0290% (0.11 0.02 0.02) = 0.002% QG2 VAL 87 - HN VAL 122 11.21 +/- 3.22 1.140% * 0.0232% (0.09 0.02 0.02) = 0.002% QG1 VAL 40 - HN CYS 121 19.48 +/- 4.60 0.087% * 0.2300% (0.85 0.02 0.02) = 0.002% QG1 VAL 47 - HN CYS 121 17.82 +/- 4.33 0.214% * 0.0716% (0.26 0.02 0.02) = 0.001% QG1 VAL 40 - HN VAL 122 19.81 +/- 4.88 0.097% * 0.1034% (0.38 0.02 0.02) = 0.001% QG1 VAL 47 - HN VAL 122 18.34 +/- 4.80 0.271% * 0.0322% (0.12 0.02 0.02) = 0.001% QD1 LEU 67 - HN CYS 121 18.60 +/- 3.25 0.150% * 0.0579% (0.21 0.02 0.02) = 0.001% HG13 ILE 68 - HN CYS 121 18.66 +/- 4.62 0.108% * 0.0459% (0.17 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 19.10 +/- 5.12 0.200% * 0.0206% (0.08 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 18.94 +/- 3.59 0.150% * 0.0260% (0.10 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 363 (2.17, 8.07, 122.58 ppm): 18 chemical-shift based assignments, quality = 0.566, support = 0.729, residual support = 0.281: HG2 PRO 104 - HN CYS 121 13.25 +/- 5.11 6.324% * 22.8122% (0.79 0.79 0.35) = 23.198% kept HB3 PRO 104 - HN CYS 121 13.77 +/- 6.20 6.520% * 17.9843% (0.62 0.79 0.35) = 18.853% kept HB2 ASP- 82 - HN CYS 121 15.64 +/- 6.72 6.448% * 16.7356% (0.77 0.60 0.02) = 17.352% kept HB2 ASP- 82 - HN VAL 122 15.68 +/- 7.58 8.094% * 9.9903% (0.35 0.80 0.45) = 13.002% kept HG2 PRO 104 - HN VAL 122 13.94 +/- 5.23 5.365% * 10.8122% (0.36 0.84 0.44) = 9.327% kept HB3 PRO 104 - HN VAL 122 14.37 +/- 6.22 5.466% * 7.6680% (0.28 0.75 0.44) = 6.740% kept HB3 GLU- 75 - HN CYS 121 17.02 +/- 6.85 5.419% * 7.6917% (0.37 0.58 0.02) = 6.702% kept HB3 GLU- 75 - HN VAL 122 17.38 +/- 7.21 4.487% * 3.9950% (0.16 0.67 0.02) = 2.882% kept HG3 GLN 102 - HN CYS 121 13.61 +/- 4.29 5.962% * 0.6714% (0.13 0.14 0.02) = 0.644% kept HG2 GLN 102 - HN CYS 121 13.96 +/- 4.22 5.159% * 0.5755% (0.79 0.02 0.02) = 0.477% kept HG2 GLN 102 - HN VAL 122 14.92 +/- 4.40 5.550% * 0.2586% (0.36 0.02 0.02) = 0.231% kept HA1 GLY 58 - HN CYS 121 21.62 +/- 6.22 4.382% * 0.1743% (0.24 0.02 0.02) = 0.123% kept HG2 MET 126 - HN CYS 121 15.32 +/- 2.64 5.005% * 0.1388% (0.19 0.02 0.02) = 0.112% kept HB3 LYS+ 78 - HN CYS 121 18.46 +/- 7.73 2.814% * 0.2127% (0.29 0.02 0.02) = 0.096% HB3 LYS+ 78 - HN VAL 122 18.52 +/- 8.61 5.905% * 0.0956% (0.13 0.02 0.02) = 0.091% HA1 GLY 58 - HN VAL 122 22.46 +/- 6.81 5.766% * 0.0783% (0.11 0.02 0.02) = 0.073% HG2 MET 126 - HN VAL 122 13.71 +/- 1.60 6.562% * 0.0624% (0.09 0.02 0.02) = 0.066% HG3 GLN 102 - HN VAL 122 14.56 +/- 4.36 4.772% * 0.0432% (0.06 0.02 0.02) = 0.033% Distance limit 4.96 A violated in 12 structures by 3.04 A, kept. Peak 364 (0.86, 8.17, 122.42 ppm): 13 chemical-shift based assignments, quality = 0.189, support = 3.51, residual support = 34.4: HG3 LYS+ 117 - HN LYS+ 117 4.06 +/- 0.68 26.370% * 50.2313% (0.21 3.57 35.06) = 54.167% kept HG2 LYS+ 117 - HN LYS+ 117 3.98 +/- 0.93 27.043% * 39.8661% (0.17 3.57 35.06) = 44.087% kept HB ILE 101 - HN LYS+ 117 11.33 +/- 4.45 9.598% * 1.8571% (0.24 0.11 0.02) = 0.729% kept QD1 LEU 90 - HN LYS+ 117 11.03 +/- 3.83 4.880% * 2.5424% (0.27 0.14 0.02) = 0.507% kept HG LEU 74 - HN LYS+ 117 12.89 +/- 3.78 1.454% * 4.2054% (0.12 0.51 0.02) = 0.250% kept QG2 ILE 100 - HN LYS+ 117 11.62 +/- 3.31 7.638% * 0.3550% (0.26 0.02 0.02) = 0.111% kept QG2 VAL 122 - HN LYS+ 117 10.23 +/- 3.35 7.598% * 0.2671% (0.20 0.02 0.02) = 0.083% QG2 VAL 47 - HN LYS+ 117 15.04 +/- 4.25 3.891% * 0.1381% (0.10 0.02 0.02) = 0.022% QG1 VAL 122 - HN LYS+ 117 10.42 +/- 3.23 4.239% * 0.0917% (0.07 0.02 0.02) = 0.016% QD1 ILE 29 - HN LYS+ 117 10.47 +/- 3.01 4.111% * 0.0728% (0.05 0.02 0.02) = 0.012% QG2 VAL 125 - HN LYS+ 117 15.64 +/- 3.98 1.132% * 0.1512% (0.11 0.02 0.02) = 0.007% QG1 VAL 40 - HN LYS+ 117 17.78 +/- 3.24 0.975% * 0.1649% (0.12 0.02 0.02) = 0.007% QG1 VAL 80 - HN LYS+ 117 13.75 +/- 2.31 1.070% * 0.0568% (0.04 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 365 (1.78, 8.17, 122.42 ppm): 13 chemical-shift based assignments, quality = 0.231, support = 3.73, residual support = 26.1: O HB2 LYS+ 117 - HN LYS+ 117 3.21 +/- 0.62 34.722% * 31.6103% (0.22 10.0 3.57 35.06) = 36.680% kept O HB3 PRO 116 - HN LYS+ 117 3.68 +/- 0.76 25.869% * 39.4765% (0.27 10.0 4.03 8.86) = 34.129% kept O HB3 LYS+ 117 - HN LYS+ 117 3.35 +/- 0.49 30.463% * 28.6658% (0.20 10.0 3.57 35.06) = 29.184% kept HB3 LYS+ 108 - HN LYS+ 117 16.76 +/- 5.20 1.745% * 0.0302% (0.21 1.0 0.02 0.02) = 0.002% HB3 GLU- 18 - HN LYS+ 117 12.69 +/- 4.28 1.559% * 0.0302% (0.21 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN LYS+ 117 10.04 +/- 1.70 1.346% * 0.0316% (0.22 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN LYS+ 117 15.23 +/- 4.48 0.714% * 0.0394% (0.27 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN LYS+ 117 16.24 +/- 4.70 0.557% * 0.0302% (0.21 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN LYS+ 117 10.96 +/- 2.15 1.152% * 0.0098% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 14.50 +/- 4.07 1.047% * 0.0078% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 18.80 +/- 3.78 0.299% * 0.0239% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 22.16 +/- 4.12 0.107% * 0.0373% (0.26 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 117 15.14 +/- 3.26 0.418% * 0.0069% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 366 (1.17, 8.07, 122.54 ppm): 12 chemical-shift based assignments, quality = 0.736, support = 0.966, residual support = 1.35: HB2 LEU 74 - HN CYS 121 14.91 +/- 6.79 10.919% * 28.2439% (0.86 1.05 1.33) = 32.480% kept HG LEU 74 - HN CYS 121 15.66 +/- 6.19 7.289% * 31.6804% (0.91 1.10 1.33) = 24.319% kept HB2 LEU 74 - HN VAL 122 15.42 +/- 7.08 11.215% * 14.5648% (0.47 0.99 1.81) = 17.202% kept HG LEU 74 - HN VAL 122 16.16 +/- 6.51 8.300% * 17.8129% (0.50 1.13 1.81) = 15.570% kept QG2 THR 106 - HN CYS 121 11.35 +/- 6.59 18.958% * 2.9375% (0.91 0.10 0.02) = 5.865% kept QG2 THR 106 - HN VAL 122 12.14 +/- 6.29 11.843% * 2.7722% (0.50 0.18 0.02) = 3.458% kept HG3 PRO 59 - HN CYS 121 22.69 +/- 6.70 7.489% * 0.5404% (0.86 0.02 0.02) = 0.426% kept HG3 PRO 59 - HN VAL 122 23.43 +/- 7.16 9.582% * 0.2957% (0.47 0.02 0.02) = 0.298% kept HB3 LYS+ 66 - HN CYS 121 23.00 +/- 5.27 2.480% * 0.5250% (0.83 0.02 0.02) = 0.137% kept HB ILE 68 - HN CYS 121 19.71 +/- 4.20 4.730% * 0.2197% (0.35 0.02 0.02) = 0.109% kept HB3 LYS+ 66 - HN VAL 122 23.68 +/- 5.85 2.482% * 0.2873% (0.46 0.02 0.02) = 0.075% HB ILE 68 - HN VAL 122 20.18 +/- 4.54 4.714% * 0.1202% (0.19 0.02 0.02) = 0.060% Distance limit 5.02 A violated in 7 structures by 2.85 A, kept. Peak 367 (3.93, 8.07, 122.54 ppm): 22 chemical-shift based assignments, quality = 0.727, support = 2.74, residual support = 22.8: O HB3 CYS 121 - HN CYS 121 3.35 +/- 0.47 22.303% * 53.0493% (0.93 10.0 2.58 17.85) = 51.537% kept O HA VAL 122 - HN VAL 122 2.87 +/- 0.06 32.064% * 28.0767% (0.49 10.0 2.79 32.60) = 39.215% kept HB3 CYS 121 - HN VAL 122 3.37 +/- 1.05 28.357% * 5.2668% (0.51 1.0 3.63 8.79) = 6.506% kept HA VAL 122 - HN CYS 121 5.06 +/- 0.52 7.136% * 7.9659% (0.90 1.0 3.10 8.79) = 2.476% kept HA LEU 74 - HN CYS 121 15.73 +/- 6.58 1.090% * 3.2104% (0.92 1.0 1.22 1.33) = 0.152% kept HA LEU 74 - HN VAL 122 16.23 +/- 6.96 1.201% * 2.0093% (0.50 1.0 1.39 1.81) = 0.105% kept HA ASN 89 - HN CYS 121 12.90 +/- 4.34 0.801% * 0.0510% (0.89 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HN CYS 121 18.11 +/- 7.92 0.595% * 0.0370% (0.65 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 122 13.77 +/- 4.41 0.705% * 0.0279% (0.49 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN VAL 122 18.47 +/- 9.04 1.407% * 0.0120% (0.21 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN VAL 122 18.14 +/- 8.71 0.801% * 0.0202% (0.35 1.0 0.02 0.02) = 0.001% HB THR 96 - HN CYS 121 20.99 +/- 6.20 0.306% * 0.0513% (0.90 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN CYS 121 18.49 +/- 8.19 0.611% * 0.0219% (0.38 1.0 0.02 0.02) = 0.001% HB THR 96 - HN VAL 122 21.09 +/- 6.77 0.405% * 0.0281% (0.49 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 14.08 +/- 2.85 0.428% * 0.0259% (0.45 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 20.45 +/- 6.64 0.393% * 0.0259% (0.45 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 20.69 +/- 7.13 0.515% * 0.0142% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 21.71 +/- 4.34 0.110% * 0.0482% (0.84 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 15.13 +/- 2.74 0.315% * 0.0142% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 22.33 +/- 4.69 0.118% * 0.0264% (0.46 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 21.29 +/- 5.54 0.157% * 0.0115% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 21.99 +/- 6.26 0.183% * 0.0063% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.42, 8.07, 122.54 ppm): 16 chemical-shift based assignments, quality = 0.797, support = 2.97, residual support = 15.0: O HA CYS 121 - HN CYS 121 2.60 +/- 0.28 44.276% * 62.9764% (0.93 10.0 2.85 17.85) = 68.775% kept O HA CYS 121 - HN VAL 122 2.85 +/- 0.50 36.534% * 34.4604% (0.51 10.0 3.26 8.79) = 31.053% kept HA VAL 73 - HN CYS 121 16.26 +/- 6.76 3.130% * 2.1287% (0.81 1.0 0.77 0.02) = 0.164% kept HA SER 88 - HN CYS 121 12.80 +/- 4.74 10.193% * 0.0125% (0.18 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN VAL 122 16.70 +/- 6.80 1.278% * 0.0302% (0.44 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 121 12.90 +/- 4.34 0.666% * 0.0449% (0.66 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN CYS 121 15.87 +/- 4.59 0.508% * 0.0434% (0.64 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN VAL 122 16.72 +/- 4.58 0.704% * 0.0237% (0.35 1.0 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 19.07 +/- 4.67 0.217% * 0.0566% (0.83 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 13.77 +/- 4.41 0.489% * 0.0246% (0.36 1.0 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 18.97 +/- 5.32 0.287% * 0.0408% (0.60 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 20.06 +/- 5.81 0.322% * 0.0223% (0.33 1.0 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 13.96 +/- 4.65 0.996% * 0.0068% (0.10 1.0 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 20.07 +/- 5.06 0.216% * 0.0310% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 23.18 +/- 4.44 0.095% * 0.0631% (0.93 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 23.76 +/- 5.07 0.087% * 0.0345% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 369 (1.95, 8.07, 122.54 ppm): 22 chemical-shift based assignments, quality = 0.442, support = 3.21, residual support = 31.4: O HB VAL 122 - HN VAL 122 2.60 +/- 0.49 66.522% * 72.3465% (0.42 10.0 3.20 32.60) = 95.092% kept HB VAL 122 - HN CYS 121 5.54 +/- 1.05 10.085% * 23.5315% (0.78 1.0 3.56 8.79) = 4.689% kept HB2 GLU- 75 - HN CYS 121 17.45 +/- 7.05 3.562% * 2.6452% (0.81 1.0 0.39 0.02) = 0.186% kept HG3 PRO 116 - HN CYS 121 11.67 +/- 2.88 2.250% * 0.1461% (0.86 1.0 0.02 0.02) = 0.006% HB2 PRO 116 - HN CYS 121 10.97 +/- 2.84 2.294% * 0.0896% (0.53 1.0 0.02 0.02) = 0.004% HG2 PRO 112 - HN VAL 122 15.67 +/- 4.68 2.191% * 0.0560% (0.33 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN CYS 121 14.61 +/- 4.75 1.177% * 0.1024% (0.60 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN CYS 121 19.24 +/- 5.52 0.621% * 0.1569% (0.92 1.0 0.02 0.02) = 0.002% HB2 GLU- 75 - HN VAL 122 17.74 +/- 7.43 1.278% * 0.0751% (0.44 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN VAL 122 12.90 +/- 2.88 1.176% * 0.0800% (0.47 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN CYS 121 21.49 +/- 6.80 0.573% * 0.1552% (0.91 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN CYS 121 16.42 +/- 5.33 0.700% * 0.1267% (0.74 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HN CYS 121 13.52 +/- 5.36 1.787% * 0.0489% (0.29 1.0 0.02 0.35) = 0.002% HG3 PRO 31 - HN VAL 122 19.78 +/- 6.50 0.920% * 0.0858% (0.50 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HN VAL 122 12.23 +/- 3.09 1.219% * 0.0490% (0.29 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 16.92 +/- 5.71 0.694% * 0.0694% (0.41 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 122 22.48 +/- 7.22 0.418% * 0.0849% (0.50 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 14.25 +/- 5.30 1.253% * 0.0267% (0.16 1.0 0.02 0.44) = 0.001% HB ILE 29 - HN CYS 121 18.30 +/- 3.79 0.334% * 0.0489% (0.29 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 24.27 +/- 7.95 0.304% * 0.0313% (0.18 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 19.10 +/- 4.72 0.338% * 0.0267% (0.16 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 24.51 +/- 8.15 0.304% * 0.0171% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 370 (8.08, 8.07, 122.54 ppm): 2 diagonal assignments: HN CYS 121 - HN CYS 121 (0.90) kept HN VAL 122 - HN VAL 122 (0.21) kept Peak 371 (2.36, 8.07, 122.54 ppm): 8 chemical-shift based assignments, quality = 0.837, support = 2.65, residual support = 17.4: O HB2 CYS 121 - HN CYS 121 3.08 +/- 0.53 55.893% * 90.3121% (0.86 10.0 2.58 17.85) = 94.677% kept HB2 CYS 121 - HN VAL 122 4.07 +/- 0.59 29.988% * 9.4449% (0.47 1.0 3.82 8.79) = 5.312% kept HG3 GLU- 50 - HN CYS 121 21.09 +/- 6.59 4.327% * 0.0710% (0.67 1.0 0.02 0.02) = 0.006% HG3 GLU- 50 - HN VAL 122 21.91 +/- 6.93 1.884% * 0.0389% (0.37 1.0 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN VAL 122 17.62 +/- 8.19 4.104% * 0.0133% (0.13 1.0 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN CYS 121 17.47 +/- 7.44 2.151% * 0.0244% (0.23 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN CYS 121 21.62 +/- 6.22 0.661% * 0.0616% (0.59 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 122 22.46 +/- 6.81 0.991% * 0.0337% (0.32 1.0 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.87, 8.07, 122.54 ppm): 28 chemical-shift based assignments, quality = 0.525, support = 3.11, residual support = 26.5: QG2 VAL 122 - HN VAL 122 3.08 +/- 0.67 25.274% * 21.3811% (0.51 3.38 32.60) = 41.090% kept QG1 VAL 122 - HN VAL 122 2.74 +/- 0.71 30.997% * 14.3184% (0.35 3.29 32.60) = 33.747% kept QG2 VAL 122 - HN CYS 121 5.39 +/- 1.09 7.062% * 28.7806% (0.93 2.49 8.79) = 15.455% kept QG1 VAL 122 - HN CYS 121 5.15 +/- 0.96 5.117% * 20.8927% (0.64 2.63 8.79) = 8.129% kept QG2 VAL 105 - HN CYS 121 11.29 +/- 4.78 9.313% * 1.0831% (0.18 0.47 0.02) = 0.767% kept HG LEU 74 - HN VAL 122 16.16 +/- 6.51 1.066% * 3.4610% (0.25 1.13 1.81) = 0.281% kept HG LEU 74 - HN CYS 121 15.66 +/- 6.19 0.490% * 6.1555% (0.45 1.10 1.33) = 0.229% kept HG3 LYS+ 117 - HN VAL 122 11.30 +/- 3.68 1.140% * 1.0486% (0.16 0.54 0.02) = 0.091% QD1 LEU 90 - HN CYS 121 12.04 +/- 5.08 2.429% * 0.1932% (0.78 0.02 0.02) = 0.036% QG2 VAL 105 - HN VAL 122 12.04 +/- 4.72 0.899% * 0.5013% (0.10 0.40 0.02) = 0.034% HG3 LYS+ 117 - HN CYS 121 10.30 +/- 2.75 1.260% * 0.3554% (0.29 0.10 0.02) = 0.034% HB ILE 101 - HN CYS 121 14.26 +/- 6.34 2.752% * 0.1037% (0.42 0.02 0.02) = 0.022% QG1 VAL 80 - HN CYS 121 13.72 +/- 6.31 2.090% * 0.1217% (0.49 0.02 0.02) = 0.019% QD1 LEU 90 - HN VAL 122 12.76 +/- 5.04 1.553% * 0.1057% (0.42 0.02 0.02) = 0.012% QG1 VAL 80 - HN VAL 122 13.70 +/- 6.99 1.850% * 0.0666% (0.27 0.02 0.02) = 0.009% QG2 ILE 100 - HN CYS 121 14.33 +/- 3.86 0.363% * 0.2007% (0.81 0.02 0.02) = 0.006% QG2 VAL 125 - HN CYS 121 11.81 +/- 1.32 0.362% * 0.2007% (0.81 0.02 0.02) = 0.006% QG2 VAL 125 - HN VAL 122 9.97 +/- 1.30 0.649% * 0.1098% (0.44 0.02 0.02) = 0.005% QG2 VAL 47 - HN VAL 122 18.63 +/- 5.44 0.638% * 0.1057% (0.42 0.02 0.02) = 0.005% HB ILE 101 - HN VAL 122 14.99 +/- 6.37 1.012% * 0.0568% (0.23 0.02 0.02) = 0.004% QG2 VAL 47 - HN CYS 121 18.13 +/- 4.96 0.294% * 0.1932% (0.78 0.02 0.02) = 0.004% QG2 ILE 100 - HN VAL 122 14.96 +/- 4.26 0.500% * 0.1098% (0.44 0.02 0.02) = 0.004% HG2 LYS+ 117 - HN CYS 121 10.31 +/- 2.85 1.031% * 0.0458% (0.18 0.02 0.02) = 0.004% HG2 LYS+ 117 - HN VAL 122 11.42 +/- 3.69 1.138% * 0.0251% (0.10 0.02 0.02) = 0.002% QG1 VAL 40 - HN CYS 121 19.48 +/- 4.60 0.092% * 0.2075% (0.83 0.02 0.02) = 0.001% QG1 VAL 40 - HN VAL 122 19.81 +/- 4.88 0.104% * 0.1135% (0.46 0.02 0.02) = 0.001% QG1 VAL 47 - HN CYS 121 17.82 +/- 4.33 0.225% * 0.0405% (0.16 0.02 0.02) = 0.001% QG1 VAL 47 - HN VAL 122 18.34 +/- 4.80 0.299% * 0.0222% (0.09 0.02 0.02) = 0.001% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.79, 8.20, 122.46 ppm): 14 chemical-shift based assignments, quality = 0.919, support = 3.7, residual support = 28.8: O HB2 LYS+ 117 - HN LYS+ 117 3.21 +/- 0.62 27.408% * 34.9875% (0.98 10.0 3.57 35.06) = 39.712% kept O HB3 LYS+ 117 - HN LYS+ 117 3.35 +/- 0.49 24.322% * 34.6779% (0.97 10.0 3.57 35.06) = 34.929% kept O HB3 PRO 116 - HN LYS+ 117 3.68 +/- 0.76 20.572% * 28.0158% (0.78 10.0 4.03 8.86) = 23.868% kept HD3 LYS+ 117 - HN LYS+ 117 4.36 +/- 1.18 17.151% * 2.0883% (0.24 1.0 4.79 35.06) = 1.483% kept HB3 LYS+ 108 - HN LYS+ 117 16.76 +/- 5.20 1.484% * 0.0349% (0.98 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN LYS+ 117 10.04 +/- 1.70 1.079% * 0.0350% (0.98 1.0 0.02 0.02) = 0.002% HB VAL 73 - HN LYS+ 117 15.21 +/- 4.64 4.065% * 0.0061% (0.17 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN LYS+ 117 12.69 +/- 4.28 1.270% * 0.0131% (0.37 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HN LYS+ 117 14.50 +/- 4.07 0.808% * 0.0184% (0.52 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN LYS+ 117 15.23 +/- 4.48 0.436% * 0.0292% (0.82 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 117 16.82 +/- 4.88 0.621% * 0.0144% (0.40 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 18.80 +/- 3.78 0.246% * 0.0331% (0.93 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 16.24 +/- 4.70 0.452% * 0.0131% (0.37 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 22.16 +/- 4.12 0.086% * 0.0331% (0.93 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 374 (0.85, 8.20, 122.46 ppm): 11 chemical-shift based assignments, quality = 0.96, support = 3.54, residual support = 34.7: HG3 LYS+ 117 - HN LYS+ 117 4.06 +/- 0.68 27.365% * 47.7836% (0.98 3.57 35.06) = 49.902% kept HG2 LYS+ 117 - HN LYS+ 117 3.98 +/- 0.93 27.860% * 46.1144% (0.95 3.57 35.06) = 49.031% kept HB ILE 101 - HN LYS+ 117 11.33 +/- 4.45 9.909% * 1.4528% (0.95 0.11 0.02) = 0.549% kept QD1 LEU 90 - HN LYS+ 117 11.03 +/- 3.83 5.011% * 1.2198% (0.63 0.14 0.02) = 0.233% kept HG LEU 74 - HN LYS+ 117 12.89 +/- 3.78 1.554% * 2.8580% (0.41 0.51 0.02) = 0.170% kept QG2 ILE 100 - HN LYS+ 117 11.62 +/- 3.31 7.867% * 0.1622% (0.59 0.02 0.02) = 0.049% QG2 VAL 122 - HN LYS+ 117 10.23 +/- 3.35 7.929% * 0.0825% (0.30 0.02 0.02) = 0.025% QD1 ILE 29 - HN LYS+ 117 10.47 +/- 3.01 4.051% * 0.1514% (0.55 0.02 0.02) = 0.023% HG2 LYS+ 113 - HN LYS+ 117 10.03 +/- 1.96 3.018% * 0.0744% (0.27 0.02 0.02) = 0.009% HG3 LYS+ 113 - HN LYS+ 117 9.91 +/- 2.12 3.849% * 0.0413% (0.15 0.02 0.02) = 0.006% QG1 VAL 94 - HN LYS+ 117 12.34 +/- 2.50 1.588% * 0.0595% (0.22 0.02 0.02) = 0.004% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.20, 8.20, 122.46 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.93) kept Peak 376 (1.37, 8.20, 122.46 ppm): 10 chemical-shift based assignments, quality = 0.7, support = 1.36, residual support = 1.55: HB2 LYS+ 20 - HN LYS+ 117 13.18 +/- 4.23 8.896% * 37.5488% (0.82 2.08 1.98) = 34.083% kept HB3 LYS+ 20 - HN LYS+ 117 13.13 +/- 4.10 8.947% * 23.6496% (0.98 1.10 1.98) = 21.589% kept HD3 LYS+ 20 - HN LYS+ 117 13.04 +/- 4.65 11.730% * 9.8954% (0.30 1.48 1.98) = 11.844% kept HG3 LYS+ 20 - HN LYS+ 117 13.04 +/- 4.72 10.788% * 9.5236% (0.30 1.43 1.98) = 10.483% kept QB ALA 91 - HN LYS+ 117 11.68 +/- 2.99 15.227% * 6.0768% (0.78 0.35 0.02) = 9.441% kept HG LEU 74 - HN LYS+ 117 12.89 +/- 3.78 10.567% * 5.5819% (0.50 0.51 0.02) = 6.018% kept HG13 ILE 19 - HN LYS+ 117 14.95 +/- 4.45 8.351% * 6.6448% (0.55 0.54 0.02) = 5.662% kept HG3 ARG+ 22 - HN LYS+ 117 13.13 +/- 3.75 11.928% * 0.2624% (0.59 0.02 0.02) = 0.319% kept QG2 THR 39 - HN LYS+ 117 18.74 +/- 4.82 7.763% * 0.3880% (0.88 0.02 0.02) = 0.307% kept HG2 LYS+ 78 - HN LYS+ 117 17.84 +/- 4.05 5.802% * 0.4288% (0.97 0.02 0.02) = 0.254% kept Distance limit 5.50 A violated in 12 structures by 2.49 A, kept. Peak 377 (4.78, 8.20, 122.46 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 2.37, residual support = 8.72: O HA PRO 116 - HN LYS+ 117 2.70 +/- 0.54 71.442% * 92.8196% (0.98 10.0 2.39 8.86) = 98.436% kept HA ASP- 115 - HN LYS+ 117 5.37 +/- 1.11 22.403% * 4.4371% (0.95 1.0 0.99 0.02) = 1.476% kept HA ASN 89 - HN LYS+ 117 10.79 +/- 2.02 2.132% * 2.6433% (0.25 1.0 2.21 0.52) = 0.084% HA LYS+ 113 - HN LYS+ 117 9.66 +/- 1.86 3.624% * 0.0857% (0.90 1.0 0.02 0.02) = 0.005% HA VAL 40 - HN LYS+ 117 20.14 +/- 3.85 0.399% * 0.0143% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.36, 8.20, 122.46 ppm): 12 chemical-shift based assignments, quality = 0.979, support = 3.57, residual support = 35.0: O HA LYS+ 117 - HN LYS+ 117 2.64 +/- 0.26 78.989% * 91.4376% (0.98 10.0 3.57 35.06) = 99.796% kept HA ASN 89 - HN LYS+ 117 10.79 +/- 2.02 1.660% * 7.9712% (0.77 1.0 2.21 0.52) = 0.183% kept HA2 GLY 26 - HN LYS+ 117 12.87 +/- 4.39 9.307% * 0.0896% (0.96 1.0 0.02 0.02) = 0.012% HA1 GLY 26 - HN LYS+ 117 13.39 +/- 4.47 4.405% * 0.0844% (0.90 1.0 0.02 0.02) = 0.005% HA VAL 73 - HN LYS+ 117 14.56 +/- 3.93 1.713% * 0.0912% (0.98 1.0 0.02 0.02) = 0.002% HA LYS+ 60 - HN LYS+ 117 19.30 +/- 4.03 0.815% * 0.0592% (0.63 1.0 0.02 0.02) = 0.001% HA THR 38 - HN LYS+ 117 22.04 +/- 5.43 0.644% * 0.0699% (0.75 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN LYS+ 117 15.52 +/- 4.63 0.871% * 0.0282% (0.30 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 117 16.19 +/- 3.58 0.607% * 0.0312% (0.33 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 117 18.76 +/- 4.58 0.390% * 0.0481% (0.52 1.0 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 19.86 +/- 3.66 0.386% * 0.0376% (0.40 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 117 23.69 +/- 5.38 0.214% * 0.0518% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 379 (8.70, 8.71, 122.58 ppm): 1 diagonal assignment: * HN VAL 40 - HN VAL 40 (0.86) kept Peak 380 (2.47, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 4.26, residual support = 25.7: * O HB VAL 40 - HN VAL 40 3.22 +/- 0.41 89.926% * 99.8273% (0.94 10.0 4.26 25.72) = 99.996% kept HG3 PRO 35 - HN VAL 40 10.96 +/- 2.06 3.511% * 0.0434% (0.41 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN VAL 40 17.18 +/- 3.52 1.609% * 0.0888% (0.83 1.0 0.02 0.02) = 0.002% HG3 GLU- 45 - HN VAL 40 10.53 +/- 2.07 4.590% * 0.0143% (0.13 1.0 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN VAL 40 25.38 +/- 4.87 0.364% * 0.0263% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 381 (0.88, 8.71, 122.58 ppm): 15 chemical-shift based assignments, quality = 0.988, support = 3.46, residual support = 25.7: * QG1 VAL 40 - HN VAL 40 1.99 +/- 0.31 87.781% * 95.5098% (0.99 3.46 25.72) = 99.960% kept QG2 VAL 47 - HN VAL 40 10.57 +/- 2.40 2.083% * 0.5474% (0.98 0.02 0.02) = 0.014% QD1 LEU 67 - HN VAL 40 9.17 +/- 3.38 4.494% * 0.1705% (0.31 0.02 0.02) = 0.009% QG1 VAL 47 - HN VAL 40 10.01 +/- 1.88 1.566% * 0.2073% (0.37 0.02 0.02) = 0.004% QG2 ILE 100 - HN VAL 40 13.61 +/- 4.32 0.791% * 0.3350% (0.60 0.02 0.02) = 0.003% QD1 LEU 90 - HN VAL 40 15.38 +/- 4.43 0.492% * 0.3127% (0.56 0.02 0.02) = 0.002% HG13 ILE 68 - HN VAL 40 10.27 +/- 2.76 0.970% * 0.1377% (0.25 0.02 0.02) = 0.002% HG LEU 74 - HN VAL 40 14.45 +/- 2.92 0.366% * 0.2775% (0.50 0.02 0.02) = 0.001% QG1 VAL 122 - HN VAL 40 21.07 +/- 5.30 0.189% * 0.5099% (0.91 0.02 0.02) = 0.001% QG2 VAL 122 - HN VAL 40 20.95 +/- 4.90 0.182% * 0.4953% (0.89 0.02 0.02) = 0.001% QG2 VAL 125 - HN VAL 40 24.29 +/- 6.15 0.158% * 0.5511% (0.99 0.02 0.02) = 0.001% QG1 VAL 80 - HN VAL 40 20.16 +/- 4.31 0.153% * 0.4423% (0.79 0.02 0.02) = 0.001% QG2 VAL 87 - HN VAL 40 17.05 +/- 3.97 0.340% * 0.1536% (0.27 0.02 0.02) = 0.001% QG2 VAL 105 - HN VAL 40 16.72 +/- 2.31 0.218% * 0.2271% (0.41 0.02 0.02) = 0.001% HB ILE 101 - HN VAL 40 17.54 +/- 3.30 0.216% * 0.1230% (0.22 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.73, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.275, support = 4.35, residual support = 25.7: O HA VAL 40 - HN VAL 40 2.78 +/- 0.06 93.476% * 99.2069% (0.27 10.0 4.35 25.72) = 99.982% kept HA PRO 31 - HN VAL 40 11.45 +/- 2.94 3.155% * 0.3294% (0.91 1.0 0.02 0.02) = 0.011% HA2 GLY 30 - HN VAL 40 12.91 +/- 3.64 1.941% * 0.2308% (0.64 1.0 0.02 0.02) = 0.005% HA MET 118 - HN VAL 40 23.23 +/- 4.93 0.937% * 0.1217% (0.34 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 40 17.44 +/- 2.66 0.491% * 0.1112% (0.31 1.0 0.02 0.02) = 0.001% Reference assignment not found: HA THR 39 - HN VAL 40 Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 383 (3.43, 8.71, 122.58 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 1.05, residual support = 2.08: O HA THR 39 - HN VAL 40 2.60 +/- 0.41 94.469% * 99.3644% (0.99 10.0 1.05 2.08) = 99.993% kept HB2 SER 69 - HN VAL 40 11.95 +/- 4.14 2.606% * 0.1797% (0.94 1.0 0.02 0.02) = 0.005% HA VAL 62 - HN VAL 40 15.79 +/- 2.66 0.653% * 0.1152% (0.60 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN VAL 40 14.11 +/- 1.86 1.006% * 0.0305% (0.16 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 40 17.44 +/- 2.66 0.444% * 0.0682% (0.35 1.0 0.02 0.02) = 0.000% HB THR 79 - HN VAL 40 24.73 +/- 4.71 0.159% * 0.1754% (0.91 1.0 0.02 0.02) = 0.000% HB3 TRP 51 - HN VAL 40 17.36 +/- 2.32 0.468% * 0.0333% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 40 23.12 +/- 4.37 0.196% * 0.0333% (0.17 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 40 - HN VAL 40 Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.16, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 4.06, residual support = 23.2: * T HN SER 41 - HN VAL 40 2.69 +/- 0.22 97.007% * 99.8306% (0.99 10.00 4.06 23.21) = 99.999% kept HN SER 77 - HN VAL 40 20.15 +/- 4.61 0.734% * 0.0686% (0.68 1.00 0.02 0.02) = 0.001% HN ALA 33 - HN VAL 40 11.73 +/- 1.72 1.494% * 0.0154% (0.15 1.00 0.02 0.32) = 0.000% HN LYS+ 120 - HN VAL 40 23.86 +/- 5.19 0.300% * 0.0606% (0.60 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN VAL 40 23.57 +/- 4.80 0.464% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 385 (0.71, 8.71, 122.58 ppm): 11 chemical-shift based assignments, quality = 0.717, support = 4.14, residual support = 25.7: * QG2 VAL 40 - HN VAL 40 2.78 +/- 0.68 69.528% * 96.7882% (0.72 4.15 25.72) = 99.849% kept HG LEU 67 - HN VAL 40 11.51 +/- 3.61 8.657% * 0.4667% (0.72 0.02 0.02) = 0.060% QG2 ILE 48 - HN VAL 40 11.22 +/- 1.69 2.178% * 0.6427% (0.99 0.02 0.02) = 0.021% QD1 ILE 68 - HN VAL 40 9.19 +/- 2.12 4.264% * 0.3129% (0.48 0.02 0.02) = 0.020% HG2 PRO 59 - HN VAL 40 17.64 +/- 5.08 2.068% * 0.4912% (0.76 0.02 0.02) = 0.015% QD1 ILE 19 - HN VAL 40 8.16 +/- 1.37 4.381% * 0.1787% (0.27 0.02 0.02) = 0.012% QG2 ILE 101 - HN VAL 40 14.57 +/- 3.03 0.916% * 0.6300% (0.97 0.02 0.02) = 0.009% HG3 LYS+ 66 - HN VAL 40 13.94 +/- 3.43 3.125% * 0.1272% (0.20 0.02 0.02) = 0.006% QG2 VAL 94 - HN VAL 40 12.69 +/- 2.67 2.012% * 0.1431% (0.22 0.02 0.37) = 0.004% HG12 ILE 19 - HN VAL 40 10.46 +/- 1.78 1.976% * 0.1272% (0.20 0.02 0.02) = 0.004% HG LEU 74 - HN VAL 40 14.45 +/- 2.92 0.894% * 0.0921% (0.14 0.02 0.02) = 0.001% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.95, 8.71, 122.58 ppm): 1 chemical-shift based assignment, quality = 0.173, support = 0.02, residual support = 0.02: HA HIS+ 98 - HN VAL 40 14.33 +/- 4.51 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.83 A, eliminated. Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 388 (4.83, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 390 (8.42, 8.43, 122.24 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.89) kept Peak 391 (2.23, 8.43, 122.24 ppm): 24 chemical-shift based assignments, quality = 0.981, support = 3.75, residual support = 35.6: * HG3 GLU- 75 - HN GLU- 75 3.88 +/- 0.42 37.879% * 80.3075% (1.00 3.88 37.21) = 95.805% kept HG3 GLU- 18 - HN GLU- 75 9.74 +/- 3.26 9.119% * 11.5699% (0.69 0.81 0.02) = 3.323% kept HG3 GLU- 18 - HN LYS+ 113 12.79 +/- 4.74 5.048% * 2.2900% (0.23 0.47 1.11) = 0.364% kept HB VAL 80 - HN GLU- 75 10.42 +/- 2.86 5.472% * 1.8140% (0.49 0.18 0.02) = 0.313% kept HA1 GLY 58 - HN LYS+ 113 16.53 +/- 4.58 1.890% * 0.9107% (0.13 0.33 0.02) = 0.054% HG3 GLU- 109 - HN LYS+ 113 11.09 +/- 3.05 9.651% * 0.0688% (0.17 0.02 0.02) = 0.021% HG3 GLU- 107 - HN GLU- 75 15.59 +/- 4.22 1.822% * 0.2678% (0.65 0.02 0.02) = 0.015% HG3 MET 118 - HN GLU- 75 15.86 +/- 4.86 1.296% * 0.3457% (0.83 0.02 0.02) = 0.014% HG2 GLU- 56 - HN LYS+ 113 18.22 +/- 5.68 2.852% * 0.1226% (0.30 0.02 0.02) = 0.011% HG3 MET 126 - HN GLU- 75 22.32 +/- 8.73 2.035% * 0.1702% (0.41 0.02 0.02) = 0.011% HG3 MET 118 - HN LYS+ 113 11.37 +/- 3.40 2.661% * 0.1181% (0.28 0.02 0.02) = 0.010% HB3 PRO 52 - HN GLU- 75 22.08 +/- 4.49 0.727% * 0.3821% (0.92 0.02 0.02) = 0.009% HB2 GLU- 50 - HN GLU- 75 17.33 +/- 3.09 0.740% * 0.2510% (0.61 0.02 0.02) = 0.006% HG3 GLU- 75 - HN LYS+ 113 15.85 +/- 3.70 1.240% * 0.1414% (0.34 0.02 0.02) = 0.006% HG3 MET 126 - HN LYS+ 113 21.70 +/- 6.61 2.948% * 0.0581% (0.14 0.02 0.02) = 0.005% HG3 GLU- 107 - HN LYS+ 113 14.13 +/- 3.57 1.803% * 0.0915% (0.22 0.02 0.02) = 0.005% HB3 PRO 52 - HN LYS+ 113 18.11 +/- 5.17 1.190% * 0.1305% (0.31 0.02 0.02) = 0.005% HG3 GLU- 54 - HN LYS+ 113 16.40 +/- 6.70 6.894% * 0.0218% (0.05 0.02 0.02) = 0.005% HG2 GLU- 56 - HN GLU- 75 21.61 +/- 4.81 0.388% * 0.3590% (0.87 0.02 0.02) = 0.004% HG3 GLU- 109 - HN GLU- 75 17.41 +/- 2.72 0.571% * 0.2015% (0.49 0.02 0.02) = 0.004% HA1 GLY 58 - HN GLU- 75 18.55 +/- 4.03 0.641% * 0.1594% (0.38 0.02 0.02) = 0.003% HB VAL 80 - HN LYS+ 113 16.06 +/- 4.60 1.367% * 0.0688% (0.17 0.02 0.02) = 0.003% HB2 GLU- 50 - HN LYS+ 113 16.65 +/- 4.76 1.053% * 0.0858% (0.21 0.02 0.02) = 0.003% HG3 GLU- 54 - HN GLU- 75 21.61 +/- 5.20 0.713% * 0.0639% (0.15 0.02 0.02) = 0.001% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 392 (1.55, 8.43, 122.24 ppm): 20 chemical-shift based assignments, quality = 0.195, support = 3.31, residual support = 12.2: * HG LEU 74 - HN GLU- 75 4.35 +/- 0.76 30.486% * 44.1405% (0.14 4.28 16.58) = 72.924% kept HG LEU 17 - HN GLU- 75 9.67 +/- 3.97 10.838% * 21.2317% (0.37 0.75 0.18) = 12.470% kept QG2 THR 24 - HN LYS+ 113 10.86 +/- 5.83 11.320% * 19.1536% (0.34 0.75 0.86) = 11.750% kept HB ILE 19 - HN GLU- 75 9.68 +/- 2.81 7.939% * 2.2416% (0.34 0.09 0.02) = 0.964% kept HB3 LEU 23 - HN LYS+ 113 11.46 +/- 5.20 6.332% * 1.7566% (0.31 0.08 1.22) = 0.603% kept QG2 VAL 80 - HN GLU- 75 9.31 +/- 2.27 5.560% * 0.8541% (0.56 0.02 0.02) = 0.257% kept HG LEU 17 - HN LYS+ 113 12.02 +/- 2.67 3.265% * 1.0239% (0.13 0.11 0.10) = 0.181% kept HB3 LEU 90 - HN GLU- 75 13.10 +/- 2.69 1.539% * 1.3086% (0.87 0.02 0.02) = 0.109% kept HG13 ILE 29 - HN LYS+ 113 12.94 +/- 4.50 3.883% * 0.4875% (0.32 0.02 0.02) = 0.103% kept HG13 ILE 29 - HN GLU- 75 13.69 +/- 2.13 1.320% * 1.4270% (0.94 0.02 0.02) = 0.102% kept HB3 LEU 90 - HN LYS+ 113 12.23 +/- 3.27 4.151% * 0.4470% (0.30 0.02 0.02) = 0.101% kept HB ILE 19 - HN LYS+ 113 14.77 +/- 3.46 1.956% * 0.9306% (0.12 0.11 0.02) = 0.099% HB3 LEU 23 - HN GLU- 75 14.75 +/- 2.83 1.171% * 1.3529% (0.89 0.02 0.02) = 0.086% QG2 THR 24 - HN GLU- 75 14.49 +/- 2.95 1.021% * 1.4952% (0.99 0.02 0.02) = 0.083% QG2 VAL 80 - HN LYS+ 113 13.49 +/- 4.42 3.897% * 0.2918% (0.19 0.02 0.02) = 0.062% HG LEU 74 - HN LYS+ 113 13.00 +/- 2.99 2.416% * 0.3255% (0.05 0.09 0.02) = 0.043% HD3 LYS+ 60 - HN GLU- 75 18.17 +/- 4.01 0.787% * 0.6763% (0.45 0.02 0.02) = 0.029% HG3 LYS+ 60 - HN GLU- 75 18.71 +/- 4.14 0.900% * 0.4656% (0.31 0.02 0.02) = 0.023% HD3 LYS+ 60 - HN LYS+ 113 18.67 +/- 4.94 0.587% * 0.2310% (0.15 0.02 0.02) = 0.007% HG3 LYS+ 60 - HN LYS+ 113 19.09 +/- 5.68 0.632% * 0.1591% (0.11 0.02 0.02) = 0.005% Distance limit 4.95 A violated in 0 structures by 0.04 A, kept. Peak 393 (2.02, 8.43, 122.24 ppm): 30 chemical-shift based assignments, quality = 0.358, support = 4.28, residual support = 21.9: O HB2 PRO 112 - HN LYS+ 113 2.65 +/- 0.75 25.429% * 30.8742% (0.34 10.0 4.37 14.22) = 37.173% kept * O HB3 GLU- 75 - HN GLU- 75 2.62 +/- 0.49 19.386% * 36.3374% (0.40 10.0 4.11 37.21) = 33.354% kept O HB3 PRO 112 - HN LYS+ 113 2.87 +/- 0.81 19.898% * 31.1499% (0.34 10.0 4.37 14.22) = 29.348% kept HB2 GLU- 18 - HN GLU- 75 9.81 +/- 3.18 2.260% * 0.4729% (0.89 1.0 0.12 0.02) = 0.051% HB2 PRO 112 - HN GLU- 75 14.71 +/- 4.11 5.189% * 0.0904% (0.99 1.0 0.02 0.02) = 0.022% HG2 PRO 116 - HN LYS+ 113 6.06 +/- 3.25 13.283% * 0.0311% (0.34 1.0 0.02 0.02) = 0.020% HB3 PRO 112 - HN GLU- 75 14.53 +/- 4.34 2.188% * 0.0912% (1.00 1.0 0.02 0.02) = 0.009% HB VAL 105 - HN GLU- 75 10.32 +/- 3.63 1.217% * 0.0762% (0.83 1.0 0.02 0.02) = 0.004% HG2 PRO 116 - HN GLU- 75 12.76 +/- 3.22 0.747% * 0.0910% (1.00 1.0 0.02 0.02) = 0.003% HG2 PRO 86 - HN GLU- 75 11.06 +/- 3.34 0.880% * 0.0662% (0.72 1.0 0.02 0.02) = 0.003% HB VAL 105 - HN LYS+ 113 11.89 +/- 3.58 2.204% * 0.0260% (0.28 1.0 0.02 0.02) = 0.003% HB3 PRO 31 - HN GLU- 75 10.89 +/- 2.51 0.384% * 0.0863% (0.94 1.0 0.02 0.02) = 0.002% HG2 PRO 86 - HN LYS+ 113 7.59 +/- 2.04 1.305% * 0.0226% (0.25 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN GLU- 75 15.19 +/- 3.81 0.238% * 0.0863% (0.94 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN LYS+ 113 13.06 +/- 4.43 0.732% * 0.0279% (0.31 1.0 0.02 1.11) = 0.001% HB3 LYS+ 110 - HN LYS+ 113 8.16 +/- 1.53 1.195% * 0.0140% (0.15 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 75 16.29 +/- 4.05 0.203% * 0.0697% (0.76 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 75 15.34 +/- 3.75 0.231% * 0.0553% (0.61 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN GLU- 75 15.84 +/- 3.80 0.292% * 0.0409% (0.45 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 75 11.19 +/- 3.17 0.472% * 0.0227% (0.25 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 75 19.58 +/- 4.16 0.092% * 0.0863% (0.94 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 113 7.80 +/- 1.95 0.970% * 0.0078% (0.08 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 13.36 +/- 3.35 0.382% * 0.0189% (0.21 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 113 16.01 +/- 2.56 0.146% * 0.0295% (0.32 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 15.24 +/- 3.02 0.283% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 113 21.19 +/- 4.28 0.106% * 0.0295% (0.32 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 18.66 +/- 4.28 0.105% * 0.0238% (0.26 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 19.06 +/- 3.10 0.068% * 0.0295% (0.32 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 75 19.26 +/- 3.97 0.056% * 0.0227% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 20.70 +/- 3.30 0.060% * 0.0078% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.40, 8.43, 122.24 ppm): 22 chemical-shift based assignments, quality = 0.486, support = 3.72, residual support = 13.7: * HG LEU 74 - HN GLU- 75 4.35 +/- 0.76 36.096% * 49.1223% (0.44 4.28 16.58) = 82.726% kept HB2 LYS+ 20 - HN GLU- 75 8.66 +/- 2.12 8.584% * 19.1549% (0.61 1.22 0.10) = 7.671% kept HD3 LYS+ 20 - HN GLU- 75 8.40 +/- 2.00 7.321% * 19.4184% (1.00 0.75 0.10) = 6.633% kept HB3 LYS+ 20 - HN GLU- 75 9.12 +/- 2.02 5.885% * 9.2455% (0.31 1.15 0.10) = 2.539% kept QB ALA 42 - HN GLU- 75 13.33 +/- 3.72 6.297% * 0.3769% (0.72 0.02 0.02) = 0.111% kept HG LEU 74 - HN LYS+ 113 13.00 +/- 2.99 3.849% * 0.3623% (0.15 0.09 0.02) = 0.065% QG2 THR 38 - HN GLU- 75 12.39 +/- 2.93 3.743% * 0.3357% (0.65 0.02 0.02) = 0.059% QG2 THR 39 - HN GLU- 75 14.45 +/- 3.64 3.385% * 0.2730% (0.52 0.02 0.02) = 0.043% QB ALA 37 - HN GLU- 75 15.52 +/- 3.25 1.909% * 0.3357% (0.65 0.02 0.02) = 0.030% HG2 LYS+ 78 - HN GLU- 75 10.17 +/- 1.37 3.602% * 0.1770% (0.34 0.02 0.02) = 0.030% HD3 LYS+ 20 - HN LYS+ 113 13.39 +/- 2.37 3.145% * 0.1769% (0.34 0.02 0.02) = 0.026% HD3 LYS+ 44 - HN GLU- 75 16.25 +/- 4.12 2.117% * 0.1294% (0.25 0.02 0.02) = 0.013% HB2 LYS+ 20 - HN LYS+ 113 13.37 +/- 2.61 2.126% * 0.1075% (0.21 0.02 0.02) = 0.011% QB ALA 42 - HN LYS+ 113 17.14 +/- 2.97 1.419% * 0.1287% (0.25 0.02 0.02) = 0.009% QG2 THR 38 - HN LYS+ 113 16.99 +/- 2.82 1.224% * 0.1147% (0.22 0.02 0.02) = 0.007% HB3 LYS+ 20 - HN LYS+ 113 13.50 +/- 2.41 2.384% * 0.0547% (0.11 0.02 0.02) = 0.006% HG3 LYS+ 108 - HN GLU- 75 17.74 +/- 3.66 0.997% * 0.1294% (0.25 0.02 0.02) = 0.006% HG3 LYS+ 108 - HN LYS+ 113 13.67 +/- 2.59 2.452% * 0.0442% (0.08 0.02 0.02) = 0.005% QG2 THR 39 - HN LYS+ 113 18.57 +/- 3.01 1.035% * 0.0933% (0.18 0.02 0.02) = 0.005% QB ALA 37 - HN LYS+ 113 20.33 +/- 3.07 0.588% * 0.1147% (0.22 0.02 0.02) = 0.003% HG2 LYS+ 78 - HN LYS+ 113 18.30 +/- 4.26 1.105% * 0.0605% (0.12 0.02 0.02) = 0.003% HD3 LYS+ 44 - HN LYS+ 113 20.03 +/- 3.70 0.737% * 0.0442% (0.08 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 395 (1.92, 8.43, 122.24 ppm): 30 chemical-shift based assignments, quality = 0.331, support = 3.6, residual support = 34.3: * O HB2 GLU- 75 - HN GLU- 75 3.50 +/- 0.36 25.223% * 76.9152% (0.34 10.0 3.56 37.21) = 89.013% kept HG2 PRO 112 - HN LYS+ 113 4.33 +/- 0.88 17.008% * 10.6817% (0.19 1.0 4.90 14.22) = 8.336% kept HB2 PRO 116 - HN GLU- 75 12.46 +/- 4.35 7.310% * 4.0862% (0.65 1.0 0.56 0.02) = 1.370% kept HB2 LEU 23 - HN LYS+ 113 11.40 +/- 5.31 3.705% * 3.5671% (0.34 1.0 0.93 1.22) = 0.606% kept HG2 GLU- 18 - HN GLU- 75 9.50 +/- 3.23 4.832% * 1.7528% (0.15 1.0 1.01 0.02) = 0.389% kept HB3 GLN 102 - HN LYS+ 113 9.39 +/- 3.16 4.506% * 0.6780% (0.25 1.0 0.24 0.41) = 0.140% kept HB3 GLN 102 - HN GLU- 75 8.67 +/- 2.20 5.899% * 0.1637% (0.72 1.0 0.02 2.95) = 0.044% HG2 PRO 112 - HN GLU- 75 14.87 +/- 4.14 4.800% * 0.1277% (0.56 1.0 0.02 0.02) = 0.028% HB2 PRO 116 - HN LYS+ 113 7.26 +/- 2.73 7.014% * 0.0498% (0.22 1.0 0.02 0.02) = 0.016% HB3 GLU- 54 - HN LYS+ 113 15.99 +/- 6.57 5.750% * 0.0529% (0.23 1.0 0.02 0.02) = 0.014% HB3 GLU- 54 - HN GLU- 75 21.32 +/- 5.46 0.803% * 0.1549% (0.69 1.0 0.02 0.02) = 0.006% HB ILE 29 - HN GLU- 75 12.95 +/- 2.08 0.577% * 0.2022% (0.89 1.0 0.02 0.02) = 0.005% HB2 LEU 23 - HN GLU- 75 14.74 +/- 2.59 0.405% * 0.2255% (1.00 1.0 0.02 0.02) = 0.004% HB3 MET 118 - HN GLU- 75 16.04 +/- 4.70 0.633% * 0.1186% (0.52 1.0 0.02 0.02) = 0.003% HB3 PRO 35 - HN GLU- 75 18.03 +/- 3.27 0.316% * 0.2210% (0.98 1.0 0.02 0.02) = 0.003% HG3 PRO 31 - HN GLU- 75 10.58 +/- 2.59 1.718% * 0.0395% (0.17 1.0 0.02 0.02) = 0.003% HB3 MET 118 - HN LYS+ 113 11.38 +/- 3.28 1.665% * 0.0405% (0.18 1.0 0.02 0.02) = 0.003% HB ILE 29 - HN LYS+ 113 13.26 +/- 3.52 0.861% * 0.0691% (0.31 1.0 0.02 0.02) = 0.003% HB3 GLU- 56 - HN GLU- 75 21.73 +/- 4.84 0.195% * 0.2250% (1.00 1.0 0.02 0.02) = 0.002% HD3 LYS+ 63 - HN LYS+ 113 21.92 +/- 5.95 0.569% * 0.0691% (0.31 1.0 0.02 0.02) = 0.002% HB3 GLU- 56 - HN LYS+ 113 18.19 +/- 5.09 0.459% * 0.0769% (0.34 1.0 0.02 0.02) = 0.002% HD3 LYS+ 63 - HN GLU- 75 22.04 +/- 4.46 0.147% * 0.2022% (0.89 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN LYS+ 113 12.80 +/- 4.65 2.344% * 0.0119% (0.05 1.0 0.02 1.11) = 0.001% HB3 CYS 123 - HN GLU- 75 19.50 +/- 6.66 0.322% * 0.0696% (0.31 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN LYS+ 113 17.52 +/- 4.96 0.908% * 0.0238% (0.11 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN LYS+ 113 23.98 +/- 4.46 0.195% * 0.0755% (0.33 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN LYS+ 113 16.67 +/- 4.39 0.766% * 0.0152% (0.07 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN LYS+ 113 15.84 +/- 3.21 0.442% * 0.0263% (0.12 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN GLU- 75 20.50 +/- 3.85 0.234% * 0.0446% (0.20 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 113 15.35 +/- 2.68 0.397% * 0.0135% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 396 (0.82, 8.43, 122.24 ppm): 24 chemical-shift based assignments, quality = 0.392, support = 3.27, residual support = 15.2: * HG LEU 74 - HN GLU- 75 4.35 +/- 0.76 15.176% * 27.6375% (0.35 4.28 16.58) = 37.094% kept HG3 LYS+ 113 - HN LYS+ 113 4.37 +/- 0.77 14.449% * 20.8214% (0.34 3.28 18.99) = 26.607% kept HG2 LYS+ 113 - HN LYS+ 113 4.39 +/- 0.68 11.975% * 19.9155% (0.32 3.32 18.99) = 21.092% kept QD2 LEU 17 - HN GLU- 75 8.46 +/- 3.31 8.288% * 7.5747% (0.98 0.42 0.18) = 5.552% kept QD2 LEU 67 - HN GLU- 75 10.85 +/- 3.32 4.530% * 12.5254% (0.69 0.98 0.02) = 5.017% kept QG1 VAL 94 - HN LYS+ 113 11.72 +/- 3.27 6.681% * 6.3868% (0.33 1.03 0.10) = 3.774% kept QG1 VAL 94 - HN GLU- 75 6.57 +/- 2.25 9.433% * 0.3639% (0.98 0.02 0.02) = 0.304% kept QD2 LEU 17 - HN LYS+ 113 10.48 +/- 2.30 1.461% * 1.4888% (0.33 0.24 0.10) = 0.192% kept QD1 ILE 100 - HN LYS+ 113 12.38 +/- 2.85 0.981% * 0.9540% (0.07 0.76 0.02) = 0.083% QD1 ILE 100 - HN GLU- 75 6.51 +/- 1.78 7.755% * 0.0735% (0.20 0.02 0.02) = 0.050% QD2 LEU 90 - HN LYS+ 113 9.35 +/- 3.09 4.559% * 0.1171% (0.31 0.02 0.02) = 0.047% QD2 LEU 90 - HN GLU- 75 10.41 +/- 1.79 1.196% * 0.3427% (0.92 0.02 0.02) = 0.036% HG3 LYS+ 113 - HN GLU- 75 15.16 +/- 3.79 0.768% * 0.3712% (1.00 0.02 0.02) = 0.025% HG2 LYS+ 113 - HN GLU- 75 15.01 +/- 3.81 0.765% * 0.3512% (0.94 0.02 0.02) = 0.024% QB ALA 93 - HN GLU- 75 10.44 +/- 2.80 1.299% * 0.1807% (0.49 0.02 0.02) = 0.021% QD1 ILE 29 - HN LYS+ 113 10.69 +/- 3.43 2.109% * 0.0871% (0.23 0.02 0.02) = 0.016% QD1 ILE 29 - HN GLU- 75 11.79 +/- 1.39 0.704% * 0.2550% (0.69 0.02 0.02) = 0.016% HG2 LYS+ 117 - HN GLU- 75 15.76 +/- 4.50 1.883% * 0.0926% (0.25 0.02 0.02) = 0.015% HG LEU 74 - HN LYS+ 113 13.00 +/- 2.99 0.731% * 0.2038% (0.12 0.09 0.02) = 0.013% HG3 LYS+ 117 - HN GLU- 75 15.80 +/- 4.48 1.784% * 0.0573% (0.15 0.02 0.02) = 0.009% QB ALA 93 - HN LYS+ 113 14.32 +/- 4.10 0.801% * 0.0617% (0.17 0.02 0.02) = 0.004% HG2 LYS+ 117 - HN LYS+ 113 11.47 +/- 2.35 1.207% * 0.0316% (0.08 0.02 0.02) = 0.003% QD2 LEU 67 - HN LYS+ 113 14.38 +/- 2.21 0.413% * 0.0871% (0.23 0.02 0.02) = 0.003% HG3 LYS+ 117 - HN LYS+ 113 11.43 +/- 2.45 1.052% * 0.0196% (0.05 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 397 (8.48, 8.50, 122.19 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.07) kept Peak 398 (4.72, 8.50, 122.19 ppm): 3 chemical-shift based assignments, quality = 0.0655, support = 0.286, residual support = 0.02: HA ASN 89 - HN LYS+ 113 10.32 +/- 2.02 54.763% * 73.1371% (0.05 0.33 0.02) = 86.937% kept HA2 GLY 30 - HN LYS+ 113 14.86 +/- 4.06 28.713% * 12.9541% (0.15 0.02 0.02) = 8.074% kept HA PRO 31 - HN LYS+ 113 15.82 +/- 3.01 16.524% * 13.9088% (0.16 0.02 0.02) = 4.989% kept Distance limit 5.07 A violated in 17 structures by 4.36 A, eliminated. Peak unassigned. Peak 399 (4.81, 8.50, 122.19 ppm): 4 chemical-shift based assignments, quality = 0.0406, support = 3.95, residual support = 19.0: O HA LYS+ 113 - HN LYS+ 113 2.66 +/- 0.23 94.704% * 97.8342% (0.04 10.0 3.95 18.99) = 99.938% kept HA ASN 89 - HN LYS+ 113 10.32 +/- 2.02 3.453% * 1.4593% (0.04 1.0 0.33 0.02) = 0.054% HA GLU- 107 - HN LYS+ 113 13.48 +/- 2.55 1.103% * 0.3924% (0.16 1.0 0.02 0.02) = 0.005% HA MET 97 - HN LYS+ 113 18.31 +/- 3.53 0.739% * 0.3142% (0.13 1.0 0.02 0.02) = 0.003% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.84, 8.50, 122.19 ppm): 10 chemical-shift based assignments, quality = 0.163, support = 3.52, residual support = 14.2: HG3 PRO 112 - HN LYS+ 113 3.82 +/- 0.84 64.145% * 96.7501% (0.16 3.53 14.22) = 99.827% kept HB2 PRO 104 - HN LYS+ 113 11.93 +/- 3.23 9.036% * 0.3325% (0.10 0.02 0.02) = 0.048% HB2 GLU- 109 - HN LYS+ 113 10.24 +/- 2.35 9.887% * 0.1367% (0.04 0.02 0.02) = 0.022% HD3 LYS+ 117 - HN LYS+ 113 11.25 +/- 2.61 4.590% * 0.2884% (0.09 0.02 0.02) = 0.021% HB VAL 73 - HN LYS+ 113 15.48 +/- 3.51 3.619% * 0.3547% (0.11 0.02 0.02) = 0.021% HB2 LYS+ 66 - HN LYS+ 113 18.33 +/- 4.24 2.389% * 0.5291% (0.16 0.02 0.02) = 0.020% HB3 PRO 59 - HN LYS+ 113 18.94 +/- 4.84 1.596% * 0.5482% (0.16 0.02 0.02) = 0.014% HB3 LYS+ 72 - HN LYS+ 113 15.46 +/- 3.33 1.979% * 0.3547% (0.11 0.02 0.02) = 0.011% HB2 PRO 59 - HN LYS+ 113 19.08 +/- 4.49 1.338% * 0.5186% (0.15 0.02 0.02) = 0.011% HD3 LYS+ 72 - HN LYS+ 113 16.65 +/- 3.69 1.422% * 0.1870% (0.06 0.02 0.02) = 0.004% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 401 (4.40, 8.50, 122.19 ppm): 11 chemical-shift based assignments, quality = 0.119, support = 0.268, residual support = 0.0591: HA ASN 89 - HN LYS+ 113 10.32 +/- 2.02 18.001% * 70.7676% (0.12 0.33 0.02) = 81.203% kept HA SER 88 - HN LYS+ 113 10.64 +/- 2.33 17.376% * 5.2844% (0.15 0.02 0.02) = 5.853% kept HA THR 24 - HN LYS+ 113 13.40 +/- 6.47 17.990% * 4.0475% (0.11 0.02 0.86) = 4.641% kept HA VAL 73 - HN LYS+ 113 14.83 +/- 2.86 6.660% * 5.6011% (0.15 0.02 0.02) = 2.378% kept HA TRP 51 - HN LYS+ 113 15.69 +/- 4.82 9.853% * 3.3359% (0.09 0.02 0.02) = 2.095% kept HA CYS 121 - HN LYS+ 113 14.99 +/- 3.63 9.822% * 2.2114% (0.06 0.02 0.02) = 1.385% kept HA ASN 57 - HN LYS+ 113 18.26 +/- 5.05 7.697% * 2.0099% (0.06 0.02 0.02) = 0.986% kept HA LYS+ 66 - HN LYS+ 113 18.53 +/- 3.60 4.877% * 2.4224% (0.07 0.02 0.02) = 0.753% kept HA LYS+ 60 - HN LYS+ 113 19.07 +/- 4.80 4.461% * 1.4693% (0.04 0.02 0.02) = 0.418% kept HA ALA 37 - HN LYS+ 113 23.81 +/- 3.67 1.476% * 1.8186% (0.05 0.02 0.02) = 0.171% kept HA THR 38 - HN LYS+ 113 22.14 +/- 3.52 1.787% * 1.0319% (0.03 0.02 0.02) = 0.118% kept Distance limit 4.18 A violated in 18 structures by 3.15 A, eliminated. Peak unassigned. Peak 402 (2.20, 8.50, 122.19 ppm): 15 chemical-shift based assignments, quality = 0.162, support = 3.13, residual support = 18.9: O HB2 LYS+ 113 - HN LYS+ 113 3.17 +/- 0.31 56.609% * 96.8464% (0.16 10.0 3.14 18.99) = 99.726% kept HG2 GLN 102 - HN LYS+ 113 8.85 +/- 3.57 7.609% * 1.1479% (0.04 1.0 0.95 0.41) = 0.159% kept HG3 GLU- 18 - HN LYS+ 113 12.79 +/- 4.74 4.292% * 0.9388% (0.07 1.0 0.47 1.11) = 0.073% HA1 GLY 58 - HN LYS+ 113 16.53 +/- 4.58 1.070% * 0.5319% (0.05 1.0 0.33 0.02) = 0.010% HG3 GLU- 109 - HN LYS+ 113 11.09 +/- 3.05 7.910% * 0.0587% (0.10 1.0 0.02 0.02) = 0.008% HG3 GLU- 54 - HN LYS+ 113 16.40 +/- 6.70 3.676% * 0.0935% (0.16 1.0 0.02 0.02) = 0.006% HB3 PRO 104 - HN LYS+ 113 12.20 +/- 3.21 6.551% * 0.0434% (0.07 1.0 0.02 0.02) = 0.005% HG2 MET 126 - HN LYS+ 113 21.85 +/- 6.64 2.486% * 0.0916% (0.15 1.0 0.02 0.02) = 0.004% HG3 MET 126 - HN LYS+ 113 21.70 +/- 6.61 2.445% * 0.0665% (0.11 1.0 0.02 0.02) = 0.003% HG3 MET 118 - HN LYS+ 113 11.37 +/- 3.40 2.677% * 0.0269% (0.05 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN LYS+ 113 14.13 +/- 3.57 1.260% * 0.0434% (0.07 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HN LYS+ 113 16.65 +/- 4.76 0.784% * 0.0471% (0.08 1.0 0.02 0.02) = 0.001% HB2 ASP- 82 - HN LYS+ 113 15.61 +/- 4.40 1.141% * 0.0269% (0.05 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN LYS+ 113 15.24 +/- 3.02 0.838% * 0.0177% (0.03 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 113 18.11 +/- 5.17 0.652% * 0.0192% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 403 (4.26, 8.50, 122.19 ppm): 15 chemical-shift based assignments, quality = 0.134, support = 1.48, residual support = 1.72: HA2 GLY 114 - HN LYS+ 113 5.04 +/- 0.52 33.514% * 32.2545% (0.13 1.58 1.94) = 62.256% kept HA ARG+ 84 - HN LYS+ 113 11.21 +/- 4.21 10.592% * 37.2705% (0.15 1.63 2.19) = 22.735% kept HA SER 85 - HN LYS+ 113 9.29 +/- 2.70 10.931% * 19.3805% (0.13 0.95 0.11) = 12.200% kept HA ASN 89 - HN LYS+ 113 10.32 +/- 2.02 4.997% * 7.4141% (0.15 0.33 0.02) = 2.133% kept HA ALA 91 - HN LYS+ 113 13.30 +/- 4.02 7.601% * 0.3889% (0.12 0.02 0.02) = 0.170% kept HA PRO 52 - HN LYS+ 113 17.08 +/- 4.96 4.580% * 0.4075% (0.13 0.02 0.02) = 0.107% kept HA GLU- 56 - HN LYS+ 113 17.92 +/- 4.69 2.987% * 0.4564% (0.15 0.02 0.02) = 0.079% HA LEU 90 - HN LYS+ 113 11.85 +/- 3.62 9.745% * 0.1007% (0.03 0.02 0.02) = 0.057% HD3 PRO 59 - HN LYS+ 113 17.56 +/- 4.08 2.365% * 0.4075% (0.13 0.02 0.02) = 0.056% HA GLU- 75 - HN LYS+ 113 14.70 +/- 3.72 1.816% * 0.5077% (0.16 0.02 0.02) = 0.053% HA LYS+ 108 - HN LYS+ 113 12.75 +/- 2.00 3.181% * 0.2677% (0.09 0.02 0.02) = 0.049% HA THR 106 - HN LYS+ 113 12.23 +/- 2.78 3.625% * 0.1571% (0.05 0.02 0.02) = 0.033% HA VAL 73 - HN LYS+ 113 14.83 +/- 2.86 1.753% * 0.2979% (0.10 0.02 0.02) = 0.030% HA PRO 59 - HN LYS+ 113 18.47 +/- 4.82 1.506% * 0.2477% (0.08 0.02 0.02) = 0.021% HA VAL 65 - HN LYS+ 113 20.25 +/- 3.29 0.806% * 0.4414% (0.14 0.02 0.02) = 0.020% Distance limit 5.10 A violated in 0 structures by 0.09 A, kept. Not enough quality. Peak unassigned. Peak 404 (4.79, 8.45, 122.40 ppm): 12 chemical-shift based assignments, quality = 0.66, support = 3.95, residual support = 19.0: O HA LYS+ 113 - HN LYS+ 113 2.66 +/- 0.23 62.058% * 97.9593% (0.66 10.0 3.95 18.99) = 99.871% kept HA ASN 89 - HN GLU- 75 9.18 +/- 2.23 4.299% * 1.2252% (0.10 1.0 1.58 0.12) = 0.087% HA ASN 89 - HN LYS+ 113 10.32 +/- 2.02 2.305% * 0.4355% (0.18 1.0 0.33 0.02) = 0.016% HA PRO 116 - HN LYS+ 113 7.16 +/- 2.76 8.392% * 0.0750% (0.51 1.0 0.02 0.02) = 0.010% HA PRO 116 - HN GLU- 75 13.68 +/- 4.95 11.418% * 0.0434% (0.29 1.0 0.02 0.02) = 0.008% HA ASP- 115 - HN LYS+ 113 7.43 +/- 0.77 3.296% * 0.0575% (0.39 1.0 0.02 0.02) = 0.003% HA LYS+ 113 - HN GLU- 75 13.99 +/- 3.45 2.627% * 0.0567% (0.38 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HN LYS+ 113 13.48 +/- 2.55 0.726% * 0.0532% (0.36 1.0 0.02 0.02) = 0.001% HA MET 97 - HN GLU- 75 9.06 +/- 2.44 2.637% * 0.0111% (0.07 1.0 0.02 0.28) = 0.000% HA GLU- 107 - HN GLU- 75 14.78 +/- 3.85 0.920% * 0.0308% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN GLU- 75 14.44 +/- 3.89 0.827% * 0.0333% (0.22 1.0 0.02 0.02) = 0.000% HA MET 97 - HN LYS+ 113 18.31 +/- 3.53 0.494% * 0.0191% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 405 (2.02, 8.45, 122.40 ppm): 30 chemical-shift based assignments, quality = 0.682, support = 4.34, residual support = 16.4: O HB2 PRO 112 - HN LYS+ 113 2.65 +/- 0.75 25.429% * 44.4346% (0.74 10.0 4.37 14.22) = 50.994% kept O HB3 PRO 112 - HN LYS+ 113 2.87 +/- 0.81 19.898% * 44.0414% (0.73 10.0 4.37 14.22) = 39.550% kept * O HB3 GLU- 75 - HN GLU- 75 2.62 +/- 0.49 19.386% * 10.7377% (0.18 10.0 4.11 37.21) = 9.395% kept HG2 PRO 116 - HN LYS+ 113 6.06 +/- 3.25 13.283% * 0.0436% (0.72 1.0 0.02 0.02) = 0.026% HB2 GLU- 18 - HN GLU- 75 9.81 +/- 3.18 2.260% * 0.1242% (0.36 1.0 0.12 0.02) = 0.013% HB2 PRO 112 - HN GLU- 75 14.71 +/- 4.11 5.189% * 0.0257% (0.43 1.0 0.02 0.02) = 0.006% HB VAL 105 - HN LYS+ 113 11.89 +/- 3.58 2.204% * 0.0340% (0.56 1.0 0.02 0.02) = 0.003% HB3 PRO 112 - HN GLU- 75 14.53 +/- 4.34 2.188% * 0.0255% (0.42 1.0 0.02 0.02) = 0.003% HG2 PRO 86 - HN LYS+ 113 7.59 +/- 2.04 1.305% * 0.0287% (0.48 1.0 0.02 0.02) = 0.002% HB3 LYS+ 110 - HN LYS+ 113 8.16 +/- 1.53 1.195% * 0.0234% (0.39 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN LYS+ 113 13.06 +/- 4.43 0.732% * 0.0371% (0.62 1.0 0.02 1.11) = 0.001% HB VAL 105 - HN GLU- 75 10.32 +/- 3.63 1.217% * 0.0197% (0.33 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 75 12.76 +/- 3.22 0.747% * 0.0252% (0.42 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 75 11.06 +/- 3.34 0.880% * 0.0166% (0.28 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN LYS+ 113 7.80 +/- 1.95 0.970% * 0.0137% (0.23 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN LYS+ 113 13.36 +/- 3.35 0.382% * 0.0305% (0.51 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 75 10.89 +/- 2.51 0.384% * 0.0252% (0.42 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 113 16.01 +/- 2.56 0.146% * 0.0436% (0.72 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 15.19 +/- 3.81 0.238% * 0.0252% (0.42 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 15.24 +/- 3.02 0.283% * 0.0186% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 16.29 +/- 4.05 0.203% * 0.0215% (0.36 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 113 21.19 +/- 4.28 0.106% * 0.0399% (0.66 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 75 15.34 +/- 3.75 0.231% * 0.0177% (0.29 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 75 15.84 +/- 3.80 0.292% * 0.0135% (0.22 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 18.66 +/- 4.28 0.105% * 0.0371% (0.62 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 75 11.19 +/- 3.17 0.472% * 0.0079% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 19.06 +/- 3.10 0.068% * 0.0436% (0.72 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 75 19.58 +/- 4.16 0.092% * 0.0231% (0.38 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 20.70 +/- 3.30 0.060% * 0.0137% (0.23 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 75 19.26 +/- 3.97 0.056% * 0.0079% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 406 (0.83, 8.45, 122.40 ppm): 24 chemical-shift based assignments, quality = 0.64, support = 3.18, residual support = 16.9: HG3 LYS+ 113 - HN LYS+ 113 4.37 +/- 0.77 13.215% * 33.7783% (0.70 3.28 18.99) = 40.514% kept HG2 LYS+ 113 - HN LYS+ 113 4.39 +/- 0.68 11.767% * 36.1056% (0.74 3.32 18.99) = 38.560% kept * HG LEU 74 - HN GLU- 75 4.35 +/- 0.76 13.075% * 9.6982% (0.15 4.28 16.58) = 11.509% kept QG1 VAL 94 - HN LYS+ 113 11.72 +/- 3.27 6.184% * 11.0755% (0.73 1.03 0.10) = 6.216% kept QD2 LEU 17 - HN GLU- 75 8.46 +/- 3.31 8.031% * 2.2730% (0.37 0.42 0.18) = 1.657% kept QD2 LEU 67 - HN GLU- 75 10.85 +/- 3.32 3.408% * 3.0097% (0.21 0.98 0.02) = 0.931% kept QD2 LEU 17 - HN LYS+ 113 10.48 +/- 2.30 1.359% * 2.2594% (0.64 0.24 0.10) = 0.279% kept QG1 VAL 94 - HN GLU- 75 6.57 +/- 2.25 9.634% * 0.1248% (0.42 0.02 0.02) = 0.109% kept QD2 LEU 90 - HN LYS+ 113 9.35 +/- 3.09 4.284% * 0.1662% (0.56 0.02 0.02) = 0.065% QD1 ILE 29 - HN LYS+ 113 10.69 +/- 3.43 2.055% * 0.1886% (0.64 0.02 0.02) = 0.035% HB ILE 101 - HN GLU- 75 5.10 +/- 1.67 11.540% * 0.0220% (0.07 0.02 13.23) = 0.023% HG LEU 74 - HN LYS+ 113 13.00 +/- 2.99 0.615% * 0.3617% (0.27 0.09 0.02) = 0.020% HB ILE 101 - HN LYS+ 113 11.99 +/- 3.24 4.635% * 0.0381% (0.13 0.02 0.02) = 0.016% QD2 LEU 90 - HN GLU- 75 10.41 +/- 1.79 1.108% * 0.0962% (0.33 0.02 0.02) = 0.010% HG2 LYS+ 117 - HN LYS+ 113 11.47 +/- 2.35 1.156% * 0.0894% (0.30 0.02 0.02) = 0.009% HG2 LYS+ 117 - HN GLU- 75 15.76 +/- 4.50 1.493% * 0.0517% (0.18 0.02 0.02) = 0.007% HG2 LYS+ 113 - HN GLU- 75 15.01 +/- 3.81 0.568% * 0.1259% (0.43 0.02 0.02) = 0.006% QD1 ILE 29 - HN GLU- 75 11.79 +/- 1.39 0.614% * 0.1092% (0.37 0.02 0.02) = 0.006% HG3 LYS+ 113 - HN GLU- 75 15.16 +/- 3.79 0.552% * 0.1191% (0.40 0.02 0.02) = 0.006% HG3 LYS+ 117 - HN LYS+ 113 11.43 +/- 2.45 0.987% * 0.0605% (0.20 0.02 0.02) = 0.005% HG3 LYS+ 117 - HN GLU- 75 15.80 +/- 4.48 1.413% * 0.0350% (0.12 0.02 0.02) = 0.004% QB ALA 93 - HN LYS+ 113 14.32 +/- 4.10 0.737% * 0.0671% (0.23 0.02 0.02) = 0.004% QB ALA 93 - HN GLU- 75 10.44 +/- 2.80 1.194% * 0.0389% (0.13 0.02 0.02) = 0.004% QD2 LEU 67 - HN LYS+ 113 14.38 +/- 2.21 0.374% * 0.1059% (0.36 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.30, 8.45, 122.40 ppm): 26 chemical-shift based assignments, quality = 0.306, support = 3.44, residual support = 13.1: O HA PRO 112 - HN LYS+ 113 2.93 +/- 0.38 39.875% * 66.0153% (0.30 10.0 3.52 14.22) = 91.524% kept HA VAL 73 - HN GLU- 75 5.17 +/- 1.21 13.659% * 11.3483% (0.33 1.0 3.11 1.55) = 5.389% kept HA PRO 104 - HN GLU- 75 8.42 +/- 2.75 5.628% * 8.1088% (0.40 1.0 1.84 0.96) = 1.587% kept HA ASN 89 - HN GLU- 75 9.18 +/- 2.23 3.225% * 6.3282% (0.37 1.0 1.58 0.12) = 0.709% kept HA ARG+ 84 - HN LYS+ 113 11.21 +/- 4.21 3.678% * 2.5952% (0.15 1.0 1.63 2.19) = 0.332% kept HA SER 85 - HN LYS+ 113 9.29 +/- 2.70 3.341% * 2.1235% (0.20 1.0 0.95 0.11) = 0.247% kept HA ASN 89 - HN LYS+ 113 10.32 +/- 2.02 1.504% * 2.2493% (0.63 1.0 0.33 0.02) = 0.118% kept HA LEU 90 - HN LYS+ 113 11.85 +/- 3.62 9.123% * 0.1440% (0.66 1.0 0.02 0.02) = 0.046% HA PRO 104 - HN LYS+ 113 11.09 +/- 3.16 3.400% * 0.1519% (0.70 1.0 0.02 0.02) = 0.018% HA ALA 91 - HN LYS+ 113 13.30 +/- 4.02 3.384% * 0.0496% (0.23 1.0 0.02 0.02) = 0.006% HA THR 106 - HN LYS+ 113 12.23 +/- 2.78 1.032% * 0.1227% (0.56 1.0 0.02 0.02) = 0.004% HA THR 106 - HN GLU- 75 12.12 +/- 3.27 1.439% * 0.0710% (0.33 1.0 0.02 0.02) = 0.004% HA LEU 90 - HN GLU- 75 11.39 +/- 2.77 1.116% * 0.0834% (0.38 1.0 0.02 0.02) = 0.003% HA ILE 29 - HN LYS+ 113 13.73 +/- 3.31 0.616% * 0.1103% (0.51 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN LYS+ 113 14.83 +/- 2.86 0.482% * 0.1260% (0.58 1.0 0.02 0.02) = 0.002% HA SER 85 - HN GLU- 75 9.75 +/- 2.15 2.334% * 0.0258% (0.12 1.0 0.02 0.02) = 0.002% HA ILE 29 - HN GLU- 75 12.73 +/- 1.54 0.642% * 0.0638% (0.29 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN GLU- 75 15.22 +/- 4.22 1.072% * 0.0382% (0.18 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN LYS+ 113 17.08 +/- 4.96 0.687% * 0.0446% (0.20 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN GLU- 75 9.84 +/- 2.20 1.350% * 0.0184% (0.08 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLU- 75 12.51 +/- 2.84 0.680% * 0.0287% (0.13 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN LYS+ 113 17.56 +/- 4.08 0.424% * 0.0446% (0.20 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN GLU- 75 16.75 +/- 4.53 0.526% * 0.0207% (0.09 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 20.53 +/- 4.35 0.325% * 0.0258% (0.12 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 18.95 +/- 3.75 0.289% * 0.0258% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 20.25 +/- 3.29 0.170% * 0.0358% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 408 (4.25, 8.43, 122.17 ppm): 34 chemical-shift based assignments, quality = 0.679, support = 3.95, residual support = 35.4: * O HA GLU- 75 - HN GLU- 75 2.67 +/- 0.26 39.573% * 77.1562% (0.69 10.0 4.03 37.21) = 94.853% kept HA VAL 73 - HN GLU- 75 5.17 +/- 1.21 12.618% * 8.3964% (0.48 1.0 3.11 1.55) = 3.291% kept HA GLU- 18 - HN GLU- 75 8.98 +/- 3.51 12.154% * 2.1996% (0.39 1.0 1.01 0.02) = 0.831% kept HA ASN 89 - HN GLU- 75 9.18 +/- 2.23 1.896% * 7.6266% (0.86 1.0 1.58 0.12) = 0.449% kept HA2 GLY 114 - HN LYS+ 113 5.04 +/- 0.52 6.896% * 2.0435% (0.23 1.0 1.58 1.94) = 0.438% kept HA ARG+ 84 - HN LYS+ 113 11.21 +/- 4.21 2.471% * 0.8842% (0.10 1.0 1.63 2.19) = 0.068% HA SER 85 - HN LYS+ 113 9.29 +/- 2.70 3.189% * 0.3866% (0.07 1.0 0.95 0.11) = 0.038% HA ASN 89 - HN LYS+ 113 10.32 +/- 2.02 1.432% * 0.3889% (0.21 1.0 0.33 0.02) = 0.017% HA2 GLY 114 - HN GLU- 75 14.02 +/- 3.91 0.531% * 0.1041% (0.93 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN GLU- 75 9.84 +/- 2.20 1.206% * 0.0437% (0.39 1.0 0.02 0.02) = 0.002% HA SER 85 - HN GLU- 75 9.75 +/- 2.15 1.496% * 0.0328% (0.29 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN LYS+ 113 15.98 +/- 6.09 3.349% * 0.0139% (0.12 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN GLU- 75 19.22 +/- 4.45 0.334% * 0.1005% (0.90 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 113 13.30 +/- 4.02 3.764% * 0.0073% (0.07 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 75 16.61 +/- 3.06 0.267% * 0.1025% (0.92 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN GLU- 75 16.75 +/- 4.53 0.597% * 0.0399% (0.36 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLU- 75 12.51 +/- 2.84 0.614% * 0.0295% (0.26 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN LYS+ 113 12.47 +/- 4.01 1.609% * 0.0108% (0.10 1.0 0.02 1.11) = 0.001% HA GLU- 54 - HN GLU- 75 21.36 +/- 5.07 0.301% * 0.0559% (0.50 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN LYS+ 113 17.92 +/- 4.69 0.562% * 0.0243% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 75 21.57 +/- 4.25 0.139% * 0.0981% (0.88 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 113 12.75 +/- 2.00 0.527% * 0.0254% (0.23 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 75 16.43 +/- 4.13 0.759% * 0.0164% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 20.53 +/- 4.35 0.367% * 0.0328% (0.29 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 113 14.70 +/- 3.72 0.523% * 0.0191% (0.17 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 18.95 +/- 3.75 0.284% * 0.0328% (0.29 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 75 17.96 +/- 2.48 0.165% * 0.0476% (0.43 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 113 14.83 +/- 2.86 0.525% * 0.0134% (0.12 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 113 17.14 +/- 4.49 0.593% * 0.0118% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 113 18.47 +/- 4.82 0.235% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 113 17.08 +/- 4.96 0.483% * 0.0081% (0.07 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 113 17.56 +/- 4.08 0.287% * 0.0081% (0.07 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 20.25 +/- 3.29 0.139% * 0.0099% (0.09 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 113 20.71 +/- 3.15 0.118% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 409 (8.42, 8.43, 122.17 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.79) kept Peak 410 (1.94, 8.43, 122.17 ppm): 30 chemical-shift based assignments, quality = 0.85, support = 3.59, residual support = 35.9: * O HB2 GLU- 75 - HN GLU- 75 3.50 +/- 0.36 23.788% * 89.8782% (0.88 10.0 3.56 37.21) = 94.736% kept HG2 PRO 112 - HN LYS+ 113 4.33 +/- 0.88 16.221% * 5.9113% (0.24 1.0 4.90 14.22) = 4.249% kept HB2 PRO 116 - HN GLU- 75 12.46 +/- 4.35 7.085% * 2.7033% (0.94 1.0 0.56 0.02) = 0.849% kept HB2 LEU 23 - HN LYS+ 113 11.40 +/- 5.31 3.651% * 0.6328% (0.13 1.0 0.93 1.22) = 0.102% kept HG2 PRO 112 - HN GLU- 75 14.87 +/- 4.14 4.717% * 0.0974% (0.95 1.0 0.02 0.02) = 0.020% HB3 GLN 102 - HN LYS+ 113 9.39 +/- 3.16 4.283% * 0.0512% (0.04 1.0 0.24 0.41) = 0.010% HB2 PRO 116 - HN LYS+ 113 7.26 +/- 2.73 5.861% * 0.0239% (0.23 1.0 0.02 0.02) = 0.006% HG3 PRO 31 - HN GLU- 75 10.58 +/- 2.59 1.667% * 0.0707% (0.69 1.0 0.02 0.02) = 0.005% HG3 PRO 116 - HN LYS+ 113 6.49 +/- 2.47 10.577% * 0.0099% (0.10 1.0 0.02 0.02) = 0.005% HB3 GLN 102 - HN GLU- 75 8.67 +/- 2.20 5.487% * 0.0171% (0.17 1.0 0.02 2.95) = 0.004% HG3 PRO 116 - HN GLU- 75 12.15 +/- 3.36 1.579% * 0.0400% (0.39 1.0 0.02 0.02) = 0.003% HB ILE 29 - HN GLU- 75 12.95 +/- 2.08 0.545% * 0.0813% (0.79 1.0 0.02 0.02) = 0.002% HB VAL 122 - HN GLU- 75 16.73 +/- 7.62 0.862% * 0.0301% (0.29 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN LYS+ 113 15.99 +/- 6.57 5.716% * 0.0037% (0.04 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLU- 75 18.03 +/- 3.27 0.293% * 0.0669% (0.65 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN GLU- 75 14.74 +/- 2.59 0.355% * 0.0551% (0.54 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN GLU- 75 20.50 +/- 3.85 0.224% * 0.0744% (0.73 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN LYS+ 113 13.26 +/- 3.52 0.825% * 0.0202% (0.20 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN LYS+ 113 16.67 +/- 4.39 0.755% * 0.0184% (0.18 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 75 21.32 +/- 5.46 0.782% * 0.0150% (0.15 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN LYS+ 113 10.19 +/- 2.28 1.455% * 0.0067% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 113 15.84 +/- 3.21 0.423% * 0.0223% (0.22 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 21.73 +/- 4.84 0.174% * 0.0512% (0.50 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 75 16.32 +/- 2.76 0.292% * 0.0271% (0.26 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 113 15.35 +/- 2.68 0.372% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 113 18.19 +/- 5.09 0.444% * 0.0127% (0.12 1.0 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 113 15.54 +/- 3.96 0.690% * 0.0074% (0.07 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 113 21.92 +/- 5.95 0.550% * 0.0074% (0.07 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 75 22.04 +/- 4.46 0.135% * 0.0301% (0.29 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 113 23.98 +/- 4.46 0.194% * 0.0166% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 411 (2.05, 8.43, 122.17 ppm): 24 chemical-shift based assignments, quality = 0.709, support = 4.11, residual support = 37.2: * O HB3 GLU- 75 - HN GLU- 75 2.62 +/- 0.49 61.831% * 99.0296% (0.71 10.0 4.11 37.21) = 99.975% kept HG3 PRO 86 - HN GLU- 75 11.19 +/- 3.17 3.233% * 0.1109% (0.79 1.0 0.02 0.02) = 0.006% HG3 ARG+ 53 - HN GLU- 75 21.23 +/- 5.57 2.472% * 0.0751% (0.54 1.0 0.02 0.02) = 0.003% HG3 ARG+ 53 - HN LYS+ 113 16.13 +/- 6.20 9.005% * 0.0186% (0.13 1.0 0.02 0.02) = 0.003% HG3 PRO 86 - HN LYS+ 113 7.80 +/- 1.95 4.361% * 0.0275% (0.20 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN LYS+ 113 16.53 +/- 4.58 1.430% * 0.0750% (0.03 1.0 0.33 0.02) = 0.002% HB3 LYS+ 110 - HN GLU- 75 15.84 +/- 3.80 1.156% * 0.0805% (0.58 1.0 0.02 0.02) = 0.002% HB3 LYS+ 120 - HN GLU- 75 16.66 +/- 6.96 2.769% * 0.0331% (0.24 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - HN GLU- 75 16.74 +/- 4.38 0.655% * 0.1315% (0.94 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN LYS+ 113 8.16 +/- 1.53 3.369% * 0.0200% (0.14 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 75 15.34 +/- 3.75 0.835% * 0.0595% (0.43 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 75 10.89 +/- 2.51 1.775% * 0.0205% (0.15 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 75 16.29 +/- 4.05 0.615% * 0.0410% (0.29 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 75 19.26 +/- 3.97 0.227% * 0.1109% (0.79 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 15.24 +/- 3.02 0.931% * 0.0245% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 15.19 +/- 3.81 0.994% * 0.0205% (0.15 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 13.36 +/- 3.35 1.262% * 0.0147% (0.11 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN LYS+ 113 18.89 +/- 4.38 0.379% * 0.0326% (0.23 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LYS+ 113 14.35 +/- 3.66 1.063% * 0.0082% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 20.70 +/- 3.30 0.255% * 0.0275% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 75 18.55 +/- 4.03 0.270% * 0.0181% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 18.66 +/- 4.28 0.356% * 0.0102% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 113 16.01 +/- 2.56 0.509% * 0.0051% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 19.06 +/- 3.10 0.247% * 0.0051% (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 412 (7.81, 7.81, 122.18 ppm): 1 diagonal assignment: * HN LYS+ 55 - HN LYS+ 55 (0.96) kept Peak 413 (1.76, 7.81, 122.18 ppm): 7 chemical-shift based assignments, quality = 0.553, support = 1.66, residual support = 1.58: * HB3 ARG+ 53 - HN LYS+ 55 3.97 +/- 0.71 68.590% * 86.2855% (0.56 1.71 1.64) = 96.524% kept HB3 GLU- 50 - HN LYS+ 55 8.80 +/- 2.60 24.423% * 8.4885% (0.28 0.34 0.02) = 3.381% kept HB3 GLU- 18 - HN LYS+ 55 17.64 +/- 5.19 1.862% * 1.0105% (0.56 0.02 0.02) = 0.031% HB VAL 94 - HN LYS+ 55 20.87 +/- 4.64 0.971% * 1.7808% (0.99 0.02 0.02) = 0.028% HB2 ARG+ 84 - HN LYS+ 55 22.04 +/- 5.55 0.593% * 1.7690% (0.99 0.02 0.02) = 0.017% HG2 PRO 31 - HN LYS+ 55 15.66 +/- 2.76 2.457% * 0.3126% (0.17 0.02 0.02) = 0.013% HB3 PRO 116 - HN LYS+ 55 17.21 +/- 4.07 1.104% * 0.3532% (0.20 0.02 0.02) = 0.006% Distance limit 4.20 A violated in 0 structures by 0.06 A, kept. Peak 414 (9.06, 7.81, 122.18 ppm): 2 chemical-shift based assignments, quality = 0.831, support = 4.45, residual support = 18.2: * T HN GLU- 54 - HN LYS+ 55 1.95 +/- 0.33 96.058% * 99.9131% (0.83 10.00 4.45 18.17) = 99.996% kept HN LYS+ 66 - HN LYS+ 55 13.68 +/- 3.79 3.942% * 0.0869% (0.72 1.00 0.02 0.02) = 0.004% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 415 (1.93, 7.81, 122.18 ppm): 16 chemical-shift based assignments, quality = 0.586, support = 4.17, residual support = 20.3: * O HB3 LYS+ 55 - HN LYS+ 55 3.36 +/- 0.58 37.532% * 82.1432% (0.60 10.0 4.25 20.46) = 91.030% kept HB3 GLU- 54 - HN LYS+ 55 3.78 +/- 0.45 28.828% * 6.6654% (0.25 1.0 3.95 18.17) = 5.673% kept HB3 GLU- 56 - HN LYS+ 55 5.76 +/- 0.85 10.799% * 10.1943% (0.68 1.0 2.19 18.21) = 3.251% kept HD3 LYS+ 63 - HN LYS+ 55 11.93 +/- 5.81 13.586% * 0.0607% (0.45 1.0 0.02 0.46) = 0.024% HB2 LEU 23 - HN LYS+ 55 11.21 +/- 2.28 1.831% * 0.0983% (0.72 1.0 0.02 0.02) = 0.005% HB ILE 29 - HN LYS+ 55 11.61 +/- 2.40 1.350% * 0.1281% (0.94 1.0 0.02 0.02) = 0.005% HG2 PRO 112 - HN LYS+ 55 17.87 +/- 5.05 0.820% * 0.1307% (0.96 1.0 0.02 0.02) = 0.003% HB2 GLU- 75 - HN LYS+ 55 21.84 +/- 4.48 0.660% * 0.1084% (0.80 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HN LYS+ 55 17.02 +/- 3.77 0.412% * 0.1342% (0.99 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN LYS+ 55 15.27 +/- 2.47 0.590% * 0.0767% (0.56 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN LYS+ 55 17.17 +/- 5.21 0.730% * 0.0377% (0.28 1.0 0.02 0.02) = 0.001% HB VAL 122 - HN LYS+ 55 22.74 +/- 7.86 0.887% * 0.0268% (0.20 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN LYS+ 55 17.95 +/- 5.46 0.942% * 0.0209% (0.15 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN LYS+ 55 16.54 +/- 4.12 0.455% * 0.0377% (0.28 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN LYS+ 55 24.69 +/- 3.82 0.142% * 0.1131% (0.83 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN LYS+ 55 21.99 +/- 7.19 0.436% * 0.0237% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 416 (4.50, 7.81, 122.18 ppm): 8 chemical-shift based assignments, quality = 0.975, support = 4.25, residual support = 20.5: * O HA LYS+ 55 - HN LYS+ 55 2.50 +/- 0.25 92.694% * 99.5370% (0.98 10.0 4.25 20.46) = 99.994% kept HA CYS 123 - HN LYS+ 55 22.96 +/- 8.19 1.757% * 0.0813% (0.80 1.0 0.02 0.02) = 0.002% HA SER 77 - HN LYS+ 55 25.11 +/- 5.89 1.477% * 0.0911% (0.89 1.0 0.02 0.02) = 0.001% HB THR 46 - HN LYS+ 55 13.35 +/- 2.80 1.200% * 0.0995% (0.98 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN LYS+ 55 23.50 +/- 5.04 0.814% * 0.0616% (0.60 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 55 17.98 +/- 5.23 0.776% * 0.0606% (0.59 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HN LYS+ 55 26.20 +/- 5.70 0.873% * 0.0282% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 55 20.70 +/- 3.87 0.409% * 0.0406% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.23, 7.81, 122.18 ppm): 14 chemical-shift based assignments, quality = 0.978, support = 3.09, residual support = 18.1: * O HA GLU- 54 - HN LYS+ 55 3.52 +/- 0.12 52.697% * 94.4773% (0.99 10.0 3.10 18.17) = 98.701% kept HA GLU- 56 - HN LYS+ 55 5.37 +/- 0.44 16.133% * 3.1976% (0.25 1.0 2.69 18.21) = 1.023% kept HA SER 49 - HN LYS+ 55 9.57 +/- 2.65 5.968% * 1.3425% (1.00 1.0 0.28 0.02) = 0.159% kept HB3 SER 49 - HN LYS+ 55 10.25 +/- 3.18 12.412% * 0.4154% (0.72 1.0 0.12 0.02) = 0.102% kept HA PRO 59 - HN LYS+ 55 10.04 +/- 1.83 3.887% * 0.0617% (0.64 1.0 0.02 0.02) = 0.005% HA GLU- 18 - HN LYS+ 55 17.17 +/- 4.81 1.392% * 0.0951% (0.99 1.0 0.02 0.02) = 0.003% HA LYS+ 110 - HN LYS+ 55 20.89 +/- 6.15 1.275% * 0.0728% (0.76 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN LYS+ 55 17.98 +/- 5.23 0.969% * 0.0881% (0.92 1.0 0.02 0.02) = 0.002% HA ALA 42 - HN LYS+ 55 16.13 +/- 2.76 0.816% * 0.0763% (0.80 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN LYS+ 55 23.30 +/- 7.14 0.654% * 0.0578% (0.60 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN LYS+ 55 15.14 +/- 4.68 1.077% * 0.0325% (0.34 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN LYS+ 55 22.30 +/- 6.82 0.769% * 0.0294% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 55 20.70 +/- 3.87 0.573% * 0.0382% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 55 13.66 +/- 2.49 1.377% * 0.0153% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 418 (2.19, 7.81, 122.18 ppm): 13 chemical-shift based assignments, quality = 0.587, support = 3.02, residual support = 17.2: * HG3 GLU- 54 - HN LYS+ 55 3.89 +/- 1.04 48.262% * 77.6982% (0.60 3.13 18.17) = 94.642% kept HA1 GLY 58 - HN LYS+ 55 7.12 +/- 1.43 12.952% * 15.2774% (0.31 1.20 0.02) = 4.994% kept HG2 GLN 102 - HN LYS+ 55 16.59 +/- 5.17 1.481% * 3.3353% (0.64 0.13 0.02) = 0.125% kept HB2 LYS+ 113 - HN LYS+ 55 17.16 +/- 5.95 3.981% * 0.6251% (0.76 0.02 0.02) = 0.063% HB2 GLU- 50 - HN LYS+ 55 9.00 +/- 2.55 17.499% * 0.1262% (0.15 0.02 0.02) = 0.056% HB2 ASP- 82 - HN LYS+ 55 24.41 +/- 6.21 2.839% * 0.5619% (0.68 0.02 0.02) = 0.040% HG3 GLU- 109 - HN LYS+ 55 22.45 +/- 8.22 7.873% * 0.1821% (0.22 0.02 0.02) = 0.036% HB3 PRO 104 - HN LYS+ 55 20.27 +/- 4.50 0.800% * 0.7095% (0.86 0.02 0.02) = 0.014% HG2 MET 126 - HN LYS+ 55 26.17 +/- 9.23 0.675% * 0.7551% (0.92 0.02 0.02) = 0.013% HB3 GLU- 75 - HN LYS+ 55 21.04 +/- 4.18 1.276% * 0.2089% (0.25 0.02 0.02) = 0.007% HG2 PRO 104 - HN LYS+ 55 19.50 +/- 5.01 1.014% * 0.1821% (0.22 0.02 0.02) = 0.005% HG3 MET 126 - HN LYS+ 55 25.98 +/- 9.10 0.795% * 0.2274% (0.28 0.02 0.02) = 0.005% HG3 GLU- 107 - HN LYS+ 55 23.46 +/- 6.27 0.552% * 0.1107% (0.13 0.02 0.02) = 0.002% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 419 (1.28, 7.81, 122.18 ppm): 5 chemical-shift based assignments, quality = 0.76, support = 3.83, residual support = 20.5: * O HB2 LYS+ 55 - HN LYS+ 55 3.00 +/- 0.53 85.769% * 99.6133% (0.76 10.0 3.83 20.46) = 99.986% kept HG2 LYS+ 32 - HN LYS+ 55 17.13 +/- 4.63 8.836% * 0.0895% (0.68 1.0 0.02 0.02) = 0.009% QG2 THR 46 - HN LYS+ 55 10.92 +/- 2.60 3.883% * 0.0686% (0.52 1.0 0.02 0.02) = 0.003% HB3 LEU 74 - HN LYS+ 55 18.71 +/- 4.21 0.849% * 0.1292% (0.99 1.0 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 55 18.26 +/- 3.86 0.663% * 0.0994% (0.76 1.0 0.02 0.02) = 0.001% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.60, 7.81, 122.18 ppm): 12 chemical-shift based assignments, quality = 0.694, support = 0.02, residual support = 0.0381: HB3 LEU 17 - HN LYS+ 55 16.26 +/- 6.57 9.583% * 16.1341% (0.94 0.02 0.02) = 21.034% kept HD3 LYS+ 32 - HN LYS+ 55 17.99 +/- 4.46 7.905% * 16.9049% (0.99 0.02 0.02) = 18.180% kept HG3 LYS+ 110 - HN LYS+ 55 20.80 +/- 6.31 6.969% * 14.2462% (0.83 0.02 0.02) = 13.507% kept HG2 LYS+ 110 - HN LYS+ 55 20.50 +/- 6.35 5.164% * 13.6572% (0.80 0.02 0.02) = 9.595% kept HB3 LYS+ 32 - HN LYS+ 55 18.22 +/- 4.26 4.960% * 13.0346% (0.76 0.02 0.02) = 8.796% kept HG LEU 23 - HN LYS+ 55 10.84 +/- 2.39 19.129% * 2.6316% (0.15 0.02 0.02) = 6.849% kept HG3 LYS+ 60 - HN LYS+ 55 12.10 +/- 2.27 14.270% * 2.9870% (0.17 0.02 0.02) = 5.799% kept HB2 LEU 67 - HN LYS+ 55 13.91 +/- 3.28 10.806% * 3.3753% (0.20 0.02 0.02) = 4.962% kept HG3 LYS+ 78 - HN LYS+ 55 25.45 +/- 5.77 3.406% * 7.6467% (0.45 0.02 0.02) = 3.544% kept HG12 ILE 101 - HN LYS+ 55 19.28 +/- 4.70 7.434% * 3.3753% (0.20 0.02 0.02) = 3.414% kept HB ILE 100 - HN LYS+ 55 18.03 +/- 4.00 6.000% * 3.3753% (0.20 0.02 0.02) = 2.755% kept HB ILE 19 - HN LYS+ 55 17.09 +/- 3.34 4.373% * 2.6316% (0.15 0.02 1.18) = 1.565% kept Distance limit 4.99 A violated in 15 structures by 2.94 A, eliminated. Peak unassigned. Peak 421 (8.59, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 422 (8.44, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 423 (3.93, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 424 (1.95, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (4.42, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 426 (1.57, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 427 (2.35, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 428 (8.08, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 429 (0.87, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 430 (1.16, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 431 (7.31, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.87) kept Peak 432 (0.10, 7.32, 122.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (2.14, 7.32, 122.31 ppm): 9 chemical-shift based assignments, quality = 0.979, support = 5.05, residual support = 49.0: * O HB VAL 47 - HN VAL 47 2.98 +/- 0.55 66.812% * 99.5565% (0.98 10.0 5.05 48.96) = 99.981% kept HB2 ASP- 28 - HN VAL 47 10.91 +/- 2.72 5.934% * 0.0996% (0.98 1.0 0.02 0.02) = 0.009% HA1 GLY 58 - HN VAL 47 10.17 +/- 2.63 7.317% * 0.0239% (0.24 1.0 0.02 0.02) = 0.003% HB3 LEU 43 - HN VAL 47 7.10 +/- 1.66 9.910% * 0.0157% (0.15 1.0 0.02 0.02) = 0.002% HG3 GLU- 56 - HN VAL 47 12.28 +/- 3.69 7.098% * 0.0178% (0.17 1.0 0.02 0.02) = 0.002% HG3 GLN 102 - HN VAL 47 14.91 +/- 2.90 0.884% * 0.1007% (0.99 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN VAL 47 16.36 +/- 3.60 1.148% * 0.0758% (0.75 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN VAL 47 22.37 +/- 4.22 0.426% * 0.0848% (0.83 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - HN VAL 47 17.28 +/- 2.69 0.470% * 0.0253% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.50, 7.32, 122.31 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 3.24, residual support = 18.1: * HB THR 46 - HN VAL 47 3.33 +/- 0.62 90.470% * 97.2845% (0.99 3.24 18.14) = 99.951% kept HA LYS+ 55 - HN VAL 47 11.48 +/- 2.75 3.758% * 0.5997% (0.99 0.02 0.02) = 0.026% HA SER 77 - HN VAL 47 21.55 +/- 4.19 0.916% * 0.5248% (0.87 0.02 0.02) = 0.005% HA CYS 123 - HN VAL 47 22.82 +/- 6.33 1.014% * 0.4624% (0.76 0.02 0.02) = 0.005% HA VAL 73 - HN VAL 47 16.03 +/- 3.21 1.551% * 0.2389% (0.39 0.02 0.02) = 0.004% HA ASN 89 - HN VAL 47 16.38 +/- 2.67 1.024% * 0.3603% (0.59 0.02 0.02) = 0.004% HA ASN 76 - HN VAL 47 19.92 +/- 3.68 0.828% * 0.3426% (0.57 0.02 0.02) = 0.003% HA LYS+ 78 - HN VAL 47 23.17 +/- 3.84 0.439% * 0.1867% (0.31 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 435 (7.78, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 5.5, residual support = 18.1: * T HN THR 46 - HN VAL 47 2.67 +/- 0.32 97.594% * 99.7488% (0.83 10.00 5.50 18.14) = 99.999% kept HN VAL 87 - HN VAL 47 17.40 +/- 3.77 0.673% * 0.0956% (0.80 1.00 0.02 0.02) = 0.001% HN SER 124 - HN VAL 47 22.92 +/- 6.49 0.478% * 0.0448% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 37 - HN VAL 47 16.38 +/- 2.70 0.511% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN VAL 47 25.33 +/- 6.76 0.383% * 0.0369% (0.31 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 47 19.57 +/- 3.24 0.361% * 0.0332% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.89, 7.32, 122.31 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 4.98, residual support = 48.9: * QG1 VAL 47 - HN VAL 47 2.49 +/- 0.79 46.309% * 44.5980% (0.73 5.10 48.96) = 53.453% kept QG2 VAL 47 - HN VAL 47 2.92 +/- 0.65 34.210% * 52.4738% (0.90 4.86 48.96) = 46.461% kept QD1 LEU 67 - HN VAL 47 6.45 +/- 2.50 13.835% * 0.1559% (0.65 0.02 0.02) = 0.056% HG LEU 74 - HN VAL 47 13.30 +/- 3.47 0.402% * 1.1548% (0.53 0.18 0.02) = 0.012% QG1 VAL 40 - HN VAL 47 9.95 +/- 1.65 0.887% * 0.2013% (0.83 0.02 0.02) = 0.005% HG13 ILE 68 - HN VAL 47 10.19 +/- 2.58 0.970% * 0.1364% (0.57 0.02 0.02) = 0.003% QG2 VAL 87 - HN VAL 47 14.44 +/- 4.00 0.766% * 0.1462% (0.61 0.02 0.02) = 0.003% QG2 ILE 100 - HN VAL 47 11.04 +/- 2.74 1.059% * 0.0670% (0.28 0.02 0.02) = 0.002% QG1 VAL 122 - HN VAL 47 19.34 +/- 4.86 0.231% * 0.2362% (0.98 0.02 0.02) = 0.001% QD1 LEU 90 - HN VAL 47 15.33 +/- 4.19 0.689% * 0.0601% (0.25 0.02 0.02) = 0.001% QG2 VAL 105 - HN VAL 47 15.79 +/- 2.66 0.200% * 0.1842% (0.76 0.02 0.02) = 0.001% QG2 VAL 122 - HN VAL 47 19.30 +/- 4.54 0.202% * 0.1364% (0.57 0.02 0.02) = 0.001% QG2 VAL 125 - HN VAL 47 22.55 +/- 6.11 0.129% * 0.2091% (0.87 0.02 0.02) = 0.001% QG1 VAL 80 - HN VAL 47 19.31 +/- 3.18 0.110% * 0.2405% (1.00 0.02 0.02) = 0.001% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 437 (1.29, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.943, support = 4.43, residual support = 18.1: * QG2 THR 46 - HN VAL 47 2.56 +/- 0.63 87.736% * 93.0443% (0.94 4.45 18.14) = 99.732% kept HG2 LYS+ 32 - HN VAL 47 11.61 +/- 3.69 4.347% * 3.0447% (0.25 0.55 0.02) = 0.162% kept HG LEU 74 - HN VAL 47 13.30 +/- 3.47 2.312% * 2.9332% (0.73 0.18 0.02) = 0.083% HB2 LYS+ 55 - HN VAL 47 11.63 +/- 2.56 2.174% * 0.4416% (1.00 0.02 0.02) = 0.012% HB3 LEU 74 - HN VAL 47 14.27 +/- 3.81 1.874% * 0.3544% (0.80 0.02 0.02) = 0.008% QB ALA 103 - HN VAL 47 12.38 +/- 2.15 1.557% * 0.1819% (0.41 0.02 0.02) = 0.003% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 438 (3.08, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 4.42, residual support = 49.0: * O HA VAL 47 - HN VAL 47 2.83 +/- 0.16 92.359% * 99.8033% (0.53 10.0 4.42 48.96) = 99.993% kept HA1 GLY 58 - HN VAL 47 10.17 +/- 2.63 5.801% * 0.0664% (0.35 1.0 0.02 0.02) = 0.004% HB3 ASP- 25 - HN VAL 47 13.66 +/- 3.82 1.840% * 0.1303% (0.69 1.0 0.02 0.02) = 0.003% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 439 (8.48, 8.48, 122.22 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.33) kept Peak 440 (4.37, 8.48, 122.22 ppm): 13 chemical-shift based assignments, quality = 0.43, support = 0.25, residual support = 0.0205: HA ASN 89 - HN LYS+ 113 10.32 +/- 2.02 13.670% * 60.6808% (0.43 0.33 0.02) = 75.297% kept HA LYS+ 117 - HN LYS+ 113 10.03 +/- 2.52 17.555% * 4.2928% (0.49 0.02 0.02) = 6.841% kept HA2 GLY 26 - HN LYS+ 113 13.47 +/- 4.73 8.898% * 4.6194% (0.53 0.02 0.02) = 3.731% kept HA1 GLY 26 - HN LYS+ 113 14.09 +/- 4.99 9.790% * 3.2880% (0.38 0.02 0.02) = 2.922% kept HA ASN 57 - HN LYS+ 113 18.26 +/- 5.05 6.784% * 3.8328% (0.44 0.02 0.02) = 2.360% kept HA VAL 73 - HN LYS+ 113 14.83 +/- 2.86 5.295% * 4.7866% (0.55 0.02 0.02) = 2.301% kept HA TRP 51 - HN LYS+ 113 15.69 +/- 4.82 8.246% * 2.7100% (0.31 0.02 0.02) = 2.028% kept HA SER 88 - HN LYS+ 113 10.64 +/- 2.33 12.457% * 1.1936% (0.14 0.02 0.02) = 1.350% kept HA LYS+ 60 - HN LYS+ 113 19.07 +/- 4.80 3.395% * 4.2928% (0.49 0.02 0.02) = 1.323% kept HA THR 38 - HN LYS+ 113 22.14 +/- 3.52 1.531% * 4.6194% (0.53 0.02 0.02) = 0.642% kept HA VAL 94 - HN LYS+ 113 15.52 +/- 4.35 8.951% * 0.7386% (0.08 0.02 0.10) = 0.600% kept HA ALA 37 - HN LYS+ 113 23.81 +/- 3.67 1.120% * 3.9981% (0.46 0.02 0.02) = 0.406% kept HB THR 61 - HN LYS+ 113 19.52 +/- 3.91 2.308% * 0.9473% (0.11 0.02 0.02) = 0.198% kept Distance limit 3.87 A violated in 17 structures by 2.95 A, eliminated. Peak unassigned. Peak 441 (4.78, 8.48, 122.22 ppm): 4 chemical-shift based assignments, quality = 0.519, support = 3.95, residual support = 19.0: O HA LYS+ 113 - HN LYS+ 113 2.66 +/- 0.23 81.832% * 99.3577% (0.52 10.0 3.95 18.99) = 99.965% kept HA ASN 89 - HN LYS+ 113 10.32 +/- 2.02 3.007% * 0.4382% (0.14 1.0 0.33 0.02) = 0.016% HA PRO 116 - HN LYS+ 113 7.16 +/- 2.76 10.871% * 0.1048% (0.55 1.0 0.02 0.02) = 0.014% HA ASP- 115 - HN LYS+ 113 7.43 +/- 0.77 4.290% * 0.0994% (0.52 1.0 0.02 0.02) = 0.005% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.76, 8.48, 122.22 ppm): 8 chemical-shift based assignments, quality = 0.518, support = 1.68, residual support = 1.87: HB2 ARG+ 84 - HN LYS+ 113 11.01 +/- 4.69 19.460% * 69.4533% (0.54 1.99 2.19) = 77.424% kept HB3 GLU- 18 - HN LYS+ 113 12.78 +/- 4.41 13.810% * 19.1617% (0.40 0.75 1.11) = 15.159% kept HB VAL 94 - HN LYS+ 113 14.48 +/- 3.84 11.075% * 10.2147% (0.52 0.31 0.10) = 6.480% kept HB3 PRO 116 - HN LYS+ 113 6.58 +/- 3.62 36.908% * 0.2172% (0.17 0.02 0.02) = 0.459% kept HB3 ARG+ 53 - HN LYS+ 113 15.56 +/- 6.09 15.268% * 0.5110% (0.40 0.02 0.02) = 0.447% kept HG2 PRO 31 - HN LYS+ 113 15.62 +/- 2.50 1.336% * 0.1956% (0.15 0.02 0.02) = 0.015% HB3 GLU- 50 - HN LYS+ 113 16.05 +/- 5.25 1.576% * 0.1232% (0.10 0.02 0.02) = 0.011% HB3 LYS+ 63 - HN LYS+ 113 21.44 +/- 4.65 0.566% * 0.1232% (0.10 0.02 0.02) = 0.004% Distance limit 4.69 A violated in 0 structures by 0.07 A, kept. Peak 443 (7.95, 7.96, 122.12 ppm): 1 diagonal assignment: * HN LYS+ 72 - HN LYS+ 72 (0.90) kept Peak 444 (1.85, 7.96, 122.12 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 4.65, residual support = 43.4: * O HB3 LYS+ 72 - HN LYS+ 72 3.26 +/- 0.40 64.645% * 97.8184% (1.00 10.0 4.67 43.55) = 99.532% kept HB VAL 73 - HN LYS+ 72 5.96 +/- 0.84 15.640% * 1.7988% (0.17 1.0 2.10 18.64) = 0.443% kept HB2 PRO 104 - HN LYS+ 72 8.84 +/- 3.84 12.856% * 0.0976% (1.00 1.0 0.02 0.02) = 0.020% HB2 LYS+ 66 - HN LYS+ 72 12.95 +/- 1.91 1.235% * 0.0783% (0.80 1.0 0.02 0.02) = 0.002% HB3 PRO 59 - HN LYS+ 72 18.07 +/- 5.33 1.214% * 0.0633% (0.65 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN LYS+ 72 16.46 +/- 3.98 1.213% * 0.0633% (0.65 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN LYS+ 72 17.70 +/- 4.65 0.943% * 0.0439% (0.45 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN LYS+ 72 14.51 +/- 2.28 1.270% * 0.0194% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LYS+ 72 19.98 +/- 5.59 0.984% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 445 (0.67, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.471, support = 2.92, residual support = 13.6: * QG2 VAL 94 - HN LYS+ 72 4.37 +/- 2.41 48.098% * 48.1754% (0.49 3.39 20.56) = 64.502% kept QD1 ILE 19 - HN LYS+ 72 5.79 +/- 2.40 33.056% * 27.3914% (0.41 2.28 1.10) = 25.205% kept HG12 ILE 19 - HN LYS+ 72 7.18 +/- 2.72 15.411% * 23.8688% (0.53 1.55 1.10) = 10.240% kept QG1 VAL 62 - HN LYS+ 72 14.95 +/- 2.94 3.435% * 0.5643% (0.96 0.02 0.02) = 0.054% Distance limit 4.56 A violated in 0 structures by 0.03 A, kept. Peak 446 (1.49, 7.96, 122.12 ppm): 6 chemical-shift based assignments, quality = 0.467, support = 4.32, residual support = 40.7: * O HB2 LYS+ 72 - HN LYS+ 72 3.05 +/- 0.57 42.611% * 69.0660% (0.45 10.0 4.40 43.55) = 80.475% kept HG3 LYS+ 72 - HN LYS+ 72 3.43 +/- 0.97 35.601% * 13.0752% (0.34 1.0 4.98 43.55) = 12.729% kept QB ALA 70 - HN LYS+ 72 4.85 +/- 0.77 15.235% * 15.6072% (0.96 1.0 2.10 1.88) = 6.502% kept HG LEU 74 - HN LYS+ 72 7.10 +/- 1.56 5.091% * 2.0954% (0.23 1.0 1.16 3.19) = 0.292% kept HB3 LEU 67 - HN LYS+ 72 10.52 +/- 1.52 1.153% * 0.0691% (0.45 1.0 0.02 0.02) = 0.002% HD3 LYS+ 108 - HN LYS+ 72 19.40 +/- 4.20 0.309% * 0.0872% (0.57 1.0 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 447 (8.79, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.807, support = 1.03, residual support = 1.25: T HN SER 69 - HN LYS+ 72 4.98 +/- 1.11 45.726% * 61.7685% (0.87 10.00 0.32 0.58) = 67.204% kept HN THR 95 - HN LYS+ 72 6.11 +/- 2.47 36.228% * 37.9956% (0.69 1.00 2.49 2.62) = 32.752% kept HN LYS+ 32 - HN LYS+ 72 9.12 +/- 2.85 16.994% * 0.0988% (0.22 1.00 0.02 0.02) = 0.040% HN ASN 57 - HN LYS+ 72 19.66 +/- 4.10 1.052% * 0.1370% (0.31 1.00 0.02 0.02) = 0.003% Distance limit 4.74 A violated in 0 structures by 0.15 A, kept. Peak 448 (4.57, 7.96, 122.12 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 43.5: * O HA LYS+ 72 - HN LYS+ 72 2.90 +/- 0.04 76.525% * 99.2580% (1.00 10.0 4.62 43.55) = 99.959% kept HA ASN 89 - HN LYS+ 72 9.65 +/- 2.82 4.002% * 0.6292% (0.51 1.0 0.25 0.02) = 0.033% HA LEU 17 - HN LYS+ 72 8.42 +/- 3.11 18.597% * 0.0306% (0.31 1.0 0.02 0.02) = 0.007% HA THR 79 - HN LYS+ 72 16.03 +/- 2.60 0.645% * 0.0339% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HN LYS+ 72 20.71 +/- 2.29 0.231% * 0.0483% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.45, 7.96, 122.12 ppm): 9 chemical-shift based assignments, quality = 0.645, support = 3.6, residual support = 14.9: * O HA1 GLY 71 - HN LYS+ 72 2.59 +/- 0.42 80.735% * 95.0586% (0.65 10.0 3.61 14.93) = 99.498% kept HB2 SER 69 - HN LYS+ 72 6.75 +/- 1.15 9.550% * 3.7515% (0.37 1.0 1.36 0.58) = 0.464% kept HA ASN 89 - HN LYS+ 72 9.65 +/- 2.82 3.332% * 0.7164% (0.39 1.0 0.25 0.02) = 0.031% HD3 PRO 31 - HN LYS+ 72 10.06 +/- 2.16 2.647% * 0.0891% (0.61 1.0 0.02 0.02) = 0.003% HA VAL 80 - HN LYS+ 72 14.56 +/- 3.20 0.796% * 0.1456% (0.99 1.0 0.02 0.02) = 0.002% HA VAL 62 - HN LYS+ 72 17.09 +/- 2.92 0.769% * 0.1123% (0.76 1.0 0.02 0.02) = 0.001% HA THR 39 - HN LYS+ 72 13.97 +/- 3.37 1.081% * 0.0327% (0.22 1.0 0.02 0.02) = 0.000% HB THR 79 - HN LYS+ 72 16.87 +/- 2.96 0.503% * 0.0604% (0.41 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 72 15.47 +/- 2.22 0.586% * 0.0333% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.12, 7.96, 122.12 ppm): 10 chemical-shift based assignments, quality = 0.597, support = 3.59, residual support = 14.6: * O HA2 GLY 71 - HN LYS+ 72 3.48 +/- 0.15 50.724% * 92.8530% (0.61 10.0 3.61 14.93) = 97.652% kept HA ALA 70 - HN LYS+ 72 5.15 +/- 1.04 22.743% * 4.4988% (0.20 1.0 2.97 1.88) = 2.121% kept HA ASN 89 - HN LYS+ 72 9.65 +/- 2.82 4.362% * 1.8934% (0.99 1.0 0.25 0.02) = 0.171% kept HB THR 106 - HN LYS+ 72 14.03 +/- 4.71 12.783% * 0.1448% (0.94 1.0 0.02 0.02) = 0.038% HA VAL 105 - HN LYS+ 72 11.20 +/- 4.07 2.894% * 0.0745% (0.49 1.0 0.02 0.02) = 0.004% HA LYS+ 44 - HN LYS+ 72 12.62 +/- 2.87 2.429% * 0.0867% (0.57 1.0 0.02 0.02) = 0.004% HA THR 46 - HN LYS+ 72 16.08 +/- 3.49 1.063% * 0.1170% (0.76 1.0 0.02 0.02) = 0.003% HD2 PRO 59 - HN LYS+ 72 17.83 +/- 4.71 0.985% * 0.1226% (0.80 1.0 0.02 0.02) = 0.003% HB2 SER 88 - HN LYS+ 72 12.47 +/- 3.21 1.582% * 0.0575% (0.37 1.0 0.02 0.02) = 0.002% HA ARG+ 53 - HN LYS+ 72 21.60 +/- 4.29 0.434% * 0.1517% (0.99 1.0 0.02 0.02) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.38, 8.39, 122.01 ppm): 11 chemical-shift based assignments, quality = 0.116, support = 0.02, residual support = 0.048: HA SER 88 - HN GLU- 109 12.51 +/- 4.70 18.793% * 9.9933% (0.12 0.02 0.02) = 20.909% kept HA VAL 73 - HN GLU- 109 16.32 +/- 3.63 12.504% * 12.3419% (0.14 0.02 0.02) = 17.181% kept HA ASN 89 - HN GLU- 109 12.14 +/- 2.79 16.122% * 9.4846% (0.11 0.02 0.18) = 17.024% kept HA ASN 57 - HN GLU- 109 23.90 +/- 8.18 7.272% * 11.8057% (0.14 0.02 0.02) = 9.559% kept HA LYS+ 60 - HN GLU- 109 24.40 +/- 7.97 7.262% * 10.8256% (0.12 0.02 0.02) = 8.752% kept HA LYS+ 117 - HN GLU- 109 16.01 +/- 4.27 15.705% * 4.2571% (0.05 0.02 0.02) = 7.444% kept HA TRP 51 - HN GLU- 109 21.68 +/- 6.82 4.772% * 12.4525% (0.14 0.02 0.02) = 6.616% kept HA2 GLY 26 - HN GLU- 109 20.53 +/- 5.41 6.512% * 5.5953% (0.06 0.02 0.02) = 4.057% kept HA ALA 37 - HN GLU- 109 26.49 +/- 4.48 3.080% * 11.5206% (0.13 0.02 0.02) = 3.950% kept HA THR 38 - HN GLU- 109 25.47 +/- 3.50 3.136% * 9.5377% (0.11 0.02 0.02) = 3.330% kept HA1 GLY 26 - HN GLU- 109 21.09 +/- 5.35 4.842% * 2.1857% (0.03 0.02 0.02) = 1.178% kept Distance limit 5.24 A violated in 16 structures by 3.72 A, eliminated. Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 16 chemical-shift based assignments, quality = 0.138, support = 2.89, residual support = 23.8: O HB2 GLU- 109 - HN GLU- 109 3.41 +/- 0.56 43.060% * 90.3077% (0.14 10.0 2.83 25.44) = 91.282% kept HB3 LYS+ 108 - HN GLU- 109 3.51 +/- 0.79 40.848% * 9.0762% (0.08 1.0 3.55 6.63) = 8.703% kept HB3 LYS+ 113 - HN GLU- 109 12.39 +/- 2.78 2.985% * 0.0475% (0.08 1.0 0.02 0.02) = 0.003% HB VAL 73 - HN GLU- 109 16.48 +/- 4.03 1.401% * 0.0690% (0.11 1.0 0.02 0.02) = 0.002% HG3 PRO 112 - HN GLU- 109 9.62 +/- 2.41 3.181% * 0.0225% (0.04 1.0 0.02 0.02) = 0.002% HD3 LYS+ 117 - HN GLU- 109 16.91 +/- 4.71 0.864% * 0.0783% (0.12 1.0 0.02 0.02) = 0.002% HD3 LYS+ 72 - HN GLU- 109 17.33 +/- 4.26 0.546% * 0.0885% (0.14 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN GLU- 109 13.20 +/- 4.31 2.404% * 0.0179% (0.03 1.0 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN GLU- 109 16.06 +/- 4.17 0.829% * 0.0475% (0.08 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HN GLU- 109 16.52 +/- 4.07 0.636% * 0.0548% (0.09 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN GLU- 109 24.37 +/- 8.12 0.934% * 0.0371% (0.06 1.0 0.02 0.02) = 0.001% HB3 PRO 59 - HN GLU- 109 24.26 +/- 8.36 0.768% * 0.0225% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN GLU- 109 23.92 +/- 4.53 0.239% * 0.0656% (0.10 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 109 22.95 +/- 6.26 0.779% * 0.0139% (0.02 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 109 20.23 +/- 3.65 0.319% * 0.0201% (0.03 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN GLU- 109 26.57 +/- 7.15 0.207% * 0.0308% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 453 (8.86, 8.87, 121.88 ppm): 1 diagonal assignment: * HN ILE 68 - HN ILE 68 (0.87) kept Peak 454 (5.55, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.997, support = 4.89, residual support = 33.7: * O HA LEU 67 - HN ILE 68 2.69 +/- 0.23 100.000% *100.0000% (1.00 10.0 4.89 33.72) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 455 (0.90, 8.87, 121.88 ppm): 14 chemical-shift based assignments, quality = 0.881, support = 4.36, residual support = 34.5: * HG13 ILE 68 - HN ILE 68 4.01 +/- 0.61 23.281% * 42.7886% (0.90 4.91 39.87) = 45.203% kept QD1 LEU 67 - HN ILE 68 3.89 +/- 0.77 25.840% * 37.8090% (0.94 4.11 33.72) = 44.334% kept HG LEU 74 - HN ILE 68 8.30 +/- 3.36 12.939% * 17.0423% (0.55 3.17 15.13) = 10.006% kept QG2 VAL 99 - HN ILE 68 10.58 +/- 2.41 6.604% * 0.6472% (0.31 0.22 0.19) = 0.194% kept QG1 VAL 47 - HN ILE 68 6.86 +/- 2.62 13.472% * 0.1905% (0.98 0.02 0.02) = 0.116% kept QG2 VAL 73 - HN ILE 68 9.76 +/- 2.49 3.009% * 0.4852% (0.34 0.15 3.89) = 0.066% QG2 VAL 47 - HN ILE 68 7.98 +/- 2.48 5.355% * 0.1100% (0.57 0.02 0.02) = 0.027% QG1 VAL 40 - HN ILE 68 8.59 +/- 2.24 4.988% * 0.0946% (0.49 0.02 0.02) = 0.021% QG2 VAL 105 - HN ILE 68 12.26 +/- 2.65 1.585% * 0.1926% (0.99 0.02 0.02) = 0.014% QG2 VAL 87 - HN ILE 68 13.05 +/- 2.48 0.880% * 0.1794% (0.92 0.02 0.02) = 0.007% QG1 VAL 80 - HN ILE 68 15.75 +/- 3.36 0.592% * 0.1686% (0.87 0.02 0.02) = 0.005% QG1 VAL 122 - HN ILE 68 18.14 +/- 4.05 0.646% * 0.1411% (0.73 0.02 0.02) = 0.004% QG2 VAL 125 - HN ILE 68 21.61 +/- 5.17 0.345% * 0.1023% (0.53 0.02 0.02) = 0.002% QG2 VAL 122 - HN ILE 68 18.00 +/- 3.98 0.464% * 0.0485% (0.25 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.70, 8.87, 121.88 ppm): 9 chemical-shift based assignments, quality = 0.913, support = 2.8, residual support = 26.6: * HG LEU 67 - HN ILE 68 3.99 +/- 0.61 27.465% * 56.0085% (1.00 3.33 33.72) = 72.764% kept QD1 ILE 19 - HN ILE 68 5.37 +/- 1.63 16.981% * 17.5464% (0.73 1.44 9.03) = 14.093% kept HG12 ILE 19 - HN ILE 68 6.44 +/- 2.02 11.074% * 17.5350% (0.61 1.72 9.03) = 9.185% kept QG2 ILE 48 - HN ILE 68 6.47 +/- 1.85 13.641% * 4.0860% (0.73 0.33 0.02) = 2.636% kept QG2 ILE 101 - HN ILE 68 9.97 +/- 2.78 4.747% * 3.0301% (0.83 0.22 0.02) = 0.680% kept QG2 VAL 94 - HN ILE 68 8.38 +/- 2.34 8.747% * 1.3062% (0.65 0.12 0.02) = 0.540% kept HG2 PRO 59 - HN ILE 68 12.24 +/- 3.81 2.810% * 0.3355% (1.00 0.02 0.02) = 0.045% QG2 VAL 40 - HN ILE 68 8.61 +/- 2.53 9.342% * 0.0935% (0.28 0.02 0.02) = 0.041% QG1 VAL 62 - HN ILE 68 9.33 +/- 2.47 5.193% * 0.0589% (0.17 0.02 0.02) = 0.014% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.63, 8.87, 121.88 ppm): 11 chemical-shift based assignments, quality = 0.992, support = 5.05, residual support = 32.0: * HB2 LEU 67 - HN ILE 68 3.10 +/- 0.88 53.839% * 66.5423% (1.00 5.23 33.72) = 94.743% kept HB ILE 100 - HN ILE 68 10.48 +/- 4.20 5.961% * 26.3876% (1.00 2.07 0.29) = 4.160% kept HB3 MET 97 - HN ILE 68 8.74 +/- 2.38 9.080% * 2.5747% (0.25 0.81 0.40) = 0.618% kept HG12 ILE 101 - HN ILE 68 11.04 +/- 3.65 3.335% * 2.7443% (1.00 0.22 0.02) = 0.242% kept HD3 LYS+ 32 - HN ILE 68 9.23 +/- 2.40 7.213% * 0.8554% (0.25 0.27 0.02) = 0.163% kept HG LEU 23 - HN ILE 68 11.96 +/- 2.46 6.022% * 0.2521% (0.99 0.02 0.02) = 0.040% HB3 ARG+ 22 - HN ILE 68 10.74 +/- 2.52 8.608% * 0.0785% (0.31 0.02 0.02) = 0.018% HB3 LEU 17 - HN ILE 68 9.83 +/- 2.98 4.683% * 0.0868% (0.34 0.02 0.02) = 0.011% HG3 LYS+ 78 - HN ILE 68 19.07 +/- 3.39 0.391% * 0.2206% (0.87 0.02 0.02) = 0.002% HG2 LYS+ 110 - HN ILE 68 19.90 +/- 3.55 0.434% * 0.1338% (0.53 0.02 0.02) = 0.002% HG3 LYS+ 110 - HN ILE 68 19.89 +/- 3.67 0.432% * 0.1238% (0.49 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 458 (1.38, 8.87, 121.88 ppm): 12 chemical-shift based assignments, quality = 0.606, support = 2.32, residual support = 8.06: HG LEU 74 - HN ILE 68 8.30 +/- 3.36 13.681% * 26.4260% (0.47 3.17 15.13) = 32.356% kept HB3 LYS+ 20 - HN ILE 68 6.99 +/- 1.99 12.818% * 19.4291% (0.76 1.45 3.06) = 22.289% kept HB2 LYS+ 20 - HN ILE 68 7.10 +/- 1.60 8.043% * 29.7071% (0.98 1.72 3.06) = 21.383% kept HG13 ILE 19 - HN ILE 68 5.53 +/- 2.34 22.666% * 9.1516% (0.17 2.97 9.03) = 18.564% kept HD3 LYS+ 20 - HN ILE 68 8.59 +/- 2.00 3.846% * 14.2288% (0.76 1.06 3.06) = 4.898% kept QG2 THR 39 - HN ILE 68 8.54 +/- 2.81 8.600% * 0.3324% (0.94 0.02 0.02) = 0.256% kept QB ALA 42 - HN ILE 68 6.85 +/- 2.63 16.763% * 0.0977% (0.28 0.02 0.02) = 0.147% kept QG2 THR 38 - HN ILE 68 8.06 +/- 2.10 7.610% * 0.0782% (0.22 0.02 0.02) = 0.053% QB ALA 91 - HN ILE 68 11.26 +/- 2.29 2.096% * 0.1199% (0.34 0.02 0.02) = 0.022% QB ALA 37 - HN ILE 68 12.23 +/- 1.96 1.686% * 0.0782% (0.22 0.02 0.02) = 0.012% HG3 ARG+ 22 - HN ILE 68 11.91 +/- 2.12 1.851% * 0.0695% (0.20 0.02 0.02) = 0.012% HG2 LYS+ 78 - HN ILE 68 19.40 +/- 3.05 0.340% * 0.2814% (0.80 0.02 0.02) = 0.009% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 459 (1.19, 8.87, 121.88 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 5.28, residual support = 38.5: * O HB ILE 68 - HN ILE 68 2.63 +/- 0.64 57.745% * 82.4865% (1.00 10.0 5.41 39.87) = 94.537% kept HG LEU 74 - HN ILE 68 8.30 +/- 3.36 19.788% * 12.5329% (0.96 1.0 3.17 15.13) = 4.922% kept HB3 LYS+ 66 - HN ILE 68 7.28 +/- 0.78 5.538% * 3.7662% (0.65 1.0 1.41 0.02) = 0.414% kept HB2 LEU 74 - HN ILE 68 9.73 +/- 3.34 5.320% * 1.1578% (0.61 1.0 0.46 15.13) = 0.122% kept HG3 PRO 59 - HN ILE 68 11.95 +/- 3.76 9.022% * 0.0163% (0.20 1.0 0.02 0.02) = 0.003% QG2 THR 106 - HN ILE 68 15.37 +/- 3.35 2.588% * 0.0402% (0.49 1.0 0.02 0.02) = 0.002% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 460 (9.45, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 0.02, residual support = 4.21: * T HN HIS+ 98 - HN ILE 68 8.72 +/- 2.30 100.000% *100.0000% (0.52 10.00 0.02 4.21) = 100.000% kept Distance limit 5.32 A violated in 16 structures by 3.55 A, eliminated. Peak unassigned. Peak 462 (8.26, 8.28, 122.04 ppm): 1 diagonal assignment: HN ASP- 115 - HN ASP- 115 (0.38) kept Peak 463 (8.25, 8.26, 122.13 ppm): 1 diagonal assignment: HN ASP- 115 - HN ASP- 115 (0.85) kept Peak 464 (3.90, 8.26, 122.13 ppm): 12 chemical-shift based assignments, quality = 0.561, support = 3.35, residual support = 2.91: HD2 PRO 116 - HN ASP- 115 2.30 +/- 0.62 70.656% * 54.6257% (0.52 3.64 3.28) = 88.098% kept HA ASN 89 - HN ASP- 115 10.39 +/- 2.60 13.811% * 35.3488% (0.92 1.32 0.11) = 11.144% kept HD2 PRO 86 - HN ASP- 115 8.16 +/- 1.65 3.998% * 7.6898% (0.59 0.44 0.32) = 0.702% kept HB2 SER 77 - HN ASP- 115 17.44 +/- 5.83 1.059% * 0.4574% (0.78 0.02 0.02) = 0.011% HA VAL 125 - HN ASP- 115 19.72 +/- 5.11 1.536% * 0.2561% (0.44 0.02 0.02) = 0.009% HA ILE 48 - HN ASP- 115 15.32 +/- 4.35 1.810% * 0.1764% (0.30 0.02 0.02) = 0.007% HB2 SER 85 - HN ASP- 115 10.04 +/- 1.95 2.378% * 0.1272% (0.22 0.02 0.02) = 0.007% HA LYS+ 44 - HN ASP- 115 16.31 +/- 3.75 0.597% * 0.4542% (0.78 0.02 0.02) = 0.006% HB3 SER 77 - HN ASP- 115 17.01 +/- 5.61 1.012% * 0.2223% (0.38 0.02 0.02) = 0.005% HA LEU 74 - HN ASP- 115 13.09 +/- 3.69 2.086% * 0.1000% (0.17 0.02 0.02) = 0.005% HA THR 96 - HN ASP- 115 18.29 +/- 2.90 0.432% * 0.4148% (0.71 0.02 0.02) = 0.004% HB THR 96 - HN ASP- 115 18.73 +/- 3.03 0.625% * 0.1272% (0.22 0.02 0.02) = 0.002% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 465 (4.78, 8.26, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 2.21, residual support = 14.9: O HA ASP- 115 - HN ASP- 115 2.48 +/- 0.27 65.683% * 88.4847% (0.98 10.0 2.21 15.12) = 97.954% kept HA PRO 116 - HN ASP- 115 4.85 +/- 0.47 11.582% * 9.1103% (0.95 1.0 2.13 3.28) = 1.778% kept HA ASN 89 - HN ASP- 115 10.39 +/- 2.60 6.126% * 1.5253% (0.26 1.0 1.32 0.11) = 0.157% kept HA LYS+ 113 - HN ASP- 115 6.19 +/- 0.69 7.611% * 0.8402% (0.78 1.0 0.24 0.02) = 0.108% kept HA MET 118 - HN ASP- 115 8.56 +/- 2.19 8.787% * 0.0175% (0.19 1.0 0.02 0.02) = 0.003% HA VAL 40 - HN ASP- 115 19.07 +/- 3.14 0.211% * 0.0221% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 466 (2.72, 8.26, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.594, support = 2.2, residual support = 15.1: O HB3 ASP- 115 - HN ASP- 115 3.40 +/- 0.37 82.544% * 99.6433% (0.59 10.0 2.20 15.12) = 99.983% kept HB3 PHE 21 - HN ASP- 115 11.21 +/- 4.15 8.076% * 0.0675% (0.40 1.0 0.02 0.02) = 0.007% HA1 GLY 58 - HN ASP- 115 15.22 +/- 4.53 2.738% * 0.1595% (0.95 1.0 0.02 0.02) = 0.005% HE3 LYS+ 120 - HN ASP- 115 14.75 +/- 3.56 3.522% * 0.0930% (0.55 1.0 0.02 0.02) = 0.004% HE3 LYS+ 20 - HN ASP- 115 13.06 +/- 3.48 3.120% * 0.0366% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.78, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 468 (0.94, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (4.79, 8.26, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.147, support = 2.2, residual support = 14.8: O HA ASP- 115 - HN ASP- 115 2.48 +/- 0.27 65.204% * 83.1946% (0.15 10.0 2.21 15.12) = 97.142% kept HA PRO 116 - HN ASP- 115 4.85 +/- 0.47 11.518% * 11.1833% (0.18 1.0 2.13 3.28) = 2.307% kept HA ASN 89 - HN ASP- 115 10.39 +/- 2.60 5.886% * 2.2346% (0.06 1.0 1.32 0.11) = 0.236% kept HA LYS+ 113 - HN ASP- 115 6.19 +/- 0.69 7.521% * 1.5387% (0.23 1.0 0.24 0.02) = 0.207% kept HA ASN 89 - HN VAL 94 8.09 +/- 1.46 2.936% * 1.0854% (0.01 1.0 3.13 12.25) = 0.057% HA LYS+ 113 - HN VAL 94 15.43 +/- 4.16 4.276% * 0.6570% (0.05 1.0 0.49 0.10) = 0.050% HA GLU- 107 - HN ASP- 115 16.07 +/- 3.50 0.513% * 0.0564% (0.10 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN VAL 94 13.50 +/- 2.94 1.099% * 0.0115% (0.02 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 94 16.46 +/- 3.18 0.564% * 0.0214% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN VAL 94 16.86 +/- 3.34 0.481% * 0.0170% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 471 (2.84, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 472 (4.36, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 473 (4.47, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.34, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 475 (4.79, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 476 (2.06, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 477 (1.75, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 478 (8.16, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 479 (1.94, 8.34, 121.70 ppm): 30 chemical-shift based assignments, quality = 0.158, support = 4.01, residual support = 25.2: * O HB3 GLU- 109 - HN GLU- 109 3.35 +/- 0.55 45.908% * 93.6822% (0.16 10.0 4.04 25.44) = 99.136% kept HB2 GLU- 75 - HN VAL 99 7.66 +/- 3.58 10.737% * 2.8816% (0.12 1.0 0.79 0.35) = 0.713% kept HG2 PRO 112 - HN GLU- 109 9.39 +/- 2.64 7.157% * 0.3369% (0.57 1.0 0.02 0.02) = 0.056% HB2 PRO 116 - HN GLU- 109 13.24 +/- 4.07 3.385% * 0.3340% (0.57 1.0 0.02 0.02) = 0.026% HB3 GLU- 56 - HN GLU- 109 24.14 +/- 7.61 2.892% * 0.1773% (0.30 1.0 0.02 0.02) = 0.012% HB VAL 122 - HN GLU- 109 16.74 +/- 6.16 3.665% * 0.1040% (0.18 1.0 0.02 0.02) = 0.009% HG3 PRO 116 - HN GLU- 109 13.20 +/- 3.41 1.994% * 0.1385% (0.23 1.0 0.02 0.02) = 0.006% HB2 LEU 23 - HN GLU- 109 18.43 +/- 5.60 1.174% * 0.1908% (0.32 1.0 0.02 0.02) = 0.005% HG3 PRO 31 - HN VAL 99 9.34 +/- 1.74 3.053% * 0.0576% (0.10 1.0 0.02 0.23) = 0.004% HB3 LYS+ 55 - HN GLU- 109 23.02 +/- 7.00 0.669% * 0.2575% (0.44 1.0 0.02 0.02) = 0.004% HB2 GLU- 75 - HN GLU- 109 17.93 +/- 3.66 0.523% * 0.3110% (0.53 1.0 0.02 0.02) = 0.004% HB ILE 29 - HN VAL 99 10.83 +/- 2.03 2.238% * 0.0663% (0.11 1.0 0.02 0.02) = 0.003% HB ILE 29 - HN GLU- 109 19.37 +/- 4.34 0.408% * 0.2814% (0.48 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 99 17.08 +/- 4.26 1.356% * 0.0794% (0.13 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN GLU- 109 20.01 +/- 3.87 0.438% * 0.2447% (0.41 1.0 0.02 0.02) = 0.002% HB3 GLU- 54 - HN GLU- 109 22.36 +/- 7.85 1.550% * 0.0520% (0.09 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HN VAL 99 15.31 +/- 3.53 0.999% * 0.0787% (0.13 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN GLU- 109 13.40 +/- 1.92 1.095% * 0.0590% (0.10 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN VAL 99 13.27 +/- 2.65 1.301% * 0.0449% (0.08 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLU- 109 27.14 +/- 7.82 0.525% * 0.1040% (0.18 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 99 19.30 +/- 3.91 0.773% * 0.0607% (0.10 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN VAL 99 10.15 +/- 1.91 3.208% * 0.0139% (0.02 1.0 0.02 1.43) = 0.001% HB3 PRO 35 - HN GLU- 109 26.26 +/- 5.13 0.181% * 0.2314% (0.39 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN VAL 99 17.92 +/- 4.20 0.717% * 0.0545% (0.09 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN VAL 99 14.73 +/- 2.50 0.885% * 0.0326% (0.06 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN VAL 99 20.01 +/- 5.48 1.145% * 0.0245% (0.04 1.0 0.02 0.02) = 0.001% HB VAL 122 - HN VAL 99 19.27 +/- 7.13 0.914% * 0.0245% (0.04 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN VAL 99 21.09 +/- 4.21 0.431% * 0.0418% (0.07 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 99 19.87 +/- 3.28 0.354% * 0.0221% (0.04 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN VAL 99 20.81 +/- 3.81 0.325% * 0.0122% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.34, 8.34, 121.70 ppm): 1 diagonal assignment: * HN GLU- 109 - HN GLU- 109 (0.53) kept Peak 481 (4.21, 8.34, 121.70 ppm): 26 chemical-shift based assignments, quality = 0.55, support = 4.16, residual support = 25.3: * O HA GLU- 109 - HN GLU- 109 2.63 +/- 0.30 64.101% * 92.2982% (0.55 10.0 4.19 25.44) = 98.815% kept HA LYS+ 110 - HN GLU- 109 5.34 +/- 0.61 10.364% * 6.7016% (0.50 1.0 1.62 13.15) = 1.160% kept HA VAL 73 - HN VAL 99 9.63 +/- 2.70 3.631% * 0.2572% (0.04 1.0 0.75 0.02) = 0.016% HA ASN 89 - HN GLU- 109 12.14 +/- 2.79 1.442% * 0.0898% (0.54 1.0 0.02 0.18) = 0.002% HA ASP- 82 - HN GLU- 109 15.73 +/- 5.09 1.139% * 0.0731% (0.44 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN VAL 99 14.12 +/- 4.69 4.181% * 0.0172% (0.10 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN GLU- 109 22.34 +/- 7.71 1.247% * 0.0359% (0.21 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN VAL 99 10.10 +/- 2.63 3.334% * 0.0110% (0.07 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN GLU- 109 16.32 +/- 3.63 0.813% * 0.0291% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 99 15.13 +/- 3.84 1.102% * 0.0188% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 109 24.05 +/- 5.76 0.231% * 0.0858% (0.51 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 109 16.36 +/- 2.28 0.375% * 0.0466% (0.28 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 99 12.50 +/- 1.53 0.746% * 0.0212% (0.13 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 109 23.28 +/- 5.56 0.251% * 0.0429% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 99 12.45 +/- 3.11 2.198% * 0.0047% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 99 18.04 +/- 5.41 0.932% * 0.0110% (0.07 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 99 16.71 +/- 3.10 0.478% * 0.0202% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 109 25.28 +/- 4.12 0.117% * 0.0799% (0.48 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 109 26.83 +/- 6.52 0.189% * 0.0466% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 99 19.24 +/- 3.54 0.353% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% HA MET 126 - HN VAL 99 23.27 +/- 9.89 1.179% * 0.0056% (0.03 1.0 0.02 0.02) = 0.000% HA SER 49 - HN VAL 99 16.06 +/- 2.62 0.652% * 0.0101% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 99 20.03 +/- 3.28 0.294% * 0.0217% (0.13 1.0 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 109 23.33 +/- 6.94 0.259% * 0.0238% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 109 22.97 +/- 4.06 0.195% * 0.0201% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 99 20.85 +/- 3.77 0.196% * 0.0085% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 482 (2.22, 8.34, 121.70 ppm): 28 chemical-shift based assignments, quality = 0.524, support = 3.77, residual support = 23.2: * HG3 GLU- 109 - HN GLU- 109 3.49 +/- 0.74 40.595% * 69.0047% (0.53 4.04 25.44) = 91.230% kept HG3 GLU- 107 - HN GLU- 109 6.65 +/- 1.49 12.635% * 17.2568% (0.57 0.94 0.14) = 7.101% kept HG3 GLU- 75 - HN VAL 99 8.35 +/- 3.46 9.371% * 3.5990% (0.10 1.14 0.35) = 1.098% kept HG3 GLU- 18 - HN VAL 99 11.08 +/- 3.17 4.678% * 1.8616% (0.13 0.43 0.02) = 0.284% kept HG3 MET 118 - HN GLU- 109 16.59 +/- 4.27 1.011% * 4.7400% (0.56 0.26 0.02) = 0.156% kept HA1 GLY 58 - HN VAL 99 17.36 +/- 3.70 1.765% * 0.4814% (0.05 0.30 0.02) = 0.028% HB2 LYS+ 113 - HN GLU- 109 11.80 +/- 2.43 3.879% * 0.1389% (0.21 0.02 0.02) = 0.018% HG3 GLU- 54 - HN GLU- 109 22.61 +/- 8.34 1.932% * 0.1948% (0.30 0.02 0.02) = 0.012% HB3 PRO 52 - HN GLU- 109 24.14 +/- 6.96 0.966% * 0.3417% (0.53 0.02 0.02) = 0.011% HB VAL 80 - HN GLU- 109 16.74 +/- 5.59 6.438% * 0.0501% (0.08 0.02 0.02) = 0.011% HG3 GLU- 75 - HN GLU- 109 17.82 +/- 3.86 0.732% * 0.2688% (0.41 0.02 0.02) = 0.006% HG3 GLU- 18 - HN GLU- 109 16.14 +/- 2.73 0.533% * 0.3694% (0.57 0.02 0.02) = 0.006% HG2 GLU- 56 - HN GLU- 109 24.41 +/- 7.82 1.237% * 0.1522% (0.23 0.02 0.02) = 0.006% HG3 MET 126 - HN VAL 99 23.05 +/-10.03 2.398% * 0.0756% (0.12 0.02 0.02) = 0.006% HB2 GLU- 50 - HN GLU- 109 22.48 +/- 6.39 0.425% * 0.3629% (0.56 0.02 0.02) = 0.005% HG3 MET 126 - HN GLU- 109 23.52 +/- 7.29 0.437% * 0.3211% (0.50 0.02 0.02) = 0.005% HA1 GLY 58 - HN GLU- 109 22.70 +/- 7.13 0.897% * 0.1347% (0.21 0.02 0.02) = 0.004% HB2 GLU- 50 - HN VAL 99 15.88 +/- 2.72 1.233% * 0.0855% (0.13 0.02 0.02) = 0.003% HG3 MET 118 - HN VAL 99 18.10 +/- 4.60 0.624% * 0.0855% (0.13 0.02 0.02) = 0.002% HG3 GLU- 107 - HN VAL 99 19.72 +/- 4.12 0.609% * 0.0864% (0.13 0.02 0.02) = 0.002% HG2 MET 126 - HN VAL 99 23.20 +/-10.05 2.447% * 0.0194% (0.03 0.02 0.02) = 0.002% HG2 MET 126 - HN GLU- 109 23.61 +/- 7.25 0.403% * 0.0824% (0.13 0.02 0.02) = 0.001% HB VAL 80 - HN VAL 99 14.22 +/- 3.51 2.657% * 0.0118% (0.02 0.02 0.02) = 0.001% HG3 GLU- 109 - HN VAL 99 20.70 +/- 3.62 0.345% * 0.0805% (0.12 0.02 0.02) = 0.001% HB3 PRO 52 - HN VAL 99 21.54 +/- 3.59 0.305% * 0.0805% (0.12 0.02 0.02) = 0.001% HB2 LYS+ 113 - HN VAL 99 17.11 +/- 3.58 0.716% * 0.0327% (0.05 0.02 0.02) = 0.001% HG2 GLU- 56 - HN VAL 99 20.91 +/- 3.92 0.413% * 0.0358% (0.06 0.02 0.02) = 0.000% HG3 GLU- 54 - HN VAL 99 21.11 +/- 3.73 0.319% * 0.0459% (0.07 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.73, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 485 (4.50, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 486 (8.09, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 487 (1.67, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (2.98, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 490 (7.88, 7.88, 121.81 ppm): 1 diagonal assignment: * HN LEU 90 - HN LEU 90 (0.92) kept Peak 491 (1.61, 7.88, 121.81 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 0.474, residual support = 2.31: HB3 LEU 17 - HN LEU 90 8.15 +/- 3.81 26.741% * 16.7725% (0.94 0.28 5.55) = 40.513% kept HG2 LYS+ 110 - HN LEU 90 12.27 +/- 3.87 9.104% * 44.9214% (1.00 0.71 0.14) = 36.939% kept HD3 LYS+ 32 - HN LEU 90 14.97 +/- 4.07 6.116% * 30.8177% (0.87 0.56 0.02) = 17.026% kept HG3 LYS+ 110 - HN LEU 90 12.10 +/- 4.51 14.386% * 1.2612% (1.00 0.02 0.14) = 1.639% kept HB ILE 100 - HN LEU 90 13.28 +/- 2.97 6.431% * 2.8005% (0.53 0.08 0.02) = 1.627% kept HG12 ILE 101 - HN LEU 90 10.96 +/- 2.71 14.443% * 0.6650% (0.53 0.02 0.02) = 0.868% kept HG3 LYS+ 78 - HN LEU 90 15.68 +/- 2.52 5.092% * 1.0558% (0.83 0.02 0.02) = 0.486% kept HG LEU 23 - HN LEU 90 13.93 +/- 4.16 8.407% * 0.5667% (0.45 0.02 0.56) = 0.430% kept HB2 LEU 67 - HN LEU 90 15.06 +/- 3.95 4.367% * 0.6650% (0.53 0.02 0.02) = 0.262% kept HB3 LYS+ 32 - HN LEU 90 14.22 +/- 3.92 4.912% * 0.4744% (0.37 0.02 0.02) = 0.210% kept Distance limit 3.88 A violated in 11 structures by 1.96 A, kept. Peak 492 (4.29, 7.88, 121.81 ppm): 14 chemical-shift based assignments, quality = 0.95, support = 3.99, residual support = 21.5: * O HA LEU 90 - HN LEU 90 2.71 +/- 0.09 41.320% * 51.1090% (1.00 10.0 3.42 13.16) = 64.970% kept O HA ASN 89 - HN LEU 90 3.27 +/- 0.42 25.065% * 44.3692% (0.87 10.0 5.12 37.73) = 34.214% kept HA ALA 91 - HN LEU 90 5.50 +/- 0.24 5.046% * 3.2511% (0.57 1.0 2.25 15.60) = 0.505% kept HA SER 85 - HN LEU 90 6.81 +/- 2.22 9.412% * 1.0084% (0.53 1.0 0.75 0.02) = 0.292% kept HA PRO 104 - HN LEU 90 6.09 +/- 1.53 9.870% * 0.0371% (0.73 1.0 0.02 0.11) = 0.011% HA THR 106 - HN LEU 90 8.99 +/- 2.52 2.815% * 0.0493% (0.96 1.0 0.02 0.02) = 0.004% HA VAL 73 - HN LEU 90 9.77 +/- 2.80 1.411% * 0.0381% (0.74 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN LEU 90 9.58 +/- 2.29 1.478% * 0.0210% (0.41 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN LEU 90 17.92 +/- 6.52 0.595% * 0.0269% (0.53 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LEU 90 13.17 +/- 3.60 0.751% * 0.0210% (0.41 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN LEU 90 11.63 +/- 2.81 1.064% * 0.0101% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 90 19.08 +/- 5.69 0.274% * 0.0269% (0.53 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 90 11.97 +/- 2.32 0.716% * 0.0090% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LEU 90 18.93 +/- 3.74 0.183% * 0.0229% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.68, 7.88, 121.81 ppm): 7 chemical-shift based assignments, quality = 0.369, support = 5.12, residual support = 37.7: O HA ASN 89 - HN LEU 90 3.27 +/- 0.42 76.609% * 98.9778% (0.37 10.0 5.12 37.73) = 99.944% kept HA TYR 83 - HN LEU 90 10.89 +/- 2.24 8.599% * 0.2535% (0.94 1.0 0.02 0.02) = 0.029% HA ASN 119 - HN LEU 90 13.64 +/- 4.10 3.515% * 0.2474% (0.92 1.0 0.02 0.02) = 0.011% HA LYS+ 120 - HN LEU 90 13.89 +/- 4.74 4.584% * 0.1201% (0.45 1.0 0.02 0.02) = 0.007% HA THR 61 - HN LEU 90 18.73 +/- 4.38 1.221% * 0.2238% (0.83 1.0 0.02 0.02) = 0.004% HA LYS+ 20 - HN LEU 90 11.43 +/- 3.29 4.313% * 0.0469% (0.17 1.0 0.02 0.20) = 0.003% HA ASP- 36 - HN LEU 90 18.63 +/- 4.83 1.159% * 0.1304% (0.49 1.0 0.02 0.02) = 0.002% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 494 (8.29, 7.88, 121.81 ppm): 4 chemical-shift based assignments, quality = 0.765, support = 3.23, residual support = 28.5: * HN ASN 89 - HN LEU 90 3.14 +/- 0.99 58.641% * 43.2034% (0.76 3.15 37.73) = 59.007% kept HN ALA 91 - HN LEU 90 3.93 +/- 0.19 36.908% * 46.7987% (0.76 3.41 15.60) = 40.229% kept HN ASP- 28 - HN LEU 90 14.79 +/- 4.44 3.302% * 9.9083% (1.00 0.55 0.02) = 0.762% kept HN VAL 99 - HN LEU 90 14.22 +/- 2.18 1.149% * 0.0896% (0.25 0.02 0.02) = 0.002% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.87, 7.88, 121.81 ppm): 12 chemical-shift based assignments, quality = 0.91, support = 2.49, residual support = 12.8: * QD1 LEU 90 - HN LEU 90 3.04 +/- 1.03 61.014% * 79.5646% (0.92 2.56 13.16) = 96.897% kept HB ILE 101 - HN LEU 90 10.36 +/- 2.82 14.611% * 5.0762% (0.57 0.27 0.02) = 1.480% kept HG LEU 74 - HN LEU 90 9.99 +/- 2.95 7.063% * 9.3527% (0.47 0.59 0.02) = 1.318% kept QG2 ILE 100 - HN LEU 90 11.17 +/- 2.70 3.629% * 2.6821% (0.94 0.08 0.02) = 0.194% kept QG1 VAL 40 - HN LEU 90 14.35 +/- 2.82 2.287% * 0.5391% (0.80 0.02 0.02) = 0.025% QG2 VAL 122 - HN LEU 90 12.85 +/- 4.33 1.845% * 0.6599% (0.98 0.02 0.02) = 0.024% QG1 VAL 122 - HN LEU 90 12.88 +/- 4.29 2.085% * 0.3812% (0.57 0.02 0.02) = 0.016% QG1 VAL 80 - HN LEU 90 12.02 +/- 2.48 2.782% * 0.2768% (0.41 0.02 0.02) = 0.015% QG2 VAL 47 - HN LEU 90 15.33 +/- 3.13 1.022% * 0.4889% (0.73 0.02 0.02) = 0.010% HG3 LYS+ 117 - HN LEU 90 13.21 +/- 3.04 1.532% * 0.2768% (0.41 0.02 0.02) = 0.008% HG2 LYS+ 117 - HN LEU 90 13.20 +/- 2.94 1.567% * 0.1872% (0.28 0.02 0.02) = 0.006% QG2 VAL 125 - HN LEU 90 18.06 +/- 4.65 0.565% * 0.5145% (0.76 0.02 0.02) = 0.006% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.80, 7.88, 121.81 ppm): 8 chemical-shift based assignments, quality = 0.833, support = 2.55, residual support = 36.5: * HB3 ASN 89 - HN LEU 90 3.53 +/- 0.89 64.694% * 69.4348% (0.83 2.61 37.73) = 96.690% kept HA1 GLY 58 - HN LEU 90 17.22 +/- 7.03 5.783% * 22.3360% (0.88 0.80 0.30) = 2.780% kept HE3 LYS+ 111 - HN LEU 90 15.19 +/- 4.05 2.052% * 6.1078% (0.73 0.26 0.02) = 0.270% kept HB2 ASN 119 - HN LEU 90 13.65 +/- 4.32 9.700% * 0.4120% (0.65 0.02 0.02) = 0.086% HA2 GLY 58 - HN LEU 90 17.86 +/- 7.29 6.010% * 0.6147% (0.96 0.02 0.30) = 0.080% HE3 LYS+ 32 - HN LEU 90 15.36 +/- 3.97 5.693% * 0.5712% (0.90 0.02 0.02) = 0.070% HB3 ASN 57 - HN LEU 90 19.85 +/- 6.93 1.495% * 0.4120% (0.65 0.02 0.02) = 0.013% HB3 ASN 119 - HN LEU 90 14.01 +/- 4.04 4.573% * 0.1115% (0.17 0.02 0.02) = 0.011% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 497 (4.81, 7.88, 121.81 ppm): 6 chemical-shift based assignments, quality = 0.234, support = 5.12, residual support = 37.7: O HA ASN 89 - HN LEU 90 3.27 +/- 0.42 77.819% * 99.0091% (0.23 10.0 5.12 37.73) = 99.954% kept HA GLU- 107 - HN LEU 90 11.41 +/- 2.70 3.432% * 0.3907% (0.92 1.0 0.02 0.02) = 0.017% HA LYS+ 113 - HN LEU 90 10.67 +/- 2.54 4.817% * 0.1898% (0.45 1.0 0.02 0.02) = 0.012% HA ASP- 115 - HN LEU 90 11.73 +/- 2.72 8.974% * 0.0653% (0.15 1.0 0.02 0.02) = 0.008% HA PRO 116 - HN LEU 90 11.12 +/- 2.41 3.787% * 0.1055% (0.25 1.0 0.02 0.02) = 0.005% HA MET 97 - HN LEU 90 14.61 +/- 2.42 1.171% * 0.2396% (0.57 1.0 0.02 0.02) = 0.004% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 500 (2.11, 9.30, 121.49 ppm): 13 chemical-shift based assignments, quality = 0.354, support = 4.5, residual support = 29.4: * HB2 ASP- 28 - HN ILE 29 3.78 +/- 0.40 45.892% * 62.1240% (0.34 4.70 30.89) = 95.234% kept HA1 GLY 58 - HN ILE 29 10.71 +/- 2.88 5.509% * 8.7109% (0.20 1.11 1.04) = 1.603% kept HG3 GLU- 56 - HN ILE 29 13.55 +/- 3.40 1.726% * 22.7364% (0.98 0.60 0.02) = 1.311% kept HB3 LEU 43 - HN ILE 29 9.46 +/- 3.32 12.960% * 2.9138% (0.96 0.08 0.02) = 1.261% kept HB2 LEU 43 - HN ILE 29 8.70 +/- 2.78 11.851% * 0.9077% (0.28 0.08 0.02) = 0.359% kept HB VAL 47 - HN ILE 29 9.32 +/- 2.38 7.930% * 0.2643% (0.34 0.02 0.02) = 0.070% HB3 GLU- 75 - HN ILE 29 12.65 +/- 2.63 2.117% * 0.7336% (0.95 0.02 0.02) = 0.052% HB VAL 65 - HN ILE 29 13.27 +/- 2.74 2.523% * 0.4699% (0.61 0.02 0.02) = 0.040% HB VAL 87 - HN ILE 29 13.88 +/- 3.96 2.068% * 0.4386% (0.57 0.02 0.02) = 0.030% HG3 GLN 102 - HN ILE 29 9.85 +/- 2.71 5.198% * 0.1533% (0.20 0.02 0.02) = 0.027% HB VAL 125 - HN ILE 29 24.08 +/- 6.32 0.585% * 0.2391% (0.31 0.02 0.02) = 0.005% HB2 LYS+ 110 - HN ILE 29 17.78 +/- 3.75 0.784% * 0.1725% (0.22 0.02 0.02) = 0.005% HD3 LYS+ 110 - HN ILE 29 18.49 +/- 3.76 0.857% * 0.1357% (0.17 0.02 0.02) = 0.004% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 502 (1.55, 9.30, 121.49 ppm): 9 chemical-shift based assignments, quality = 0.966, support = 5.47, residual support = 67.8: * HG13 ILE 29 - HN ILE 29 3.51 +/- 0.84 51.082% * 65.5934% (1.00 5.91 74.58) = 90.002% kept HB3 LEU 23 - HN ILE 29 6.74 +/- 1.67 15.041% * 13.1561% (0.73 1.63 10.67) = 5.316% kept HG LEU 17 - HN ILE 29 9.97 +/- 4.06 11.412% * 11.2329% (0.57 1.79 4.02) = 3.443% kept HD3 LYS+ 60 - HN ILE 29 11.53 +/- 3.16 4.938% * 5.2476% (0.65 0.73 0.02) = 0.696% kept QG2 THR 24 - HN ILE 29 9.19 +/- 1.24 4.382% * 4.2439% (0.98 0.39 0.02) = 0.500% kept HB ILE 19 - HN ILE 29 8.70 +/- 1.48 5.747% * 0.1169% (0.53 0.02 0.02) = 0.018% HG3 LYS+ 60 - HN ILE 29 12.00 +/- 3.48 4.958% * 0.1081% (0.49 0.02 0.02) = 0.014% HB3 LEU 90 - HN ILE 29 15.13 +/- 4.13 1.510% * 0.2177% (0.98 0.02 0.02) = 0.009% QG2 VAL 80 - HN ILE 29 15.73 +/- 2.74 0.929% * 0.0834% (0.37 0.02 0.02) = 0.002% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 503 (0.95, 9.30, 121.49 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 6.35, residual support = 73.5: * HG12 ILE 29 - HN ILE 29 3.11 +/- 0.93 37.679% * 46.3789% (0.98 6.42 74.58) = 54.700% kept QG2 ILE 29 - HN ILE 29 3.47 +/- 0.53 29.239% * 47.7740% (1.00 6.48 74.58) = 43.723% kept QD1 LEU 17 - HN ILE 29 8.86 +/- 3.81 11.312% * 4.0159% (0.73 0.75 4.02) = 1.422% kept HG LEU 74 - HN ILE 29 9.76 +/- 2.38 2.047% * 1.2106% (0.69 0.24 0.02) = 0.078% HG3 LYS+ 63 - HN ILE 29 14.13 +/- 3.75 8.587% * 0.1446% (0.98 0.02 0.02) = 0.039% QG2 VAL 62 - HN ILE 29 9.42 +/- 2.01 3.716% * 0.1462% (0.99 0.02 0.02) = 0.017% HG12 ILE 68 - HN ILE 29 8.80 +/- 2.35 3.389% * 0.1475% (1.00 0.02 0.02) = 0.016% QG2 VAL 99 - HN ILE 29 9.34 +/- 2.25 2.647% * 0.0368% (0.25 0.02 0.02) = 0.003% QG1 VAL 105 - HN ILE 29 13.67 +/- 2.18 0.464% * 0.1127% (0.76 0.02 0.02) = 0.002% QG2 VAL 73 - HN ILE 29 11.84 +/- 1.99 0.920% * 0.0328% (0.22 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 504 (8.93, 9.30, 121.49 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 2.96, residual support = 36.1: * T HN PHE 21 - HN ILE 29 3.66 +/- 1.81 54.333% * 85.1459% (0.73 10.00 2.74 39.40) = 89.338% kept HN ARG+ 22 - HN ILE 29 4.75 +/- 1.53 37.428% * 14.7390% (0.53 1.00 4.78 8.94) = 10.653% kept HN THR 96 - HN ILE 29 13.90 +/- 2.92 4.196% * 0.0711% (0.61 1.00 0.02 0.02) = 0.006% HN GLN 102 - HN ILE 29 10.07 +/- 2.24 4.044% * 0.0440% (0.37 1.00 0.02 0.02) = 0.003% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 505 (2.97, 9.30, 121.49 ppm): 6 chemical-shift based assignments, quality = 0.832, support = 2.33, residual support = 35.1: * HB2 PHE 21 - HN ILE 29 4.63 +/- 1.46 51.432% * 65.9389% (0.87 2.52 39.40) = 88.870% kept HA1 GLY 58 - HN ILE 29 10.71 +/- 2.88 10.032% * 18.5226% (0.55 1.11 1.04) = 4.869% kept HE3 LYS+ 113 - HN ILE 29 14.19 +/- 5.58 16.807% * 10.9698% (0.57 0.64 0.02) = 4.831% kept HE2 LYS+ 117 - HN ILE 29 14.96 +/- 5.41 12.749% * 4.1524% (0.53 0.26 0.02) = 1.387% kept HE3 LYS+ 55 - HN ILE 29 12.92 +/- 3.80 7.583% * 0.1679% (0.28 0.02 0.02) = 0.033% HB3 ASN 76 - HN ILE 29 16.97 +/- 2.25 1.398% * 0.2483% (0.41 0.02 0.02) = 0.009% Distance limit 5.25 A violated in 1 structures by 0.23 A, kept. Peak 506 (1.37, 8.21, 121.57 ppm): 10 chemical-shift based assignments, quality = 0.635, support = 1.64, residual support = 3.24: QB ALA 91 - HN VAL 94 4.73 +/- 0.76 46.839% * 30.0276% (0.66 1.82 3.60) = 72.912% kept HG LEU 74 - HN VAL 94 9.15 +/- 2.50 10.218% * 19.9688% (0.44 1.83 4.09) = 10.578% kept HB3 LYS+ 20 - HN VAL 94 12.22 +/- 2.81 5.346% * 18.4410% (0.87 0.85 1.49) = 5.111% kept HG13 ILE 19 - HN VAL 94 10.40 +/- 2.71 14.748% * 6.5780% (0.46 0.58 0.25) = 5.029% kept HB2 LYS+ 20 - HN VAL 94 11.78 +/- 2.73 5.355% * 16.0379% (0.75 0.85 1.49) = 4.452% kept HD3 LYS+ 20 - HN VAL 94 13.03 +/- 2.76 4.255% * 4.3362% (0.30 0.59 1.49) = 0.957% kept HG3 LYS+ 20 - HN VAL 94 13.06 +/- 2.95 4.237% * 3.5344% (0.24 0.59 1.49) = 0.776% kept HG2 LYS+ 78 - HN VAL 94 15.49 +/- 3.46 4.417% * 0.4317% (0.87 0.02 0.02) = 0.099% QG2 THR 39 - HN VAL 94 14.79 +/- 3.32 3.469% * 0.3994% (0.80 0.02 0.02) = 0.072% HG3 ARG+ 22 - HN VAL 94 17.63 +/- 2.30 1.115% * 0.2450% (0.49 0.02 0.02) = 0.014% Distance limit 4.51 A violated in 0 structures by 0.22 A, kept. Peak 507 (4.27, 8.21, 121.57 ppm): 15 chemical-shift based assignments, quality = 0.603, support = 4.95, residual support = 21.2: HA VAL 73 - HN VAL 94 6.24 +/- 3.82 27.088% * 41.8464% (0.56 6.26 28.36) = 67.091% kept HA ASN 89 - HN VAL 94 8.09 +/- 1.46 8.814% * 29.6386% (0.79 3.13 12.25) = 15.461% kept HA LEU 90 - HN VAL 94 7.43 +/- 2.13 16.691% * 8.6035% (0.37 1.97 0.59) = 8.499% kept HA ALA 91 - HN VAL 94 7.00 +/- 0.66 8.078% * 13.7208% (0.86 1.34 3.60) = 6.560% kept HA SER 85 - HN VAL 94 11.15 +/- 2.78 8.001% * 2.9760% (0.87 0.29 0.02) = 1.409% kept HA GLU- 75 - HN VAL 94 10.51 +/- 3.54 7.345% * 1.8892% (0.77 0.20 0.02) = 0.821% kept HA2 GLY 114 - HN VAL 94 16.27 +/- 4.36 7.721% * 0.1120% (0.47 0.02 0.02) = 0.051% HA ARG+ 84 - HN VAL 94 12.37 +/- 2.34 2.365% * 0.2129% (0.89 0.02 0.02) = 0.030% HA PRO 59 - HN VAL 94 20.89 +/- 6.13 6.213% * 0.0531% (0.22 0.02 0.02) = 0.020% HA THR 106 - HN VAL 94 11.48 +/- 2.56 2.529% * 0.1206% (0.50 0.02 0.02) = 0.018% HD3 PRO 59 - HN VAL 94 20.40 +/- 5.52 1.231% * 0.2087% (0.87 0.02 0.02) = 0.015% HA LYS+ 108 - HN VAL 94 15.33 +/- 3.94 2.529% * 0.0592% (0.25 0.02 0.02) = 0.009% HA VAL 65 - HN VAL 94 18.69 +/- 3.34 0.617% * 0.2125% (0.89 0.02 0.02) = 0.008% HA PRO 52 - HN VAL 94 23.14 +/- 4.21 0.326% * 0.2087% (0.87 0.02 0.02) = 0.004% HA GLU- 56 - HN VAL 94 23.33 +/- 4.94 0.454% * 0.1377% (0.58 0.02 0.02) = 0.004% Reference assignment not found: HA VAL 94 - HN VAL 94 Distance limit 3.50 A violated in 4 structures by 0.62 A, kept. Peak 508 (0.80, 8.21, 121.57 ppm): 9 chemical-shift based assignments, quality = 0.509, support = 2.85, residual support = 11.6: * QG1 VAL 94 - HN VAL 94 2.36 +/- 0.64 59.751% * 28.1286% (0.33 3.51 16.69) = 62.812% kept QB ALA 93 - HN VAL 94 3.65 +/- 0.31 22.196% * 38.3631% (0.87 1.80 3.40) = 31.822% kept QD2 LEU 90 - HN VAL 94 7.97 +/- 2.23 5.301% * 20.2159% (0.63 1.30 0.59) = 4.005% kept HG LEU 74 - HN VAL 94 9.15 +/- 2.50 2.823% * 11.9332% (0.27 1.83 4.09) = 1.259% kept QD2 LEU 17 - HN VAL 94 8.77 +/- 3.00 4.219% * 0.2590% (0.53 0.02 1.01) = 0.041% QD1 ILE 100 - HN VAL 94 10.47 +/- 2.56 2.537% * 0.3567% (0.72 0.02 0.02) = 0.034% QD2 LEU 67 - HN VAL 94 11.87 +/- 2.37 0.884% * 0.4039% (0.82 0.02 0.02) = 0.013% HG2 LYS+ 113 - HN VAL 94 16.87 +/- 3.98 1.517% * 0.1318% (0.27 0.02 0.10) = 0.007% HG3 LYS+ 113 - HN VAL 94 17.09 +/- 3.70 0.773% * 0.2078% (0.42 0.02 0.10) = 0.006% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 509 (8.21, 8.21, 121.57 ppm): 1 diagonal assignment: * HN VAL 94 - HN VAL 94 (0.80) kept Peak 510 (1.80, 8.21, 121.57 ppm): 14 chemical-shift based assignments, quality = 0.328, support = 2.25, residual support = 22.2: HD3 LYS+ 72 - HN VAL 94 7.23 +/- 4.16 19.917% * 50.0388% (0.42 2.25 20.56) = 50.229% kept HB VAL 73 - HN VAL 94 6.53 +/- 4.29 30.283% * 26.8054% (0.19 2.64 28.36) = 40.910% kept HB3 GLU- 18 - HN VAL 94 9.37 +/- 2.91 13.311% * 8.3290% (0.27 0.59 4.62) = 5.587% kept HG2 PRO 31 - HN VAL 94 12.24 +/- 3.49 5.401% * 7.6981% (0.66 0.22 0.02) = 2.095% kept HB3 LYS+ 113 - HN VAL 94 16.36 +/- 3.78 7.745% * 0.9050% (0.86 0.02 0.10) = 0.353% kept HB3 LYS+ 108 - HN VAL 94 16.13 +/- 3.73 5.253% * 0.9111% (0.87 0.02 0.02) = 0.241% kept HB2 GLU- 109 - HN VAL 94 15.89 +/- 3.89 5.413% * 0.5538% (0.53 0.02 0.02) = 0.151% kept HB2 LYS+ 117 - HN VAL 94 16.65 +/- 4.10 2.532% * 0.9050% (0.86 0.02 0.02) = 0.115% kept HB3 PRO 116 - HN VAL 94 15.76 +/- 2.96 3.163% * 0.6631% (0.63 0.02 0.02) = 0.106% kept HB3 LYS+ 117 - HN VAL 94 17.42 +/- 3.82 1.999% * 0.9131% (0.87 0.02 0.02) = 0.092% HB3 LYS+ 44 - HN VAL 94 17.18 +/- 3.24 1.178% * 0.8950% (0.85 0.02 0.02) = 0.053% HD3 LYS+ 117 - HN VAL 94 17.99 +/- 3.71 2.280% * 0.2818% (0.27 0.02 0.02) = 0.032% HB3 LYS+ 63 - HN VAL 94 22.98 +/- 3.63 0.443% * 0.8189% (0.78 0.02 0.02) = 0.018% HB3 ARG+ 53 - HN VAL 94 23.41 +/- 4.37 1.082% * 0.2818% (0.27 0.02 0.02) = 0.015% Reference assignment not found: HB VAL 94 - HN VAL 94 Distance limit 4.23 A violated in 2 structures by 0.50 A, kept. Peak 512 (1.69, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.85, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (1.77, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.25, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.36, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (1.37, 8.22, 121.46 ppm): 20 chemical-shift based assignments, quality = 0.692, support = 1.74, residual support = 3.21: QB ALA 91 - HN VAL 94 4.73 +/- 0.76 21.559% * 28.3920% (0.79 1.82 3.60) = 65.876% kept HG LEU 74 - HN VAL 94 9.15 +/- 2.50 4.804% * 18.1203% (0.50 1.83 4.09) = 9.368% kept HG LEU 74 - HN VAL 105 8.89 +/- 2.98 10.169% * 7.5882% (0.13 3.07 3.47) = 8.304% kept HG13 ILE 19 - HN VAL 94 10.40 +/- 2.71 6.990% * 6.3878% (0.56 0.58 0.25) = 4.805% kept HB3 LYS+ 20 - HN VAL 94 12.22 +/- 2.81 2.640% * 16.6046% (0.99 0.85 1.49) = 4.718% kept HB2 LYS+ 20 - HN VAL 94 11.78 +/- 2.73 2.693% * 13.9364% (0.83 0.85 1.49) = 4.039% kept QB ALA 91 - HN VAL 105 4.98 +/- 1.99 24.588% * 0.3784% (0.20 0.10 0.02) = 1.001% kept HD3 LYS+ 20 - HN VAL 94 13.03 +/- 2.76 2.108% * 3.5407% (0.31 0.59 1.49) = 0.803% kept HG3 LYS+ 20 - HN VAL 94 13.06 +/- 2.95 2.106% * 3.5407% (0.31 0.59 1.49) = 0.802% kept HG2 LYS+ 78 - HN VAL 94 15.49 +/- 3.46 1.912% * 0.3870% (0.98 0.02 0.02) = 0.080% QG2 THR 39 - HN VAL 94 14.79 +/- 3.32 1.284% * 0.3502% (0.89 0.02 0.02) = 0.048% HB3 LYS+ 20 - HN VAL 105 12.06 +/- 2.94 3.613% * 0.0973% (0.25 0.02 0.02) = 0.038% HG2 LYS+ 78 - HN VAL 105 14.54 +/- 3.88 3.448% * 0.0966% (0.24 0.02 0.02) = 0.036% HB2 LYS+ 20 - HN VAL 105 11.64 +/- 2.66 3.214% * 0.0814% (0.21 0.02 0.02) = 0.028% HG3 ARG+ 22 - HN VAL 94 17.63 +/- 2.30 0.520% * 0.2368% (0.60 0.02 0.02) = 0.013% HG13 ILE 19 - HN VAL 105 12.09 +/- 2.62 2.123% * 0.0552% (0.14 0.02 0.02) = 0.013% QG2 THR 39 - HN VAL 105 16.82 +/- 3.11 0.862% * 0.0874% (0.22 0.02 0.02) = 0.008% HD3 LYS+ 20 - HN VAL 105 12.44 +/- 2.81 2.289% * 0.0301% (0.08 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN VAL 105 12.40 +/- 2.78 2.273% * 0.0301% (0.08 0.02 0.02) = 0.007% HG3 ARG+ 22 - HN VAL 105 15.42 +/- 2.57 0.802% * 0.0591% (0.15 0.02 0.02) = 0.005% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 518 (1.86, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.445, support = 3.57, residual support = 11.6: O HB2 PRO 104 - HN VAL 105 3.50 +/- 1.12 30.509% * 47.5024% (0.21 10.0 3.36 8.05) = 61.973% kept HB3 LYS+ 72 - HN VAL 94 6.41 +/- 3.76 17.688% * 41.5894% (0.83 1.0 4.54 20.56) = 31.457% kept HB2 PRO 104 - HN VAL 94 7.02 +/- 2.81 14.862% * 9.4319% (0.86 1.0 0.99 2.28) = 5.994% kept HB3 LYS+ 72 - HN VAL 105 8.47 +/- 4.01 14.269% * 0.8798% (0.21 1.0 0.38 0.02) = 0.537% kept HB3 ARG+ 84 - HN VAL 105 9.60 +/- 3.19 7.546% * 0.0267% (0.12 1.0 0.02 0.02) = 0.009% HG3 PRO 112 - HN VAL 94 15.24 +/- 5.42 2.758% * 0.0677% (0.31 1.0 0.02 0.02) = 0.008% HG3 LYS+ 120 - HN VAL 94 18.69 +/- 6.15 1.396% * 0.0983% (0.44 1.0 0.02 0.02) = 0.006% HB3 ARG+ 84 - HN VAL 94 13.38 +/- 2.80 1.194% * 0.1068% (0.48 1.0 0.02 0.02) = 0.005% HG3 LYS+ 120 - HN VAL 105 14.34 +/- 5.95 3.047% * 0.0246% (0.11 1.0 0.02 0.02) = 0.003% HB2 LYS+ 66 - HN VAL 94 16.63 +/- 3.34 0.635% * 0.0983% (0.44 1.0 0.02 0.02) = 0.003% HG3 PRO 112 - HN VAL 105 10.56 +/- 3.31 3.415% * 0.0169% (0.08 1.0 0.02 0.02) = 0.002% HB3 PRO 59 - HN VAL 94 21.03 +/- 6.41 0.387% * 0.0677% (0.31 1.0 0.02 0.02) = 0.001% HB3 PRO 59 - HN VAL 105 20.44 +/- 6.79 0.852% * 0.0169% (0.08 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN VAL 105 17.66 +/- 3.45 0.509% * 0.0246% (0.11 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN VAL 94 20.79 +/- 5.76 0.309% * 0.0384% (0.17 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN VAL 105 20.37 +/- 6.15 0.624% * 0.0096% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.83, 8.22, 121.46 ppm): 24 chemical-shift based assignments, quality = 0.801, support = 3.35, residual support = 15.3: * QG1 VAL 94 - HN VAL 94 2.36 +/- 0.64 43.139% * 53.7685% (0.86 3.51 16.69) = 90.589% kept QB ALA 93 - HN VAL 94 3.65 +/- 0.31 15.800% * 4.8956% (0.15 1.80 3.40) = 3.021% kept QG1 VAL 94 - HN VAL 105 5.44 +/- 1.78 8.801% * 7.8217% (0.21 2.05 1.54) = 2.689% kept QD2 LEU 90 - HN VAL 94 7.97 +/- 2.23 3.799% * 12.1141% (0.52 1.30 0.59) = 1.797% kept HG LEU 74 - HN VAL 94 9.15 +/- 2.50 2.035% * 12.0855% (0.37 1.83 4.09) = 0.960% kept HG LEU 74 - HN VAL 105 8.89 +/- 2.98 2.577% * 5.0610% (0.09 3.07 3.47) = 0.509% kept QD2 LEU 90 - HN VAL 105 6.48 +/- 1.44 4.485% * 1.9988% (0.13 0.86 0.02) = 0.350% kept QD2 LEU 17 - HN VAL 94 8.77 +/- 3.00 3.082% * 0.2285% (0.64 0.02 1.01) = 0.027% QD2 LEU 17 - HN VAL 105 7.97 +/- 2.61 5.458% * 0.0570% (0.16 0.02 0.02) = 0.012% HG2 LYS+ 113 - HN VAL 94 16.87 +/- 3.98 0.870% * 0.3260% (0.91 0.02 0.10) = 0.011% QD1 ILE 29 - HN VAL 94 13.90 +/- 2.39 0.462% * 0.3500% (0.98 0.02 0.02) = 0.006% HG3 LYS+ 113 - HN VAL 94 17.09 +/- 3.70 0.457% * 0.2699% (0.76 0.02 0.10) = 0.005% HB ILE 101 - HN VAL 94 11.38 +/- 2.17 0.734% * 0.1205% (0.34 0.02 0.02) = 0.003% QD1 ILE 29 - HN VAL 105 12.33 +/- 2.68 0.812% * 0.0874% (0.24 0.02 0.02) = 0.003% HG2 LYS+ 113 - HN VAL 105 12.27 +/- 2.54 0.868% * 0.0814% (0.23 0.02 0.02) = 0.003% QD2 LEU 67 - HN VAL 94 11.87 +/- 2.37 0.633% * 0.0982% (0.27 0.02 0.02) = 0.002% HG2 LYS+ 117 - HN VAL 94 18.12 +/- 3.49 0.212% * 0.2285% (0.64 0.02 0.02) = 0.002% HG3 LYS+ 113 - HN VAL 105 12.60 +/- 2.52 0.703% * 0.0674% (0.19 0.02 0.02) = 0.002% HB ILE 101 - HN VAL 105 9.06 +/- 1.59 1.332% * 0.0301% (0.08 0.02 0.02) = 0.002% HG3 LYS+ 117 - HN VAL 94 18.04 +/- 3.53 0.216% * 0.1719% (0.48 0.02 0.02) = 0.001% HG2 LYS+ 117 - HN VAL 105 14.06 +/- 3.08 0.615% * 0.0570% (0.16 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN VAL 105 13.99 +/- 3.14 0.640% * 0.0429% (0.12 0.02 0.02) = 0.001% QB ALA 93 - HN VAL 105 8.07 +/- 1.67 1.603% * 0.0136% (0.04 0.02 0.02) = 0.001% QD2 LEU 67 - HN VAL 105 12.82 +/- 2.69 0.666% * 0.0245% (0.07 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.21, 8.22, 121.46 ppm): 2 diagonal assignments: * HN VAL 94 - HN VAL 94 (0.93) kept HN VAL 105 - HN VAL 105 (0.24) kept Peak 521 (4.34, 8.22, 121.46 ppm): 18 chemical-shift based assignments, quality = 0.959, support = 3.06, residual support = 18.0: * O HA VAL 94 - HN VAL 94 2.90 +/- 0.04 42.972% * 64.6093% (0.99 10.0 2.56 16.69) = 85.696% kept HA VAL 73 - HN VAL 94 6.24 +/- 3.82 17.749% * 19.4051% (0.95 1.0 6.26 28.36) = 10.631% kept HA ASN 89 - HN VAL 105 4.32 +/- 1.17 19.180% * 4.2587% (0.20 1.0 6.48 24.04) = 2.521% kept HA ASN 89 - HN VAL 94 8.09 +/- 1.46 2.868% * 8.2429% (0.80 1.0 3.13 12.25) = 0.730% kept HA VAL 73 - HN VAL 105 8.27 +/- 3.03 4.045% * 2.8075% (0.24 1.0 3.63 1.90) = 0.351% kept HA VAL 94 - HN VAL 105 8.14 +/- 2.43 4.849% * 0.4586% (0.25 1.0 0.57 1.54) = 0.069% HA PRO 112 - HN VAL 94 16.47 +/- 4.46 1.056% * 0.0242% (0.37 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN VAL 105 11.33 +/- 2.74 3.267% * 0.0061% (0.09 1.0 0.02 0.02) = 0.001% HB THR 61 - HN VAL 94 20.63 +/- 3.73 0.235% * 0.0640% (0.98 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 94 20.28 +/- 3.16 0.182% * 0.0366% (0.56 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 94 17.21 +/- 3.37 0.302% * 0.0220% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 105 13.00 +/- 3.03 1.055% * 0.0055% (0.08 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 94 15.25 +/- 2.73 0.431% * 0.0113% (0.17 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 105 17.45 +/- 3.95 0.444% * 0.0091% (0.14 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 19.54 +/- 2.94 0.190% * 0.0161% (0.25 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 20.32 +/- 3.65 0.173% * 0.0160% (0.24 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 16.82 +/- 3.77 0.444% * 0.0040% (0.06 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 14.26 +/- 2.70 0.558% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.55, 8.22, 121.46 ppm): 12 chemical-shift based assignments, quality = 0.293, support = 4.82, residual support = 22.8: HA ASN 89 - HN VAL 105 4.32 +/- 1.17 24.759% * 18.2708% (0.13 6.48 24.04) = 32.344% kept HA VAL 73 - HN VAL 94 6.24 +/- 3.82 18.883% * 23.7487% (0.18 6.26 28.36) = 32.063% kept HA LYS+ 72 - HN VAL 94 6.56 +/- 3.91 17.150% * 17.6836% (0.60 1.36 20.56) = 21.684% kept HA ASN 89 - HN VAL 94 8.09 +/- 1.46 4.705% * 35.3637% (0.52 3.13 12.25) = 11.896% kept HA VAL 73 - HN VAL 105 8.27 +/- 3.03 5.675% * 3.4360% (0.04 3.63 1.90) = 1.394% kept HA LYS+ 72 - HN VAL 105 9.11 +/- 3.91 9.395% * 0.4470% (0.15 0.14 0.02) = 0.300% kept HA THR 79 - HN VAL 94 15.10 +/- 3.80 6.588% * 0.3841% (0.89 0.02 0.02) = 0.181% kept HA LEU 17 - HN VAL 94 10.02 +/- 3.32 2.865% * 0.3715% (0.86 0.02 1.01) = 0.076% HA LEU 17 - HN VAL 105 9.18 +/- 3.34 5.724% * 0.0927% (0.21 0.02 0.02) = 0.038% HA LYS+ 78 - HN VAL 94 15.13 +/- 3.55 2.163% * 0.0848% (0.20 0.02 0.02) = 0.013% HA THR 79 - HN VAL 105 13.94 +/- 3.55 1.300% * 0.0959% (0.22 0.02 0.02) = 0.009% HA LYS+ 78 - HN VAL 105 14.80 +/- 3.58 0.794% * 0.0212% (0.05 0.02 0.02) = 0.001% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 523 (2.88, 8.22, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.598, support = 0.02, residual support = 0.02: HB2 HIS+ 98 - HN VAL 94 12.13 +/- 1.85 39.228% * 38.9000% (0.68 0.02 0.02) = 59.140% kept HA1 GLY 58 - HN VAL 94 20.21 +/- 5.51 14.428% * 41.1223% (0.72 0.02 0.02) = 22.994% kept HB2 HIS+ 98 - HN VAL 105 14.15 +/- 2.34 26.688% * 9.7115% (0.17 0.02 0.02) = 10.045% kept HA1 GLY 58 - HN VAL 105 18.80 +/- 6.08 19.656% * 10.2663% (0.18 0.02 0.02) = 7.820% kept Distance limit 5.50 A violated in 18 structures by 5.03 A, eliminated. Peak unassigned. Peak 524 (1.76, 8.22, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.986, support = 2.55, residual support = 16.6: * O HB VAL 94 - HN VAL 94 3.06 +/- 0.54 59.906% * 97.3704% (0.99 10.0 2.56 16.69) = 99.694% kept HB3 GLU- 18 - HN VAL 94 9.37 +/- 2.91 6.123% * 1.5140% (0.52 1.0 0.59 4.62) = 0.158% kept HB VAL 94 - HN VAL 105 7.54 +/- 2.19 10.461% * 0.6911% (0.25 1.0 0.57 1.54) = 0.124% kept HG2 PRO 31 - HN VAL 94 12.24 +/- 3.49 6.350% * 0.1657% (0.15 1.0 0.22 0.02) = 0.018% HB2 ARG+ 84 - HN VAL 94 13.80 +/- 2.71 1.548% * 0.0954% (0.97 1.0 0.02 0.02) = 0.003% HB2 ARG+ 84 - HN VAL 105 10.08 +/- 2.92 4.292% * 0.0238% (0.24 1.0 0.02 0.02) = 0.002% HB3 GLU- 18 - HN VAL 105 9.57 +/- 2.72 3.762% * 0.0128% (0.13 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN VAL 105 10.73 +/- 2.29 3.551% * 0.0043% (0.04 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 94 15.76 +/- 2.96 0.828% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 94 23.41 +/- 4.37 0.243% * 0.0512% (0.52 1.0 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 94 19.82 +/- 4.07 0.343% * 0.0301% (0.31 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 105 13.33 +/- 3.14 1.465% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 105 20.24 +/- 4.63 0.419% * 0.0128% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 105 17.80 +/- 5.50 0.707% * 0.0075% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 525 (8.81, 8.82, 121.40 ppm): 1 diagonal assignment: * HN LYS+ 32 - HN LYS+ 32 (0.89) kept Peak 526 (4.96, 8.82, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 527 (1.98, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 0.02, residual support = 0.02: HG3 PRO 104 - HN LYS+ 32 12.10 +/- 3.42 28.596% * 27.4331% (0.92 0.02 0.02) = 51.230% kept HB2 LYS+ 108 - HN LYS+ 32 21.35 +/- 4.20 7.185% * 26.6520% (0.89 0.02 0.02) = 12.506% kept HB VAL 122 - HN LYS+ 32 20.74 +/- 6.99 12.539% * 12.2174% (0.41 0.02 0.02) = 10.004% kept HG3 PRO 116 - HN LYS+ 32 15.20 +/- 3.08 15.557% * 9.1724% (0.31 0.02 0.02) = 9.319% kept HG2 PRO 86 - HN LYS+ 32 15.05 +/- 3.29 15.138% * 6.6163% (0.22 0.02 0.02) = 6.541% kept HB3 GLU- 109 - HN LYS+ 32 20.95 +/- 4.22 7.214% * 13.3235% (0.45 0.02 0.02) = 6.277% kept HB VAL 105 - HN LYS+ 32 15.73 +/- 3.71 13.771% * 4.5853% (0.15 0.02 0.02) = 4.124% kept Distance limit 4.78 A violated in 18 structures by 5.36 A, eliminated. Peak unassigned. Peak 528 (1.58, 8.82, 121.40 ppm): 10 chemical-shift based assignments, quality = 0.743, support = 2.8, residual support = 42.2: * O HB3 LYS+ 32 - HN LYS+ 32 3.12 +/- 0.46 36.453% * 91.3955% (0.76 10.0 2.82 42.49) = 95.783% kept HD3 LYS+ 32 - HN LYS+ 32 3.86 +/- 1.35 29.745% * 4.2754% (0.28 1.0 2.57 42.49) = 3.656% kept HG LEU 17 - HN LYS+ 32 9.50 +/- 2.94 4.331% * 3.8902% (0.86 1.0 0.75 0.30) = 0.484% kept HB ILE 19 - HN LYS+ 32 6.04 +/- 1.68 13.515% * 0.1073% (0.89 1.0 0.02 0.02) = 0.042% HG3 LYS+ 60 - HN LYS+ 32 14.60 +/- 5.29 7.838% * 0.1104% (0.92 1.0 0.02 0.02) = 0.025% HD3 LYS+ 60 - HN LYS+ 32 13.97 +/- 4.63 1.518% * 0.0958% (0.80 1.0 0.02 0.02) = 0.004% HB3 LEU 17 - HN LYS+ 32 9.58 +/- 2.99 3.745% * 0.0237% (0.20 1.0 0.02 0.30) = 0.003% HG13 ILE 29 - HN LYS+ 32 9.80 +/- 1.00 1.510% * 0.0333% (0.28 1.0 0.02 0.02) = 0.001% HB3 LEU 90 - HN LYS+ 32 14.29 +/- 4.18 0.959% * 0.0449% (0.37 1.0 0.02 0.02) = 0.001% QG2 THR 24 - HN LYS+ 32 15.51 +/- 1.88 0.386% * 0.0237% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.46, 8.82, 121.40 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 3.67, residual support = 42.4: * O HA LYS+ 32 - HN LYS+ 32 2.86 +/- 0.09 78.893% * 96.2910% (0.96 10.0 3.68 42.49) = 99.872% kept HA ASN 89 - HN LYS+ 32 12.34 +/- 3.60 2.719% * 3.0294% (0.65 1.0 0.93 0.02) = 0.108% kept HA ALA 103 - HN LYS+ 32 12.53 +/- 3.63 4.936% * 0.0944% (0.94 1.0 0.02 0.02) = 0.006% HA ILE 101 - HN LYS+ 32 12.65 +/- 2.95 3.075% * 0.0996% (0.99 1.0 0.02 0.02) = 0.004% HA ILE 100 - HN LYS+ 32 11.81 +/- 2.61 1.910% * 0.0998% (1.00 1.0 0.02 0.02) = 0.003% HA GLU- 50 - HN LYS+ 32 12.96 +/- 3.12 1.504% * 0.0921% (0.92 1.0 0.02 0.02) = 0.002% HA VAL 99 - HN LYS+ 32 12.38 +/- 2.29 1.699% * 0.0799% (0.80 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN LYS+ 32 10.99 +/- 1.89 1.811% * 0.0638% (0.64 1.0 0.02 0.02) = 0.002% HA PRO 86 - HN LYS+ 32 16.20 +/- 3.39 0.684% * 0.0989% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN LYS+ 32 16.31 +/- 3.21 2.042% * 0.0222% (0.22 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN LYS+ 32 19.76 +/- 3.83 0.411% * 0.0135% (0.13 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 18.93 +/- 1.78 0.316% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 530 (4.73, 8.82, 121.40 ppm): 5 chemical-shift based assignments, quality = 0.721, support = 3.33, residual support = 9.33: * O HA PRO 31 - HN LYS+ 32 2.37 +/- 0.24 89.511% * 91.6203% (0.72 10.0 3.33 9.36) = 99.530% kept HA2 GLY 30 - HN LYS+ 32 6.06 +/- 0.66 5.543% * 6.4580% (0.41 1.0 2.49 3.16) = 0.434% kept HA ASN 89 - HN LYS+ 32 12.34 +/- 3.60 1.527% * 1.7889% (0.30 1.0 0.93 0.02) = 0.033% HA VAL 40 - HN LYS+ 32 9.52 +/- 2.09 2.862% * 0.0614% (0.48 1.0 0.02 0.02) = 0.002% HA MET 118 - HN LYS+ 32 18.57 +/- 4.91 0.557% * 0.0714% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 531 (8.99, 8.82, 121.40 ppm): 2 chemical-shift based assignments, quality = 0.339, support = 0.386, residual support = 0.235: HN LEU 17 - HN LYS+ 32 8.76 +/- 3.43 52.191% * 75.5568% (0.37 0.43 0.30) = 77.140% kept HN MET 97 - HN LYS+ 32 9.78 +/- 2.77 47.809% * 24.4432% (0.22 0.23 0.02) = 22.860% kept Distance limit 4.88 A violated in 14 structures by 2.13 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 532 (7.31, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.652, support = 2.59, residual support = 35.8: QD PHE 34 - HN LYS+ 32 4.20 +/- 0.84 24.775% * 56.1837% (0.86 2.83 35.82) = 53.678% kept * HZ PHE 34 - HN LYS+ 32 4.54 +/- 1.70 23.333% * 28.0222% (0.41 2.98 35.82) = 25.214% kept QE PHE 34 - HN LYS+ 32 3.47 +/- 1.18 37.405% * 14.5092% (0.41 1.54 35.82) = 20.929% kept HN VAL 47 - HN LYS+ 32 10.85 +/- 3.26 5.925% * 0.4227% (0.92 0.02 0.02) = 0.097% HN ILE 48 - HN LYS+ 32 10.67 +/- 2.52 6.708% * 0.2409% (0.52 0.02 0.65) = 0.062% HN ARG+ 84 - HN LYS+ 32 17.71 +/- 3.52 0.811% * 0.4331% (0.94 0.02 0.02) = 0.014% HZ2 TRP 51 - HN LYS+ 32 14.54 +/- 2.57 1.043% * 0.1882% (0.41 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 535 (0.94, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.433, support = 3.41, residual support = 8.0: * QG2 VAL 99 - HN VAL 99 2.93 +/- 0.79 48.787% * 41.8733% (0.39 3.58 8.89) = 67.946% kept HG LEU 74 - HN VAL 99 6.92 +/- 2.48 17.657% * 51.7340% (0.54 3.21 6.44) = 30.382% kept QG2 VAL 73 - HN VAL 99 8.88 +/- 2.67 12.353% * 3.3109% (0.36 0.31 0.02) = 1.360% kept HG12 ILE 68 - HN VAL 99 9.17 +/- 2.51 5.706% * 0.4307% (0.72 0.02 0.19) = 0.082% QG2 VAL 62 - HN VAL 99 13.72 +/- 4.18 3.872% * 0.4543% (0.76 0.02 0.02) = 0.059% QG2 ILE 29 - HN VAL 99 9.75 +/- 2.05 3.980% * 0.4307% (0.72 0.02 0.02) = 0.057% HG12 ILE 29 - HN VAL 99 11.09 +/- 1.92 2.500% * 0.4635% (0.77 0.02 0.02) = 0.039% QD1 LEU 17 - HN VAL 99 10.39 +/- 2.56 2.447% * 0.4543% (0.76 0.02 0.29) = 0.037% QG1 VAL 105 - HN VAL 99 13.22 +/- 2.55 1.889% * 0.4635% (0.77 0.02 0.02) = 0.029% HG3 LYS+ 63 - HN VAL 99 19.28 +/- 5.29 0.808% * 0.3846% (0.64 0.02 0.02) = 0.010% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 536 (2.16, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.432, support = 0.982, residual support = 0.857: HB3 GLU- 75 - HN VAL 99 6.73 +/- 3.42 29.468% * 23.0780% (0.42 0.86 0.35) = 44.308% kept HG2 GLN 102 - HN VAL 99 9.80 +/- 2.69 11.687% * 44.0770% (0.53 1.29 1.43) = 33.562% kept HG3 GLN 102 - HN VAL 99 10.08 +/- 2.87 11.547% * 20.4446% (0.31 1.03 1.43) = 15.381% kept HB2 ASP- 28 - HN VAL 99 8.80 +/- 2.99 18.127% * 2.4371% (0.18 0.21 0.02) = 2.878% kept HB2 ASP- 82 - HN VAL 99 13.16 +/- 4.81 9.686% * 3.2488% (0.50 0.10 0.02) = 2.050% kept HA1 GLY 58 - HN VAL 99 17.36 +/- 3.70 4.580% * 4.3059% (0.22 0.30 0.02) = 1.285% kept HG2 PRO 104 - HN VAL 99 11.95 +/- 1.99 3.105% * 1.0509% (0.82 0.02 0.02) = 0.213% kept HB3 LYS+ 78 - HN VAL 99 13.30 +/- 4.10 3.470% * 0.6859% (0.53 0.02 0.02) = 0.155% kept HB3 PRO 104 - HN VAL 99 12.21 +/- 2.21 3.068% * 0.4359% (0.34 0.02 0.02) = 0.087% HB VAL 47 - HN VAL 99 14.81 +/- 3.93 5.262% * 0.2360% (0.18 0.02 0.02) = 0.081% Reference assignment not found: HB VAL 99 - HN VAL 99 Distance limit 4.43 A violated in 0 structures by 0.33 A, kept. Peak 537 (4.92, 8.30, 121.53 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 3.2, residual support = 16.8: * O HA HIS+ 98 - HN VAL 99 2.59 +/- 0.27 93.357% * 92.7666% (0.80 10.0 3.21 16.82) = 99.754% kept HA GLN 102 - HN VAL 99 9.69 +/- 1.85 2.961% * 7.1319% (0.76 1.0 1.62 1.43) = 0.243% kept HA ALA 33 - HN VAL 99 13.14 +/- 3.45 2.723% * 0.0879% (0.76 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN VAL 99 12.50 +/- 1.53 0.958% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 538 (3.15, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.611, support = 3.34, residual support = 16.8: * HB3 HIS+ 98 - HN VAL 99 3.56 +/- 0.82 70.230% * 94.4658% (0.61 3.34 16.82) = 99.834% kept HA1 GLY 58 - HN VAL 99 17.36 +/- 3.70 1.014% * 2.5959% (0.19 0.30 0.02) = 0.040% HE3 LYS+ 72 - HN VAL 99 13.28 +/- 2.94 12.129% * 0.2056% (0.22 0.02 0.02) = 0.038% HB3 PHE 34 - HN VAL 99 13.36 +/- 3.37 4.393% * 0.4485% (0.49 0.02 0.02) = 0.030% HD3 ARG+ 84 - HN VAL 99 14.21 +/- 3.70 6.429% * 0.2282% (0.25 0.02 0.02) = 0.022% HD3 PRO 35 - HN VAL 99 15.79 +/- 3.48 1.982% * 0.7395% (0.80 0.02 0.02) = 0.022% HD2 ARG+ 53 - HN VAL 99 20.37 +/- 3.50 0.549% * 0.7136% (0.77 0.02 0.02) = 0.006% HE3 LYS+ 117 - HN VAL 99 18.84 +/- 5.04 1.060% * 0.2282% (0.25 0.02 0.02) = 0.004% HE3 LYS+ 81 - HN VAL 99 17.18 +/- 4.20 1.408% * 0.1463% (0.16 0.02 0.02) = 0.003% HE3 LYS+ 108 - HN VAL 99 23.00 +/- 4.16 0.806% * 0.2282% (0.25 0.02 0.02) = 0.003% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 539 (2.89, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.641, support = 3.47, residual support = 16.8: * HB2 HIS+ 98 - HN VAL 99 3.52 +/- 0.88 96.747% * 92.7319% (0.64 3.48 16.82) = 99.737% kept HA1 GLY 58 - HN VAL 99 17.36 +/- 3.70 3.253% * 7.2681% (0.58 0.30 0.02) = 0.263% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.66, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.317, support = 3.17, residual support = 8.05: O HB VAL 99 - HN VAL 99 2.84 +/- 0.55 70.332% * 61.7593% (0.28 10.0 3.18 8.89) = 89.999% kept HB3 MET 97 - HN VAL 99 6.13 +/- 1.09 14.971% * 24.7787% (0.66 1.0 3.42 0.55) = 7.686% kept HB3 ARG+ 22 - HN VAL 99 10.21 +/- 3.65 8.477% * 13.0684% (0.60 1.0 1.99 0.22) = 2.295% kept HB3 MET 126 - HN VAL 99 22.90 +/-10.41 3.444% * 0.1571% (0.71 1.0 0.02 0.02) = 0.011% HG3 ARG+ 84 - HN VAL 99 13.79 +/- 3.48 2.265% * 0.1747% (0.79 1.0 0.02 0.02) = 0.008% HD3 LYS+ 55 - HN VAL 99 19.49 +/- 4.20 0.511% * 0.0618% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 541 (0.58, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.417, support = 1.75, residual support = 4.66: QD1 ILE 101 - HN VAL 99 4.43 +/- 1.73 80.881% * 84.7107% (0.41 1.82 4.86) = 95.908% kept QD1 LEU 23 - HN VAL 99 10.41 +/- 2.29 19.119% * 15.2893% (0.69 0.19 0.02) = 4.092% kept Distance limit 5.50 A violated in 1 structures by 0.26 A, kept. Peak 542 (4.98, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.391, support = 0.02, residual support = 0.167: HA ILE 68 - HN VAL 99 9.91 +/- 2.52 66.588% * 75.0260% (0.43 0.02 0.19) = 85.688% kept HA PHE 34 - HN VAL 99 14.69 +/- 3.22 33.412% * 24.9740% (0.14 0.02 0.02) = 14.312% kept Distance limit 4.54 A violated in 18 structures by 4.82 A, eliminated. Peak unassigned. Peak 543 (4.76, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.35, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (8.08, 8.09, 121.23 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.86) kept Peak 546 (1.61, 8.09, 121.23 ppm): 10 chemical-shift based assignments, quality = 0.87, support = 4.89, residual support = 16.1: HG2 LYS+ 110 - HN LYS+ 110 3.95 +/- 0.95 49.276% * 47.9452% (0.87 4.75 16.12) = 52.511% kept HG3 LYS+ 110 - HN LYS+ 110 4.20 +/- 0.81 41.828% * 51.0546% (0.87 5.05 16.12) = 47.465% kept HB3 LEU 17 - HN LYS+ 110 15.07 +/- 3.60 1.557% * 0.1952% (0.84 0.02 0.02) = 0.007% HG3 LYS+ 78 - HN LYS+ 110 18.58 +/- 4.99 1.020% * 0.1620% (0.70 0.02 0.02) = 0.004% HG12 ILE 101 - HN LYS+ 110 15.67 +/- 2.93 1.368% * 0.0985% (0.42 0.02 0.02) = 0.003% HG LEU 23 - HN LYS+ 110 16.31 +/- 5.18 1.561% * 0.0832% (0.36 0.02 0.02) = 0.003% HD3 LYS+ 32 - HN LYS+ 110 21.71 +/- 3.99 0.545% * 0.1814% (0.78 0.02 0.02) = 0.002% HB ILE 100 - HN LYS+ 110 17.32 +/- 2.71 0.988% * 0.0985% (0.42 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN LYS+ 110 21.20 +/- 4.62 1.102% * 0.0832% (0.36 0.02 0.02) = 0.002% HB2 LEU 67 - HN LYS+ 110 20.91 +/- 4.15 0.756% * 0.0985% (0.42 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.07, 8.08, 121.15 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.68) kept Peak 548 (2.21, 8.08, 121.15 ppm): 13 chemical-shift based assignments, quality = 0.927, support = 3.25, residual support = 12.9: HG3 GLU- 109 - HN LYS+ 110 4.13 +/- 0.73 56.833% * 82.1289% (0.93 3.29 13.15) = 98.350% kept HG3 MET 118 - HN LYS+ 110 15.03 +/- 3.58 4.503% * 14.0972% (0.64 0.83 0.12) = 1.337% kept HB2 LYS+ 113 - HN LYS+ 110 8.76 +/- 2.01 17.735% * 0.4228% (0.79 0.02 0.02) = 0.158% kept HG3 GLU- 107 - HN LYS+ 110 9.21 +/- 1.55 6.639% * 0.4410% (0.82 0.02 0.02) = 0.062% HG3 GLU- 18 - HN LYS+ 110 15.24 +/- 3.52 2.333% * 0.4228% (0.79 0.02 0.02) = 0.021% HG3 GLU- 54 - HN LYS+ 110 21.12 +/- 7.61 1.820% * 0.4874% (0.91 0.02 0.02) = 0.019% HG3 MET 126 - HN LYS+ 110 23.68 +/- 7.04 1.496% * 0.5175% (0.97 0.02 0.02) = 0.016% HG2 MET 126 - HN LYS+ 110 23.75 +/- 7.04 1.682% * 0.3202% (0.60 0.02 0.02) = 0.011% HA1 GLY 58 - HN LYS+ 110 21.25 +/- 6.39 1.777% * 0.1822% (0.34 0.02 0.02) = 0.007% HB2 GLU- 50 - HN LYS+ 110 21.11 +/- 5.59 0.641% * 0.4580% (0.86 0.02 0.02) = 0.006% HB3 PRO 104 - HN LYS+ 110 12.50 +/- 1.89 2.666% * 0.0815% (0.15 0.02 0.02) = 0.005% HG3 GLU- 75 - HN LYS+ 110 17.32 +/- 3.65 1.301% * 0.1630% (0.30 0.02 0.02) = 0.004% HB3 PRO 52 - HN LYS+ 110 22.56 +/- 6.30 0.575% * 0.2778% (0.52 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.22, 8.08, 121.15 ppm): 14 chemical-shift based assignments, quality = 0.872, support = 2.7, residual support = 14.9: O HA LYS+ 110 - HN LYS+ 110 2.73 +/- 0.26 45.180% * 56.2357% (0.99 10.0 2.25 16.12) = 57.792% kept O HA GLU- 109 - HN LYS+ 110 2.74 +/- 0.36 45.324% * 40.8355% (0.72 10.0 3.31 13.15) = 42.100% kept HA ASN 89 - HN LYS+ 110 11.41 +/- 2.90 1.765% * 2.5958% (0.92 1.0 0.99 0.33) = 0.104% kept HA LYS+ 108 - HN LYS+ 110 6.24 +/- 0.44 4.070% * 0.0125% (0.22 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN LYS+ 110 14.84 +/- 5.55 1.486% * 0.0252% (0.44 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN LYS+ 110 20.83 +/- 6.89 0.444% * 0.0386% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 110 15.36 +/- 2.79 0.347% * 0.0450% (0.79 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 22.63 +/- 5.18 0.164% * 0.0561% (0.98 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 110 16.04 +/- 3.02 0.476% * 0.0193% (0.34 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 21.78 +/- 5.02 0.197% * 0.0430% (0.75 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 24.49 +/- 3.21 0.074% * 0.0561% (0.98 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 110 22.82 +/- 7.04 0.266% * 0.0140% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 21.81 +/- 3.67 0.121% * 0.0106% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 25.88 +/- 5.54 0.085% * 0.0125% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 550 (1.61, 8.08, 121.15 ppm): 10 chemical-shift based assignments, quality = 0.985, support = 4.89, residual support = 16.1: HG2 LYS+ 110 - HN LYS+ 110 3.95 +/- 0.95 49.276% * 48.0448% (0.99 4.75 16.12) = 52.621% kept HG3 LYS+ 110 - HN LYS+ 110 4.20 +/- 0.81 41.828% * 50.9338% (0.98 5.05 16.12) = 47.354% kept HB3 LEU 17 - HN LYS+ 110 15.07 +/- 3.60 1.557% * 0.1913% (0.93 0.02 0.02) = 0.007% HG3 LYS+ 78 - HN LYS+ 110 18.58 +/- 4.99 1.020% * 0.1689% (0.82 0.02 0.02) = 0.004% HG12 ILE 101 - HN LYS+ 110 15.67 +/- 2.93 1.368% * 0.1064% (0.52 0.02 0.02) = 0.003% HG LEU 23 - HN LYS+ 110 16.31 +/- 5.18 1.561% * 0.0907% (0.44 0.02 0.02) = 0.003% HB ILE 100 - HN LYS+ 110 17.32 +/- 2.71 0.988% * 0.1064% (0.52 0.02 0.02) = 0.002% HD3 LYS+ 32 - HN LYS+ 110 21.71 +/- 3.99 0.545% * 0.1754% (0.86 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN LYS+ 110 21.20 +/- 4.62 1.102% * 0.0759% (0.37 0.02 0.02) = 0.002% HB2 LEU 67 - HN LYS+ 110 20.91 +/- 4.15 0.756% * 0.1064% (0.52 0.02 0.02) = 0.002% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.75, 8.08, 121.15 ppm): 6 chemical-shift based assignments, quality = 0.311, support = 0.93, residual support = 0.315: HA ASN 89 - HN LYS+ 110 11.41 +/- 2.90 31.492% * 84.8415% (0.28 0.99 0.33) = 93.808% kept HA MET 118 - HN LYS+ 110 14.88 +/- 3.28 16.291% * 5.9382% (0.98 0.02 0.12) = 3.396% kept HA VAL 40 - HN LYS+ 110 23.47 +/- 3.20 4.561% * 5.9912% (0.99 0.02 0.02) = 0.959% kept HA ASP- 115 - HN LYS+ 110 13.55 +/- 2.86 15.832% * 1.4939% (0.25 0.02 0.02) = 0.830% kept HA PRO 116 - HN LYS+ 110 12.09 +/- 3.50 24.893% * 0.9244% (0.15 0.02 0.02) = 0.808% kept HA PRO 31 - HN LYS+ 110 19.44 +/- 3.66 6.930% * 0.8108% (0.13 0.02 0.02) = 0.197% kept Distance limit 5.50 A violated in 15 structures by 3.40 A, eliminated. Peak unassigned. Peak 552 (4.45, 8.30, 121.27 ppm): 11 chemical-shift based assignments, quality = 0.553, support = 3.37, residual support = 8.9: * O HA VAL 99 - HN VAL 99 2.86 +/- 0.09 68.004% * 84.8649% (0.56 10.0 3.40 8.89) = 97.657% kept HA ILE 100 - HN VAL 99 5.23 +/- 0.34 11.782% * 8.6048% (0.44 1.0 2.53 11.68) = 1.715% kept HA ILE 101 - HN VAL 99 7.50 +/- 1.16 5.239% * 3.9254% (0.46 1.0 1.11 4.86) = 0.348% kept HA VAL 73 - HN VAL 99 9.63 +/- 2.70 7.215% * 2.2255% (0.39 1.0 0.75 0.02) = 0.272% kept HA GLU- 50 - HN VAL 99 15.79 +/- 3.11 2.424% * 0.0819% (0.54 1.0 0.02 0.02) = 0.003% HA ALA 103 - HN VAL 99 11.86 +/- 2.20 1.448% * 0.0515% (0.34 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN VAL 99 12.46 +/- 2.58 1.301% * 0.0549% (0.36 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 99 12.50 +/- 1.53 0.984% * 0.0566% (0.37 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN VAL 99 15.21 +/- 2.03 0.604% * 0.0616% (0.40 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN VAL 99 18.87 +/- 3.63 0.538% * 0.0349% (0.23 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 99 16.50 +/- 2.90 0.460% * 0.0380% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 553 (8.30, 8.30, 121.27 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.42) kept Peak 554 (2.02, 8.22, 121.12 ppm): 30 chemical-shift based assignments, quality = 0.798, support = 3.45, residual support = 20.0: * O HB VAL 105 - HN VAL 105 2.94 +/- 0.50 38.508% * 96.4169% (0.80 10.0 3.47 20.12) = 99.552% kept HB2 GLU- 18 - HN VAL 94 9.14 +/- 2.84 5.349% * 1.5047% (0.17 1.0 1.50 4.62) = 0.216% kept HG3 PRO 86 - HN VAL 105 7.32 +/- 2.23 9.602% * 0.6357% (0.28 1.0 0.38 0.02) = 0.164% kept HB3 PRO 112 - HN VAL 105 11.00 +/- 3.32 3.483% * 0.1201% (1.00 1.0 0.02 0.02) = 0.011% HG2 PRO 86 - HN VAL 105 7.79 +/- 2.27 3.855% * 0.0827% (0.69 1.0 0.02 0.02) = 0.009% HB3 LYS+ 110 - HN VAL 105 9.68 +/- 3.02 4.997% * 0.0586% (0.49 1.0 0.02 0.02) = 0.008% HB2 GLU- 18 - HN VAL 105 9.50 +/- 2.81 2.350% * 0.1044% (0.87 1.0 0.02 0.02) = 0.007% HG2 PRO 116 - HN VAL 105 10.22 +/- 2.29 1.989% * 0.1193% (0.99 1.0 0.02 0.02) = 0.006% HB2 PRO 112 - HN VAL 105 11.21 +/- 3.08 1.963% * 0.1201% (1.00 1.0 0.02 0.02) = 0.006% HB3 GLU- 107 - HN VAL 105 8.08 +/- 1.32 2.823% * 0.0779% (0.65 1.0 0.02 0.02) = 0.006% HB3 PRO 31 - HN VAL 94 11.91 +/- 3.45 5.300% * 0.0224% (0.19 1.0 0.02 0.02) = 0.003% HB3 PRO 31 - HN VAL 105 13.39 +/- 3.24 0.669% * 0.1162% (0.97 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN VAL 105 10.81 +/- 2.51 1.404% * 0.0491% (0.41 1.0 0.02 0.02) = 0.002% HB VAL 105 - HN VAL 94 9.16 +/- 2.65 3.016% * 0.0185% (0.15 1.0 0.02 1.54) = 0.001% HB3 GLU- 75 - HN VAL 94 10.44 +/- 3.34 5.564% * 0.0094% (0.08 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HN VAL 94 16.05 +/- 4.72 2.207% * 0.0231% (0.19 1.0 0.02 0.02) = 0.001% HB3 PRO 112 - HN VAL 94 15.81 +/- 4.81 1.351% * 0.0231% (0.19 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN VAL 105 18.60 +/- 4.02 0.318% * 0.0964% (0.80 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN VAL 105 18.29 +/- 2.66 0.219% * 0.1162% (0.97 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN VAL 94 13.99 +/- 2.94 1.187% * 0.0150% (0.12 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 105 21.93 +/- 3.58 0.138% * 0.1112% (0.92 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN VAL 94 12.52 +/- 2.95 0.893% * 0.0159% (0.13 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 94 15.00 +/- 2.86 0.448% * 0.0230% (0.19 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 94 15.76 +/- 4.44 0.616% * 0.0113% (0.09 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 105 21.11 +/- 2.84 0.194% * 0.0335% (0.28 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN VAL 94 17.28 +/- 2.96 0.237% * 0.0224% (0.19 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 94 12.14 +/- 2.40 0.802% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 94 18.24 +/- 3.06 0.233% * 0.0185% (0.15 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 94 21.66 +/- 3.67 0.130% * 0.0214% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 94 21.16 +/- 3.44 0.153% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.38, 8.22, 121.12 ppm): 22 chemical-shift based assignments, quality = 0.713, support = 5.63, residual support = 19.9: * HA ASN 89 - HN VAL 105 4.32 +/- 1.17 31.360% * 39.2784% (0.76 6.48 24.04) = 62.489% kept HA SER 88 - HN VAL 105 6.89 +/- 2.25 13.585% * 17.9072% (0.80 2.81 8.16) = 12.341% kept HA VAL 73 - HN VAL 94 6.24 +/- 3.82 25.571% * 9.4951% (0.19 6.26 28.36) = 12.318% kept HA VAL 73 - HN VAL 105 8.27 +/- 3.03 7.965% * 28.6055% (0.99 3.63 1.90) = 11.559% kept HA ASN 89 - HN VAL 94 8.09 +/- 1.46 6.745% * 3.6510% (0.15 3.13 12.25) = 1.249% kept HA TRP 51 - HN VAL 105 18.42 +/- 4.68 0.956% * 0.1591% (1.00 0.02 0.02) = 0.008% HA LYS+ 117 - HN VAL 105 13.00 +/- 3.03 2.517% * 0.0544% (0.34 0.02 0.02) = 0.007% HA ASN 57 - HN VAL 105 21.01 +/- 6.18 0.876% * 0.1508% (0.95 0.02 0.02) = 0.007% HA LYS+ 60 - HN VAL 105 20.04 +/- 5.75 0.506% * 0.1383% (0.87 0.02 0.02) = 0.004% HA ALA 37 - HN VAL 105 20.06 +/- 3.73 0.361% * 0.1472% (0.92 0.02 0.02) = 0.003% HA THR 38 - HN VAL 105 18.94 +/- 3.44 0.427% * 0.1218% (0.76 0.02 0.02) = 0.003% HA2 GLY 26 - HN VAL 105 16.82 +/- 3.77 0.717% * 0.0715% (0.45 0.02 0.02) = 0.003% HA ALA 37 - HN VAL 94 16.75 +/- 4.26 1.573% * 0.0283% (0.18 0.02 0.02) = 0.002% HA SER 88 - HN VAL 94 11.38 +/- 1.33 1.693% * 0.0246% (0.15 0.02 0.02) = 0.002% HA THR 38 - HN VAL 94 15.93 +/- 4.49 1.515% * 0.0234% (0.15 0.02 0.02) = 0.002% HA LYS+ 60 - HN VAL 94 20.46 +/- 5.28 1.071% * 0.0266% (0.17 0.02 0.02) = 0.001% HA1 GLY 26 - HN VAL 105 17.45 +/- 3.95 0.699% * 0.0279% (0.18 0.02 0.02) = 0.001% HA TRP 51 - HN VAL 94 21.12 +/- 3.74 0.305% * 0.0306% (0.19 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 94 22.70 +/- 5.29 0.283% * 0.0290% (0.18 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 94 17.21 +/- 3.37 0.613% * 0.0105% (0.07 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 19.54 +/- 2.94 0.342% * 0.0137% (0.09 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 94 20.28 +/- 3.16 0.320% * 0.0054% (0.03 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.13 A, kept. Peak 556 (0.89, 8.22, 121.12 ppm): 30 chemical-shift based assignments, quality = 0.871, support = 3.0, residual support = 18.3: * QG2 VAL 105 - HN VAL 105 2.47 +/- 0.76 39.330% * 50.7003% (0.92 3.05 20.12) = 88.068% kept HG LEU 74 - HN VAL 105 8.89 +/- 2.98 7.093% * 29.8731% (0.54 3.07 3.47) = 9.359% kept QG2 VAL 73 - HN VAL 105 7.17 +/- 2.74 8.178% * 2.4275% (0.22 0.61 1.90) = 0.877% kept QG2 VAL 73 - HN VAL 94 6.37 +/- 2.82 10.560% * 1.6025% (0.04 2.08 28.36) = 0.747% kept QG2 VAL 87 - HN VAL 105 8.48 +/- 1.56 1.486% * 8.7995% (0.80 0.61 0.14) = 0.578% kept HG LEU 74 - HN VAL 94 9.15 +/- 2.50 1.507% * 3.4259% (0.10 1.83 4.09) = 0.228% kept QG1 VAL 80 - HN VAL 105 10.38 +/- 3.07 1.974% * 0.3471% (0.97 0.02 0.02) = 0.030% QG2 VAL 105 - HN VAL 94 7.68 +/- 2.06 10.042% * 0.0639% (0.18 0.02 1.54) = 0.028% HG13 ILE 68 - HN VAL 105 11.64 +/- 2.91 1.684% * 0.2749% (0.76 0.02 0.02) = 0.020% QG1 VAL 122 - HN VAL 105 12.84 +/- 4.83 0.610% * 0.3120% (0.87 0.02 0.02) = 0.008% QG1 VAL 40 - HN VAL 105 15.34 +/- 2.60 0.614% * 0.2327% (0.65 0.02 0.02) = 0.006% QD1 LEU 67 - HN VAL 105 13.74 +/- 2.82 0.440% * 0.3004% (0.84 0.02 0.02) = 0.006% QG2 VAL 125 - HN VAL 105 17.65 +/- 5.28 0.504% * 0.2471% (0.69 0.02 0.02) = 0.006% HG13 ILE 68 - HN VAL 94 9.93 +/- 3.50 2.087% * 0.0529% (0.15 0.02 0.02) = 0.005% QG1 VAL 122 - HN VAL 94 15.53 +/- 5.63 1.819% * 0.0600% (0.17 0.02 0.02) = 0.005% QG1 VAL 47 - HN VAL 105 15.39 +/- 2.50 0.328% * 0.3226% (0.90 0.02 0.02) = 0.005% QG2 ILE 100 - HN VAL 105 10.63 +/- 1.92 1.374% * 0.0555% (0.15 0.02 0.02) = 0.003% QG2 VAL 122 - HN VAL 105 12.81 +/- 4.58 0.560% * 0.1350% (0.38 0.02 0.02) = 0.003% QG2 VAL 47 - HN VAL 105 16.40 +/- 2.80 0.259% * 0.2612% (0.73 0.02 0.02) = 0.003% QG2 VAL 122 - HN VAL 94 15.62 +/- 5.66 2.189% * 0.0260% (0.07 0.02 0.02) = 0.003% QG1 VAL 80 - HN VAL 94 11.96 +/- 3.16 0.713% * 0.0668% (0.19 0.02 0.02) = 0.002% QG2 VAL 125 - HN VAL 94 20.03 +/- 6.66 0.816% * 0.0475% (0.13 0.02 0.02) = 0.002% QG2 VAL 99 - HN VAL 105 12.30 +/- 1.50 0.515% * 0.0712% (0.20 0.02 0.02) = 0.002% QG2 ILE 100 - HN VAL 94 11.30 +/- 2.83 2.911% * 0.0107% (0.03 0.02 0.02) = 0.001% QD1 LEU 67 - HN VAL 94 13.14 +/- 2.40 0.409% * 0.0578% (0.16 0.02 0.02) = 0.001% QG2 VAL 87 - HN VAL 94 12.24 +/- 1.63 0.421% * 0.0554% (0.15 0.02 0.02) = 0.001% QG1 VAL 40 - HN VAL 94 13.22 +/- 2.75 0.480% * 0.0448% (0.12 0.02 0.37) = 0.001% QG1 VAL 47 - HN VAL 94 15.61 +/- 3.03 0.290% * 0.0621% (0.17 0.02 0.02) = 0.001% QG2 VAL 47 - HN VAL 94 16.55 +/- 3.41 0.263% * 0.0502% (0.14 0.02 0.02) = 0.001% QG2 VAL 99 - HN VAL 94 11.59 +/- 1.75 0.541% * 0.0137% (0.04 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 557 (8.21, 8.22, 121.12 ppm): 2 diagonal assignments: * HN VAL 105 - HN VAL 105 (0.92) kept HN VAL 94 - HN VAL 94 (0.17) kept Peak 558 (2.16, 8.22, 121.12 ppm): 20 chemical-shift based assignments, quality = 0.612, support = 3.09, residual support = 8.03: * O HB3 PRO 104 - HN VAL 105 3.84 +/- 0.85 24.511% * 73.7855% (0.49 10.0 3.07 8.05) = 75.296% kept HG2 PRO 104 - HN VAL 105 4.08 +/- 1.20 24.186% * 24.2980% (1.00 1.0 3.21 8.05) = 24.467% kept HG2 GLN 102 - HN VAL 105 8.82 +/- 1.07 3.090% * 1.3696% (0.73 1.0 0.25 0.02) = 0.176% kept HG2 PRO 104 - HN VAL 94 7.18 +/- 2.15 7.318% * 0.0292% (0.19 1.0 0.02 2.28) = 0.009% HB2 ASP- 82 - HN VAL 105 11.98 +/- 2.71 1.848% * 0.1041% (0.69 1.0 0.02 0.02) = 0.008% HG3 GLN 102 - HN VAL 105 8.65 +/- 1.34 3.875% * 0.0468% (0.31 1.0 0.02 0.02) = 0.008% HB3 LYS+ 78 - HN VAL 105 14.18 +/- 3.71 2.069% * 0.0858% (0.57 1.0 0.02 0.02) = 0.007% HB3 PRO 104 - HN VAL 94 6.89 +/- 2.76 11.271% * 0.0142% (0.09 1.0 0.02 2.28) = 0.007% HB3 GLU- 75 - HN VAL 105 10.81 +/- 2.51 1.961% * 0.0738% (0.49 1.0 0.02 0.02) = 0.006% HB2 ASP- 28 - HN VAL 105 14.16 +/- 4.00 4.828% * 0.0265% (0.18 1.0 0.02 0.02) = 0.005% HB3 GLU- 75 - HN VAL 94 10.44 +/- 3.34 6.277% * 0.0142% (0.09 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HN VAL 105 18.80 +/- 6.08 1.906% * 0.0410% (0.27 1.0 0.02 0.02) = 0.003% HG2 GLN 102 - HN VAL 94 12.23 +/- 2.46 1.486% * 0.0212% (0.14 1.0 0.02 0.02) = 0.001% HB2 ASP- 82 - HN VAL 94 13.78 +/- 3.09 1.404% * 0.0200% (0.13 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN VAL 94 14.76 +/- 3.70 0.880% * 0.0165% (0.11 1.0 0.02 0.02) = 0.001% HG3 GLN 102 - HN VAL 94 12.40 +/- 2.38 1.405% * 0.0090% (0.06 1.0 0.02 0.02) = 0.001% HB VAL 47 - HN VAL 105 19.01 +/- 3.17 0.255% * 0.0265% (0.18 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 94 20.21 +/- 5.51 0.511% * 0.0079% (0.05 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 94 15.55 +/- 3.24 0.645% * 0.0051% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 94 19.17 +/- 4.05 0.274% * 0.0051% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.37, 8.22, 121.12 ppm): 22 chemical-shift based assignments, quality = 0.409, support = 2.25, residual support = 3.03: HG LEU 74 - HN VAL 105 8.89 +/- 2.98 7.018% * 58.1388% (0.51 3.07 3.47) = 53.726% kept QB ALA 91 - HN VAL 94 4.73 +/- 0.76 18.437% * 10.8374% (0.16 1.82 3.60) = 26.310% kept QB ALA 91 - HN VAL 105 4.98 +/- 1.99 21.755% * 3.0072% (0.84 0.10 0.02) = 8.615% kept HG LEU 74 - HN VAL 94 9.15 +/- 2.50 4.034% * 6.6674% (0.10 1.83 4.09) = 3.542% kept HG13 ILE 19 - HN VAL 94 10.40 +/- 2.71 5.726% * 2.5042% (0.12 0.58 0.25) = 1.888% kept HB3 LYS+ 20 - HN VAL 94 12.22 +/- 2.81 2.291% * 6.0357% (0.19 0.85 1.49) = 1.821% kept HB2 LYS+ 20 - HN VAL 94 11.78 +/- 2.73 2.335% * 4.8888% (0.15 0.85 1.49) = 1.503% kept HB2 LEU 17 - HN VAL 94 10.03 +/- 3.87 6.561% * 0.7566% (0.03 0.69 1.01) = 0.654% kept HG3 LYS+ 20 - HN VAL 94 13.06 +/- 2.95 1.811% * 1.4319% (0.07 0.59 1.49) = 0.341% kept HB3 LYS+ 20 - HN VAL 105 12.06 +/- 2.94 3.218% * 0.7361% (0.99 0.02 0.02) = 0.312% kept HG2 LYS+ 78 - HN VAL 105 14.54 +/- 3.88 3.048% * 0.7280% (0.98 0.02 0.02) = 0.292% kept HD3 LYS+ 20 - HN VAL 94 13.03 +/- 2.76 1.804% * 1.1671% (0.05 0.59 1.49) = 0.277% kept HB2 LYS+ 20 - HN VAL 105 11.64 +/- 2.66 2.840% * 0.5947% (0.80 0.02 0.02) = 0.222% kept HB2 LEU 17 - HN VAL 105 9.21 +/- 3.67 9.227% * 0.1146% (0.15 0.02 0.02) = 0.139% kept HG13 ILE 19 - HN VAL 105 12.09 +/- 2.62 1.496% * 0.4505% (0.61 0.02 0.02) = 0.089% HG3 LYS+ 20 - HN VAL 105 12.40 +/- 2.78 1.995% * 0.2533% (0.34 0.02 0.02) = 0.067% HD3 LYS+ 20 - HN VAL 105 12.44 +/- 2.81 1.931% * 0.2065% (0.28 0.02 0.02) = 0.053% QG2 THR 39 - HN VAL 105 16.82 +/- 3.11 0.608% * 0.6443% (0.87 0.02 0.02) = 0.052% HG3 ARG+ 22 - HN VAL 105 15.42 +/- 2.57 0.687% * 0.4805% (0.65 0.02 0.02) = 0.043% HG2 LYS+ 78 - HN VAL 94 15.49 +/- 3.46 1.721% * 0.1400% (0.19 0.02 0.02) = 0.032% QG2 THR 39 - HN VAL 94 14.79 +/- 3.32 1.020% * 0.1239% (0.17 0.02 0.02) = 0.017% HG3 ARG+ 22 - HN VAL 94 17.63 +/- 2.30 0.438% * 0.0924% (0.12 0.02 0.02) = 0.005% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.10, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 0.996, support = 3.58, residual support = 20.6: * O HA VAL 105 - HN VAL 105 2.88 +/- 0.07 49.427% * 71.0809% (1.00 10.0 3.21 20.12) = 87.595% kept HA ASN 89 - HN VAL 105 4.32 +/- 1.17 20.600% * 22.9095% (0.99 1.0 6.48 24.04) = 11.767% kept HB THR 106 - HN VAL 105 6.47 +/- 0.72 5.103% * 3.5791% (0.69 1.0 1.47 18.28) = 0.455% kept HA ASN 89 - HN VAL 94 8.09 +/- 1.46 3.239% * 2.1295% (0.19 1.0 3.13 12.25) = 0.172% kept HA ALA 70 - HN VAL 105 13.37 +/- 4.57 3.214% * 0.0594% (0.84 1.0 0.02 0.02) = 0.005% HA ALA 70 - HN VAL 94 10.47 +/- 4.18 10.926% * 0.0114% (0.16 1.0 0.02 0.02) = 0.003% HA VAL 105 - HN VAL 94 9.34 +/- 2.73 3.253% * 0.0137% (0.19 1.0 0.02 1.54) = 0.001% HD2 PRO 59 - HN VAL 105 19.58 +/- 6.24 1.258% * 0.0124% (0.18 1.0 0.02 0.02) = 0.000% HA THR 46 - HN VAL 105 19.26 +/- 3.14 0.243% * 0.0637% (0.90 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 105 17.15 +/- 2.41 0.285% * 0.0463% (0.65 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 105 20.60 +/- 4.88 0.269% * 0.0402% (0.57 1.0 0.02 0.02) = 0.000% HB THR 106 - HN VAL 94 12.55 +/- 2.89 0.919% * 0.0094% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 94 16.38 +/- 2.81 0.335% * 0.0089% (0.13 1.0 0.02 0.02) = 0.000% HA THR 46 - HN VAL 94 19.53 +/- 2.99 0.191% * 0.0123% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 105 22.40 +/- 3.69 0.148% * 0.0110% (0.15 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 94 23.93 +/- 4.84 0.151% * 0.0077% (0.11 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 94 20.62 +/- 5.72 0.306% * 0.0024% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 94 22.61 +/- 3.92 0.130% * 0.0021% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 561 (4.20, 8.06, 121.15 ppm): 13 chemical-shift based assignments, quality = 0.443, support = 2.92, residual support = 14.2: O HA GLU- 109 - HN LYS+ 110 2.74 +/- 0.36 47.256% * 60.9839% (0.52 10.0 3.31 13.15) = 63.018% kept O HA LYS+ 110 - HN LYS+ 110 2.73 +/- 0.26 47.115% * 35.7760% (0.31 10.0 2.25 16.12) = 36.859% kept HA ASN 89 - HN LYS+ 110 11.41 +/- 2.90 1.845% * 2.9547% (0.51 1.0 0.99 0.33) = 0.119% kept HA ASP- 82 - HN LYS+ 110 14.84 +/- 5.55 1.552% * 0.0619% (0.53 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN LYS+ 110 16.04 +/- 3.02 0.497% * 0.0170% (0.15 1.0 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 110 23.56 +/- 6.59 0.240% * 0.0332% (0.28 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 22.63 +/- 5.18 0.172% * 0.0383% (0.33 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 110 15.36 +/- 2.79 0.362% * 0.0141% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 20.83 +/- 6.89 0.463% * 0.0098% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 25.88 +/- 5.54 0.089% * 0.0506% (0.43 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 21.78 +/- 5.02 0.206% * 0.0125% (0.11 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 24.49 +/- 3.21 0.077% * 0.0332% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 21.81 +/- 3.67 0.126% * 0.0148% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 562 (1.95, 8.06, 121.15 ppm): 13 chemical-shift based assignments, quality = 0.371, support = 3.22, residual support = 13.1: HB3 GLU- 109 - HN LYS+ 110 3.10 +/- 0.76 57.254% * 93.8782% (0.37 3.23 13.15) = 99.567% kept HG2 PRO 112 - HN LYS+ 110 6.81 +/- 2.17 24.991% * 0.6461% (0.41 0.02 0.02) = 0.299% kept HB2 PRO 116 - HN LYS+ 110 11.33 +/- 3.55 3.021% * 0.5807% (0.37 0.02 0.02) = 0.032% HG3 PRO 116 - HN LYS+ 110 11.13 +/- 2.97 2.263% * 0.7062% (0.45 0.02 0.02) = 0.030% HB3 GLU- 56 - HN LYS+ 110 22.55 +/- 7.35 6.851% * 0.1481% (0.09 0.02 0.02) = 0.019% HB VAL 122 - HN LYS+ 110 16.57 +/- 5.49 1.584% * 0.6139% (0.39 0.02 0.02) = 0.018% HB3 LYS+ 55 - HN LYS+ 110 21.52 +/- 6.20 0.872% * 0.8454% (0.54 0.02 0.02) = 0.014% HB2 GLU- 75 - HN LYS+ 110 17.40 +/- 3.26 0.449% * 0.7997% (0.51 0.02 0.02) = 0.007% HG3 PRO 31 - HN LYS+ 110 18.90 +/- 3.65 0.352% * 0.8435% (0.54 0.02 0.02) = 0.005% HG3 PRO 104 - HN LYS+ 110 12.71 +/- 2.32 0.944% * 0.1882% (0.12 0.02 0.02) = 0.003% HB ILE 29 - HN LYS+ 110 17.86 +/- 3.95 0.450% * 0.3476% (0.22 0.02 0.02) = 0.003% HB2 LEU 23 - HN LYS+ 110 16.47 +/- 5.33 0.776% * 0.1673% (0.11 0.02 0.02) = 0.002% HB3 PRO 35 - HN LYS+ 110 25.96 +/- 4.76 0.192% * 0.2351% (0.15 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.06, 8.06, 121.15 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.13) kept Peak 564 (0.82, 8.06, 121.15 ppm): 12 chemical-shift based assignments, quality = 0.475, support = 0.02, residual support = 0.0456: QD2 LEU 90 - HN LYS+ 110 10.12 +/- 3.76 17.727% * 11.7762% (0.49 0.02 0.14) = 20.679% kept HG3 LYS+ 113 - HN LYS+ 110 10.33 +/- 2.11 13.364% * 13.1017% (0.54 0.02 0.02) = 17.344% kept QG1 VAL 94 - HN LYS+ 110 11.80 +/- 3.47 12.563% * 13.0147% (0.54 0.02 0.02) = 16.197% kept HG2 LYS+ 113 - HN LYS+ 110 10.17 +/- 1.83 12.026% * 12.6722% (0.52 0.02 0.02) = 15.096% kept QD2 LEU 17 - HN LYS+ 110 12.57 +/- 3.07 10.188% * 12.6722% (0.52 0.02 0.02) = 12.789% kept QD1 ILE 29 - HN LYS+ 110 14.86 +/- 3.94 5.224% * 9.5350% (0.39 0.02 0.02) = 4.934% kept QB ALA 93 - HN LYS+ 110 13.90 +/- 3.86 8.027% * 5.8870% (0.24 0.02 0.02) = 4.681% kept QD2 LEU 67 - HN LYS+ 110 17.30 +/- 3.51 3.220% * 8.4944% (0.35 0.02 0.02) = 2.710% kept HG LEU 74 - HN LYS+ 110 15.42 +/- 2.77 4.015% * 4.5964% (0.19 0.02 0.02) = 1.828% kept HG2 LYS+ 117 - HN LYS+ 110 15.46 +/- 3.57 4.734% * 3.6509% (0.15 0.02 0.02) = 1.712% kept HG3 LYS+ 117 - HN LYS+ 110 15.41 +/- 3.56 5.073% * 2.2996% (0.09 0.02 0.02) = 1.156% kept QD1 ILE 100 - HN LYS+ 110 14.93 +/- 2.60 3.838% * 2.2996% (0.09 0.02 0.02) = 0.874% kept Distance limit 4.06 A violated in 15 structures by 2.58 A, eliminated. Peak unassigned. Peak 565 (4.00, 8.06, 121.15 ppm): 7 chemical-shift based assignments, quality = 0.534, support = 0.96, residual support = 0.321: HA ASN 89 - HN LYS+ 110 11.41 +/- 2.90 34.104% * 91.1319% (0.54 0.99 0.33) = 96.959% kept HA1 GLY 92 - HN LYS+ 110 14.30 +/- 3.93 19.894% * 1.4203% (0.41 0.02 0.02) = 0.881% kept HB THR 95 - HN LYS+ 110 18.38 +/- 5.76 16.899% * 1.4203% (0.41 0.02 0.02) = 0.749% kept HB3 SER 77 - HN LYS+ 110 18.21 +/- 3.60 12.217% * 1.7493% (0.51 0.02 0.02) = 0.667% kept HA LYS+ 44 - HN LYS+ 110 21.81 +/- 3.67 6.967% * 1.8503% (0.54 0.02 0.02) = 0.402% kept HB THR 39 - HN LYS+ 110 25.45 +/- 3.72 4.111% * 1.8543% (0.54 0.02 0.02) = 0.238% kept HB THR 38 - HN LYS+ 110 24.02 +/- 3.20 5.808% * 0.5736% (0.17 0.02 0.02) = 0.104% kept Distance limit 4.47 A violated in 19 structures by 5.04 A, eliminated. Peak unassigned. Peak 566 (1.70, 7.96, 121.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (4.75, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (0.90, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (7.31, 7.32, 121.07 ppm): 1 diagonal assignment: * HN ARG+ 84 - HN ARG+ 84 (0.94) kept Peak 571 (7.66, 7.32, 121.07 ppm): 1 chemical-shift based assignment, quality = 0.945, support = 3.94, residual support = 14.9: * T HN TYR 83 - HN ARG+ 84 3.05 +/- 0.56 100.000% *100.0000% (0.94 10.00 3.94 14.90) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.77, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.896, support = 4.36, residual support = 35.3: * O HB2 ARG+ 84 - HN ARG+ 84 2.98 +/- 0.44 77.684% * 99.5181% (0.90 10.0 4.36 35.35) = 99.986% kept HB VAL 94 - HN ARG+ 84 12.20 +/- 2.77 3.656% * 0.0889% (0.80 1.0 0.02 0.02) = 0.004% HB3 GLU- 18 - HN ARG+ 84 13.03 +/- 3.23 2.373% * 0.0995% (0.90 1.0 0.02 0.02) = 0.003% HB3 PRO 116 - HN ARG+ 84 10.54 +/- 2.21 3.454% * 0.0540% (0.49 1.0 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN ARG+ 84 12.52 +/- 4.25 6.034% * 0.0194% (0.17 1.0 0.02 2.19) = 0.002% HB2 LYS+ 117 - HN ARG+ 84 12.36 +/- 3.56 2.969% * 0.0194% (0.17 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN ARG+ 84 15.93 +/- 4.10 1.129% * 0.0497% (0.45 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN ARG+ 84 22.29 +/- 5.45 0.554% * 0.0995% (0.90 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN ARG+ 84 15.20 +/- 5.16 1.873% * 0.0171% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 25.18 +/- 4.64 0.275% * 0.0342% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.27, 7.32, 121.07 ppm): 15 chemical-shift based assignments, quality = 0.994, support = 3.88, residual support = 34.6: * O HA ARG+ 84 - HN ARG+ 84 2.75 +/- 0.11 62.347% * 81.0617% (1.00 10.0 3.94 35.35) = 97.507% kept HA SER 85 - HN ARG+ 84 5.39 +/- 0.25 8.613% * 7.9804% (0.98 1.0 2.01 11.86) = 1.326% kept HA THR 106 - HN ARG+ 84 11.28 +/- 5.10 15.006% * 3.0908% (0.57 1.0 1.35 0.47) = 0.895% kept HA ASN 89 - HN ARG+ 84 9.67 +/- 1.25 1.851% * 7.2566% (0.89 1.0 2.02 3.34) = 0.259% kept HA GLU- 75 - HN ARG+ 84 9.80 +/- 1.97 3.008% * 0.0703% (0.87 1.0 0.02 0.02) = 0.004% HA VAL 73 - HN ARG+ 84 11.33 +/- 2.54 2.655% * 0.0509% (0.63 1.0 0.02 0.02) = 0.003% HA2 GLY 114 - HN ARG+ 84 12.74 +/- 3.26 1.610% * 0.0426% (0.53 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN ARG+ 84 12.61 +/- 1.87 0.858% * 0.0782% (0.96 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN ARG+ 84 11.59 +/- 2.08 1.240% * 0.0333% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN ARG+ 84 22.09 +/- 5.72 0.449% * 0.0809% (1.00 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN ARG+ 84 14.48 +/- 5.02 1.267% * 0.0225% (0.28 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN ARG+ 84 22.85 +/- 5.67 0.309% * 0.0795% (0.98 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 22.11 +/- 5.41 0.232% * 0.0795% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ARG+ 84 24.01 +/- 6.26 0.219% * 0.0524% (0.65 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 22.72 +/- 6.54 0.335% * 0.0202% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.87, 7.32, 121.07 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 3.6, residual support = 35.3: * O HB3 ARG+ 84 - HN ARG+ 84 3.17 +/- 0.52 73.483% * 99.6230% (0.73 10.0 3.60 35.35) = 99.979% kept HB2 PRO 104 - HN ARG+ 84 9.30 +/- 2.31 6.242% * 0.0888% (0.65 1.0 0.02 0.02) = 0.008% HG3 LYS+ 120 - HN ARG+ 84 14.63 +/- 5.63 4.817% * 0.0942% (0.69 1.0 0.02 0.02) = 0.006% HG3 PRO 112 - HN ARG+ 84 12.20 +/- 4.67 8.561% * 0.0212% (0.15 1.0 0.02 0.27) = 0.002% HB3 LYS+ 72 - HN ARG+ 84 13.07 +/- 2.45 1.814% * 0.0832% (0.61 1.0 0.02 0.02) = 0.002% HG2 GLU- 18 - HN ARG+ 84 12.77 +/- 3.54 3.403% * 0.0342% (0.25 1.0 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN ARG+ 84 20.22 +/- 6.07 0.887% * 0.0342% (0.25 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN ARG+ 84 22.93 +/- 6.35 0.793% * 0.0212% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.66, 7.32, 121.07 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.19, residual support = 35.3: * HG3 ARG+ 84 - HN ARG+ 84 2.40 +/- 0.84 68.893% * 98.5368% (1.00 4.20 35.35) = 99.877% kept HB3 MET 126 - HN ARG+ 84 20.16 +/- 9.21 15.468% * 0.3409% (0.73 0.02 0.02) = 0.078% HB3 ARG+ 22 - HN ARG+ 84 15.54 +/- 4.06 2.734% * 0.4073% (0.87 0.02 0.02) = 0.016% HB3 MET 97 - HN ARG+ 84 14.55 +/- 3.80 2.226% * 0.4334% (0.92 0.02 0.02) = 0.014% HB VAL 99 - HN ARG+ 84 13.00 +/- 4.14 5.858% * 0.1045% (0.22 0.02 0.02) = 0.009% HG LEU 23 - HN ARG+ 84 15.56 +/- 5.02 4.348% * 0.0724% (0.15 0.02 0.02) = 0.005% HD3 LYS+ 55 - HN ARG+ 84 23.10 +/- 5.73 0.472% * 0.1045% (0.22 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 576 (4.65, 7.32, 121.07 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 4.01, residual support = 14.8: * O HA TYR 83 - HN ARG+ 84 3.06 +/- 0.46 86.769% * 88.7572% (0.34 10.0 4.02 14.90) = 99.460% kept HA ASN 89 - HN ARG+ 84 9.67 +/- 1.25 3.759% * 10.5401% (0.40 1.0 2.02 3.34) = 0.512% kept HA LYS+ 120 - HN ARG+ 84 14.26 +/- 5.46 7.732% * 0.2257% (0.87 1.0 0.02 0.02) = 0.023% HA LYS+ 20 - HN ARG+ 84 14.00 +/- 3.24 1.411% * 0.2596% (1.00 1.0 0.02 0.02) = 0.005% HA ASP- 36 - HN ARG+ 84 22.79 +/- 3.09 0.329% * 0.2173% (0.83 1.0 0.02 0.02) = 0.001% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 577 (3.68, 7.32, 121.07 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 1.04, residual support = 5.0: * HA LYS+ 81 - HN ARG+ 84 4.87 +/- 1.46 69.296% * 33.8334% (0.99 0.75 5.54) = 76.316% kept HA ASN 89 - HN ARG+ 84 9.67 +/- 1.25 11.176% * 63.5397% (0.69 2.02 3.34) = 23.114% kept HA SER 27 - HN ARG+ 84 16.69 +/- 5.66 16.255% * 0.9022% (0.99 0.02 0.02) = 0.477% kept HA ILE 48 - HN ARG+ 84 20.46 +/- 4.15 1.855% * 0.9083% (1.00 0.02 0.02) = 0.055% HD2 PRO 52 - HN ARG+ 84 22.22 +/- 5.10 1.418% * 0.8164% (0.90 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 578 (8.41, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (4.75, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 580 (2.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 581 (4.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (8.62, 8.63, 120.72 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (0.92) kept Peak 583 (4.27, 8.63, 120.72 ppm): 16 chemical-shift based assignments, quality = 0.984, support = 3.47, residual support = 10.6: * O HA ARG+ 84 - HN SER 85 2.37 +/- 0.15 39.124% * 46.0949% (0.98 10.0 3.28 11.86) = 62.627% kept O HA SER 85 - HN SER 85 2.85 +/- 0.07 22.262% * 47.0260% (1.00 10.0 3.83 8.50) = 36.355% kept HA ASN 89 - HN SER 85 6.82 +/- 1.39 2.927% * 5.4819% (0.88 1.0 2.63 11.28) = 0.557% kept HA THR 106 - HN SER 85 9.40 +/- 4.39 12.269% * 1.0497% (0.69 1.0 0.65 0.02) = 0.447% kept HA2 GLY 114 - HN SER 85 10.78 +/- 3.49 6.279% * 0.0193% (0.41 1.0 0.02 0.02) = 0.004% HA GLU- 75 - HN SER 85 9.97 +/- 2.61 2.234% * 0.0359% (0.76 1.0 0.02 0.02) = 0.003% HA PRO 104 - HN SER 85 7.41 +/- 2.87 10.365% * 0.0073% (0.15 1.0 0.02 0.02) = 0.003% HA LEU 90 - HN SER 85 8.78 +/- 2.42 2.200% * 0.0247% (0.53 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN SER 85 10.11 +/- 1.44 0.617% * 0.0469% (1.00 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN SER 85 10.48 +/- 2.36 0.705% * 0.0304% (0.64 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN SER 85 21.13 +/- 5.52 0.201% * 0.0470% (1.00 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN SER 85 20.90 +/- 4.53 0.113% * 0.0466% (0.99 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN SER 85 20.49 +/- 5.38 0.096% * 0.0470% (1.00 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 85 12.98 +/- 3.97 0.383% * 0.0093% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 85 22.19 +/- 5.85 0.104% * 0.0247% (0.53 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 21.22 +/- 6.41 0.121% * 0.0082% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 584 (3.85, 8.63, 120.72 ppm): 10 chemical-shift based assignments, quality = 0.462, support = 2.79, residual support = 7.73: * O HB2 SER 85 - HN SER 85 3.33 +/- 0.36 48.022% * 52.1087% (0.34 10.0 2.80 8.50) = 80.325% kept HD3 PRO 86 - HN SER 85 4.70 +/- 0.69 19.860% * 22.0858% (1.00 1.0 2.89 2.64) = 14.080% kept HA ASN 89 - HN SER 85 6.82 +/- 1.39 8.031% * 18.0232% (0.90 1.0 2.63 11.28) = 4.646% kept HB3 SER 88 - HN SER 85 9.02 +/- 1.53 3.471% * 7.0618% (0.76 1.0 1.21 0.28) = 0.787% kept HD3 PRO 116 - HN SER 85 9.21 +/- 2.22 10.995% * 0.3918% (0.15 1.0 0.33 0.02) = 0.138% kept HA VAL 87 - HN SER 85 7.10 +/- 0.69 5.532% * 0.0988% (0.65 1.0 0.02 0.13) = 0.018% HA2 GLY 92 - HN SER 85 11.33 +/- 2.42 2.240% * 0.0425% (0.28 1.0 0.02 0.02) = 0.003% HA LYS+ 44 - HN SER 85 18.26 +/- 3.55 0.537% * 0.0880% (0.58 1.0 0.02 0.02) = 0.002% HA ILE 48 - HN SER 85 18.93 +/- 4.36 0.468% * 0.0759% (0.50 1.0 0.02 0.02) = 0.001% HA VAL 125 - HN SER 85 19.33 +/- 5.60 0.844% * 0.0236% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.84, 8.63, 120.72 ppm): 3 chemical-shift based assignments, quality = 0.211, support = 2.61, residual support = 11.2: * HA ASN 89 - HN SER 85 6.82 +/- 1.39 66.390% * 96.5018% (0.21 2.63 11.28) = 99.208% kept HA MET 97 - HN SER 85 15.55 +/- 2.61 11.071% * 2.4136% (0.69 0.02 0.02) = 0.414% kept HA GLU- 107 - HN SER 85 11.94 +/- 3.83 22.539% * 1.0845% (0.31 0.02 0.02) = 0.379% kept Distance limit 4.95 A violated in 13 structures by 1.81 A, kept. Peak 586 (4.04, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 2.9, residual support = 8.55: * O HB3 SER 85 - HN SER 85 3.00 +/- 0.45 83.694% * 88.2043% (1.00 10.0 2.90 8.50) = 98.113% kept HA ASN 89 - HN SER 85 6.82 +/- 1.39 12.218% * 11.6075% (1.00 1.0 2.63 11.28) = 1.885% kept HA LYS+ 44 - HN SER 85 18.26 +/- 3.55 1.024% * 0.0794% (0.90 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN SER 85 12.05 +/- 1.68 1.714% * 0.0447% (0.51 1.0 0.02 0.02) = 0.001% HB2 SER 49 - HN SER 85 20.47 +/- 4.98 0.699% * 0.0395% (0.45 1.0 0.02 0.02) = 0.000% HB THR 38 - HN SER 85 19.65 +/- 3.83 0.651% * 0.0245% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.868, support = 4.19, residual support = 11.5: * HB2 ARG+ 84 - HN SER 85 3.82 +/- 0.56 68.207% * 86.6568% (0.87 4.31 11.86) = 96.776% kept HB VAL 94 - HN SER 85 10.63 +/- 2.27 15.248% * 12.7382% (0.94 0.58 0.02) = 3.180% kept HB3 GLU- 18 - HN SER 85 11.13 +/- 3.49 12.487% * 0.1582% (0.34 0.02 0.02) = 0.032% HB3 GLU- 50 - HN SER 85 18.60 +/- 6.21 2.358% * 0.2258% (0.49 0.02 0.02) = 0.009% HB3 ARG+ 53 - HN SER 85 20.55 +/- 5.00 0.651% * 0.1582% (0.34 0.02 0.02) = 0.002% HB ILE 48 - HN SER 85 18.73 +/- 4.73 1.051% * 0.0628% (0.14 0.02 0.02) = 0.001% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.89, 8.63, 120.72 ppm): 8 chemical-shift based assignments, quality = 0.752, support = 3.15, residual support = 11.4: * HB3 ARG+ 84 - HN SER 85 3.59 +/- 0.78 56.305% * 88.6574% (0.76 3.25 11.86) = 96.203% kept HB3 GLN 102 - HN SER 85 8.28 +/- 3.32 21.694% * 8.4400% (0.45 0.53 0.02) = 3.529% kept HG2 GLU- 18 - HN SER 85 10.87 +/- 3.96 13.819% * 0.7067% (0.99 0.02 0.02) = 0.188% kept HB3 MET 118 - HN SER 85 13.28 +/- 3.20 3.441% * 0.4612% (0.65 0.02 0.02) = 0.031% HG3 LYS+ 120 - HN SER 85 13.88 +/- 4.37 2.151% * 0.5709% (0.80 0.02 0.02) = 0.024% HB3 CYS 123 - HN SER 85 16.35 +/- 5.04 1.696% * 0.6185% (0.87 0.02 0.02) = 0.020% HB3 GLU- 54 - HN SER 85 20.91 +/- 5.96 0.601% * 0.3470% (0.49 0.02 0.02) = 0.004% HD3 LYS+ 63 - HN SER 85 24.57 +/- 4.06 0.291% * 0.1982% (0.28 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 589 (4.70, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.3, support = 2.3, residual support = 8.72: * HA ASN 89 - HN SER 85 6.82 +/- 1.39 30.692% * 79.1277% (0.34 2.63 11.28) = 76.596% kept HA TYR 83 - HN SER 85 5.79 +/- 0.64 42.041% * 17.0784% (0.15 1.26 0.37) = 22.645% kept HA2 GLY 30 - HN SER 85 14.93 +/- 4.25 6.707% * 1.2090% (0.69 0.02 0.02) = 0.256% kept HA ASN 119 - HN SER 85 12.67 +/- 3.23 9.415% * 0.8567% (0.49 0.02 0.02) = 0.254% kept HA PRO 31 - HN SER 85 15.36 +/- 3.97 9.826% * 0.6606% (0.37 0.02 0.02) = 0.205% kept HA THR 61 - HN SER 85 21.02 +/- 4.07 1.319% * 1.0676% (0.61 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 590 (1.58, 7.98, 120.59 ppm): 10 chemical-shift based assignments, quality = 0.693, support = 0.718, residual support = 0.232: HD3 LYS+ 60 - HN LEU 43 12.94 +/- 4.30 11.818% * 48.5667% (0.56 1.14 0.18) = 41.892% kept HB3 LYS+ 32 - HN LEU 43 9.82 +/- 3.54 15.680% * 32.6668% (0.94 0.46 0.29) = 37.387% kept HD3 LYS+ 32 - HN LEU 43 9.39 +/- 3.78 16.620% * 14.1089% (0.48 0.39 0.29) = 17.115% kept HB ILE 19 - HN LEU 43 8.54 +/- 1.77 20.097% * 1.0303% (0.68 0.02 0.02) = 1.511% kept HG3 LYS+ 60 - HN LEU 43 13.98 +/- 4.68 11.134% * 1.0892% (0.72 0.02 0.18) = 0.885% kept HG LEU 17 - HN LEU 43 12.27 +/- 1.99 10.110% * 0.9703% (0.64 0.02 0.02) = 0.716% kept HB3 LEU 17 - HN LEU 43 12.77 +/- 2.06 8.718% * 0.5630% (0.37 0.02 0.02) = 0.358% kept HB3 LEU 90 - HN LEU 43 17.12 +/- 4.54 3.669% * 0.2968% (0.20 0.02 0.02) = 0.079% HG3 LYS+ 110 - HN LEU 43 22.56 +/- 2.92 1.089% * 0.3740% (0.25 0.02 0.02) = 0.030% HG2 LYS+ 110 - HN LEU 43 22.53 +/- 2.93 1.067% * 0.3339% (0.22 0.02 0.02) = 0.026% Distance limit 3.99 A violated in 12 structures by 2.12 A, kept. Peak 591 (-0.12, 7.97, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.606, support = 5.14, residual support = 50.1: * QD1 LEU 43 - HN LEU 43 3.52 +/- 0.52 100.000% *100.0000% (0.61 5.14 50.11) = 100.000% kept Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 592 (2.09, 7.97, 120.59 ppm): 12 chemical-shift based assignments, quality = 0.682, support = 5.48, residual support = 50.1: O HB2 LEU 43 - HN LEU 43 3.38 +/- 0.23 36.638% * 62.7363% (0.85 10.0 5.63 50.11) = 51.853% kept * O HB3 LEU 43 - HN LEU 43 2.79 +/- 0.46 57.982% * 36.8040% (0.50 10.0 5.31 50.11) = 48.141% kept HB VAL 65 - HN LEU 43 12.11 +/- 2.73 1.105% * 0.0615% (0.83 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN LEU 43 14.50 +/- 3.75 0.998% * 0.0650% (0.88 1.0 0.02 0.02) = 0.001% HB VAL 87 - HN LEU 43 18.18 +/- 4.82 0.795% * 0.0627% (0.85 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HN LEU 43 16.27 +/- 3.74 0.535% * 0.0342% (0.46 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LEU 43 22.38 +/- 5.37 0.313% * 0.0316% (0.43 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN LEU 43 26.97 +/- 6.52 0.149% * 0.0637% (0.87 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 43 13.73 +/- 2.88 0.707% * 0.0117% (0.16 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LEU 43 22.69 +/- 3.08 0.128% * 0.0600% (0.81 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LEU 43 16.86 +/- 3.35 0.529% * 0.0129% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LEU 43 23.47 +/- 3.19 0.121% * 0.0564% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.43, 7.97, 120.59 ppm): 10 chemical-shift based assignments, quality = 0.328, support = 2.17, residual support = 7.44: * QB ALA 42 - HN LEU 43 2.72 +/- 0.38 66.132% * 12.6049% (0.22 2.31 9.17) = 60.093% kept QG2 THR 38 - HN LEU 43 5.10 +/- 1.07 16.326% * 13.5477% (0.27 2.00 4.02) = 15.945% kept HD3 LYS+ 44 - HN LEU 43 6.83 +/- 0.52 5.268% * 38.6019% (0.64 2.42 8.07) = 14.660% kept HB3 LYS+ 60 - HN LEU 43 12.94 +/- 3.81 4.486% * 16.5744% (0.87 0.77 0.18) = 5.360% kept HG LEU 74 - HN LEU 43 11.69 +/- 3.16 3.263% * 15.3512% (0.31 2.01 2.48) = 3.611% kept QB ALA 37 - HN LEU 43 9.06 +/- 0.88 2.073% * 1.7333% (0.27 0.26 0.02) = 0.259% kept HG LEU 90 - HN LEU 43 17.49 +/- 4.89 1.206% * 0.4149% (0.83 0.02 0.02) = 0.036% HG3 LYS+ 55 - HN LEU 43 15.12 +/- 2.98 0.757% * 0.4299% (0.87 0.02 0.02) = 0.023% HD3 LYS+ 113 - HN LEU 43 19.54 +/- 3.63 0.289% * 0.4233% (0.85 0.02 0.02) = 0.009% HG3 LYS+ 108 - HN LEU 43 24.63 +/- 4.23 0.201% * 0.3185% (0.64 0.02 0.02) = 0.005% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.70, 7.97, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.87, support = 0.53, residual support = 0.02: HA ILE 48 - HN LEU 43 9.99 +/- 1.67 44.223% * 92.7212% (0.88 0.54 0.02) = 97.511% kept HD2 PRO 52 - HN LEU 43 15.15 +/- 3.02 18.456% * 2.2161% (0.57 0.02 0.02) = 0.973% kept HA ASN 89 - HN LEU 43 15.45 +/- 2.43 15.324% * 2.4695% (0.64 0.02 0.02) = 0.900% kept HA SER 27 - HN LEU 43 15.41 +/- 2.72 16.391% * 1.0573% (0.27 0.02 0.02) = 0.412% kept HA LYS+ 81 - HN LEU 43 22.54 +/- 3.72 5.606% * 1.5359% (0.40 0.02 0.02) = 0.205% kept Reference assignment not found: HA LEU 43 - HN LEU 43 Distance limit 4.85 A violated in 19 structures by 4.37 A, eliminated. Peak unassigned. Peak 595 (3.43, 7.97, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.761, support = 0.342, residual support = 0.536: HA THR 39 - HN LEU 43 5.39 +/- 0.94 52.916% * 27.5703% (0.77 0.26 0.84) = 55.054% kept HB2 SER 69 - HN LEU 43 10.05 +/- 3.44 18.479% * 53.7160% (0.87 0.44 0.19) = 37.457% kept HA ILE 48 - HN LEU 43 9.99 +/- 1.67 14.479% * 12.0928% (0.16 0.54 0.02) = 6.607% kept HA VAL 62 - HN LEU 43 12.23 +/- 2.37 6.626% * 2.2262% (0.79 0.02 0.02) = 0.557% kept HA ASN 89 - HN LEU 43 15.45 +/- 2.43 4.839% * 0.9139% (0.32 0.02 0.02) = 0.167% kept HB THR 79 - HN LEU 43 22.87 +/- 3.89 1.044% * 2.4603% (0.87 0.02 0.02) = 0.097% HA VAL 80 - HN LEU 43 21.03 +/- 3.64 1.618% * 1.0205% (0.36 0.02 0.02) = 0.062% Reference assignment not found: HA VAL 40 - HN LEU 43 Distance limit 4.94 A violated in 1 structures by 0.38 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 596 (0.47, 7.97, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 3.99, residual support = 49.3: * QD2 LEU 43 - HN LEU 43 2.58 +/- 0.74 72.343% * 85.9875% (0.88 4.09 50.11) = 96.930% kept QG2 ILE 68 - HN LEU 43 5.76 +/- 1.83 20.003% * 7.2677% (0.36 0.84 30.27) = 2.265% kept QD2 LEU 74 - HN LEU 43 9.41 +/- 2.75 7.653% * 6.7448% (0.33 0.85 2.48) = 0.804% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 597 (7.74, 7.97, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 3.47, residual support = 9.17: * T HN ALA 42 - HN LEU 43 2.45 +/- 0.25 98.327% * 98.4085% (0.67 10.00 3.47 9.17) = 99.981% kept HN ALA 37 - HN LEU 43 10.70 +/- 1.07 1.279% * 1.4353% (0.54 1.00 0.37 0.02) = 0.019% HN SER 124 - HN LEU 43 23.29 +/- 5.45 0.237% * 0.0729% (0.50 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN LEU 43 25.71 +/- 5.78 0.156% * 0.0833% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 598 (8.21, 8.22, 120.46 ppm): 1 diagonal assignment: HN MET 118 - HN MET 118 (0.05) kept Peak 601 (4.77, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 602 (8.29, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 607 (7.77, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.98, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 609 (1.90, 8.25, 120.21 ppm): 24 chemical-shift based assignments, quality = 0.897, support = 1.81, residual support = 4.14: O HB3 MET 118 - HN MET 118 2.92 +/- 0.44 40.409% * 95.9677% (0.90 10.0 1.82 4.09) = 99.308% kept HB3 GLN 102 - HN ASN 89 7.85 +/- 2.79 7.733% * 1.6001% (0.26 1.0 1.06 15.69) = 0.317% kept HG2 GLU- 18 - HN ASN 89 8.26 +/- 3.50 8.088% * 0.8700% (0.20 1.0 0.75 16.25) = 0.180% kept HB3 GLN 102 - HN MET 118 11.66 +/- 4.50 7.747% * 0.7666% (0.85 1.0 0.15 0.02) = 0.152% kept HB3 CYS 123 - HN MET 118 12.88 +/- 3.77 8.857% * 0.0974% (0.83 1.0 0.02 0.02) = 0.022% HB2 LEU 23 - HN MET 118 12.58 +/- 4.56 2.642% * 0.0555% (0.47 1.0 0.02 0.02) = 0.004% HG2 GLU- 18 - HN MET 118 13.80 +/- 4.63 1.877% * 0.0766% (0.65 1.0 0.02 0.02) = 0.004% HB3 GLU- 56 - HN ASN 89 19.00 +/- 6.84 3.954% * 0.0181% (0.15 1.0 0.02 0.02) = 0.002% HB ILE 29 - HN MET 118 14.32 +/- 4.03 2.284% * 0.0293% (0.25 1.0 0.02 0.02) = 0.002% HB3 GLU- 54 - HN MET 118 17.88 +/- 6.04 0.608% * 0.1018% (0.87 1.0 0.02 0.02) = 0.002% HB3 MET 118 - HN ASN 89 12.46 +/- 3.13 1.835% * 0.0320% (0.27 1.0 0.02 0.52) = 0.002% HG3 LYS+ 120 - HN MET 118 9.06 +/- 1.37 1.945% * 0.0293% (0.25 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN MET 118 11.97 +/- 3.43 1.797% * 0.0263% (0.22 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN ASN 89 9.37 +/- 2.35 4.127% * 0.0080% (0.07 1.0 0.02 3.34) = 0.001% HB3 GLU- 54 - HN ASN 89 17.83 +/- 6.24 0.605% * 0.0308% (0.26 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN MET 118 19.35 +/- 5.46 0.291% * 0.0597% (0.51 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN ASN 89 13.60 +/- 4.06 0.939% * 0.0168% (0.14 1.0 0.02 1.25) = 0.000% HB ILE 29 - HN ASN 89 12.35 +/- 3.16 1.741% * 0.0089% (0.08 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN MET 118 24.06 +/- 6.45 0.291% * 0.0434% (0.37 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASN 89 16.56 +/- 4.22 0.405% * 0.0295% (0.25 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN MET 118 23.83 +/- 5.15 0.139% * 0.0845% (0.72 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ASN 89 13.56 +/- 3.98 1.138% * 0.0089% (0.08 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASN 89 18.95 +/- 5.12 0.430% * 0.0131% (0.11 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASN 89 22.52 +/- 4.16 0.118% * 0.0256% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 610 (4.22, 8.24, 120.21 ppm): 28 chemical-shift based assignments, quality = 0.145, support = 5.11, residual support = 31.0: O HA ASN 89 - HN ASN 89 2.62 +/- 0.26 61.785% * 74.5367% (0.14 10.0 5.15 31.36) = 98.966% kept HA GLU- 109 - HN ASN 89 11.68 +/- 3.91 6.050% * 3.6326% (0.12 1.0 1.14 0.18) = 0.472% kept HA ASN 89 - HN MET 118 11.93 +/- 2.46 1.160% * 17.3913% (0.93 1.0 0.71 0.52) = 0.434% kept HA GLU- 18 - HN MET 118 13.23 +/- 4.17 5.876% * 0.3785% (0.72 1.0 0.02 0.02) = 0.048% HA ASP- 82 - HN MET 118 14.65 +/- 4.38 4.497% * 0.2742% (0.52 1.0 0.02 0.02) = 0.026% HA GLU- 109 - HN MET 118 15.58 +/- 3.81 1.028% * 0.4174% (0.79 1.0 0.02 0.02) = 0.009% HA GLU- 18 - HN ASN 89 8.36 +/- 2.83 5.335% * 0.0579% (0.11 1.0 0.02 16.25) = 0.007% HA LYS+ 110 - HN MET 118 14.46 +/- 3.03 0.544% * 0.5166% (0.98 1.0 0.02 0.12) = 0.006% HB3 SER 49 - HN MET 118 18.64 +/- 5.82 0.460% * 0.5201% (0.99 1.0 0.02 0.02) = 0.005% HA ALA 42 - HN MET 118 21.71 +/- 4.72 0.407% * 0.5109% (0.97 1.0 0.02 0.02) = 0.004% HA LYS+ 110 - HN ASN 89 11.43 +/- 3.63 2.221% * 0.0791% (0.15 1.0 0.02 0.33) = 0.004% HA SER 49 - HN MET 118 17.78 +/- 5.04 0.471% * 0.3580% (0.68 1.0 0.02 0.02) = 0.004% HA VAL 73 - HN MET 118 15.53 +/- 3.79 0.929% * 0.1737% (0.33 1.0 0.02 0.02) = 0.003% HA GLU- 54 - HN MET 118 17.75 +/- 5.60 0.462% * 0.3161% (0.60 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN ASN 89 9.79 +/- 2.27 1.908% * 0.0266% (0.05 1.0 0.02 0.67) = 0.001% HA GLU- 54 - HN ASN 89 17.70 +/- 6.25 0.996% * 0.0484% (0.09 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN MET 118 17.10 +/- 4.26 0.498% * 0.0913% (0.17 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN ASN 89 12.50 +/- 2.48 0.951% * 0.0420% (0.08 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN MET 118 19.11 +/- 5.24 0.367% * 0.1031% (0.20 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN MET 118 23.78 +/- 4.38 0.217% * 0.1449% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN MET 118 18.55 +/- 3.50 0.311% * 0.1007% (0.19 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN ASN 89 17.91 +/- 4.73 0.394% * 0.0796% (0.15 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN ASN 89 18.64 +/- 3.11 0.282% * 0.0782% (0.15 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ASN 89 17.17 +/- 4.28 0.398% * 0.0548% (0.10 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 89 12.36 +/- 3.24 1.253% * 0.0140% (0.03 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ASN 89 18.55 +/- 6.33 0.563% * 0.0158% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASN 89 15.91 +/- 2.92 0.499% * 0.0154% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ASN 89 21.52 +/- 2.99 0.139% * 0.0222% (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 611 (8.24, 8.25, 120.21 ppm): 1 diagonal assignment: HN MET 118 - HN MET 118 (0.83) kept Peak 612 (1.34, 8.24, 120.21 ppm): 14 chemical-shift based assignments, quality = 0.152, support = 1.17, residual support = 18.5: QB ALA 91 - HN ASN 89 5.12 +/- 0.82 20.167% * 12.9651% (0.04 2.04 10.78) = 32.897% kept QB ALA 103 - HN ASN 89 4.16 +/- 1.12 28.979% * 7.3231% (0.04 1.15 50.84) = 26.700% kept HG13 ILE 19 - HN ASN 89 11.09 +/- 3.50 6.552% * 11.9292% (0.07 1.07 8.83) = 9.834% kept QB ALA 103 - HN MET 118 9.64 +/- 2.69 6.076% * 12.0972% (0.28 0.29 0.17) = 9.247% kept HG LEU 74 - HN ASN 89 9.64 +/- 2.75 4.189% * 10.3753% (0.09 0.75 5.77) = 5.468% kept HG3 LYS+ 20 - HN MET 118 14.36 +/- 4.33 3.079% * 13.6104% (0.76 0.12 0.02) = 5.272% kept HG13 ILE 19 - HN MET 118 16.01 +/- 4.70 4.989% * 6.3734% (0.48 0.09 0.02) = 4.001% kept QB ALA 91 - HN MET 118 12.57 +/- 3.11 3.246% * 5.8569% (0.28 0.14 0.02) = 2.392% kept HG LEU 74 - HN MET 118 14.05 +/- 3.21 1.203% * 14.2507% (0.60 0.16 0.02) = 2.157% kept HB2 LEU 17 - HN MET 118 13.39 +/- 3.74 2.305% * 2.8835% (0.96 0.02 0.02) = 0.836% kept HB2 LEU 17 - HN ASN 89 7.59 +/- 3.23 14.525% * 0.4413% (0.15 0.02 17.51) = 0.806% kept HG3 ARG+ 22 - HN MET 118 14.28 +/- 3.98 1.589% * 1.3396% (0.44 0.02 0.02) = 0.268% kept HG3 LYS+ 20 - HN ASN 89 11.85 +/- 3.11 2.286% * 0.3494% (0.12 0.02 2.30) = 0.101% kept HG3 ARG+ 22 - HN ASN 89 14.67 +/- 2.90 0.815% * 0.2050% (0.07 0.02 0.02) = 0.021% Distance limit 4.61 A violated in 0 structures by 0.01 A, kept. Peak 613 (2.20, 8.25, 120.21 ppm): 30 chemical-shift based assignments, quality = 0.25, support = 1.9, residual support = 7.6: HG3 MET 118 - HN MET 118 3.53 +/- 0.71 29.240% * 41.3949% (0.28 2.12 4.09) = 80.398% kept HB3 PRO 104 - HN ASN 89 5.80 +/- 1.13 10.627% * 8.3359% (0.11 1.06 54.93) = 5.884% kept HG3 GLU- 109 - HN ASN 89 12.64 +/- 4.55 4.474% * 13.2854% (0.18 1.07 0.18) = 3.948% kept HG3 GLU- 18 - HN ASN 89 8.25 +/- 3.47 8.331% * 6.4392% (0.12 0.75 16.25) = 3.563% kept HG2 GLN 102 - HN ASN 89 8.35 +/- 2.25 6.136% * 7.7658% (0.06 1.82 15.69) = 3.165% kept HG2 GLN 102 - HN MET 118 11.23 +/- 4.17 7.538% * 2.1629% (0.20 0.15 0.02) = 1.083% kept HB3 PRO 104 - HN MET 118 13.44 +/- 3.58 2.585% * 3.9939% (0.37 0.15 0.02) = 0.686% kept HG3 MET 118 - HN ASN 89 12.62 +/- 3.40 1.227% * 4.4330% (0.08 0.75 0.52) = 0.361% kept HB2 LYS+ 113 - HN MET 118 11.71 +/- 2.43 1.514% * 1.2620% (0.90 0.02 0.02) = 0.127% kept HA1 GLY 58 - HN ASN 89 16.72 +/- 6.35 1.011% * 1.6712% (0.09 0.26 0.02) = 0.112% kept HG3 MET 126 - HN MET 118 17.82 +/- 6.19 1.657% * 0.9184% (0.65 0.02 0.02) = 0.101% kept HG2 MET 126 - HN MET 118 18.06 +/- 5.72 1.116% * 1.1675% (0.83 0.02 0.02) = 0.087% HG3 GLU- 107 - HN ASN 89 11.69 +/- 3.41 6.409% * 0.1864% (0.13 0.02 0.18) = 0.079% HG3 GLU- 18 - HN MET 118 13.71 +/- 4.87 1.572% * 0.5670% (0.40 0.02 0.02) = 0.059% HG3 GLU- 107 - HN MET 118 16.88 +/- 5.32 1.065% * 0.6156% (0.44 0.02 0.02) = 0.044% HG3 GLU- 109 - HN MET 118 16.25 +/- 4.48 0.675% * 0.8182% (0.58 0.02 0.02) = 0.037% HG3 GLU- 54 - HN MET 118 18.27 +/- 5.87 0.443% * 1.2397% (0.88 0.02 0.02) = 0.036% HB2 LYS+ 113 - HN ASN 89 11.09 +/- 1.61 1.272% * 0.3822% (0.27 0.02 0.02) = 0.032% HB2 GLU- 50 - HN ASN 89 16.18 +/- 5.10 2.180% * 0.2015% (0.14 0.02 0.02) = 0.029% HB2 GLU- 50 - HN MET 118 16.69 +/- 5.53 0.622% * 0.6654% (0.47 0.02 0.02) = 0.027% HB3 PRO 52 - HN MET 118 18.60 +/- 5.52 1.398% * 0.2816% (0.20 0.02 0.02) = 0.026% HB2 ASP- 82 - HN MET 118 15.73 +/- 3.76 1.228% * 0.3154% (0.22 0.02 0.02) = 0.026% HB3 GLU- 75 - HN MET 118 15.53 +/- 4.80 1.278% * 0.2239% (0.16 0.02 0.02) = 0.019% HG3 GLU- 54 - HN ASN 89 17.97 +/- 6.58 0.747% * 0.3754% (0.27 0.02 0.02) = 0.019% HB2 ASP- 82 - HN ASN 89 12.81 +/- 2.63 2.476% * 0.0955% (0.07 0.02 0.02) = 0.016% HA1 GLY 58 - HN MET 118 17.38 +/- 4.80 0.431% * 0.4174% (0.30 0.02 0.02) = 0.012% HB3 GLU- 75 - HN ASN 89 11.89 +/- 2.29 1.719% * 0.0678% (0.05 0.02 0.12) = 0.008% HG2 MET 126 - HN ASN 89 20.41 +/- 5.39 0.319% * 0.3536% (0.25 0.02 0.02) = 0.007% HG3 MET 126 - HN ASN 89 20.21 +/- 5.64 0.335% * 0.2781% (0.20 0.02 0.02) = 0.006% HB3 PRO 52 - HN ASN 89 19.28 +/- 5.42 0.375% * 0.0853% (0.06 0.02 0.02) = 0.002% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 614 (7.71, 8.24, 120.21 ppm): 2 chemical-shift based assignments, quality = 0.311, support = 0.02, residual support = 0.02: HN ALA 42 - HN MET 118 21.73 +/- 4.78 38.593% * 86.7278% (0.37 0.02 0.02) = 80.418% kept HN ALA 42 - HN ASN 89 18.23 +/- 3.00 61.407% * 13.2722% (0.06 0.02 0.02) = 19.582% kept Distance limit 5.50 A violated in 20 structures by 11.37 A, eliminated. Peak unassigned. Peak 617 (4.75, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 618 (8.25, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 619 (7.97, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 620 (0.89, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 621 (7.75, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 622 (1.14, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 623 (0.70, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 624 (4.77, 8.26, 120.02 ppm): 12 chemical-shift based assignments, quality = 0.154, support = 4.2, residual support = 23.0: O HA ASN 89 - HN ASN 89 2.62 +/- 0.26 40.401% * 67.2034% (0.19 10.0 5.15 31.36) = 69.499% kept O HA MET 118 - HN MET 118 2.60 +/- 0.24 41.308% * 28.5424% (0.08 10.0 2.05 4.09) = 30.180% kept HA PRO 116 - HN MET 118 5.39 +/- 0.90 6.099% * 1.5307% (0.26 1.0 0.33 0.02) = 0.239% kept HA ASP- 115 - HN ASN 89 10.65 +/- 2.08 1.409% * 0.9887% (0.69 1.0 0.08 0.11) = 0.036% HA ASN 89 - HN MET 118 11.93 +/- 2.46 0.646% * 0.9681% (0.08 1.0 0.71 0.52) = 0.016% HA ASP- 115 - HN MET 118 7.19 +/- 1.60 5.536% * 0.1006% (0.28 1.0 0.02 0.02) = 0.014% HA PRO 116 - HN ASN 89 9.46 +/- 1.89 1.392% * 0.2282% (0.63 1.0 0.02 1.76) = 0.008% HA LYS+ 113 - HN ASN 89 9.98 +/- 1.62 0.876% * 0.1748% (0.49 1.0 0.02 0.02) = 0.004% HA MET 118 - HN ASN 89 11.85 +/- 3.14 1.037% * 0.0707% (0.20 1.0 0.02 0.52) = 0.002% HA LYS+ 113 - HN MET 118 11.30 +/- 2.08 0.717% * 0.0705% (0.20 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN ASN 89 16.92 +/- 3.15 0.224% * 0.0868% (0.24 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN MET 118 20.84 +/- 4.23 0.355% * 0.0350% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 625 (8.06, 8.26, 120.16 ppm): 4 chemical-shift based assignments, quality = 0.314, support = 0.348, residual support = 0.302: HN LYS+ 110 - HN ASN 89 10.94 +/- 3.84 26.617% * 89.3691% (0.32 0.38 0.33) = 90.155% kept HN CYS 121 - HN ASN 89 12.44 +/- 4.23 24.292% * 4.6517% (0.32 0.02 0.02) = 4.283% kept HN CYS 121 - HN MET 118 8.76 +/- 1.34 34.185% * 2.9896% (0.21 0.02 0.02) = 3.873% kept HN LYS+ 110 - HN MET 118 14.50 +/- 3.17 14.906% * 2.9896% (0.21 0.02 0.12) = 1.689% kept Distance limit 4.59 A violated in 13 structures by 2.32 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 626 (0.95, 8.74, 120.07 ppm): 10 chemical-shift based assignments, quality = 0.774, support = 4.8, residual support = 46.2: * QG2 VAL 62 - HN VAL 62 1.81 +/- 0.21 90.971% * 61.2863% (0.77 4.85 46.53) = 97.418% kept HG3 LYS+ 63 - HN VAL 62 5.86 +/- 1.10 3.936% * 37.2764% (0.77 2.98 33.38) = 2.564% kept QG2 ILE 29 - HN VAL 62 7.96 +/- 2.34 2.074% * 0.2551% (0.78 0.02 0.02) = 0.009% HG12 ILE 29 - HN VAL 62 10.65 +/- 2.32 0.786% * 0.2501% (0.77 0.02 0.02) = 0.003% QD1 LEU 17 - HN VAL 62 13.81 +/- 2.94 0.543% * 0.1853% (0.57 0.02 0.02) = 0.002% HG12 ILE 68 - HN VAL 62 12.94 +/- 2.14 0.342% * 0.2551% (0.78 0.02 0.02) = 0.002% HG LEU 74 - HN VAL 62 16.07 +/- 2.87 0.311% * 0.1763% (0.54 0.02 0.02) = 0.001% QG2 VAL 99 - HN VAL 62 14.84 +/- 4.13 0.718% * 0.0636% (0.19 0.02 0.02) = 0.001% QG1 VAL 105 - HN VAL 62 18.77 +/- 2.94 0.112% * 0.1950% (0.60 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 62 16.51 +/- 3.01 0.208% * 0.0568% (0.17 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 627 (8.74, 8.74, 120.07 ppm): 1 diagonal assignment: * HN VAL 62 - HN VAL 62 (0.51) kept Peak 628 (4.35, 8.74, 120.07 ppm): 11 chemical-shift based assignments, quality = 0.529, support = 5.34, residual support = 29.5: * HB THR 61 - HN VAL 62 3.38 +/- 0.42 70.070% * 69.5851% (0.54 5.49 31.02) = 95.170% kept HA LYS+ 60 - HN VAL 62 6.84 +/- 0.28 9.518% * 19.9899% (0.29 2.89 0.12) = 3.714% kept HA1 GLY 26 - HN VAL 62 11.86 +/- 5.30 6.706% * 6.7331% (0.78 0.37 0.02) = 0.881% kept HA ASN 57 - HN VAL 62 10.50 +/- 2.39 5.105% * 1.8902% (0.22 0.37 0.02) = 0.188% kept HA2 GLY 26 - HN VAL 62 11.44 +/- 4.78 5.494% * 0.2953% (0.63 0.02 0.02) = 0.032% HA VAL 73 - HN VAL 62 18.43 +/- 2.93 0.539% * 0.3652% (0.77 0.02 0.02) = 0.004% HA ASN 89 - HN VAL 62 18.74 +/- 2.29 0.545% * 0.2936% (0.62 0.02 0.02) = 0.003% HA LYS+ 117 - HN VAL 62 20.72 +/- 3.79 0.437% * 0.3307% (0.70 0.02 0.02) = 0.003% HA VAL 94 - HN VAL 62 19.76 +/- 3.27 0.557% * 0.2237% (0.47 0.02 0.02) = 0.002% HA THR 38 - HN VAL 62 17.47 +/- 1.88 0.635% * 0.1795% (0.38 0.02 0.02) = 0.002% HA ALA 37 - HN VAL 62 20.42 +/- 1.94 0.394% * 0.1138% (0.24 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 629 (2.05, 8.74, 120.07 ppm): 13 chemical-shift based assignments, quality = 0.754, support = 4.38, residual support = 46.4: * O HB VAL 62 - HN VAL 62 2.87 +/- 0.42 65.828% * 97.7006% (0.75 10.0 4.39 46.53) = 99.786% kept HB2 GLU- 45 - HN VAL 62 8.65 +/- 3.67 7.045% * 1.7918% (0.77 1.0 0.36 4.19) = 0.196% kept HB3 GLU- 45 - HN VAL 62 8.21 +/- 3.93 17.412% * 0.0493% (0.38 1.0 0.02 4.19) = 0.013% HB2 LYS+ 44 - HN VAL 62 9.79 +/- 3.03 5.325% * 0.0281% (0.22 1.0 0.02 1.86) = 0.002% HG3 ARG+ 53 - HN VAL 62 13.24 +/- 3.24 1.209% * 0.0380% (0.29 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN VAL 62 12.45 +/- 2.28 1.237% * 0.0281% (0.22 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN VAL 62 18.96 +/- 3.67 0.424% * 0.0704% (0.54 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 62 19.53 +/- 2.37 0.301% * 0.0977% (0.75 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 62 23.50 +/- 4.70 0.200% * 0.0811% (0.63 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 62 24.48 +/- 5.06 0.210% * 0.0655% (0.51 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 62 20.58 +/- 3.01 0.242% * 0.0200% (0.15 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 62 20.44 +/- 3.35 0.272% * 0.0156% (0.12 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 62 19.87 +/- 3.04 0.295% * 0.0137% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.69, 8.74, 120.07 ppm): 7 chemical-shift based assignments, quality = 0.774, support = 3.61, residual support = 31.0: * O HA THR 61 - HN VAL 62 2.71 +/- 0.18 89.633% * 99.7604% (0.77 10.0 3.61 31.02) = 99.997% kept HA2 GLY 30 - HN VAL 62 11.60 +/- 3.29 9.116% * 0.0224% (0.17 1.0 0.02 0.02) = 0.002% HA ASN 119 - HN VAL 62 23.24 +/- 4.43 0.209% * 0.0952% (0.74 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 62 22.76 +/- 4.59 0.311% * 0.0570% (0.44 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 18.74 +/- 2.29 0.336% * 0.0359% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 62 21.95 +/- 2.71 0.207% * 0.0155% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN VAL 62 24.19 +/- 4.71 0.189% * 0.0136% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.74, 120.07 ppm): 3 chemical-shift based assignments, quality = 0.739, support = 7.0, residual support = 33.4: * T HN LYS+ 63 - HN VAL 62 2.76 +/- 0.16 96.035% * 99.2436% (0.74 10.00 7.00 33.38) = 99.973% kept T HN LYS+ 55 - HN VAL 62 10.81 +/- 3.29 3.615% * 0.7207% (0.54 10.00 0.02 0.40) = 0.027% HN ALA 93 - HN VAL 62 21.69 +/- 3.15 0.350% * 0.0358% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.11, 8.74, 120.07 ppm): 8 chemical-shift based assignments, quality = 0.779, support = 4.96, residual support = 31.0: * QG2 THR 61 - HN VAL 62 2.86 +/- 0.86 91.778% * 98.6504% (0.78 4.96 31.02) = 99.981% kept HG LEU 74 - HN VAL 62 16.07 +/- 2.87 1.484% * 0.3967% (0.78 0.02 0.02) = 0.007% QG2 THR 96 - HN VAL 62 15.58 +/- 3.77 1.966% * 0.2739% (0.54 0.02 0.02) = 0.006% QG2 THR 79 - HN VAL 62 22.12 +/- 4.13 0.598% * 0.2895% (0.57 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN VAL 62 13.87 +/- 3.60 1.665% * 0.0888% (0.17 0.02 0.02) = 0.002% QG2 THR 95 - HN VAL 62 16.65 +/- 3.67 1.029% * 0.0888% (0.17 0.02 0.02) = 0.001% QB ALA 33 - HN VAL 62 14.66 +/- 2.74 0.982% * 0.0888% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN VAL 62 24.06 +/- 5.06 0.498% * 0.1231% (0.24 0.02 0.02) = 0.001% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.43, 8.74, 120.07 ppm): 7 chemical-shift based assignments, quality = 0.623, support = 4.24, residual support = 46.4: * O HA VAL 62 - HN VAL 62 2.75 +/- 0.08 78.394% * 97.8568% (0.63 10.0 4.25 46.53) = 99.580% kept HA ILE 48 - HN VAL 62 5.71 +/- 2.19 18.838% * 1.7012% (0.13 1.0 1.62 23.53) = 0.416% kept HB2 SER 69 - HN VAL 62 13.10 +/- 2.57 1.519% * 0.1222% (0.78 1.0 0.02 0.02) = 0.002% HA THR 39 - HN VAL 62 15.79 +/- 1.78 0.483% * 0.1156% (0.74 1.0 0.02 0.02) = 0.001% HB THR 79 - HN VAL 62 26.24 +/- 4.66 0.164% * 0.1219% (0.78 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 18.74 +/- 2.29 0.297% * 0.0446% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 62 24.37 +/- 4.75 0.305% * 0.0377% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 634 (8.42, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 635 (8.02, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 636 (2.76, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 637 (2.79, 8.28, 120.11 ppm): 7 chemical-shift based assignments, quality = 0.981, support = 2.28, residual support = 31.3: * O HB3 ASN 89 - HN ASN 89 3.34 +/- 0.54 81.496% * 98.4930% (0.98 10.0 2.28 31.36) = 99.944% kept HA1 GLY 58 - HN ASN 89 16.72 +/- 6.35 2.861% * 1.1603% (0.87 1.0 0.26 0.02) = 0.041% HB2 ASN 119 - HN ASN 89 12.58 +/- 3.59 6.995% * 0.0932% (0.93 1.0 0.02 0.02) = 0.008% HA2 GLY 58 - HN ASN 89 17.34 +/- 6.66 3.146% * 0.0677% (0.67 1.0 0.02 0.02) = 0.003% HB3 ASN 57 - HN ASN 89 19.30 +/- 6.65 1.645% * 0.0932% (0.93 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - HN ASN 89 15.56 +/- 3.96 2.076% * 0.0558% (0.56 1.0 0.02 0.02) = 0.001% HE3 LYS+ 111 - HN ASN 89 14.81 +/- 3.47 1.780% * 0.0370% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 639 (8.41, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 640 (1.79, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (4.39, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 642 (4.79, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 643 (4.69, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 644 (4.21, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 645 (3.83, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 646 (8.12, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 649 (8.06, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN MET 118 - HN MET 118 Peak unassigned. Peak 654 (8.14, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 655 (0.92, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 656 (0.89, 8.59, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.978, support = 3.18, residual support = 18.3: * QG1 VAL 80 - HN VAL 80 2.76 +/- 0.65 73.356% * 86.3299% (0.98 3.19 18.37) = 99.514% kept HG LEU 74 - HN VAL 80 12.57 +/- 2.68 1.697% * 7.3366% (0.52 0.51 0.15) = 0.196% kept QG1 VAL 122 - HN VAL 80 14.66 +/- 7.56 4.617% * 2.5417% (0.95 0.10 0.02) = 0.184% kept QD1 LEU 67 - HN VAL 80 18.06 +/- 4.22 3.499% * 0.3717% (0.67 0.02 0.02) = 0.020% QG2 VAL 87 - HN VAL 80 14.34 +/- 2.59 3.272% * 0.3501% (0.63 0.02 0.02) = 0.018% QG2 VAL 105 - HN VAL 80 11.73 +/- 3.49 2.506% * 0.4333% (0.78 0.02 0.02) = 0.017% QG2 VAL 122 - HN VAL 80 14.47 +/- 7.06 3.795% * 0.2847% (0.52 0.02 0.02) = 0.017% QG2 VAL 125 - HN VAL 80 19.07 +/- 7.73 1.488% * 0.4520% (0.82 0.02 0.02) = 0.011% QG1 VAL 40 - HN VAL 80 19.65 +/- 4.06 0.987% * 0.4333% (0.78 0.02 0.02) = 0.007% QG2 ILE 100 - HN VAL 80 11.86 +/- 2.67 2.209% * 0.1349% (0.24 0.02 0.02) = 0.005% QG1 VAL 47 - HN VAL 80 19.33 +/- 2.86 0.542% * 0.4136% (0.75 0.02 0.02) = 0.004% QG2 VAL 47 - HN VAL 80 20.29 +/- 3.06 0.456% * 0.4694% (0.85 0.02 0.02) = 0.003% HG13 ILE 68 - HN VAL 80 17.08 +/- 2.36 0.589% * 0.3282% (0.59 0.02 0.02) = 0.003% QD1 LEU 90 - HN VAL 80 14.24 +/- 2.76 0.986% * 0.1205% (0.22 0.02 0.02) = 0.002% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 657 (8.58, 8.59, 119.88 ppm): 1 diagonal assignment: * HN VAL 80 - HN VAL 80 (0.93) kept Peak 658 (5.35, 8.59, 119.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 659 (2.25, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.971, support = 3.5, residual support = 18.4: * O HB VAL 80 - HN VAL 80 2.73 +/- 0.57 86.218% * 99.7391% (0.97 10.0 3.50 18.37) = 99.992% kept HG3 GLU- 75 - HN VAL 80 9.75 +/- 2.35 10.678% * 0.0570% (0.55 1.0 0.02 0.02) = 0.007% HG3 MET 118 - HN VAL 80 18.14 +/- 4.82 1.001% * 0.0251% (0.24 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN VAL 80 16.04 +/- 4.13 1.522% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HN VAL 80 27.23 +/- 6.40 0.191% * 0.0873% (0.85 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 80 25.00 +/- 5.36 0.226% * 0.0417% (0.41 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 80 27.57 +/- 5.14 0.165% * 0.0343% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 660 (4.49, 8.59, 119.88 ppm): 10 chemical-shift based assignments, quality = 0.947, support = 0.787, residual support = 0.286: HA ASN 76 - HN VAL 80 6.97 +/- 2.67 29.504% * 37.7982% (0.95 0.82 0.21) = 47.115% kept HA SER 77 - HN VAL 80 7.41 +/- 1.41 22.765% * 40.7258% (0.95 0.89 0.48) = 39.171% kept HA CYS 123 - HN VAL 80 18.34 +/- 9.43 16.712% * 18.6077% (0.98 0.39 0.02) = 13.138% kept HA LYS+ 55 - HN VAL 80 25.98 +/- 6.12 9.619% * 0.6156% (0.63 0.02 0.02) = 0.250% kept HA VAL 73 - HN VAL 80 12.49 +/- 2.72 8.284% * 0.4390% (0.45 0.02 0.02) = 0.154% kept HA ASN 89 - HN VAL 80 13.83 +/- 1.96 3.058% * 0.5824% (0.60 0.02 0.02) = 0.075% HA PRO 86 - HN VAL 80 13.20 +/- 1.93 4.517% * 0.1666% (0.17 0.02 0.02) = 0.032% * HA ALA 103 - HN VAL 80 13.86 +/- 2.95 2.988% * 0.2373% (0.24 0.02 0.02) = 0.030% HB THR 46 - HN VAL 80 23.24 +/- 4.67 0.725% * 0.6156% (0.63 0.02 0.02) = 0.019% HA LYS+ 32 - HN VAL 80 20.19 +/- 4.58 1.828% * 0.2118% (0.22 0.02 0.02) = 0.016% Reference assignment eliminated. Distance limit 4.37 A violated in 1 structures by 0.46 A, kept. Peak 661 (3.43, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.488, support = 3.41, residual support = 15.5: * O HA VAL 80 - HN VAL 80 2.80 +/- 0.08 56.334% * 69.9604% (0.33 10.0 3.58 18.37) = 76.220% kept HB THR 79 - HN VAL 80 3.17 +/- 0.55 41.866% * 29.3635% (0.98 1.0 2.86 6.27) = 23.775% kept HB2 SER 69 - HN VAL 80 20.21 +/- 3.91 0.682% * 0.2046% (0.98 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN VAL 80 13.83 +/- 1.96 0.761% * 0.0750% (0.36 1.0 0.02 0.02) = 0.001% HA THR 39 - HN VAL 80 25.21 +/- 4.60 0.122% * 0.1893% (0.90 1.0 0.02 0.02) = 0.000% HA VAL 62 - HN VAL 80 25.77 +/- 4.93 0.121% * 0.1713% (0.82 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 80 23.40 +/- 3.82 0.114% * 0.0358% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 662 (1.09, 8.59, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.926, support = 2.79, residual support = 6.13: * QG2 THR 79 - HN VAL 80 4.02 +/- 0.22 82.276% * 78.0678% (0.93 2.85 6.27) = 97.666% kept QG2 THR 95 - HN VAL 80 14.06 +/- 4.10 12.395% * 7.0293% (0.82 0.29 0.02) = 1.325% kept HG LEU 74 - HN VAL 80 12.57 +/- 2.68 4.538% * 14.5746% (0.96 0.51 0.15) = 1.006% kept QG2 THR 61 - HN VAL 80 21.56 +/- 4.07 0.792% * 0.3282% (0.55 0.02 0.02) = 0.004% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 663 (8.24, 8.59, 119.88 ppm): 9 chemical-shift based assignments, quality = 0.961, support = 4.7, residual support = 20.8: * T HN LYS+ 81 - HN VAL 80 2.61 +/- 0.21 93.405% * 98.7801% (0.96 10.00 4.70 20.78) = 99.985% kept T HN THR 106 - HN VAL 80 14.01 +/- 4.09 1.570% * 0.7318% (0.71 10.00 0.02 0.02) = 0.012% HN MET 118 - HN VAL 80 17.32 +/- 4.08 0.634% * 0.0973% (0.95 1.00 0.02 0.02) = 0.001% HN LEU 67 - HN VAL 80 20.79 +/- 4.09 0.499% * 0.0988% (0.96 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN VAL 80 13.33 +/- 3.62 1.545% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN VAL 80 14.87 +/- 3.72 1.349% * 0.0280% (0.27 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN VAL 80 26.02 +/- 5.57 0.399% * 0.0930% (0.90 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN VAL 80 17.18 +/- 2.54 0.438% * 0.0652% (0.63 1.00 0.02 0.02) = 0.000% HN SER 49 - HN VAL 80 23.94 +/- 3.26 0.162% * 0.0807% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.79, 8.80, 119.98 ppm): 1 diagonal assignment: * HN SER 69 - HN SER 69 (0.71) kept Peak 665 (4.96, 8.80, 119.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA SER 69 - HN SER 69 Peak unassigned. Peak 666 (0.67, 8.80, 119.98 ppm): 6 chemical-shift based assignments, quality = 0.399, support = 0.459, residual support = 0.247: HG12 ILE 19 - HN SER 69 6.52 +/- 1.69 15.540% * 58.0951% (0.51 0.46 0.11) = 51.445% kept HG LEU 67 - HN SER 69 6.74 +/- 1.23 17.976% * 25.2888% (0.13 0.79 0.67) = 25.904% kept QD1 ILE 19 - HN SER 69 5.12 +/- 1.68 31.798% * 10.0047% (0.42 0.10 0.11) = 18.128% kept QG2 VAL 94 - HN SER 69 6.91 +/- 2.69 20.307% * 2.3745% (0.48 0.02 0.02) = 2.748% kept QG1 VAL 62 - HN SER 69 11.39 +/- 2.75 7.415% * 3.6705% (0.75 0.02 0.02) = 1.551% kept HG2 PRO 59 - HN SER 69 14.38 +/- 4.56 6.965% * 0.5663% (0.12 0.02 0.02) = 0.225% kept Distance limit 4.44 A violated in 0 structures by 0.09 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 667 (3.70, 8.80, 119.98 ppm): 5 chemical-shift based assignments, quality = 0.578, support = 0.02, residual support = 0.02: HA ILE 48 - HN SER 69 11.86 +/- 2.15 28.660% * 36.6138% (0.74 0.02 0.02) = 44.138% kept HA ASN 89 - HN SER 69 11.45 +/- 3.11 32.539% * 26.7690% (0.54 0.02 0.02) = 36.638% kept HD2 PRO 52 - HN SER 69 16.95 +/- 3.08 12.198% * 17.9438% (0.36 0.02 0.02) = 9.207% kept HA LYS+ 81 - HN SER 69 18.91 +/- 3.22 10.796% * 11.3781% (0.23 0.02 0.02) = 5.167% kept HA SER 27 - HN SER 69 14.96 +/- 2.83 15.807% * 7.2954% (0.15 0.02 0.02) = 4.851% kept Distance limit 4.96 A violated in 19 structures by 4.21 A, eliminated. Peak unassigned. Peak 668 (0.91, 8.80, 119.98 ppm): 12 chemical-shift based assignments, quality = 0.636, support = 2.61, residual support = 4.91: * HG13 ILE 68 - HN SER 69 4.02 +/- 0.93 36.481% * 43.6743% (0.67 2.95 6.36) = 71.192% kept QD1 LEU 67 - HN SER 69 5.99 +/- 1.26 18.300% * 15.4253% (0.62 1.12 0.67) = 12.613% kept HG LEU 74 - HN SER 69 8.42 +/- 2.19 8.206% * 29.8188% (0.44 3.04 2.65) = 10.933% kept QG2 VAL 73 - HN SER 69 7.97 +/- 2.11 11.720% * 9.6271% (0.65 0.67 0.02) = 5.041% kept QG1 VAL 47 - HN SER 69 9.62 +/- 2.71 5.935% * 0.2522% (0.57 0.02 0.02) = 0.067% QG2 VAL 99 - HN SER 69 11.29 +/- 2.30 3.636% * 0.2757% (0.62 0.02 0.02) = 0.045% QG2 VAL 105 - HN SER 69 11.44 +/- 3.02 3.665% * 0.2397% (0.54 0.02 0.02) = 0.039% QD1 LEU 17 - HN SER 69 8.77 +/- 2.22 5.832% * 0.1126% (0.25 0.02 0.02) = 0.029% QG2 VAL 87 - HN SER 69 13.07 +/- 2.25 1.496% * 0.2863% (0.65 0.02 0.02) = 0.019% QG1 VAL 105 - HN SER 69 12.62 +/- 3.20 2.930% * 0.1019% (0.23 0.02 0.02) = 0.013% QG1 VAL 80 - HN SER 69 15.18 +/- 3.01 1.052% * 0.1126% (0.25 0.02 0.02) = 0.005% QG1 VAL 122 - HN SER 69 18.04 +/- 4.61 0.749% * 0.0735% (0.17 0.02 0.02) = 0.002% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.72, support = 0.321, residual support = 0.579: T HN LYS+ 72 - HN SER 69 4.98 +/- 1.11 100.000% *100.0000% (0.72 10.00 0.32 0.58) = 100.000% kept Distance limit 5.30 A violated in 0 structures by 0.27 A, kept. Peak 670 (3.50, 8.80, 119.98 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 1.21, residual support = 1.19: * O HB3 SER 69 - HN SER 69 2.94 +/- 0.38 85.860% * 94.0929% (0.75 10.0 1.21 1.19) = 99.337% kept HA1 GLY 30 - HN SER 69 9.29 +/- 2.48 9.278% * 5.7768% (0.65 1.0 0.86 0.02) = 0.659% kept HA ASN 89 - HN SER 69 11.45 +/- 3.11 2.923% * 0.0698% (0.34 1.0 0.02 0.02) = 0.003% HA ILE 48 - HN SER 69 11.86 +/- 2.15 1.939% * 0.0605% (0.29 1.0 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.45, 8.80, 119.98 ppm): 3 chemical-shift based assignments, quality = 0.743, support = 2.4, residual support = 5.13: * QG2 ILE 68 - HN SER 69 3.41 +/- 0.75 56.250% * 41.5084% (0.75 2.14 6.36) = 67.146% kept QD2 LEU 74 - HN SER 69 6.43 +/- 1.69 19.460% * 57.6176% (0.74 2.98 2.65) = 32.244% kept QD2 LEU 43 - HN SER 69 6.28 +/- 3.02 24.290% * 0.8740% (0.31 0.11 0.19) = 0.611% kept Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 674 (7.82, 7.83, 119.35 ppm): 1 diagonal assignment: * HN LYS+ 63 - HN LYS+ 63 (0.92) kept Peak 675 (1.78, 7.83, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.76, support = 3.92, residual support = 20.3: * O HB3 LYS+ 63 - HN LYS+ 63 2.89 +/- 0.47 87.680% * 99.0896% (0.76 10.0 3.92 20.28) = 99.988% kept HG2 PRO 31 - HN LYS+ 63 12.82 +/- 3.11 3.050% * 0.1163% (0.89 1.0 0.02 0.02) = 0.004% HB3 ARG+ 53 - HN LYS+ 63 13.55 +/- 4.06 2.159% * 0.1227% (0.94 1.0 0.02 0.02) = 0.003% HB3 LYS+ 44 - HN LYS+ 63 11.41 +/- 3.00 2.740% * 0.0487% (0.37 1.0 0.02 0.02) = 0.002% HB3 GLU- 18 - HN LYS+ 63 18.06 +/- 2.79 0.542% * 0.1227% (0.94 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HN LYS+ 63 21.73 +/- 4.99 0.856% * 0.0631% (0.48 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN LYS+ 63 21.35 +/- 3.05 0.420% * 0.1197% (0.92 1.0 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN LYS+ 63 21.49 +/- 4.61 0.675% * 0.0734% (0.56 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HN LYS+ 63 21.21 +/- 4.15 0.465% * 0.0734% (0.56 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 63 23.95 +/- 4.87 0.479% * 0.0581% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 63 26.29 +/- 6.78 0.404% * 0.0682% (0.52 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 63 19.85 +/- 3.03 0.530% * 0.0442% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.08, 7.83, 119.35 ppm): 7 chemical-shift based assignments, quality = 0.995, support = 3.92, residual support = 20.3: * O HA LYS+ 63 - HN LYS+ 63 2.64 +/- 0.20 93.071% * 99.6704% (1.00 10.0 3.92 20.28) = 99.995% kept HB2 SER 49 - HN LYS+ 63 9.77 +/- 2.33 3.560% * 0.0724% (0.72 1.0 0.02 0.02) = 0.003% HA LYS+ 44 - HN LYS+ 63 11.04 +/- 2.35 1.968% * 0.0780% (0.78 1.0 0.02 0.02) = 0.002% HA ALA 70 - HN LYS+ 63 17.39 +/- 2.75 0.695% * 0.0410% (0.41 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 63 19.68 +/- 2.60 0.275% * 0.0996% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN LYS+ 63 23.86 +/- 5.00 0.221% * 0.0233% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 63 22.73 +/- 3.51 0.210% * 0.0154% (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 677 (7.39, 7.83, 119.35 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 5.16, residual support = 20.1: * T HN GLU- 64 - HN LYS+ 63 2.63 +/- 0.60 99.485% * 99.9786% (0.92 10.00 5.16 20.11) = 100.000% kept HE22 GLN 102 - HN LYS+ 63 18.75 +/- 3.40 0.515% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.95, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 4.45, residual support = 28.8: * QG2 VAL 62 - HN LYS+ 63 3.35 +/- 0.59 47.537% * 62.0616% (0.94 5.26 33.38) = 65.394% kept HG3 LYS+ 63 - HN LYS+ 63 3.65 +/- 0.77 42.551% * 36.6493% (1.00 2.94 20.28) = 34.566% kept QG2 ILE 29 - HN LYS+ 63 9.33 +/- 2.42 3.582% * 0.2446% (0.98 0.02 0.02) = 0.019% HG12 ILE 29 - HN LYS+ 63 12.01 +/- 2.42 1.595% * 0.2304% (0.92 0.02 0.02) = 0.008% HG12 ILE 68 - HN LYS+ 63 14.13 +/- 1.50 0.690% * 0.2446% (0.98 0.02 0.02) = 0.004% QD1 LEU 17 - HN LYS+ 63 14.84 +/- 3.10 0.893% * 0.1514% (0.60 0.02 0.02) = 0.003% HG LEU 74 - HN LYS+ 63 17.03 +/- 3.10 0.489% * 0.1745% (0.70 0.02 0.02) = 0.002% QG2 VAL 99 - HN LYS+ 63 15.43 +/- 4.53 1.827% * 0.0437% (0.17 0.02 0.02) = 0.002% QG1 VAL 105 - HN LYS+ 63 19.33 +/- 3.26 0.378% * 0.1614% (0.64 0.02 0.02) = 0.001% QG2 VAL 73 - HN LYS+ 63 17.18 +/- 2.95 0.459% * 0.0385% (0.15 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.36, 7.83, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.587, support = 3.9, residual support = 6.75: * HB THR 61 - HN LYS+ 63 3.90 +/- 0.52 54.182% * 67.8323% (0.60 4.08 7.30) = 90.015% kept HA LYS+ 60 - HN LYS+ 63 6.65 +/- 0.77 13.944% * 28.5613% (0.45 2.33 1.78) = 9.754% kept HA1 GLY 26 - HN LYS+ 63 12.71 +/- 5.58 6.445% * 0.5467% (0.99 0.02 0.02) = 0.086% HA2 GLY 26 - HN LYS+ 63 12.42 +/- 4.95 4.687% * 0.4753% (0.86 0.02 0.02) = 0.055% HA ASN 57 - HN LYS+ 63 10.65 +/- 2.27 7.063% * 0.1869% (0.34 0.02 0.02) = 0.032% HA TRP 51 - HN LYS+ 63 10.96 +/- 3.64 10.045% * 0.0960% (0.17 0.02 0.02) = 0.024% HA VAL 73 - HN LYS+ 63 19.32 +/- 2.88 0.631% * 0.5440% (0.99 0.02 0.02) = 0.008% HA ASN 89 - HN LYS+ 63 19.68 +/- 2.60 0.616% * 0.4350% (0.79 0.02 0.02) = 0.007% HA LYS+ 117 - HN LYS+ 63 21.64 +/- 4.15 0.510% * 0.5183% (0.94 0.02 0.02) = 0.006% HA VAL 94 - HN LYS+ 63 20.66 +/- 3.08 0.770% * 0.2883% (0.52 0.02 0.02) = 0.005% HA THR 38 - HN LYS+ 63 18.92 +/- 2.38 0.681% * 0.3102% (0.56 0.02 0.02) = 0.005% HA ALA 37 - HN LYS+ 63 21.83 +/- 2.53 0.427% * 0.2056% (0.37 0.02 0.02) = 0.002% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.04, 7.83, 119.35 ppm): 16 chemical-shift based assignments, quality = 0.882, support = 5.29, residual support = 32.1: * HB VAL 62 - HN LYS+ 63 3.86 +/- 0.60 39.767% * 86.5859% (0.94 5.62 33.38) = 91.279% kept HG2 GLU- 64 - HN LYS+ 63 4.10 +/- 1.01 38.428% * 8.1555% (0.25 2.01 20.11) = 8.308% kept HB2 GLU- 45 - HN LYS+ 63 10.29 +/- 2.87 4.171% * 2.8791% (0.72 0.24 0.02) = 0.318% kept HB3 GLU- 45 - HN LYS+ 63 9.87 +/- 3.13 6.953% * 0.2723% (0.83 0.02 0.02) = 0.050% HB2 LYS+ 44 - HN LYS+ 63 11.35 +/- 3.03 3.179% * 0.1977% (0.60 0.02 0.02) = 0.017% HB3 PRO 31 - HN LYS+ 63 13.65 +/- 2.63 1.654% * 0.1977% (0.60 0.02 0.02) = 0.009% HB3 GLU- 75 - HN LYS+ 63 19.66 +/- 4.10 0.615% * 0.1960% (0.60 0.02 0.02) = 0.003% HG3 ARG+ 53 - HN LYS+ 63 13.88 +/- 3.93 2.318% * 0.0441% (0.13 0.02 0.02) = 0.003% HG3 PRO 86 - HN LYS+ 63 20.50 +/- 2.27 0.320% * 0.3084% (0.94 0.02 0.02) = 0.003% HB3 GLU- 107 - HN LYS+ 63 25.00 +/- 5.73 0.293% * 0.3084% (0.94 0.02 0.02) = 0.002% HB3 PRO 112 - HN LYS+ 63 21.11 +/- 4.03 0.550% * 0.1340% (0.41 0.02 0.02) = 0.002% HB2 PRO 112 - HN LYS+ 63 21.23 +/- 3.71 0.459% * 0.1587% (0.48 0.02 0.02) = 0.002% HB3 LYS+ 110 - HN LYS+ 63 24.19 +/- 5.24 0.216% * 0.3252% (0.99 0.02 0.02) = 0.002% HG2 PRO 116 - HN LYS+ 63 20.82 +/- 3.28 0.327% * 0.1223% (0.37 0.02 0.02) = 0.001% HB2 GLU- 18 - HN LYS+ 63 18.02 +/- 2.86 0.476% * 0.0645% (0.20 0.02 0.02) = 0.001% HB VAL 105 - HN LYS+ 63 22.56 +/- 3.78 0.274% * 0.0503% (0.15 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.44, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.979, support = 1.07, residual support = 1.53: HB3 LYS+ 60 - HN LYS+ 63 5.82 +/- 1.54 46.277% * 71.2608% (1.00 1.21 1.78) = 81.185% kept HG3 LYS+ 55 - HN LYS+ 63 8.98 +/- 4.30 31.382% * 23.9620% (0.92 0.44 0.46) = 18.512% kept HD3 LYS+ 44 - HN LYS+ 63 12.48 +/- 3.37 7.263% * 0.7133% (0.60 0.02 0.02) = 0.128% kept HG LEU 90 - HN LYS+ 63 21.77 +/- 5.86 2.065% * 1.1657% (0.99 0.02 0.02) = 0.059% HD3 LYS+ 113 - HN LYS+ 63 21.41 +/- 3.99 1.033% * 1.0548% (0.89 0.02 0.02) = 0.027% QB ALA 42 - HN LYS+ 63 11.73 +/- 1.65 4.380% * 0.2060% (0.17 0.02 0.02) = 0.022% HG LEU 74 - HN LYS+ 63 17.03 +/- 3.10 2.242% * 0.4004% (0.34 0.02 0.02) = 0.022% QG2 THR 38 - HN LYS+ 63 14.56 +/- 2.15 3.301% * 0.2618% (0.22 0.02 0.02) = 0.021% HG3 LYS+ 108 - HN LYS+ 63 27.13 +/- 6.89 0.953% * 0.7133% (0.60 0.02 0.02) = 0.017% QB ALA 37 - HN LYS+ 63 18.90 +/- 1.99 1.104% * 0.2618% (0.22 0.02 0.02) = 0.007% Distance limit 4.90 A violated in 0 structures by 0.16 A, kept. Peak 682 (8.74, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 6.87, residual support = 32.7: * T HN VAL 62 - HN LYS+ 63 2.76 +/- 0.16 92.318% * 76.4330% (0.64 10.00 7.00 33.38) = 97.902% kept T HN GLU- 56 - HN LYS+ 63 9.63 +/- 3.06 6.455% * 23.4050% (0.89 10.00 0.44 0.02) = 2.096% kept HN ILE 101 - HN LYS+ 63 17.57 +/- 3.96 0.669% * 0.1091% (0.92 1.00 0.02 0.02) = 0.001% HN PHE 34 - HN LYS+ 63 18.16 +/- 2.77 0.558% * 0.0530% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.43, 7.83, 119.35 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 5.69, residual support = 33.4: * O HA VAL 62 - HN LYS+ 63 3.45 +/- 0.11 67.368% * 99.4469% (0.68 10.0 5.69 33.38) = 99.983% kept HB2 SER 69 - HN LYS+ 63 13.84 +/- 2.41 2.312% * 0.1419% (0.98 1.0 0.02 0.02) = 0.005% HB3 TRP 51 - HN LYS+ 63 11.45 +/- 4.31 16.240% * 0.0196% (0.13 1.0 0.02 0.02) = 0.005% HA ILE 48 - HN LYS+ 63 7.37 +/- 1.58 12.059% * 0.0239% (0.16 1.0 0.02 0.02) = 0.004% HA THR 39 - HN LYS+ 63 17.25 +/- 2.08 0.662% * 0.1435% (0.99 1.0 0.02 0.02) = 0.001% HB THR 79 - HN LYS+ 63 26.71 +/- 5.11 0.304% * 0.1397% (0.96 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 63 19.68 +/- 2.60 0.484% * 0.0523% (0.36 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN LYS+ 63 24.91 +/- 5.10 0.572% * 0.0322% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 684 (8.75, 8.76, 119.28 ppm): 1 diagonal assignment: * HN PHE 34 - HN PHE 34 (0.73) kept Peak 685 (7.31, 8.76, 119.28 ppm): 7 chemical-shift based assignments, quality = 0.832, support = 4.24, residual support = 49.9: * QD PHE 34 - HN PHE 34 2.97 +/- 0.54 69.414% * 55.2774% (0.90 4.31 49.87) = 85.734% kept QE PHE 34 - HN PHE 34 4.74 +/- 0.69 18.240% * 26.7497% (0.45 4.17 49.87) = 10.902% kept HZ PHE 34 - HN PHE 34 6.18 +/- 0.83 8.730% * 17.1593% (0.45 2.68 49.87) = 3.347% kept HN VAL 47 - HN PHE 34 13.55 +/- 2.82 1.454% * 0.2704% (0.94 0.02 0.02) = 0.009% HN ILE 48 - HN PHE 34 13.93 +/- 2.23 1.188% * 0.1391% (0.49 0.02 0.02) = 0.004% HN ARG+ 84 - HN PHE 34 18.71 +/- 3.09 0.489% * 0.2759% (0.96 0.02 0.02) = 0.003% HZ2 TRP 51 - HN PHE 34 18.07 +/- 2.38 0.485% * 0.1282% (0.45 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 686 (4.91, 8.76, 119.28 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 3.35, residual support = 12.9: * O HA ALA 33 - HN PHE 34 2.22 +/- 0.04 91.363% * 99.7798% (0.94 10.0 3.35 12.89) = 99.996% kept HA HIS+ 98 - HN PHE 34 11.91 +/- 3.85 2.914% * 0.0881% (0.83 1.0 0.02 0.02) = 0.003% HA SER 69 - HN PHE 34 9.16 +/- 2.69 3.951% * 0.0163% (0.15 1.0 0.02 0.02) = 0.001% HA GLN 102 - HN PHE 34 14.56 +/- 2.64 0.589% * 0.0998% (0.94 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN PHE 34 13.47 +/- 3.40 1.184% * 0.0160% (0.15 1.0 0.02 0.12) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.60, 8.76, 119.28 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.02, residual support = 49.9: * O HB2 PHE 34 - HN PHE 34 3.30 +/- 0.45 86.549% * 99.7286% (1.00 10.0 4.02 49.87) = 99.988% kept HB3 ASP- 36 - HN PHE 34 8.66 +/- 0.99 6.247% * 0.0872% (0.87 1.0 0.02 0.02) = 0.006% HA1 GLY 58 - HN PHE 34 17.65 +/- 3.86 3.059% * 0.0984% (0.99 1.0 0.02 0.02) = 0.003% HE2 LYS+ 20 - HN PHE 34 11.31 +/- 2.24 3.784% * 0.0410% (0.41 1.0 0.02 0.81) = 0.002% HB2 ASP- 25 - HN PHE 34 21.84 +/- 1.72 0.361% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.13, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 3.41, residual support = 14.6: * QB ALA 33 - HN PHE 34 3.34 +/- 0.22 58.585% * 52.8394% (0.99 3.61 12.89) = 89.104% kept HG3 LYS+ 32 - HN PHE 34 7.05 +/- 1.09 9.892% * 30.9376% (0.99 2.11 35.82) = 8.809% kept QG2 THR 96 - HN PHE 34 8.27 +/- 4.21 27.313% * 1.5325% (0.76 0.14 0.02) = 1.205% kept HG LEU 74 - HN PHE 34 11.55 +/- 2.20 2.123% * 14.3221% (1.00 0.97 0.02) = 0.875% kept QG2 THR 61 - HN PHE 34 14.33 +/- 2.78 1.723% * 0.0736% (0.25 0.02 0.02) = 0.004% HD3 LYS+ 111 - HN PHE 34 23.67 +/- 3.99 0.363% * 0.2947% (1.00 0.02 0.02) = 0.003% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 689 (5.01, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 3.78, residual support = 49.9: * O HA PHE 34 - HN PHE 34 2.92 +/- 0.03 94.339% * 99.9236% (1.00 10.0 3.78 49.87) = 99.995% kept HA ILE 68 - HN PHE 34 8.39 +/- 1.30 5.661% * 0.0764% (0.76 1.0 0.02 0.02) = 0.005% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 690 (3.15, 8.76, 119.28 ppm): 10 chemical-shift based assignments, quality = 0.627, support = 3.93, residual support = 47.2: * O HB3 PHE 34 - HN PHE 34 2.82 +/- 0.63 60.321% * 86.0106% (0.61 10.0 4.05 49.87) = 94.529% kept HD3 PRO 35 - HN PHE 34 4.38 +/- 0.49 22.650% * 12.8850% (1.00 1.0 1.82 0.11) = 5.317% kept HB3 HIS+ 98 - HN PHE 34 11.96 +/- 4.27 11.158% * 0.7359% (0.76 1.0 0.14 0.02) = 0.150% kept HE3 LYS+ 72 - HN PHE 34 10.51 +/- 3.53 3.192% * 0.0394% (0.28 1.0 0.02 0.02) = 0.002% HD2 ARG+ 53 - HN PHE 34 21.00 +/- 3.59 0.244% * 0.1369% (0.96 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN PHE 34 17.65 +/- 3.86 0.714% * 0.0328% (0.23 1.0 0.02 0.02) = 0.000% HD3 ARG+ 84 - HN PHE 34 18.23 +/- 3.70 0.531% * 0.0438% (0.31 1.0 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN PHE 34 22.98 +/- 6.41 0.680% * 0.0281% (0.20 1.0 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN PHE 34 21.41 +/- 5.94 0.322% * 0.0438% (0.31 1.0 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN PHE 34 24.84 +/- 4.81 0.189% * 0.0438% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 691 (8.98, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 2.07, residual support = 3.26: HN LEU 17 - HN PHE 34 9.44 +/- 3.86 52.434% * 78.8918% (0.73 2.37 3.98) = 80.469% kept HN MET 97 - HN PHE 34 9.99 +/- 4.05 47.566% * 21.1082% (0.53 0.87 0.29) = 19.531% kept Distance limit 5.09 A violated in 9 structures by 1.64 A, kept. Peak 692 (4.73, 8.18, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.225, support = 2.26, residual support = 5.02: O HA MET 118 - HN ASN 119 2.61 +/- 0.39 81.499% * 95.9073% (0.23 10.0 2.27 5.04) = 99.625% kept HA MET 118 - HN LYS+ 120 5.51 +/- 1.03 12.343% * 2.2651% (0.25 1.0 0.43 0.02) = 0.356% kept HA PRO 31 - HN ASN 119 18.45 +/- 4.96 0.815% * 0.3770% (0.89 1.0 0.02 0.02) = 0.004% HA2 GLY 30 - HN ASN 119 17.76 +/- 4.82 0.988% * 0.2939% (0.69 1.0 0.02 0.02) = 0.004% HA PRO 31 - HN LYS+ 120 19.15 +/- 5.36 0.672% * 0.4167% (0.98 1.0 0.02 0.02) = 0.004% HA2 GLY 30 - HN LYS+ 120 18.73 +/- 4.89 0.563% * 0.3249% (0.76 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN ASN 119 12.87 +/- 3.48 1.434% * 0.1211% (0.28 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN LYS+ 120 13.00 +/- 3.66 1.227% * 0.1338% (0.31 1.0 0.02 0.02) = 0.002% HA VAL 40 - HN LYS+ 120 22.48 +/- 4.72 0.225% * 0.0841% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN ASN 119 22.09 +/- 4.29 0.235% * 0.0761% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.71, 8.18, 119.35 ppm): 8 chemical-shift based assignments, quality = 0.357, support = 0.02, residual support = 0.02: HB ILE 48 - HN LYS+ 120 20.98 +/- 5.16 8.386% * 23.4043% (0.61 0.02 0.02) = 17.097% kept HB ILE 48 - HN ASN 119 19.98 +/- 4.34 9.128% * 21.1771% (0.55 0.02 0.02) = 16.838% kept HB VAL 99 - HN LYS+ 120 18.30 +/- 5.74 17.273% * 10.7287% (0.28 0.02 0.02) = 16.142% kept HB VAL 99 - HN ASN 119 17.89 +/- 5.24 16.814% * 9.7077% (0.25 0.02 0.02) = 14.218% kept HD3 LYS+ 55 - HN LYS+ 120 21.28 +/- 6.13 10.084% * 10.7287% (0.28 0.02 0.02) = 9.423% kept HB3 GLU- 50 - HN LYS+ 120 19.38 +/- 6.56 13.704% * 7.6363% (0.20 0.02 0.02) = 9.116% kept HB3 GLU- 50 - HN ASN 119 18.17 +/- 6.23 14.957% * 6.9096% (0.18 0.02 0.02) = 9.002% kept HD3 LYS+ 55 - HN ASN 119 20.50 +/- 5.25 9.654% * 9.7077% (0.25 0.02 0.02) = 8.163% kept Distance limit 4.39 A violated in 19 structures by 6.96 A, eliminated. Peak unassigned. Peak 694 (2.78, 8.18, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.843, support = 1.65, residual support = 9.5: O HB2 ASN 119 - HN ASN 119 3.40 +/- 0.52 48.324% * 87.9635% (0.83 10.0 1.62 10.47) = 90.328% kept HB2 ASN 119 - HN LYS+ 120 3.68 +/- 0.85 40.285% * 11.2768% (0.92 1.0 1.88 0.39) = 9.654% kept HA1 GLY 58 - HN ASN 119 19.23 +/- 5.64 1.845% * 0.1065% (0.82 1.0 0.02 0.02) = 0.004% HB3 ASN 89 - HN LYS+ 120 12.82 +/- 3.55 1.845% * 0.0993% (0.76 1.0 0.02 0.02) = 0.004% HB3 ASN 89 - HN ASN 119 12.75 +/- 3.44 1.805% * 0.0898% (0.69 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HN LYS+ 120 20.59 +/- 5.92 0.821% * 0.1177% (0.91 1.0 0.02 0.02) = 0.002% HB3 ASN 57 - HN ASN 119 21.47 +/- 5.76 0.635% * 0.1085% (0.83 1.0 0.02 0.02) = 0.001% HA2 GLY 58 - HN ASN 119 19.68 +/- 5.75 1.781% * 0.0327% (0.25 1.0 0.02 0.02) = 0.001% HB3 ASN 57 - HN LYS+ 120 22.81 +/- 6.09 0.469% * 0.1199% (0.92 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN LYS+ 120 21.14 +/- 6.84 0.884% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN LYS+ 120 21.07 +/- 6.04 0.621% * 0.0361% (0.28 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASN 119 20.87 +/- 6.18 0.685% * 0.0233% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 695 (4.65, 8.18, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.685, support = 2.2, residual support = 4.48: O HA LYS+ 120 - HN LYS+ 120 2.60 +/- 0.29 76.057% * 93.4458% (0.69 10.0 2.21 4.53) = 98.791% kept HA LYS+ 120 - HN ASN 119 5.02 +/- 0.84 14.463% * 5.9794% (0.62 1.0 1.41 0.39) = 1.202% kept HA TYR 83 - HN LYS+ 120 13.67 +/- 5.29 3.594% * 0.0269% (0.20 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN ASN 119 15.88 +/- 3.65 0.709% * 0.1188% (0.87 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ASN 119 12.87 +/- 3.48 1.513% * 0.0502% (0.37 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN LYS+ 120 16.78 +/- 4.05 0.498% * 0.1313% (0.96 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 120 13.00 +/- 3.66 1.082% * 0.0555% (0.41 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN ASN 119 13.92 +/- 4.39 1.516% * 0.0244% (0.18 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN LYS+ 120 24.95 +/- 7.43 0.295% * 0.0880% (0.65 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN ASN 119 25.06 +/- 6.61 0.275% * 0.0796% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 696 (8.18, 8.18, 119.35 ppm): 2 diagonal assignments: HN LYS+ 120 - HN LYS+ 120 (0.98) kept HN ASN 119 - HN ASN 119 (0.62) kept Peak 697 (1.88, 8.18, 119.35 ppm): 18 chemical-shift based assignments, quality = 0.766, support = 1.79, residual support = 4.13: HG3 LYS+ 120 - HN LYS+ 120 4.11 +/- 0.66 23.270% * 46.7568% (1.00 1.59 4.53) = 59.692% kept HB3 MET 118 - HN ASN 119 3.92 +/- 0.49 25.213% * 19.8517% (0.25 2.69 5.04) = 27.460% kept HG3 LYS+ 120 - HN ASN 119 6.41 +/- 0.99 8.004% * 24.0544% (0.90 0.91 0.39) = 10.563% kept HB3 MET 118 - HN LYS+ 120 6.53 +/- 0.87 6.508% * 2.2923% (0.28 0.28 0.02) = 0.818% kept HB3 GLN 102 - HN LYS+ 120 13.48 +/- 4.63 5.964% * 2.0006% (0.15 0.44 0.18) = 0.655% kept HB3 GLN 102 - HN ASN 119 12.99 +/- 4.34 2.836% * 1.9570% (0.14 0.48 0.38) = 0.304% kept HB3 ARG+ 84 - HN LYS+ 120 12.91 +/- 4.35 6.620% * 0.5862% (1.00 0.02 0.02) = 0.213% kept HB3 ARG+ 84 - HN ASN 119 12.61 +/- 3.49 2.970% * 0.5304% (0.90 0.02 0.02) = 0.086% HG2 GLU- 18 - HN ASN 119 14.91 +/- 4.90 2.700% * 0.3860% (0.66 0.02 0.02) = 0.057% HB3 CYS 123 - HN LYS+ 120 9.66 +/- 1.73 2.581% * 0.2859% (0.49 0.02 0.02) = 0.040% HB3 CYS 123 - HN ASN 119 10.96 +/- 2.32 1.849% * 0.2587% (0.44 0.02 0.02) = 0.026% HG2 GLU- 18 - HN LYS+ 120 15.51 +/- 5.29 1.049% * 0.4266% (0.73 0.02 0.02) = 0.025% HB2 PRO 104 - HN ASN 119 13.92 +/- 4.72 3.614% * 0.1052% (0.18 0.02 0.02) = 0.021% HB2 PRO 104 - HN LYS+ 120 13.92 +/- 5.23 2.483% * 0.1163% (0.20 0.02 0.02) = 0.016% HB3 GLU- 54 - HN LYS+ 120 20.23 +/- 7.93 1.588% * 0.1029% (0.17 0.02 0.02) = 0.009% HB3 LYS+ 72 - HN LYS+ 120 17.56 +/- 4.36 1.113% * 0.1029% (0.17 0.02 0.02) = 0.006% HB3 GLU- 54 - HN ASN 119 19.27 +/- 7.14 1.074% * 0.0931% (0.16 0.02 0.02) = 0.005% HB3 LYS+ 72 - HN ASN 119 17.39 +/- 3.75 0.564% * 0.0931% (0.16 0.02 0.02) = 0.003% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.25, 8.18, 119.35 ppm): 18 chemical-shift based assignments, quality = 0.278, support = 2.1, residual support = 4.65: HG3 MET 118 - HN ASN 119 3.61 +/- 0.67 47.288% * 63.9328% (0.28 2.25 5.04) = 91.958% kept HG3 MET 118 - HN LYS+ 120 6.37 +/- 1.39 11.268% * 13.1335% (0.31 0.42 0.02) = 4.501% kept HG3 GLU- 107 - HN LYS+ 120 16.33 +/- 6.69 10.701% * 8.2359% (0.17 0.46 0.62) = 2.681% kept HB VAL 80 - HN LYS+ 120 16.46 +/- 6.28 2.633% * 1.9637% (0.96 0.02 0.02) = 0.157% kept HG2 GLU- 56 - HN LYS+ 120 22.24 +/- 7.40 2.186% * 1.8783% (0.92 0.02 0.02) = 0.125% kept HG3 GLU- 75 - HN LYS+ 120 16.86 +/- 6.72 2.230% * 1.3163% (0.65 0.02 0.02) = 0.089% HG3 GLU- 75 - HN ASN 119 16.56 +/- 6.23 2.214% * 1.1910% (0.58 0.02 0.02) = 0.080% HA1 GLY 58 - HN ASN 119 19.23 +/- 5.64 3.188% * 0.7558% (0.37 0.02 0.02) = 0.073% HB VAL 80 - HN ASN 119 16.71 +/- 5.13 1.120% * 1.7768% (0.87 0.02 0.02) = 0.061% HG2 GLU- 56 - HN ASN 119 20.90 +/- 6.64 1.097% * 1.6996% (0.83 0.02 0.02) = 0.057% HG3 GLU- 18 - HN ASN 119 14.76 +/- 5.18 4.697% * 0.3644% (0.18 0.02 0.02) = 0.052% HG3 GLU- 18 - HN LYS+ 120 15.25 +/- 5.53 2.737% * 0.4027% (0.20 0.02 0.02) = 0.034% HA1 GLY 58 - HN LYS+ 120 20.59 +/- 5.92 1.222% * 0.8353% (0.41 0.02 0.02) = 0.031% HB3 PRO 52 - HN LYS+ 120 21.19 +/- 7.32 1.187% * 0.8365% (0.41 0.02 0.02) = 0.030% HB3 PRO 52 - HN ASN 119 20.20 +/- 6.48 0.927% * 0.7569% (0.37 0.02 0.02) = 0.021% HB2 GLU- 50 - HN LYS+ 120 19.86 +/- 6.10 1.970% * 0.3140% (0.15 0.02 0.02) = 0.019% HG3 GLU- 107 - HN ASN 119 17.13 +/- 5.68 1.844% * 0.3224% (0.16 0.02 0.14) = 0.018% HB2 GLU- 50 - HN ASN 119 18.70 +/- 5.74 1.492% * 0.2841% (0.14 0.02 0.02) = 0.013% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 699 (2.08, 8.18, 119.35 ppm): 22 chemical-shift based assignments, quality = 0.996, support = 1.42, residual support = 4.42: O HB3 LYS+ 120 - HN LYS+ 120 3.34 +/- 0.45 51.250% * 91.2548% (1.00 10.0 1.43 4.53) = 97.369% kept HB3 LYS+ 120 - HN ASN 119 5.49 +/- 1.19 16.810% * 7.3863% (0.90 1.0 1.27 0.39) = 2.585% kept HB3 GLU- 75 - HN LYS+ 120 16.62 +/- 5.94 3.143% * 0.1213% (0.95 1.0 0.02 0.02) = 0.008% HB VAL 87 - HN LYS+ 120 12.11 +/- 3.83 5.408% * 0.0437% (0.34 1.0 0.02 0.02) = 0.005% HG3 ARG+ 53 - HN LYS+ 120 19.75 +/- 8.06 2.021% * 0.1070% (0.83 1.0 0.02 0.02) = 0.004% HB VAL 87 - HN ASN 119 11.26 +/- 3.41 5.451% * 0.0395% (0.31 1.0 0.02 0.02) = 0.004% HB3 GLU- 75 - HN ASN 119 16.30 +/- 5.36 1.912% * 0.1097% (0.86 1.0 0.02 0.02) = 0.004% HG3 ARG+ 53 - HN ASN 119 18.68 +/- 7.52 1.528% * 0.0968% (0.75 1.0 0.02 0.02) = 0.003% HD3 LYS+ 110 - HN LYS+ 120 16.07 +/- 4.80 1.183% * 0.1025% (0.80 1.0 0.02 0.02) = 0.003% HB2 LYS+ 110 - HN ASN 119 15.27 +/- 3.92 1.439% * 0.0841% (0.66 1.0 0.02 0.02) = 0.003% HB2 LYS+ 110 - HN LYS+ 120 15.74 +/- 4.69 1.283% * 0.0930% (0.73 1.0 0.02 0.02) = 0.002% HD3 LYS+ 110 - HN ASN 119 15.70 +/- 4.09 1.105% * 0.0928% (0.72 1.0 0.02 0.02) = 0.002% HB VAL 125 - HN ASN 119 15.72 +/- 3.23 1.160% * 0.0703% (0.55 1.0 0.02 0.02) = 0.002% HB VAL 125 - HN LYS+ 120 14.79 +/- 2.37 1.035% * 0.0777% (0.61 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN ASN 119 19.23 +/- 5.64 2.104% * 0.0186% (0.15 1.0 0.02 0.02) = 0.001% HB2 LEU 43 - HN LYS+ 120 19.87 +/- 3.91 0.387% * 0.0828% (0.65 1.0 0.02 0.02) = 0.001% HB2 LEU 43 - HN ASN 119 19.27 +/- 3.58 0.421% * 0.0750% (0.58 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - HN LYS+ 120 22.68 +/- 4.82 0.713% * 0.0253% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 120 20.59 +/- 5.92 0.634% * 0.0206% (0.16 1.0 0.02 0.02) = 0.000% HB VAL 65 - HN LYS+ 120 24.39 +/- 5.31 0.285% * 0.0395% (0.31 1.0 0.02 0.02) = 0.000% HB VAL 65 - HN ASN 119 23.57 +/- 5.40 0.315% * 0.0358% (0.28 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ASN 119 21.87 +/- 4.81 0.415% * 0.0229% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 700 (4.12, 8.25, 118.98 ppm): 20 chemical-shift based assignments, quality = 0.825, support = 3.38, residual support = 17.9: * O HA VAL 105 - HN THR 106 2.33 +/- 0.11 53.532% * 36.3868% (0.68 10.0 4.23 18.28) = 51.591% kept O HB THR 106 - HN THR 106 2.92 +/- 0.57 33.946% * 52.9720% (0.99 10.0 2.47 17.67) = 47.627% kept HA ASN 89 - HN THR 106 7.61 +/- 1.53 2.534% * 8.8434% (0.98 1.0 3.37 6.41) = 0.594% kept HB2 SER 88 - HN THR 106 8.99 +/- 3.34 5.166% * 1.3585% (0.22 1.0 2.30 0.26) = 0.186% kept HB THR 106 - HN LYS+ 81 14.20 +/- 4.65 0.777% * 0.0348% (0.65 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN LYS+ 81 13.06 +/- 3.39 0.874% * 0.0239% (0.45 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 81 13.44 +/- 2.18 0.442% * 0.0345% (0.64 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN THR 106 14.19 +/- 4.85 0.660% * 0.0218% (0.41 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN THR 106 15.79 +/- 5.34 0.458% * 0.0181% (0.34 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN THR 106 21.91 +/- 6.41 0.203% * 0.0321% (0.60 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN THR 106 22.43 +/- 5.16 0.110% * 0.0519% (0.97 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 106 20.02 +/- 3.26 0.160% * 0.0313% (0.58 1.0 0.02 0.02) = 0.000% HA THR 46 - HN THR 106 21.99 +/- 3.41 0.083% * 0.0489% (0.91 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN LYS+ 81 17.84 +/- 3.18 0.221% * 0.0143% (0.27 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 81 19.26 +/- 4.20 0.266% * 0.0119% (0.22 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 81 25.86 +/- 5.38 0.092% * 0.0342% (0.64 1.0 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 81 24.02 +/- 4.79 0.066% * 0.0322% (0.60 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 81 16.05 +/- 2.66 0.264% * 0.0078% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 81 22.22 +/- 3.58 0.077% * 0.0206% (0.38 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 81 25.18 +/- 5.52 0.070% * 0.0211% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.25, 8.26, 118.98 ppm): 2 diagonal assignments: * HN THR 106 - HN THR 106 (0.98) kept HN LYS+ 81 - HN LYS+ 81 (0.35) kept Peak 703 (4.28, 8.25, 118.98 ppm): 30 chemical-shift based assignments, quality = 0.904, support = 3.71, residual support = 17.2: * O HA THR 106 - HN THR 106 2.90 +/- 0.05 42.634% * 76.0817% (0.91 10.0 3.75 17.67) = 96.898% kept HA ASN 89 - HN THR 106 7.61 +/- 1.53 4.095% * 12.2037% (0.87 1.0 3.37 6.41) = 1.493% kept HA VAL 73 - HN THR 106 10.57 +/- 3.79 5.483% * 5.8041% (0.68 1.0 2.05 0.39) = 0.951% kept HA PRO 104 - HN THR 106 6.13 +/- 0.47 4.896% * 1.5186% (0.34 1.0 1.08 0.43) = 0.222% kept HA ALA 91 - HN THR 106 8.73 +/- 2.80 4.872% * 1.1663% (0.91 1.0 0.31 0.02) = 0.170% kept HA ARG+ 84 - HN LYS+ 81 7.24 +/- 1.12 3.371% * 1.4250% (0.52 1.0 0.66 5.54) = 0.144% kept HA VAL 73 - HN LYS+ 81 12.86 +/- 2.77 2.996% * 0.8273% (0.45 1.0 0.44 0.02) = 0.074% HA SER 85 - HN THR 106 8.55 +/- 3.07 8.039% * 0.0739% (0.88 1.0 0.02 0.02) = 0.018% HA LEU 90 - HN THR 106 9.25 +/- 2.52 3.647% * 0.0660% (0.79 1.0 0.02 0.02) = 0.007% HA ARG+ 84 - HN THR 106 10.12 +/- 3.93 3.496% * 0.0660% (0.79 1.0 0.02 0.47) = 0.007% HA GLU- 75 - HN THR 106 11.93 +/- 3.90 3.705% * 0.0401% (0.48 1.0 0.02 0.02) = 0.004% HA THR 106 - HN LYS+ 81 14.08 +/- 4.77 1.844% * 0.0501% (0.60 1.0 0.02 0.02) = 0.003% HA PRO 104 - HN LYS+ 81 12.75 +/- 3.65 3.240% * 0.0185% (0.22 1.0 0.02 0.02) = 0.002% HA SER 85 - HN LYS+ 81 10.03 +/- 1.15 1.219% * 0.0486% (0.58 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN LYS+ 81 10.09 +/- 1.55 1.698% * 0.0264% (0.32 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 81 13.44 +/- 2.18 0.656% * 0.0476% (0.57 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN THR 106 21.84 +/- 5.95 0.304% * 0.0739% (0.88 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 81 15.86 +/- 2.85 0.420% * 0.0501% (0.60 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN LYS+ 81 14.96 +/- 2.91 0.479% * 0.0434% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN LYS+ 81 23.95 +/- 6.24 0.373% * 0.0453% (0.54 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN THR 106 22.69 +/- 4.75 0.170% * 0.0739% (0.88 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN THR 106 22.23 +/- 4.15 0.181% * 0.0688% (0.82 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN THR 106 14.26 +/- 3.48 0.651% * 0.0163% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 25.96 +/- 4.93 0.125% * 0.0486% (0.58 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 81 25.09 +/- 5.07 0.125% * 0.0486% (0.58 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 23.32 +/- 5.89 0.229% * 0.0229% (0.27 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 81 16.41 +/- 3.23 0.412% * 0.0107% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 26.96 +/- 5.63 0.213% * 0.0151% (0.18 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 17.25 +/- 2.51 0.251% * 0.0112% (0.13 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 19.16 +/- 2.55 0.175% * 0.0073% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 705 (0.91, 8.25, 118.98 ppm): 30 chemical-shift based assignments, quality = 0.6, support = 4.36, residual support = 18.2: * QG2 VAL 105 - HN THR 106 3.74 +/- 0.47 14.574% * 47.2441% (0.88 4.57 18.28) = 51.801% kept QG1 VAL 80 - HN LYS+ 81 3.82 +/- 0.61 16.195% * 19.9392% (0.34 5.00 20.78) = 24.294% kept QG1 VAL 105 - HN THR 106 2.68 +/- 0.83 35.625% * 7.4067% (0.17 3.67 18.28) = 19.851% kept HG LEU 74 - HN THR 106 11.75 +/- 3.40 2.211% * 13.4749% (0.57 2.02 1.92) = 2.241% kept QG2 VAL 73 - HN THR 106 8.65 +/- 3.33 2.316% * 5.2764% (0.68 0.67 0.39) = 0.919% kept QG2 VAL 87 - HN THR 106 9.87 +/- 2.42 3.075% * 2.1226% (0.97 0.19 0.02) = 0.491% kept QG2 VAL 73 - HN LYS+ 81 10.38 +/- 2.63 1.836% * 1.0566% (0.45 0.20 0.02) = 0.146% kept HG LEU 74 - HN LYS+ 81 12.70 +/- 2.66 0.797% * 1.2254% (0.38 0.28 0.02) = 0.074% QD1 LEU 67 - HN LYS+ 81 18.14 +/- 4.49 3.781% * 0.1463% (0.63 0.02 0.02) = 0.042% HG13 ILE 68 - HN THR 106 14.76 +/- 3.63 1.993% * 0.2284% (0.98 0.02 0.02) = 0.034% QG1 VAL 80 - HN THR 106 11.09 +/- 3.38 1.982% * 0.1212% (0.52 0.02 0.02) = 0.018% QG2 VAL 105 - HN LYS+ 81 11.45 +/- 3.03 1.145% * 0.1359% (0.58 0.02 0.02) = 0.012% QD1 LEU 17 - HN THR 106 10.20 +/- 3.04 3.259% * 0.0456% (0.20 0.02 0.02) = 0.011% QG2 VAL 87 - HN LYS+ 81 13.58 +/- 2.48 0.997% * 0.1486% (0.64 0.02 0.02) = 0.011% QG2 VAL 99 - HN LYS+ 81 11.60 +/- 3.41 1.405% * 0.0981% (0.42 0.02 0.02) = 0.010% QG1 VAL 122 - HN THR 106 13.08 +/- 5.53 1.047% * 0.0865% (0.37 0.02 0.02) = 0.007% QD1 LEU 67 - HN THR 106 16.18 +/- 3.44 0.403% * 0.2224% (0.95 0.02 0.02) = 0.007% QG1 VAL 122 - HN LYS+ 81 14.35 +/- 7.11 1.471% * 0.0569% (0.24 0.02 0.02) = 0.006% QG1 VAL 47 - HN THR 106 17.66 +/- 2.96 0.239% * 0.2127% (0.91 0.02 0.02) = 0.004% QG2 VAL 99 - HN THR 106 14.37 +/- 2.23 0.290% * 0.1490% (0.64 0.02 0.02) = 0.003% QG1 VAL 105 - HN LYS+ 81 11.50 +/- 3.73 1.500% * 0.0265% (0.11 0.02 0.02) = 0.003% HG13 ILE 68 - HN LYS+ 81 17.22 +/- 2.57 0.257% * 0.1502% (0.64 0.02 0.02) = 0.003% QD1 LEU 17 - HN LYS+ 81 12.82 +/- 3.85 1.128% * 0.0300% (0.13 0.02 0.02) = 0.003% QG2 VAL 125 - HN LYS+ 81 18.54 +/- 7.56 0.905% * 0.0337% (0.14 0.02 0.02) = 0.002% QG1 VAL 47 - HN LYS+ 81 19.31 +/- 3.16 0.203% * 0.1399% (0.60 0.02 0.02) = 0.002% QG1 VAL 40 - HN THR 106 17.63 +/- 3.60 0.536% * 0.0456% (0.20 0.02 0.02) = 0.002% QG2 VAL 125 - HN THR 106 17.86 +/- 6.05 0.341% * 0.0513% (0.22 0.02 0.02) = 0.001% QG2 VAL 47 - HN THR 106 18.66 +/- 3.13 0.160% * 0.0575% (0.25 0.02 0.02) = 0.001% QG2 VAL 47 - HN LYS+ 81 20.21 +/- 3.40 0.169% * 0.0378% (0.16 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 81 19.90 +/- 3.93 0.161% * 0.0300% (0.13 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.00, 8.25, 118.98 ppm): 26 chemical-shift based assignments, quality = 0.8, support = 4.26, residual support = 17.3: * HB VAL 105 - HN THR 106 3.90 +/- 0.49 39.751% * 71.0521% (0.82 4.42 18.28) = 94.674% kept HG3 PRO 104 - HN THR 106 7.77 +/- 0.97 7.777% * 9.7423% (0.22 2.27 0.43) = 2.540% kept HB2 LYS+ 108 - HN THR 106 8.13 +/- 1.25 5.787% * 10.0983% (0.68 0.76 0.22) = 1.959% kept HB3 GLU- 75 - HN THR 106 12.82 +/- 3.30 2.735% * 2.7219% (0.24 0.57 0.02) = 0.250% kept HB3 GLU- 75 - HN LYS+ 81 10.97 +/- 1.94 3.519% * 1.3414% (0.16 0.43 0.02) = 0.158% kept HB3 PRO 112 - HN LYS+ 81 15.74 +/- 5.28 2.555% * 1.8062% (0.32 0.29 0.02) = 0.155% kept HG2 PRO 86 - HN THR 106 9.62 +/- 2.91 8.102% * 0.3557% (0.91 0.02 0.02) = 0.097% HB2 LYS+ 108 - HN LYS+ 81 17.33 +/- 5.71 4.087% * 0.1741% (0.45 0.02 0.02) = 0.024% HB2 GLU- 18 - HN THR 106 12.87 +/- 3.19 2.102% * 0.2945% (0.75 0.02 0.02) = 0.021% HB VAL 105 - HN LYS+ 81 13.42 +/- 3.64 2.516% * 0.2117% (0.54 0.02 0.02) = 0.018% HB3 PRO 112 - HN THR 106 12.03 +/- 2.90 2.640% * 0.1875% (0.48 0.02 0.02) = 0.017% HG2 PRO 116 - HN THR 106 11.98 +/- 2.89 2.152% * 0.2027% (0.52 0.02 0.02) = 0.015% HB2 PRO 112 - HN THR 106 12.26 +/- 2.95 2.601% * 0.1584% (0.41 0.02 0.02) = 0.014% HG2 PRO 86 - HN LYS+ 81 12.85 +/- 1.97 1.712% * 0.2340% (0.60 0.02 0.02) = 0.013% HB2 GLU- 18 - HN LYS+ 81 16.16 +/- 3.98 1.659% * 0.1937% (0.50 0.02 0.02) = 0.011% HG2 PRO 116 - HN LYS+ 81 14.45 +/- 2.94 2.262% * 0.1334% (0.34 0.02 0.02) = 0.010% HB2 PRO 112 - HN LYS+ 81 15.79 +/- 4.95 1.694% * 0.1042% (0.27 0.02 0.02) = 0.006% HB3 PRO 31 - HN THR 106 16.46 +/- 3.75 1.326% * 0.1189% (0.30 0.02 0.02) = 0.005% HG3 PRO 104 - HN LYS+ 81 12.48 +/- 2.53 1.988% * 0.0564% (0.14 0.02 0.02) = 0.004% HB2 LYS+ 44 - HN THR 106 21.08 +/- 3.82 0.763% * 0.1189% (0.30 0.02 0.02) = 0.003% HG2 GLU- 64 - HN THR 106 24.41 +/- 4.32 0.319% * 0.2647% (0.68 0.02 0.02) = 0.003% HG2 GLU- 64 - HN LYS+ 81 26.35 +/- 5.76 0.343% * 0.1741% (0.45 0.02 0.02) = 0.002% HB3 PRO 31 - HN LYS+ 81 18.86 +/- 3.93 0.723% * 0.0782% (0.20 0.02 0.02) = 0.002% HB3 GLU- 45 - HN THR 106 21.24 +/- 4.26 0.383% * 0.0594% (0.15 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN LYS+ 81 23.36 +/- 3.47 0.258% * 0.0782% (0.20 0.02 0.02) = 0.001% HB3 GLU- 45 - HN LYS+ 81 23.53 +/- 4.72 0.248% * 0.0391% (0.10 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 707 (1.66, 8.24, 118.98 ppm): 12 chemical-shift based assignments, quality = 0.788, support = 2.35, residual support = 5.04: HG3 ARG+ 84 - HN LYS+ 81 6.03 +/- 2.27 36.193% * 77.1681% (0.80 2.53 5.54) = 90.212% kept HG3 ARG+ 84 - HN THR 106 10.66 +/- 3.98 14.889% * 18.8493% (0.69 0.71 0.47) = 9.065% kept HB3 MET 126 - HN LYS+ 81 21.83 +/-11.05 13.858% * 0.6438% (0.84 0.02 0.02) = 0.288% kept HB3 MET 97 - HN LYS+ 81 15.66 +/- 4.22 9.518% * 0.4675% (0.61 0.02 0.02) = 0.144% kept HB3 MET 97 - HN THR 106 15.74 +/- 3.45 5.918% * 0.4049% (0.53 0.02 0.02) = 0.077% HB VAL 99 - HN LYS+ 81 13.67 +/- 3.54 7.693% * 0.3051% (0.40 0.02 0.02) = 0.076% HD3 LYS+ 55 - HN LYS+ 81 26.03 +/- 5.43 4.854% * 0.3051% (0.40 0.02 0.02) = 0.048% HB3 MET 126 - HN THR 106 21.04 +/- 8.17 2.133% * 0.5576% (0.73 0.02 0.02) = 0.038% HB3 ARG+ 22 - HN LYS+ 81 18.18 +/- 3.01 1.231% * 0.4128% (0.54 0.02 0.02) = 0.016% HB VAL 99 - HN THR 106 16.53 +/- 2.70 1.583% * 0.2643% (0.35 0.02 0.02) = 0.014% HB3 ARG+ 22 - HN THR 106 17.40 +/- 2.95 1.137% * 0.3575% (0.47 0.02 0.02) = 0.013% HD3 LYS+ 55 - HN THR 106 22.77 +/- 5.22 0.992% * 0.2643% (0.35 0.02 0.02) = 0.008% Reference assignment not found: HB3 LYS+ 81 - HN LYS+ 81 Distance limit 4.71 A violated in 1 structures by 0.41 A, kept. Peak 708 (7.78, 7.79, 118.77 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (0.90) kept Peak 709 (7.31, 7.79, 118.77 ppm): 7 chemical-shift based assignments, quality = 0.892, support = 5.24, residual support = 16.9: * HN VAL 47 - HN THR 46 2.67 +/- 0.32 65.065% * 78.3299% (0.92 5.50 18.14) = 92.462% kept HN ILE 48 - HN THR 46 3.90 +/- 0.49 22.857% * 17.5160% (0.53 2.16 2.27) = 7.263% kept HZ PHE 34 - HN THR 46 9.57 +/- 2.74 4.147% * 1.9238% (0.41 0.30 0.02) = 0.145% kept QE PHE 34 - HN THR 46 8.76 +/- 2.20 4.107% * 1.5434% (0.41 0.24 0.02) = 0.115% kept QD PHE 34 - HN THR 46 9.92 +/- 2.12 1.971% * 0.2679% (0.87 0.02 0.02) = 0.010% HZ2 TRP 51 - HN THR 46 11.99 +/- 2.47 1.519% * 0.1270% (0.41 0.02 0.02) = 0.003% HN ARG+ 84 - HN THR 46 20.36 +/- 4.04 0.335% * 0.2921% (0.94 0.02 0.02) = 0.002% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.51, 7.79, 118.77 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 3.96, residual support = 13.5: * O HB THR 46 - HN THR 46 2.34 +/- 0.39 96.720% * 99.5833% (0.99 10.0 3.96 13.54) = 99.998% kept HA LYS+ 55 - HN THR 46 12.37 +/- 3.00 1.115% * 0.0996% (0.99 1.0 0.02 0.02) = 0.001% HA SER 77 - HN THR 46 21.36 +/- 4.13 0.374% * 0.0730% (0.73 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 46 15.50 +/- 3.31 0.669% * 0.0376% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 46 16.18 +/- 2.73 0.420% * 0.0593% (0.59 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN THR 46 19.58 +/- 3.86 0.329% * 0.0413% (0.41 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN THR 46 23.15 +/- 5.66 0.188% * 0.0609% (0.61 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 46 22.94 +/- 3.72 0.186% * 0.0450% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.21, 7.79, 118.77 ppm): 12 chemical-shift based assignments, quality = 0.984, support = 5.86, residual support = 20.3: * T HN GLU- 45 - HN THR 46 2.65 +/- 0.47 70.131% * 96.8549% (0.99 10.00 5.90 20.51) = 99.089% kept HN SER 49 - HN THR 46 4.77 +/- 1.18 22.902% * 2.7181% (0.31 1.00 1.80 0.02) = 0.908% kept HN ALA 33 - HN THR 46 13.28 +/- 2.53 1.085% * 0.0593% (0.61 1.00 0.02 0.02) = 0.001% HN LEU 67 - HN THR 46 9.10 +/- 2.22 2.652% * 0.0132% (0.14 1.00 0.02 0.02) = 0.001% HN LYS+ 117 - HN THR 46 17.94 +/- 3.97 0.389% * 0.0816% (0.83 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN THR 46 18.13 +/- 2.56 0.308% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN THR 46 12.15 +/- 2.40 1.242% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN THR 46 17.87 +/- 2.76 0.289% * 0.0816% (0.83 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN THR 46 20.59 +/- 4.22 0.295% * 0.0438% (0.45 1.00 0.02 0.02) = 0.000% HN MET 118 - HN THR 46 18.86 +/- 4.11 0.305% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN THR 46 21.34 +/- 4.46 0.226% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 23.05 +/- 4.13 0.175% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 712 (4.10, 7.79, 118.77 ppm): 8 chemical-shift based assignments, quality = 0.649, support = 3.65, residual support = 12.7: * O HA THR 46 - HN THR 46 2.82 +/- 0.13 64.034% * 85.8592% (0.65 10.0 3.70 13.54) = 92.730% kept HA LYS+ 44 - HN THR 46 3.79 +/- 0.71 31.627% * 13.6173% (0.68 1.0 3.00 2.71) = 7.264% kept HA ALA 70 - HN THR 46 14.48 +/- 3.48 0.937% * 0.1315% (0.99 1.0 0.02 0.02) = 0.002% HA LYS+ 63 - HN THR 46 12.28 +/- 2.08 1.675% * 0.0453% (0.34 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN THR 46 16.18 +/- 2.73 0.504% * 0.1321% (0.99 1.0 0.02 0.02) = 0.001% HA ARG+ 53 - HN THR 46 14.14 +/- 2.53 0.777% * 0.0410% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN THR 46 19.59 +/- 2.73 0.244% * 0.1190% (0.90 1.0 0.02 0.02) = 0.000% HB THR 106 - HN THR 46 22.21 +/- 3.25 0.201% * 0.0546% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.07, 7.79, 118.77 ppm): 11 chemical-shift based assignments, quality = 0.313, support = 3.73, residual support = 19.8: * HB2 GLU- 45 - HN THR 46 3.85 +/- 0.52 57.630% * 83.6831% (0.31 3.85 20.51) = 96.461% kept HB2 LEU 43 - HN THR 46 6.20 +/- 1.06 20.397% * 7.7140% (0.49 0.23 0.02) = 3.147% kept HA1 GLY 58 - HN THR 46 11.10 +/- 2.17 4.346% * 1.6874% (0.16 0.15 0.02) = 0.147% kept HG3 ARG+ 53 - HN THR 46 13.38 +/- 2.46 2.332% * 1.3307% (0.94 0.02 0.02) = 0.062% HB3 LYS+ 120 - HN THR 46 21.95 +/- 4.76 2.022% * 1.3576% (0.96 0.02 0.02) = 0.055% HB3 GLU- 75 - HN THR 46 16.06 +/- 3.80 1.742% * 1.2986% (0.92 0.02 0.02) = 0.045% HB VAL 87 - HN THR 46 17.60 +/- 5.07 5.944% * 0.3132% (0.22 0.02 0.02) = 0.037% HB VAL 65 - HN THR 46 11.60 +/- 3.21 4.222% * 0.2784% (0.20 0.02 0.02) = 0.024% HD3 LYS+ 110 - HN THR 46 22.91 +/- 4.61 0.524% * 0.9100% (0.65 0.02 0.02) = 0.010% HB2 LYS+ 110 - HN THR 46 22.22 +/- 4.29 0.500% * 0.7964% (0.57 0.02 0.02) = 0.008% HB VAL 125 - HN THR 46 26.93 +/- 6.58 0.339% * 0.6307% (0.45 0.02 0.02) = 0.004% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.22, 7.79, 118.77 ppm): 13 chemical-shift based assignments, quality = 0.982, support = 1.66, residual support = 2.73: HB2 GLU- 50 - HN THR 46 7.46 +/- 2.51 32.383% * 88.7627% (1.00 1.71 2.81) = 97.228% kept HA1 GLY 58 - HN THR 46 11.10 +/- 2.17 15.028% * 2.8794% (0.36 0.15 0.02) = 1.464% kept HB3 PRO 52 - HN THR 46 13.33 +/- 3.21 9.867% * 0.9039% (0.87 0.02 0.02) = 0.302% kept HG3 GLU- 18 - HN THR 46 14.44 +/- 2.77 8.018% * 1.0398% (1.00 0.02 0.02) = 0.282% kept HG3 GLU- 54 - HN THR 46 14.84 +/- 2.33 5.330% * 0.6321% (0.61 0.02 0.02) = 0.114% kept HG3 GLU- 75 - HN THR 46 17.55 +/- 4.35 4.946% * 0.6741% (0.65 0.02 0.02) = 0.113% kept HG3 MET 126 - HN THR 46 25.18 +/- 8.64 3.255% * 0.9620% (0.92 0.02 0.02) = 0.106% kept HG2 GLU- 56 - HN THR 46 14.33 +/- 3.24 7.815% * 0.3555% (0.34 0.02 0.02) = 0.094% HG3 MET 118 - HN THR 46 19.95 +/- 4.36 2.616% * 0.9858% (0.94 0.02 0.02) = 0.087% HG3 GLU- 107 - HN THR 46 22.83 +/- 4.87 1.972% * 1.0421% (1.00 0.02 0.02) = 0.070% HB2 LYS+ 113 - HN THR 46 19.05 +/- 4.72 3.543% * 0.4672% (0.45 0.02 0.02) = 0.056% HG3 GLU- 109 - HN THR 46 23.74 +/- 5.47 1.405% * 1.0057% (0.96 0.02 0.02) = 0.048% HG2 MET 126 - HN THR 46 25.21 +/- 9.02 3.823% * 0.2897% (0.28 0.02 0.02) = 0.037% Distance limit 4.95 A violated in 12 structures by 1.96 A, kept. Peak 715 (1.31, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.919, support = 4.09, residual support = 13.4: * QG2 THR 46 - HN THR 46 3.03 +/- 0.67 83.305% * 84.3634% (0.92 4.13 13.54) = 98.657% kept HG LEU 74 - HN THR 46 12.95 +/- 3.78 6.302% * 14.7792% (0.70 0.95 0.02) = 1.307% kept HB3 LEU 74 - HN THR 46 13.94 +/- 4.15 5.838% * 0.1662% (0.37 0.02 0.02) = 0.014% QB ALA 103 - HN THR 46 12.30 +/- 2.07 2.153% * 0.3698% (0.83 0.02 0.02) = 0.011% HB2 LYS+ 55 - HN THR 46 12.46 +/- 2.60 2.403% * 0.3215% (0.73 0.02 0.02) = 0.011% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 716 (3.87, 7.79, 118.77 ppm): 11 chemical-shift based assignments, quality = 0.63, support = 2.87, residual support = 2.66: HA LYS+ 44 - HN THR 46 3.79 +/- 0.71 67.670% * 68.3774% (0.66 3.00 2.71) = 89.146% kept HA ILE 48 - HN THR 46 6.32 +/- 0.58 20.490% * 27.1844% (0.43 1.84 2.27) = 10.731% kept HA VAL 87 - HN THR 46 17.81 +/- 5.22 2.846% * 0.6811% (0.98 0.02 0.02) = 0.037% HB3 SER 88 - HN THR 46 16.49 +/- 3.24 1.512% * 0.6415% (0.92 0.02 0.02) = 0.019% HD2 PRO 116 - HN THR 46 17.05 +/- 4.22 2.081% * 0.4495% (0.65 0.02 0.02) = 0.018% HA ASN 89 - HN THR 46 16.18 +/- 2.73 1.230% * 0.6337% (0.91 0.02 0.02) = 0.015% HB2 SER 85 - HN THR 46 17.84 +/- 3.72 0.984% * 0.6573% (0.95 0.02 0.02) = 0.012% HD3 PRO 86 - HN THR 46 17.30 +/- 3.10 1.040% * 0.3656% (0.53 0.02 0.02) = 0.007% HD2 PRO 86 - HN THR 46 17.66 +/- 3.05 0.929% * 0.3934% (0.57 0.02 0.02) = 0.007% HA VAL 125 - HN THR 46 25.89 +/- 6.78 0.485% * 0.5046% (0.73 0.02 0.02) = 0.005% HB3 SER 77 - HN THR 46 20.59 +/- 4.04 0.735% * 0.1115% (0.16 0.02 0.02) = 0.002% Reference assignment not found: HA GLU- 45 - HN THR 46 Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 717 (3.70, 8.24, 118.99 ppm): 10 chemical-shift based assignments, quality = 0.367, support = 2.9, residual support = 8.19: * O HA LYS+ 81 - HN LYS+ 81 2.77 +/- 0.07 87.423% * 78.7860% (0.36 10.0 2.89 8.23) = 97.898% kept HA ASN 89 - HN THR 106 7.61 +/- 1.53 7.248% * 20.3326% (0.56 1.0 3.37 6.41) = 2.095% kept HA ASN 89 - HN LYS+ 81 13.44 +/- 2.18 1.265% * 0.1384% (0.64 1.0 0.02 0.02) = 0.002% HA LYS+ 81 - HN THR 106 13.24 +/- 3.73 1.776% * 0.0687% (0.32 1.0 0.02 0.02) = 0.002% HA ILE 48 - HN THR 106 20.85 +/- 3.11 0.266% * 0.1663% (0.77 1.0 0.02 0.02) = 0.001% HA SER 27 - HN THR 106 19.22 +/- 4.20 0.875% * 0.0464% (0.21 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HN THR 106 21.59 +/- 4.55 0.389% * 0.1013% (0.47 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN LYS+ 81 23.25 +/- 3.97 0.194% * 0.1908% (0.88 1.0 0.02 0.02) = 0.001% HA SER 27 - HN LYS+ 81 19.20 +/- 3.85 0.400% * 0.0533% (0.25 1.0 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 81 25.39 +/- 4.39 0.165% * 0.1162% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.62, 8.24, 118.99 ppm): 20 chemical-shift based assignments, quality = 0.874, support = 2.64, residual support = 2.92: HG3 LYS+ 78 - HN LYS+ 81 7.04 +/- 1.50 17.455% * 91.4159% (0.88 2.71 2.99) = 97.560% kept HG3 LYS+ 110 - HN THR 106 10.10 +/- 3.21 10.298% * 0.4503% (0.59 0.02 0.02) = 0.284% kept HG3 LYS+ 78 - HN THR 106 14.87 +/- 4.55 7.327% * 0.5880% (0.77 0.02 0.02) = 0.263% kept HG12 ILE 101 - HN LYS+ 81 11.67 +/- 2.56 6.390% * 0.6063% (0.79 0.02 0.02) = 0.237% kept HG12 ILE 101 - HN THR 106 11.90 +/- 2.65 7.228% * 0.5285% (0.69 0.02 0.02) = 0.234% kept HG2 LYS+ 110 - HN LYS+ 81 16.72 +/- 5.67 6.779% * 0.5414% (0.71 0.02 0.02) = 0.224% kept HG2 LYS+ 110 - HN THR 106 10.32 +/- 2.64 7.061% * 0.4718% (0.62 0.02 0.02) = 0.204% kept HB3 LEU 17 - HN THR 106 12.73 +/- 3.81 7.491% * 0.3574% (0.47 0.02 0.02) = 0.164% kept HB3 LEU 17 - HN LYS+ 81 15.96 +/- 5.12 5.747% * 0.4101% (0.54 0.02 0.02) = 0.144% kept HB2 LEU 67 - HN LYS+ 81 20.99 +/- 4.64 3.619% * 0.6063% (0.79 0.02 0.02) = 0.134% kept HG3 LYS+ 110 - HN LYS+ 81 16.67 +/- 5.46 3.498% * 0.5167% (0.68 0.02 0.02) = 0.110% kept HB ILE 100 - HN LYS+ 81 14.02 +/- 2.28 2.834% * 0.6063% (0.79 0.02 0.02) = 0.105% kept HB ILE 100 - HN THR 106 14.92 +/- 2.77 2.870% * 0.5285% (0.69 0.02 0.02) = 0.093% HB2 LEU 67 - HN THR 106 18.67 +/- 3.77 2.170% * 0.5285% (0.69 0.02 0.02) = 0.070% HG LEU 23 - HN THR 106 16.92 +/- 3.45 2.175% * 0.4922% (0.64 0.02 0.02) = 0.065% HG LEU 23 - HN LYS+ 81 18.76 +/- 3.28 1.329% * 0.5647% (0.74 0.02 0.02) = 0.046% HD3 LYS+ 32 - HN THR 106 18.79 +/- 4.48 1.423% * 0.2868% (0.37 0.02 0.02) = 0.025% HD3 LYS+ 32 - HN LYS+ 81 22.10 +/- 4.42 1.018% * 0.3291% (0.43 0.02 0.02) = 0.020% HB3 ARG+ 22 - HN LYS+ 81 18.18 +/- 3.01 1.641% * 0.0915% (0.12 0.02 0.02) = 0.009% HB3 ARG+ 22 - HN THR 106 17.40 +/- 2.95 1.647% * 0.0797% (0.10 0.02 0.02) = 0.008% Distance limit 3.95 A violated in 12 structures by 1.79 A, kept. Peak 719 (7.54, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 3.07, residual support = 8.76: * T HN ASP- 82 - HN LYS+ 81 2.68 +/- 0.20 95.096% * 99.0517% (0.68 10.00 3.07 8.77) = 99.985% kept T HN ASP- 82 - HN THR 106 13.06 +/- 3.38 1.556% * 0.8633% (0.59 10.00 0.02 0.02) = 0.014% HD22 ASN 119 - HN LYS+ 81 16.59 +/- 5.78 1.336% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN THR 106 16.58 +/- 4.94 1.138% * 0.0198% (0.13 1.00 0.02 0.02) = 0.000% HN VAL 65 - HN LYS+ 81 24.82 +/- 5.98 0.557% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 65 - HN THR 106 22.85 +/- 3.94 0.316% * 0.0198% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 720 (8.57, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.495, support = 4.69, residual support = 20.7: * T HN VAL 80 - HN LYS+ 81 2.61 +/- 0.21 92.270% * 93.2096% (0.50 10.00 4.70 20.78) = 99.752% kept HN VAL 73 - HN THR 106 10.64 +/- 4.20 4.151% * 4.2576% (0.60 1.00 0.76 0.39) = 0.205% kept HN VAL 73 - HN LYS+ 81 13.67 +/- 2.67 1.559% * 1.4891% (0.64 1.00 0.25 0.02) = 0.027% T HN VAL 80 - HN THR 106 14.01 +/- 4.09 1.552% * 0.8757% (0.47 10.00 0.02 0.02) = 0.016% HN THR 39 - HN THR 106 21.82 +/- 4.24 0.290% * 0.0814% (0.43 1.00 0.02 0.02) = 0.000% HN THR 39 - HN LYS+ 81 24.25 +/- 4.70 0.178% * 0.0866% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.20, 8.34, 118.74 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 4.18, residual support = 13.7: * HN TRP 51 - HN GLU- 50 3.31 +/- 1.00 85.716% * 59.0471% (0.91 4.32 13.72) = 89.639% kept HH2 TRP 51 - HN GLU- 50 8.20 +/- 1.46 14.284% * 40.9529% (0.91 3.00 13.72) = 10.361% kept Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 726 (2.35, 8.34, 118.74 ppm): 5 chemical-shift based assignments, quality = 0.847, support = 4.06, residual support = 28.7: * HG3 GLU- 50 - HN GLU- 50 3.86 +/- 0.40 64.549% * 90.1483% (0.86 4.22 29.99) = 95.502% kept HA1 GLY 58 - HN GLU- 50 7.56 +/- 3.20 29.596% * 9.1780% (0.61 0.60 0.92) = 4.458% kept HB2 CYS 121 - HN GLU- 50 21.68 +/- 6.04 4.747% * 0.4880% (0.98 0.02 0.02) = 0.038% HB2 TYR 83 - HN GLU- 50 21.19 +/- 5.16 0.679% * 0.1096% (0.22 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN GLU- 50 22.16 +/- 3.50 0.428% * 0.0760% (0.15 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.73, 8.34, 118.74 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 3.74, residual support = 28.9: * O HB3 GLU- 50 - HN GLU- 50 3.69 +/- 0.33 61.950% * 93.4065% (0.99 10.0 3.81 29.99) = 96.027% kept HB ILE 48 - HN GLU- 50 4.81 +/- 1.17 36.584% * 6.5439% (0.72 1.0 1.93 1.80) = 3.973% kept HB VAL 94 - HN GLU- 50 17.42 +/- 3.29 0.860% * 0.0288% (0.31 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 50 20.39 +/- 4.84 0.606% * 0.0208% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.22, 8.34, 118.74 ppm): 13 chemical-shift based assignments, quality = 0.986, support = 5.06, residual support = 29.9: * O HB2 GLU- 50 - HN GLU- 50 2.90 +/- 0.54 64.776% * 98.1562% (0.99 10.0 5.07 29.99) = 99.605% kept HA1 GLY 58 - HN GLU- 50 7.56 +/- 3.20 23.175% * 1.0555% (0.35 1.0 0.60 0.92) = 0.383% kept HB3 PRO 52 - HN GLU- 50 9.15 +/- 0.67 2.309% * 0.0820% (0.83 1.0 0.02 0.02) = 0.003% HG3 GLU- 54 - HN GLU- 50 10.94 +/- 1.76 1.667% * 0.0635% (0.64 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HN GLU- 50 14.90 +/- 3.50 1.008% * 0.0973% (0.98 1.0 0.02 0.18) = 0.002% HG3 MET 126 - HN GLU- 50 24.66 +/- 9.68 0.839% * 0.0929% (0.94 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 50 10.61 +/- 2.38 2.417% * 0.0303% (0.31 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HN GLU- 50 17.83 +/- 4.95 0.744% * 0.0906% (0.91 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN GLU- 50 22.17 +/- 5.84 0.472% * 0.0979% (0.99 1.0 0.02 0.02) = 0.001% HB2 LYS+ 113 - HN GLU- 50 17.35 +/- 5.05 0.872% * 0.0478% (0.48 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HN GLU- 50 24.70 +/- 9.96 1.085% * 0.0303% (0.31 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HN GLU- 50 22.29 +/- 6.42 0.280% * 0.0962% (0.97 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 50 18.80 +/- 3.35 0.356% * 0.0595% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 729 (4.46, 8.34, 118.74 ppm): 12 chemical-shift based assignments, quality = 0.954, support = 4.22, residual support = 30.0: * O HA GLU- 50 - HN GLU- 50 2.52 +/- 0.27 91.746% * 97.4201% (0.95 10.0 4.22 29.99) = 99.975% kept HA ASN 89 - HN GLU- 50 16.04 +/- 3.96 0.908% * 1.8893% (0.65 1.0 0.57 0.02) = 0.019% HA ILE 100 - HN GLU- 50 14.08 +/- 2.70 0.857% * 0.1001% (0.98 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN GLU- 50 17.23 +/- 4.52 0.871% * 0.0974% (0.95 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN GLU- 50 13.43 +/- 2.46 0.904% * 0.0932% (0.91 1.0 0.02 0.02) = 0.001% HA ILE 101 - HN GLU- 50 15.07 +/- 2.43 0.661% * 0.1007% (0.99 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN GLU- 50 15.40 +/- 3.65 0.672% * 0.0905% (0.89 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN GLU- 50 15.63 +/- 2.66 0.670% * 0.0876% (0.86 1.0 0.02 0.02) = 0.001% HB THR 24 - HN GLU- 50 12.36 +/- 2.84 1.685% * 0.0200% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 50 16.93 +/- 2.38 0.411% * 0.0658% (0.64 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLU- 50 19.92 +/- 4.27 0.389% * 0.0177% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 50 20.57 +/- 2.85 0.225% * 0.0177% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 730 (3.96, 8.34, 118.74 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 1.98, residual support = 3.23: HA LYS+ 44 - HN GLU- 50 7.69 +/- 2.14 21.707% * 64.8295% (0.97 1.79 4.24) = 61.791% kept HA ILE 48 - HN GLU- 50 4.36 +/- 0.98 62.426% * 12.3929% (0.13 2.49 1.80) = 33.969% kept HA ASN 89 - HN GLU- 50 16.04 +/- 3.96 4.478% * 20.5121% (0.97 0.57 0.02) = 4.033% kept HA1 GLY 114 - HN GLU- 50 14.71 +/- 4.71 7.257% * 0.4165% (0.56 0.02 0.02) = 0.133% kept HA ALA 93 - HN GLU- 50 21.28 +/- 3.41 0.889% * 0.7291% (0.98 0.02 0.02) = 0.028% HB3 SER 77 - HN GLU- 50 21.66 +/- 3.26 0.711% * 0.7110% (0.96 0.02 0.02) = 0.022% HA1 GLY 92 - HN GLU- 50 20.68 +/- 4.36 1.370% * 0.2045% (0.27 0.02 0.02) = 0.012% HB THR 95 - HN GLU- 50 18.92 +/- 3.12 1.160% * 0.2045% (0.27 0.02 0.02) = 0.010% Distance limit 5.05 A violated in 0 structures by 0.10 A, kept. Peak 731 (8.33, 8.34, 118.74 ppm): 1 diagonal assignment: * HN GLU- 50 - HN GLU- 50 (0.83) kept Peak 732 (4.07, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.95, support = 2.96, residual support = 6.2: * HB2 SER 49 - HN GLU- 50 3.99 +/- 0.52 65.082% * 59.8641% (0.97 3.15 6.55) = 86.785% kept HA LYS+ 44 - HN GLU- 50 7.69 +/- 2.14 19.030% * 28.4509% (0.81 1.79 4.24) = 12.060% kept HA ASN 89 - HN GLU- 50 16.04 +/- 3.96 4.482% * 11.0524% (0.99 0.57 0.02) = 1.104% kept HA LYS+ 63 - HN GLU- 50 11.13 +/- 2.34 5.013% * 0.3237% (0.83 0.02 0.02) = 0.036% HB3 SER 85 - HN GLU- 50 18.00 +/- 4.91 3.614% * 0.1322% (0.34 0.02 0.02) = 0.011% HA ALA 70 - HN GLU- 50 16.78 +/- 3.25 2.168% * 0.0598% (0.15 0.02 0.02) = 0.003% HB3 SER 77 - HN GLU- 50 21.66 +/- 3.26 0.610% * 0.1170% (0.30 0.02 0.02) = 0.002% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 733 (1.52, 8.24, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.52, support = 3.12, residual support = 20.0: * QG2 VAL 80 - HN LYS+ 81 3.02 +/- 0.85 44.961% * 76.3597% (0.54 3.18 20.78) = 96.213% kept HG LEU 74 - HN THR 106 11.75 +/- 3.40 7.808% * 9.2365% (0.10 2.02 1.92) = 2.021% kept HG LEU 43 - HN GLU- 45 5.69 +/- 0.69 11.411% * 2.9526% (0.06 1.13 1.34) = 0.944% kept HB2 LYS+ 72 - HN THR 106 11.91 +/- 4.55 3.931% * 2.0439% (0.43 0.11 0.02) = 0.225% kept HG3 LYS+ 72 - HN THR 106 12.53 +/- 4.68 2.904% * 2.3199% (0.49 0.11 0.02) = 0.189% kept HG LEU 74 - HN GLU- 45 12.35 +/- 3.96 5.793% * 0.8316% (0.01 1.75 1.23) = 0.135% kept HG LEU 74 - HN LYS+ 81 12.70 +/- 2.66 1.605% * 2.0010% (0.16 0.28 0.02) = 0.090% QG2 VAL 80 - HN THR 106 11.72 +/- 3.59 6.861% * 0.3060% (0.34 0.02 0.02) = 0.059% HD3 LYS+ 108 - HN THR 106 9.85 +/- 1.81 5.751% * 0.3264% (0.36 0.02 0.22) = 0.053% HD3 LYS+ 108 - HN LYS+ 81 18.09 +/- 5.89 1.134% * 0.5115% (0.57 0.02 0.02) = 0.016% HB2 LYS+ 72 - HN LYS+ 81 15.66 +/- 3.44 0.887% * 0.6042% (0.68 0.02 0.02) = 0.015% HG3 LYS+ 72 - HN LYS+ 81 16.42 +/- 3.27 0.670% * 0.6858% (0.77 0.02 0.02) = 0.013% HG LEU 43 - HN THR 106 19.16 +/- 3.78 0.851% * 0.5045% (0.56 0.02 0.02) = 0.012% HG LEU 43 - HN LYS+ 81 21.68 +/- 3.83 0.270% * 0.7906% (0.88 0.02 0.02) = 0.006% HB3 LEU 23 - HN THR 106 17.41 +/- 3.45 0.810% * 0.1403% (0.16 0.02 0.02) = 0.003% HB3 LEU 23 - HN LYS+ 81 19.05 +/- 3.46 0.374% * 0.2198% (0.25 0.02 0.02) = 0.002% HB2 LYS+ 72 - HN GLU- 45 13.53 +/- 3.38 1.382% * 0.0401% (0.04 0.02 0.02) = 0.002% HG3 LYS+ 72 - HN GLU- 45 14.14 +/- 3.02 1.005% * 0.0455% (0.05 0.02 0.02) = 0.001% HB3 LEU 23 - HN GLU- 45 12.62 +/- 2.67 1.118% * 0.0146% (0.02 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLU- 45 19.54 +/- 3.65 0.296% * 0.0318% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN GLU- 45 25.51 +/- 5.51 0.178% * 0.0339% (0.04 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.50, 8.23, 118.79 ppm): 24 chemical-shift based assignments, quality = 0.487, support = 1.98, residual support = 5.0: HA ASN 89 - HN THR 106 7.61 +/- 1.53 8.438% * 22.3247% (0.26 3.37 6.41) = 24.019% kept HA SER 77 - HN LYS+ 81 8.81 +/- 1.68 5.419% * 31.4070% (0.86 1.47 0.29) = 21.700% kept * HB THR 46 - HN GLU- 45 4.65 +/- 0.49 24.254% * 5.2588% (0.07 3.04 20.51) = 16.262% kept HA ASN 76 - HN LYS+ 81 7.91 +/- 2.29 7.759% * 14.7268% (0.74 0.79 0.15) = 14.569% kept HA CYS 123 - HN LYS+ 81 17.96 +/- 8.88 9.048% * 9.1102% (0.84 0.43 0.02) = 10.510% kept HA VAL 73 - HN THR 106 10.57 +/- 3.79 7.245% * 9.8143% (0.19 2.05 0.39) = 9.066% kept HA VAL 73 - HN LYS+ 81 12.86 +/- 2.77 5.297% * 4.1735% (0.38 0.44 0.02) = 2.819% kept HA ALA 103 - HN THR 106 7.96 +/- 0.73 5.190% * 0.5058% (0.07 0.30 0.02) = 0.335% kept HA ASN 76 - HN THR 106 11.92 +/- 4.03 8.085% * 0.1894% (0.38 0.02 0.02) = 0.195% kept HA VAL 73 - HN GLU- 45 14.67 +/- 3.38 2.369% * 0.5042% (0.04 0.53 0.02) = 0.152% kept HA LYS+ 55 - HN LYS+ 81 25.67 +/- 5.67 2.605% * 0.3432% (0.69 0.02 0.02) = 0.114% kept HA CYS 123 - HN THR 106 16.54 +/- 6.39 3.628% * 0.2140% (0.43 0.02 0.02) = 0.099% HA SER 77 - HN THR 106 14.38 +/- 4.06 1.831% * 0.2184% (0.44 0.02 0.02) = 0.051% HA ASN 89 - HN LYS+ 81 13.44 +/- 2.18 1.344% * 0.2599% (0.52 0.02 0.02) = 0.045% HA LYS+ 55 - HN THR 106 22.36 +/- 5.78 0.627% * 0.1749% (0.35 0.02 0.02) = 0.014% HB THR 46 - HN LYS+ 81 23.08 +/- 4.98 0.294% * 0.3432% (0.69 0.02 0.02) = 0.013% HA ALA 103 - HN LYS+ 81 13.48 +/- 3.05 1.491% * 0.0661% (0.13 0.02 0.02) = 0.013% HA LYS+ 55 - HN GLU- 45 13.00 +/- 3.15 1.766% * 0.0346% (0.07 0.02 0.02) = 0.008% HB THR 46 - HN THR 106 21.14 +/- 3.49 0.319% * 0.1749% (0.35 0.02 0.02) = 0.007% HA ASN 76 - HN GLU- 45 19.11 +/- 3.71 0.617% * 0.0375% (0.08 0.02 0.02) = 0.003% HA ASN 89 - HN GLU- 45 15.99 +/- 2.86 0.811% * 0.0262% (0.05 0.02 0.02) = 0.003% HA SER 77 - HN GLU- 45 20.91 +/- 3.85 0.416% * 0.0432% (0.09 0.02 0.02) = 0.002% HA CYS 123 - HN GLU- 45 23.63 +/- 5.08 0.303% * 0.0424% (0.08 0.02 0.02) = 0.002% HA ALA 103 - HN GLU- 45 15.53 +/- 2.73 0.846% * 0.0067% (0.01 0.02 0.02) = 0.001% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 735 (2.25, 8.24, 118.79 ppm): 27 chemical-shift based assignments, quality = 0.838, support = 4.48, residual support = 20.3: * HB VAL 80 - HN LYS+ 81 3.45 +/- 0.45 45.220% * 82.5665% (0.85 4.57 20.78) = 97.375% kept HG3 GLU- 75 - HN LYS+ 81 10.57 +/- 2.03 7.014% * 5.2927% (0.57 0.44 0.02) = 0.968% kept HG3 GLU- 107 - HN THR 106 6.92 +/- 1.22 8.141% * 4.2566% (0.10 2.03 5.07) = 0.904% kept HG3 GLU- 75 - HN THR 106 12.95 +/- 3.95 3.947% * 4.5605% (0.36 0.59 0.02) = 0.469% kept HB2 GLU- 50 - HN GLU- 45 8.16 +/- 2.63 10.391% * 0.6783% (0.01 3.54 6.34) = 0.184% kept HA1 GLY 58 - HN GLU- 45 11.34 +/- 2.36 1.941% * 0.7836% (0.02 1.54 0.32) = 0.040% HB VAL 80 - HN THR 106 13.38 +/- 4.43 4.875% * 0.2306% (0.54 0.02 0.02) = 0.029% HG3 GLU- 107 - HN LYS+ 81 16.56 +/- 5.80 4.393% * 0.0656% (0.15 0.02 0.02) = 0.008% HG3 MET 118 - HN THR 106 15.40 +/- 3.86 2.248% * 0.0737% (0.17 0.02 0.02) = 0.004% HG3 GLU- 18 - HN THR 106 12.31 +/- 3.55 2.749% * 0.0473% (0.11 0.02 0.02) = 0.003% HG3 MET 118 - HN LYS+ 81 17.30 +/- 4.74 0.952% * 0.1156% (0.27 0.02 0.02) = 0.003% HG2 GLU- 56 - HN THR 106 23.61 +/- 6.35 0.422% * 0.2206% (0.52 0.02 0.02) = 0.002% HG2 GLU- 56 - HN LYS+ 81 26.95 +/- 6.00 0.260% * 0.3457% (0.82 0.02 0.02) = 0.002% HG3 GLU- 18 - HN LYS+ 81 15.84 +/- 4.12 0.997% * 0.0741% (0.17 0.02 0.02) = 0.002% HA1 GLY 58 - HN THR 106 21.27 +/- 5.94 0.683% * 0.0981% (0.23 0.02 0.02) = 0.002% HA1 GLY 58 - HN LYS+ 81 24.68 +/- 5.23 0.264% * 0.1537% (0.36 0.02 0.02) = 0.001% HB3 PRO 52 - HN LYS+ 81 27.27 +/- 5.03 0.181% * 0.1539% (0.36 0.02 0.02) = 0.001% HB3 PRO 52 - HN THR 106 23.77 +/- 4.96 0.230% * 0.0982% (0.23 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 45 14.84 +/- 3.15 0.942% * 0.0229% (0.05 0.02 0.02) = 0.001% HB2 GLU- 50 - HN THR 106 20.81 +/- 4.42 0.340% * 0.0369% (0.09 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 45 17.08 +/- 4.07 0.716% * 0.0161% (0.04 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 81 23.79 +/- 4.40 0.199% * 0.0578% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 45 14.22 +/- 3.07 0.887% * 0.0102% (0.02 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 45 22.91 +/- 4.28 0.219% * 0.0240% (0.06 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 45 13.96 +/- 2.52 0.962% * 0.0049% (0.01 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 45 20.45 +/- 4.16 0.371% * 0.0077% (0.02 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 45 22.57 +/- 5.12 0.458% * 0.0043% (0.01 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 737 (2.48, 8.24, 118.79 ppm): 12 chemical-shift based assignments, quality = 0.465, support = 2.48, residual support = 8.23: O HB3 LYS+ 81 - HN LYS+ 81 2.90 +/- 0.51 84.458% * 98.3121% (0.46 10.0 2.48 8.23) = 99.965% kept HA1 GLY 58 - HN GLU- 45 11.34 +/- 2.36 2.536% * 0.8138% (0.05 1.0 1.54 0.32) = 0.025% HB VAL 40 - HN THR 106 21.51 +/- 4.79 1.877% * 0.1169% (0.55 1.0 0.02 0.02) = 0.003% HB3 LYS+ 81 - HN THR 106 14.14 +/- 3.83 2.128% * 0.0627% (0.30 1.0 0.02 0.02) = 0.002% HG3 PRO 35 - HN LYS+ 81 24.70 +/- 5.72 0.705% * 0.1357% (0.64 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN THR 106 21.27 +/- 5.94 0.923% * 0.1019% (0.48 1.0 0.02 0.02) = 0.001% HB VAL 40 - HN LYS+ 81 24.24 +/- 5.10 0.447% * 0.1832% (0.87 1.0 0.02 0.02) = 0.001% HG3 PRO 35 - HN THR 106 21.48 +/- 5.47 0.885% * 0.0866% (0.41 1.0 0.02 0.02) = 0.001% HB VAL 40 - HN GLU- 45 8.62 +/- 1.14 4.728% * 0.0121% (0.06 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 81 24.68 +/- 5.23 0.332% * 0.1596% (0.75 1.0 0.02 0.02) = 0.001% HG3 PRO 35 - HN GLU- 45 15.67 +/- 2.29 0.675% * 0.0090% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN GLU- 45 23.44 +/- 4.24 0.304% * 0.0065% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 739 (0.94, 8.25, 118.79 ppm): 20 chemical-shift based assignments, quality = 0.705, support = 3.55, residual support = 17.4: * QG1 VAL 105 - HN THR 106 2.68 +/- 0.83 52.017% * 62.1262% (0.72 3.67 18.28) = 95.110% kept HG LEU 74 - HN THR 106 11.75 +/- 3.40 3.454% * 22.5460% (0.47 2.02 1.92) = 2.292% kept QG2 VAL 73 - HN THR 106 8.65 +/- 3.33 10.223% * 6.8439% (0.44 0.67 0.39) = 2.059% kept QG2 VAL 73 - HN LYS+ 81 10.38 +/- 2.63 3.123% * 1.8603% (0.39 0.20 0.02) = 0.171% kept HG LEU 74 - HN LYS+ 81 12.70 +/- 2.66 1.574% * 2.7830% (0.42 0.28 0.02) = 0.129% kept HG12 ILE 68 - HN THR 106 14.81 +/- 4.21 10.809% * 0.2587% (0.55 0.02 0.02) = 0.082% QD1 LEU 17 - HN THR 106 10.20 +/- 3.04 5.322% * 0.3377% (0.72 0.02 0.02) = 0.053% QG1 VAL 105 - HN LYS+ 81 11.50 +/- 3.73 4.652% * 0.3022% (0.64 0.02 0.02) = 0.041% QD1 LEU 17 - HN LYS+ 81 12.82 +/- 3.85 1.915% * 0.3016% (0.64 0.02 0.02) = 0.017% QG2 VAL 99 - HN LYS+ 81 11.60 +/- 3.41 2.892% * 0.1955% (0.42 0.02 0.02) = 0.017% QG2 VAL 62 - HN LYS+ 81 21.43 +/- 4.06 0.754% * 0.2524% (0.54 0.02 0.02) = 0.006% HG12 ILE 68 - HN LYS+ 81 17.30 +/- 2.90 0.586% * 0.2310% (0.49 0.02 0.02) = 0.004% QG2 ILE 29 - HN THR 106 14.58 +/- 2.54 0.512% * 0.2587% (0.55 0.02 0.02) = 0.004% QG2 VAL 99 - HN THR 106 14.37 +/- 2.23 0.558% * 0.2189% (0.47 0.02 0.02) = 0.004% HG12 ILE 29 - HN THR 106 16.80 +/- 2.98 0.341% * 0.2936% (0.62 0.02 0.02) = 0.003% QG2 ILE 29 - HN LYS+ 81 17.02 +/- 2.11 0.390% * 0.2310% (0.49 0.02 0.02) = 0.003% QG2 VAL 62 - HN THR 106 19.40 +/- 3.12 0.291% * 0.2827% (0.60 0.02 0.02) = 0.002% HG12 ILE 29 - HN LYS+ 81 18.91 +/- 2.43 0.252% * 0.2622% (0.56 0.02 0.02) = 0.002% HG3 LYS+ 63 - HN LYS+ 81 27.68 +/- 4.98 0.230% * 0.1955% (0.42 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN THR 106 25.38 +/- 4.63 0.105% * 0.2189% (0.47 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 741 (7.56, 7.57, 118.56 ppm): 1 diagonal assignment: * HN VAL 65 - HN VAL 65 (0.94) kept Peak 742 (0.70, 7.57, 118.56 ppm): 9 chemical-shift based assignments, quality = 0.943, support = 1.34, residual support = 1.4: HG2 PRO 59 - HN VAL 65 8.71 +/- 3.37 22.680% * 69.3467% (0.99 1.69 1.95) = 68.327% kept QG2 ILE 48 - HN VAL 65 6.96 +/- 2.11 27.021% * 23.0694% (0.83 0.67 0.22) = 27.082% kept HG LEU 67 - HN VAL 65 7.16 +/- 1.49 20.466% * 4.3244% (0.98 0.11 0.02) = 3.845% kept QG2 ILE 101 - HN VAL 65 14.66 +/- 4.52 8.984% * 0.7637% (0.92 0.02 0.02) = 0.298% kept QD1 ILE 68 - HN VAL 65 10.41 +/- 1.22 4.966% * 0.8456% (0.20 0.10 0.02) = 0.182% kept QG2 VAL 40 - HN VAL 65 13.17 +/- 2.89 7.836% * 0.3105% (0.37 0.02 0.02) = 0.106% kept QD1 ILE 19 - HN VAL 65 12.35 +/- 1.69 3.755% * 0.5018% (0.61 0.02 0.02) = 0.082% HG12 ILE 19 - HN VAL 65 14.67 +/- 2.14 2.260% * 0.4027% (0.49 0.02 0.02) = 0.040% QG2 VAL 94 - HN VAL 65 14.56 +/- 2.17 2.032% * 0.4352% (0.53 0.02 0.02) = 0.038% Distance limit 4.21 A violated in 1 structures by 0.56 A, kept. Peak 743 (2.00, 7.57, 118.56 ppm): 12 chemical-shift based assignments, quality = 0.646, support = 3.06, residual support = 19.6: * HG2 GLU- 64 - HN VAL 65 3.38 +/- 0.31 81.909% * 94.7411% (0.65 3.07 19.60) = 99.917% kept HB2 LYS+ 44 - HN VAL 65 11.07 +/- 3.24 6.135% * 0.2655% (0.28 0.02 0.02) = 0.021% HB2 LYS+ 108 - HN VAL 65 25.29 +/- 6.40 1.360% * 0.6935% (0.73 0.02 0.02) = 0.012% HB3 PRO 31 - HN VAL 65 12.39 +/- 2.83 3.300% * 0.2655% (0.28 0.02 0.02) = 0.011% HB3 GLU- 75 - HN VAL 65 17.90 +/- 4.92 3.197% * 0.2302% (0.24 0.02 0.02) = 0.009% HB2 GLU- 18 - HN VAL 65 17.14 +/- 2.82 0.808% * 0.6935% (0.73 0.02 0.02) = 0.007% HG2 PRO 86 - HN VAL 65 20.63 +/- 3.12 0.505% * 0.8565% (0.90 0.02 0.02) = 0.006% HB VAL 105 - HN VAL 65 21.47 +/- 3.77 0.548% * 0.7647% (0.80 0.02 0.02) = 0.005% HB3 PRO 112 - HN VAL 65 21.06 +/- 3.83 0.599% * 0.4282% (0.45 0.02 0.02) = 0.003% HG2 PRO 116 - HN VAL 65 20.77 +/- 3.52 0.493% * 0.4648% (0.49 0.02 0.02) = 0.003% HB2 PRO 112 - HN VAL 65 21.21 +/- 3.69 0.579% * 0.3584% (0.37 0.02 0.02) = 0.003% HG3 PRO 104 - HN VAL 65 18.88 +/- 2.82 0.569% * 0.2381% (0.25 0.02 0.02) = 0.002% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 744 (7.39, 7.57, 118.56 ppm): 2 chemical-shift based assignments, quality = 0.922, support = 3.79, residual support = 19.6: * T HN GLU- 64 - HN VAL 65 2.87 +/- 1.02 99.214% * 99.9786% (0.92 10.00 3.79 19.60) = 100.000% kept HE22 GLN 102 - HN VAL 65 18.59 +/- 2.68 0.786% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 745 (4.19, 7.57, 118.56 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 3.06, residual support = 19.6: * O HA GLU- 64 - HN VAL 65 3.34 +/- 0.24 85.077% * 99.2547% (1.00 10.0 3.06 19.60) = 99.978% kept HA LYS+ 44 - HN VAL 65 11.02 +/- 2.41 5.621% * 0.1772% (0.27 1.0 0.13 0.02) = 0.012% HB3 SER 49 - HN VAL 65 11.95 +/- 2.42 3.431% * 0.1671% (0.25 1.0 0.13 0.02) = 0.007% HA ASP- 82 - HN VAL 65 23.99 +/- 6.66 0.961% * 0.0890% (0.90 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 65 18.81 +/- 2.53 0.601% * 0.0945% (0.95 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN VAL 65 12.33 +/- 2.28 2.205% * 0.0196% (0.20 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN VAL 65 25.07 +/- 5.64 0.527% * 0.0642% (0.65 1.0 0.02 0.02) = 0.000% HA MET 126 - HN VAL 65 28.43 +/- 7.28 0.308% * 0.0890% (0.90 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 65 17.41 +/- 2.84 0.852% * 0.0226% (0.23 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 65 24.57 +/- 5.13 0.416% * 0.0221% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.24, 7.57, 118.56 ppm): 15 chemical-shift based assignments, quality = 0.898, support = 1.36, residual support = 1.6: HA PRO 59 - HN VAL 65 8.91 +/- 2.60 18.937% * 67.3032% (0.96 1.57 1.95) = 81.107% kept HA GLU- 56 - HN VAL 65 12.28 +/- 3.70 10.071% * 17.7757% (0.61 0.66 0.12) = 11.393% kept HA SER 49 - HN VAL 65 11.51 +/- 2.50 10.339% * 6.7348% (0.80 0.19 0.02) = 4.431% kept HB3 SER 49 - HN VAL 65 11.95 +/- 2.42 9.191% * 2.0455% (0.34 0.13 0.02) = 1.196% kept HA LYS+ 44 - HN VAL 65 11.02 +/- 2.41 13.031% * 0.8184% (0.14 0.13 0.02) = 0.679% kept HA GLU- 54 - HN VAL 65 15.56 +/- 3.82 4.864% * 0.7706% (0.87 0.02 0.02) = 0.239% kept HA ALA 42 - HN VAL 65 12.33 +/- 2.28 8.801% * 0.3652% (0.41 0.02 0.02) = 0.205% kept HA GLU- 75 - HN VAL 65 18.59 +/- 4.69 7.181% * 0.3334% (0.37 0.02 0.02) = 0.152% kept HA GLU- 18 - HN VAL 65 16.58 +/- 2.68 3.468% * 0.6789% (0.76 0.02 0.02) = 0.150% kept HA ASN 89 - HN VAL 65 18.81 +/- 2.53 2.666% * 0.8133% (0.91 0.02 0.02) = 0.138% kept HA VAL 73 - HN VAL 65 17.41 +/- 2.84 4.013% * 0.4048% (0.46 0.02 0.02) = 0.103% kept HA2 GLY 114 - HN VAL 65 19.59 +/- 3.60 2.263% * 0.6451% (0.73 0.02 0.02) = 0.093% HA LYS+ 108 - HN VAL 65 25.29 +/- 6.42 1.261% * 0.8404% (0.94 0.02 0.02) = 0.067% HA ARG+ 84 - HN VAL 65 22.30 +/- 4.87 2.882% * 0.1371% (0.15 0.02 0.02) = 0.025% HA LYS+ 110 - HN VAL 65 24.57 +/- 5.13 1.032% * 0.3334% (0.37 0.02 0.02) = 0.022% Reference assignment not found: HA VAL 65 - HN VAL 65 Distance limit 4.70 A violated in 14 structures by 2.25 A, kept. Peak 747 (2.10, 7.57, 118.56 ppm): 11 chemical-shift based assignments, quality = 0.996, support = 1.04, residual support = 1.03: * O HB VAL 65 - HN VAL 65 3.27 +/- 0.48 71.058% * 94.2919% (1.00 10.0 1.04 1.04) = 99.343% kept HG3 GLU- 56 - HN VAL 65 11.71 +/- 3.60 14.311% * 2.0693% (0.73 1.0 0.32 0.12) = 0.439% kept HA1 GLY 58 - HN VAL 65 10.06 +/- 2.69 5.243% * 2.5139% (0.19 1.0 1.50 0.02) = 0.195% kept HB3 GLU- 75 - HN VAL 65 17.90 +/- 4.92 3.921% * 0.1804% (1.00 1.0 0.02 0.02) = 0.010% HB3 LEU 43 - HN VAL 65 12.56 +/- 2.08 2.040% * 0.1382% (0.76 1.0 0.02 0.02) = 0.004% HB2 LEU 43 - HN VAL 65 12.45 +/- 1.49 1.763% * 0.1510% (0.83 1.0 0.02 0.02) = 0.004% HB VAL 87 - HN VAL 65 20.56 +/- 3.41 0.556% * 0.1804% (1.00 1.0 0.02 0.02) = 0.001% HB2 LYS+ 110 - HN VAL 65 24.33 +/- 5.59 0.355% * 0.1382% (0.76 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN VAL 65 25.55 +/- 5.42 0.297% * 0.1242% (0.69 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN VAL 65 29.66 +/- 6.77 0.201% * 0.1568% (0.87 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN VAL 65 25.46 +/- 4.46 0.253% * 0.0558% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 748 (2.31, 7.57, 118.56 ppm): 5 chemical-shift based assignments, quality = 0.952, support = 4.0, residual support = 19.1: * HG3 GLU- 64 - HN VAL 65 2.83 +/- 0.98 85.910% * 82.5304% (0.96 4.08 19.60) = 97.219% kept HA1 GLY 58 - HN VAL 65 10.06 +/- 2.69 12.178% * 16.6120% (0.53 1.50 0.02) = 2.774% kept HB3 PRO 86 - HN VAL 65 20.96 +/- 3.24 0.489% * 0.3969% (0.94 0.02 0.02) = 0.003% HB2 TYR 83 - HN VAL 65 22.88 +/- 5.78 0.926% * 0.1725% (0.41 0.02 0.02) = 0.002% HB2 PRO 86 - HN VAL 65 20.73 +/- 3.10 0.498% * 0.2882% (0.69 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 3 chemical-shift based assignments, quality = 0.906, support = 5.82, residual support = 39.1: HG3 GLU- 45 - HN GLU- 45 3.11 +/- 0.91 50.789% * 50.7219% (0.99 5.95 39.28) = 58.140% kept * HG2 GLU- 45 - HN GLU- 45 3.19 +/- 0.84 47.073% * 38.9316% (0.79 5.70 39.28) = 41.360% kept HA1 GLY 58 - HN GLU- 45 11.34 +/- 2.36 2.139% * 10.3465% (0.78 1.54 0.32) = 0.499% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 8.21, 118.40 ppm): 10 chemical-shift based assignments, quality = 0.805, support = 1.5, residual support = 2.41: * QG2 VAL 62 - HN GLU- 45 7.04 +/- 3.10 24.760% * 31.7775% (0.86 1.96 4.19) = 47.256% kept QG2 ILE 29 - HN GLU- 45 6.30 +/- 2.50 24.885% * 13.2222% (0.79 0.88 0.89) = 19.762% kept HG LEU 74 - HN GLU- 45 12.35 +/- 3.96 13.223% * 21.6721% (0.65 1.75 1.23) = 17.211% kept HG12 ILE 68 - HN GLU- 45 8.71 +/- 2.45 12.188% * 11.9543% (0.79 0.80 0.02) = 8.751% kept HG12 ILE 29 - HN GLU- 45 8.99 +/- 2.10 6.898% * 9.7729% (0.89 0.58 0.89) = 4.049% kept QD1 LEU 17 - HN GLU- 45 11.67 +/- 2.91 5.940% * 6.0722% (0.98 0.33 0.02) = 2.166% kept HG3 LYS+ 63 - HN GLU- 45 12.78 +/- 2.68 2.509% * 3.1151% (0.68 0.24 0.02) = 0.469% kept QG2 VAL 73 - HN GLU- 45 13.65 +/- 3.06 2.026% * 1.8140% (0.56 0.17 0.02) = 0.221% kept QG2 VAL 99 - HN GLU- 45 12.53 +/- 3.15 6.273% * 0.2268% (0.60 0.02 0.02) = 0.085% QG1 VAL 105 - HN GLU- 45 16.70 +/- 2.73 1.299% * 0.3730% (0.99 0.02 0.02) = 0.029% Distance limit 4.45 A violated in 1 structures by 0.18 A, kept. Peak 751 (2.26, 8.21, 118.40 ppm): 5 chemical-shift based assignments, quality = 0.424, support = 1.5, residual support = 0.313: HA1 GLY 58 - HN GLU- 45 11.34 +/- 2.36 35.635% * 93.8904% (0.42 1.54 0.32) = 97.688% kept HG2 GLU- 56 - HN GLU- 45 14.84 +/- 3.15 18.889% * 1.8571% (0.64 0.02 0.02) = 1.024% kept HG3 GLU- 75 - HN GLU- 45 17.08 +/- 4.07 18.029% * 0.9792% (0.34 0.02 0.02) = 0.515% kept HB VAL 80 - HN GLU- 45 22.91 +/- 4.28 5.578% * 2.7705% (0.95 0.02 0.02) = 0.451% kept HB3 PRO 52 - HN GLU- 45 14.22 +/- 3.07 21.870% * 0.5028% (0.17 0.02 0.02) = 0.321% kept Distance limit 4.28 A violated in 20 structures by 5.50 A, eliminated. Peak unassigned. Peak 752 (1.49, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.321, support = 1.13, residual support = 1.03: HB3 LEU 67 - HN GLU- 45 5.73 +/- 2.92 40.860% * 17.4375% (0.25 1.03 1.00) = 36.069% kept * HG LEU 43 - HN GLU- 45 5.69 +/- 0.69 30.871% * 21.1875% (0.27 1.13 1.34) = 33.111% kept HG LEU 74 - HN GLU- 45 12.35 +/- 3.96 13.317% * 26.3242% (0.22 1.75 1.23) = 17.747% kept QB ALA 70 - HN GLU- 45 11.43 +/- 2.74 7.804% * 32.2722% (0.79 0.60 0.02) = 12.749% kept HB2 LYS+ 72 - HN GLU- 45 13.53 +/- 3.38 3.175% * 0.9293% (0.68 0.02 0.02) = 0.149% kept HG3 LYS+ 72 - HN GLU- 45 14.14 +/- 3.02 2.699% * 0.7660% (0.56 0.02 0.02) = 0.105% kept HD3 LYS+ 108 - HN GLU- 45 25.51 +/- 5.51 1.274% * 1.0833% (0.79 0.02 0.02) = 0.070% Distance limit 4.97 A violated in 0 structures by 0.07 A, kept. Peak 753 (7.79, 8.22, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 5.9, residual support = 20.5: * T HN THR 46 - HN GLU- 45 2.65 +/- 0.47 97.547% * 99.2265% (0.94 10.00 5.90 20.51) = 99.996% kept T HN ALA 93 - HN GLU- 45 18.50 +/- 2.70 0.436% * 0.6433% (0.61 10.00 0.02 0.02) = 0.003% HN VAL 87 - HN GLU- 45 17.51 +/- 3.88 0.645% * 0.0994% (0.94 1.00 0.02 0.02) = 0.001% HN LYS+ 55 - HN GLU- 45 13.46 +/- 2.40 1.372% * 0.0307% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.90, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 4.09, residual support = 26.0: * T HN LYS+ 44 - HN GLU- 45 3.03 +/- 0.55 98.307% * 99.9276% (0.71 10.00 4.09 26.03) = 99.999% kept HN LEU 90 - HN GLU- 45 16.91 +/- 3.58 1.693% * 0.0724% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 755 (2.02, 8.21, 118.40 ppm): 16 chemical-shift based assignments, quality = 0.841, support = 6.22, residual support = 37.7: * O HB3 GLU- 45 - HN GLU- 45 2.84 +/- 0.59 40.156% * 67.4767% (0.91 10.0 6.48 39.28) = 77.477% kept HB2 LYS+ 44 - HN GLU- 45 3.81 +/- 0.98 25.781% * 15.4607% (0.99 1.0 4.23 26.03) = 11.397% kept O HB2 GLU- 45 - HN GLU- 45 3.19 +/- 0.45 26.530% * 14.4657% (0.20 10.0 6.46 39.28) = 10.974% kept HB VAL 62 - HN GLU- 45 9.45 +/- 3.59 2.598% * 1.9497% (0.41 1.0 1.30 4.19) = 0.145% kept HB3 PRO 31 - HN GLU- 45 9.66 +/- 1.87 1.043% * 0.0731% (0.99 1.0 0.02 0.02) = 0.002% HB2 GLU- 18 - HN GLU- 45 13.17 +/- 3.23 0.712% * 0.0531% (0.72 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 45 11.97 +/- 2.37 0.582% * 0.0585% (0.79 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 45 17.80 +/- 3.76 0.460% * 0.0675% (0.91 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 45 15.51 +/- 3.75 0.492% * 0.0327% (0.44 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 19.28 +/- 3.53 0.203% * 0.0716% (0.97 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 22.38 +/- 5.06 0.246% * 0.0585% (0.79 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 19.15 +/- 3.44 0.191% * 0.0691% (0.93 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 17.02 +/- 3.20 0.386% * 0.0301% (0.41 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 17.45 +/- 3.18 0.294% * 0.0385% (0.52 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 19.01 +/- 3.23 0.168% * 0.0473% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 21.67 +/- 4.01 0.159% * 0.0473% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 758 (8.21, 8.22, 118.42 ppm): 1 diagonal assignment: * HN GLU- 45 - HN GLU- 45 (0.95) kept Peak 759 (2.43, 8.22, 118.42 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 5.8, residual support = 39.1: * HG2 GLU- 45 - HN GLU- 45 3.19 +/- 0.84 47.073% * 48.9435% (0.96 5.70 39.28) = 52.336% kept HG3 GLU- 45 - HN GLU- 45 3.11 +/- 0.91 50.789% * 40.8854% (0.77 5.95 39.28) = 47.170% kept HA1 GLY 58 - HN GLU- 45 11.34 +/- 2.36 2.139% * 10.1711% (0.74 1.54 0.32) = 0.494% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 761 (0.93, 8.22, 118.42 ppm): 12 chemical-shift based assignments, quality = 0.668, support = 1.57, residual support = 2.39: * QG2 VAL 62 - HN GLU- 45 7.04 +/- 3.10 22.749% * 28.6056% (0.73 1.96 4.19) = 47.233% kept QG2 ILE 29 - HN GLU- 45 6.30 +/- 2.50 22.223% * 11.5892% (0.66 0.88 0.89) = 18.693% kept HG LEU 74 - HN GLU- 45 12.35 +/- 3.96 11.162% * 21.8565% (0.62 1.75 1.23) = 17.707% kept HG12 ILE 68 - HN GLU- 45 8.71 +/- 2.45 8.324% * 10.4779% (0.66 0.80 0.02) = 6.330% kept HG13 ILE 68 - HN GLU- 45 8.73 +/- 2.76 10.141% * 6.7228% (0.17 2.01 0.02) = 4.948% kept HG12 ILE 29 - HN GLU- 45 8.99 +/- 2.10 4.909% * 8.9154% (0.77 0.58 0.89) = 3.176% kept QD1 LEU 17 - HN GLU- 45 11.67 +/- 2.91 2.511% * 6.2457% (0.95 0.33 0.02) = 1.138% kept HG3 LYS+ 63 - HN GLU- 45 12.78 +/- 2.68 1.877% * 2.6233% (0.54 0.24 0.02) = 0.357% kept QG2 VAL 73 - HN GLU- 45 13.65 +/- 3.06 1.534% * 2.2487% (0.66 0.17 0.02) = 0.250% kept QG2 VAL 99 - HN GLU- 45 12.53 +/- 3.15 5.665% * 0.2774% (0.69 0.02 0.02) = 0.114% kept QG2 VAL 87 - HN GLU- 45 14.76 +/- 3.90 8.293% * 0.0589% (0.15 0.02 0.02) = 0.035% QG1 VAL 105 - HN GLU- 45 16.70 +/- 2.73 0.612% * 0.3786% (0.95 0.02 0.02) = 0.017% Distance limit 4.71 A violated in 1 structures by 0.12 A, kept. Peak 762 (1.49, 8.22, 118.42 ppm): 7 chemical-shift based assignments, quality = 0.369, support = 1.11, residual support = 0.97: HB3 LEU 67 - HN GLU- 45 5.73 +/- 2.92 40.860% * 24.7275% (0.36 1.03 1.00) = 50.069% kept HG LEU 43 - HN GLU- 45 5.69 +/- 0.69 30.871% * 12.5736% (0.17 1.13 1.34) = 19.235% kept HG LEU 74 - HN GLU- 45 12.35 +/- 3.96 13.317% * 25.6275% (0.22 1.75 1.23) = 16.913% kept QB ALA 70 - HN GLU- 45 11.43 +/- 2.74 7.804% * 35.0521% (0.88 0.60 0.02) = 13.555% kept HB2 LYS+ 72 - HN GLU- 45 13.53 +/- 3.38 3.175% * 0.6706% (0.50 0.02 0.02) = 0.106% kept HG3 LYS+ 72 - HN GLU- 45 14.14 +/- 3.02 2.699% * 0.5240% (0.39 0.02 0.02) = 0.070% HD3 LYS+ 108 - HN GLU- 45 25.51 +/- 5.51 1.274% * 0.8246% (0.62 0.02 0.02) = 0.052% Distance limit 5.12 A violated in 0 structures by 0.05 A, kept. Peak 763 (4.22, 8.22, 118.42 ppm): 14 chemical-shift based assignments, quality = 0.466, support = 5.16, residual support = 18.0: O HA LYS+ 44 - HN GLU- 45 3.15 +/- 0.43 47.699% * 34.4066% (0.18 10.0 6.65 26.03) = 60.979% kept * HA ALA 42 - HN GLU- 45 4.80 +/- 1.67 29.530% * 26.5881% (0.95 1.0 2.97 5.27) = 29.173% kept HA SER 49 - HN GLU- 45 7.51 +/- 1.85 6.089% * 22.7568% (0.69 1.0 3.47 6.37) = 5.148% kept HB3 SER 49 - HN GLU- 45 7.62 +/- 2.15 9.836% * 12.4452% (0.96 1.0 1.38 6.37) = 4.548% kept HA VAL 73 - HN GLU- 45 14.67 +/- 3.38 1.158% * 1.6227% (0.32 1.0 0.53 0.02) = 0.070% HA PRO 59 - HN GLU- 45 12.14 +/- 2.31 1.331% * 1.2703% (0.21 1.0 0.63 0.02) = 0.063% HA GLU- 18 - HN GLU- 45 12.65 +/- 2.66 1.586% * 0.1380% (0.73 1.0 0.02 0.02) = 0.008% HA ASN 89 - HN GLU- 45 15.99 +/- 2.86 0.546% * 0.1686% (0.89 1.0 0.02 0.02) = 0.003% HA GLU- 54 - HN GLU- 45 15.17 +/- 2.54 0.530% * 0.1168% (0.62 1.0 0.02 0.02) = 0.002% HA GLU- 64 - HN GLU- 45 12.72 +/- 2.21 0.956% * 0.0450% (0.24 1.0 0.02 0.02) = 0.002% HA LYS+ 110 - HN GLU- 45 22.44 +/- 3.45 0.162% * 0.1802% (0.95 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN GLU- 45 23.28 +/- 4.32 0.159% * 0.1380% (0.73 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN GLU- 45 21.56 +/- 4.36 0.207% * 0.0879% (0.47 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 45 23.55 +/- 5.16 0.211% * 0.0357% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 764 (2.02, 8.22, 118.42 ppm): 16 chemical-shift based assignments, quality = 0.841, support = 6.24, residual support = 37.9: * O HB3 GLU- 45 - HN GLU- 45 2.84 +/- 0.59 40.156% * 64.9916% (0.94 10.0 6.48 39.28) = 75.441% kept O HB2 GLU- 45 - HN GLU- 45 3.19 +/- 0.45 26.530% * 18.4351% (0.27 10.0 6.46 39.28) = 14.138% kept HB2 LYS+ 44 - HN GLU- 45 3.81 +/- 0.98 25.781% * 13.7464% (0.94 1.0 4.23 26.03) = 10.244% kept HB VAL 62 - HN GLU- 45 9.45 +/- 3.59 2.598% * 2.2632% (0.50 1.0 1.30 4.19) = 0.170% kept HB3 PRO 31 - HN GLU- 45 9.66 +/- 1.87 1.043% * 0.0650% (0.94 1.0 0.02 0.02) = 0.002% HB2 GLU- 18 - HN GLU- 45 13.17 +/- 3.23 0.712% * 0.0402% (0.58 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 45 11.97 +/- 2.37 0.582% * 0.0455% (0.66 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 45 17.80 +/- 3.76 0.460% * 0.0554% (0.80 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 45 15.51 +/- 3.75 0.492% * 0.0316% (0.46 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 22.38 +/- 5.06 0.246% * 0.0595% (0.86 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 17.02 +/- 3.20 0.386% * 0.0349% (0.50 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 19.28 +/- 3.53 0.203% * 0.0612% (0.88 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 19.15 +/- 3.44 0.191% * 0.0575% (0.83 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 21.67 +/- 4.01 0.159% * 0.0507% (0.73 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 17.45 +/- 3.18 0.294% * 0.0273% (0.39 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 19.01 +/- 3.23 0.168% * 0.0349% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 765 (2.25, 8.22, 118.42 ppm): 6 chemical-shift based assignments, quality = 0.408, support = 1.5, residual support = 0.312: HA1 GLY 58 - HN GLU- 45 11.34 +/- 2.36 33.116% * 92.8263% (0.40 1.54 0.32) = 97.246% kept HG2 GLU- 56 - HN GLU- 45 14.84 +/- 3.15 17.621% * 2.0792% (0.69 0.02 0.02) = 1.159% kept HG3 GLU- 75 - HN GLU- 45 17.08 +/- 4.07 16.740% * 1.1772% (0.39 0.02 0.02) = 0.623% kept HB VAL 80 - HN GLU- 45 22.91 +/- 4.28 5.163% * 2.8380% (0.95 0.02 0.02) = 0.464% kept HB3 PRO 52 - HN GLU- 45 14.22 +/- 3.07 20.229% * 0.6375% (0.21 0.02 0.02) = 0.408% kept HG3 MET 118 - HN GLU- 45 20.45 +/- 4.16 7.131% * 0.4418% (0.15 0.02 0.02) = 0.100% Distance limit 4.53 A violated in 20 structures by 5.25 A, eliminated. Peak unassigned. Peak 766 (4.14, 8.11, 118.45 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 4.85, residual support = 19.6: O HB2 SER 88 - HN SER 88 2.86 +/- 0.49 68.469% * 80.8762% (0.94 10.0 4.85 19.42) = 93.430% kept HA ASN 89 - HN SER 88 4.71 +/- 0.46 20.581% * 18.9064% (0.92 1.0 4.77 21.54) = 6.565% kept HB THR 106 - HN SER 88 10.39 +/- 3.14 7.829% * 0.0180% (0.21 1.0 0.02 0.26) = 0.002% HA2 GLY 71 - HN SER 88 14.51 +/- 2.94 0.833% * 0.0747% (0.87 1.0 0.02 0.02) = 0.001% HD2 PRO 59 - HN SER 88 17.42 +/- 5.79 0.767% * 0.0618% (0.72 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 88 16.49 +/- 3.23 0.835% * 0.0380% (0.44 1.0 0.02 0.02) = 0.001% HA ARG+ 53 - HN SER 88 17.43 +/- 5.11 0.685% * 0.0250% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.11, 118.45 ppm): 12 chemical-shift based assignments, quality = 0.534, support = 3.23, residual support = 25.5: O HA VAL 87 - HN SER 88 3.20 +/- 0.31 23.391% * 39.2863% (0.53 10.0 2.62 33.65) = 52.042% kept * O HB3 SER 88 - HN SER 88 3.57 +/- 0.40 19.144% * 31.1104% (0.42 10.0 4.27 19.42) = 33.728% kept HA ASN 89 - HN SER 88 4.71 +/- 0.46 7.117% * 15.2700% (0.87 1.0 4.77 21.54) = 6.155% kept HB2 SER 85 - HN SER 88 4.62 +/- 1.22 12.922% * 4.3122% (0.82 1.0 1.43 0.28) = 3.156% kept HD2 PRO 86 - HN SER 88 4.85 +/- 1.04 8.922% * 5.9030% (0.92 1.0 1.74 2.56) = 2.983% kept HD3 PRO 86 - HN SER 88 3.46 +/- 1.01 24.025% * 1.0735% (0.13 1.0 2.29 2.56) = 1.461% kept HD2 PRO 116 - HN SER 88 7.32 +/- 1.33 2.916% * 2.8707% (0.94 1.0 0.83 0.02) = 0.474% kept HA LYS+ 44 - HN SER 88 16.49 +/- 3.23 0.350% * 0.0497% (0.68 1.0 0.02 0.02) = 0.001% HA VAL 125 - HN SER 88 19.28 +/- 4.76 0.214% * 0.0692% (0.94 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN SER 88 16.63 +/- 3.56 0.246% * 0.0260% (0.35 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 88 15.21 +/- 3.25 0.357% * 0.0167% (0.23 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 88 15.74 +/- 3.51 0.395% * 0.0122% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 768 (8.11, 8.11, 118.45 ppm): 1 diagonal assignment: * HN SER 88 - HN SER 88 (0.88) kept Peak 769 (7.79, 8.11, 118.45 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 4.84, residual support = 33.6: * T HN VAL 87 - HN SER 88 2.19 +/- 0.69 92.847% * 99.7904% (0.93 10.00 4.84 33.65) = 99.996% kept HN LYS+ 55 - HN SER 88 17.13 +/- 5.03 4.101% * 0.0378% (0.35 1.00 0.02 0.02) = 0.002% HN ALA 93 - HN SER 88 10.40 +/- 1.61 2.001% * 0.0731% (0.68 1.00 0.02 0.02) = 0.002% HN THR 46 - HN SER 88 17.10 +/- 3.64 1.051% * 0.0987% (0.92 1.00 0.02 0.02) = 0.001% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.78, 8.11, 118.45 ppm): 5 chemical-shift based assignments, quality = 0.395, support = 3.86, residual support = 16.8: * HA ASN 89 - HN SER 88 4.71 +/- 0.46 58.491% * 48.5971% (0.24 4.77 21.54) = 77.858% kept HA PRO 116 - HN SER 88 7.90 +/- 1.41 19.343% * 30.9146% (0.94 0.79 0.02) = 16.379% kept HA ASP- 115 - HN SER 88 9.36 +/- 1.64 10.460% * 12.0292% (0.92 0.31 0.02) = 3.447% kept HA LYS+ 113 - HN SER 88 9.41 +/- 1.78 10.139% * 8.3208% (0.85 0.24 0.02) = 2.311% kept HA VAL 40 - HN SER 88 17.88 +/- 3.52 1.567% * 0.1382% (0.17 0.02 0.02) = 0.006% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 771 (4.39, 8.11, 118.45 ppm): 12 chemical-shift based assignments, quality = 0.934, support = 4.62, residual support = 19.5: * O HA SER 88 - HN SER 88 2.73 +/- 0.18 73.479% * 84.5400% (0.94 10.0 4.61 19.42) = 96.184% kept HA ASN 89 - HN SER 88 4.71 +/- 0.46 16.342% * 15.0561% (0.70 1.0 4.77 21.54) = 3.810% kept HA VAL 73 - HN SER 88 11.10 +/- 1.96 1.491% * 0.0820% (0.91 1.0 0.02 0.02) = 0.002% HA TRP 51 - HN SER 88 15.84 +/- 5.15 1.226% * 0.0706% (0.79 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN SER 88 18.46 +/- 6.56 1.006% * 0.0513% (0.57 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN SER 88 12.57 +/- 4.44 2.989% * 0.0148% (0.17 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN SER 88 18.89 +/- 4.97 0.540% * 0.0412% (0.46 1.0 0.02 0.02) = 0.000% HA THR 24 - HN SER 88 16.06 +/- 4.36 0.602% * 0.0348% (0.39 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN SER 88 20.49 +/- 4.63 0.344% * 0.0479% (0.53 1.0 0.02 0.02) = 0.000% HA THR 38 - HN SER 88 19.22 +/- 4.47 0.448% * 0.0317% (0.35 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 88 14.72 +/- 4.14 1.018% * 0.0130% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN SER 88 17.09 +/- 3.12 0.516% * 0.0167% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 772 (4.90, 8.11, 118.45 ppm): 6 chemical-shift based assignments, quality = 0.153, support = 4.71, residual support = 21.3: * HA ASN 89 - HN SER 88 4.71 +/- 0.46 50.325% * 93.8194% (0.15 4.77 21.54) = 98.752% kept HA GLN 102 - HN SER 88 8.32 +/- 2.54 21.410% * 1.7166% (0.65 0.02 0.95) = 0.769% kept HA SER 69 - HN SER 88 14.66 +/- 3.49 9.928% * 0.9379% (0.35 0.02 0.02) = 0.195% kept HA ILE 19 - HN SER 88 10.98 +/- 3.20 14.110% * 0.4946% (0.19 0.02 0.14) = 0.146% kept HA ALA 33 - HN SER 88 15.41 +/- 3.78 2.688% * 1.7166% (0.65 0.02 0.02) = 0.097% HA HIS+ 98 - HN SER 88 15.74 +/- 1.97 1.538% * 1.3148% (0.50 0.02 0.02) = 0.042% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 773 (0.91, 8.11, 118.45 ppm): 14 chemical-shift based assignments, quality = 0.839, support = 5.26, residual support = 28.9: * QG2 VAL 87 - HN SER 88 3.22 +/- 0.83 36.453% * 61.2024% (0.87 5.94 33.65) = 81.935% kept QG2 VAL 105 - HN SER 88 6.45 +/- 2.67 18.457% * 22.2599% (0.76 2.49 8.16) = 15.089% kept QD1 LEU 17 - HN SER 88 6.35 +/- 2.14 13.690% * 2.3269% (0.26 0.75 0.12) = 1.170% kept QG1 VAL 105 - HN SER 88 7.34 +/- 2.28 11.080% * 2.0374% (0.24 0.73 8.16) = 0.829% kept QG2 VAL 73 - HN SER 88 9.38 +/- 2.62 3.606% * 3.4371% (0.76 0.38 0.02) = 0.455% kept HG LEU 74 - HN SER 88 10.73 +/- 2.61 2.001% * 3.4732% (0.55 0.53 0.02) = 0.255% kept HG13 ILE 68 - HN SER 88 12.58 +/- 2.60 1.256% * 4.4787% (0.89 0.42 0.02) = 0.207% kept QG1 VAL 47 - HN SER 88 14.11 +/- 2.92 3.209% * 0.1864% (0.79 0.02 0.02) = 0.022% QG1 VAL 80 - HN SER 88 12.12 +/- 2.62 4.140% * 0.0917% (0.39 0.02 0.02) = 0.014% QD1 LEU 67 - HN SER 88 13.57 +/- 3.35 1.350% * 0.2001% (0.85 0.02 0.02) = 0.010% QG2 VAL 99 - HN SER 88 13.44 +/- 2.58 1.325% * 0.1706% (0.72 0.02 0.02) = 0.008% QG1 VAL 122 - HN SER 88 12.15 +/- 3.66 1.336% * 0.0620% (0.26 0.02 0.02) = 0.003% QG2 VAL 47 - HN SER 88 15.00 +/- 3.13 1.750% * 0.0391% (0.17 0.02 0.02) = 0.003% QG2 VAL 125 - HN SER 88 17.25 +/- 4.47 0.347% * 0.0344% (0.15 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 774 (7.90, 7.90, 118.11 ppm): 1 diagonal assignment: * HN LYS+ 44 - HN LYS+ 44 (0.78) kept Peak 775 (0.76, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.875, support = 2.93, residual support = 18.9: * HG3 LYS+ 44 - HN LYS+ 44 3.32 +/- 0.88 66.846% * 77.6523% (0.90 2.98 19.39) = 96.170% kept QD1 ILE 68 - HN LYS+ 44 6.57 +/- 2.05 21.683% * 7.0356% (0.14 1.75 6.78) = 2.826% kept HG LEU 74 - HN LYS+ 44 11.87 +/- 3.28 3.300% * 11.1544% (0.20 1.97 1.29) = 0.682% kept HG3 LYS+ 66 - HN LYS+ 44 10.40 +/- 2.45 4.195% * 3.7055% (0.37 0.35 0.32) = 0.288% kept HG12 ILE 100 - HN LYS+ 44 12.50 +/- 3.80 3.976% * 0.4523% (0.78 0.02 0.02) = 0.033% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.26, 7.90, 118.11 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 1.79, residual support = 2.71: HA1 GLY 58 - HN LYS+ 44 12.51 +/- 2.27 42.204% * 96.8348% (0.40 1.81 2.74) = 98.873% kept HG2 GLU- 56 - HN LYS+ 44 16.00 +/- 3.24 22.146% * 0.9181% (0.34 0.02 0.02) = 0.492% kept HB VAL 80 - HN LYS+ 44 22.69 +/- 3.71 8.561% * 1.8696% (0.69 0.02 0.02) = 0.387% kept HG3 GLU- 75 - HN LYS+ 44 16.35 +/- 3.89 27.090% * 0.3775% (0.14 0.02 0.02) = 0.247% kept Reference assignment not found: HB2 LYS+ 44 - HN LYS+ 44 Distance limit 4.56 A violated in 20 structures by 6.45 A, eliminated. Peak unassigned. Peak 777 (3.52, 7.90, 118.11 ppm): 4 chemical-shift based assignments, quality = 0.323, support = 0.883, residual support = 0.523: HA1 GLY 30 - HN LYS+ 44 8.72 +/- 3.85 35.578% * 40.0415% (0.20 1.29 0.62) = 45.562% kept HA ILE 48 - HN LYS+ 44 8.33 +/- 1.55 28.036% * 43.3315% (0.42 0.67 0.61) = 38.855% kept HB3 SER 69 - HN LYS+ 44 9.30 +/- 3.04 31.402% * 15.3059% (0.44 0.23 0.02) = 15.372% kept HA ASN 89 - HN LYS+ 44 15.70 +/- 2.06 4.984% * 1.3211% (0.43 0.02 0.02) = 0.211% kept Reference assignment not found: HA LYS+ 44 - HN LYS+ 44 Distance limit 4.86 A violated in 8 structures by 1.07 A, kept. Peak 778 (2.08, 7.90, 118.11 ppm): 12 chemical-shift based assignments, quality = 0.674, support = 3.91, residual support = 8.04: * HB2 LEU 43 - HN LYS+ 44 3.89 +/- 0.54 39.638% * 65.3895% (0.85 3.56 8.07) = 71.110% kept HB3 LEU 43 - HN LYS+ 44 3.73 +/- 0.71 44.333% * 23.3639% (0.23 4.82 8.07) = 28.417% kept HA1 GLY 58 - HN LYS+ 44 12.51 +/- 2.27 1.479% * 5.9636% (0.15 1.81 2.74) = 0.242% kept HB3 GLU- 75 - HN LYS+ 44 14.72 +/- 3.55 1.737% * 3.0376% (0.89 0.16 0.02) = 0.145% kept HB VAL 65 - HN LYS+ 44 11.18 +/- 2.97 6.799% * 0.2513% (0.58 0.02 0.02) = 0.047% HB VAL 87 - HN LYS+ 44 18.08 +/- 4.57 2.626% * 0.2669% (0.62 0.02 0.02) = 0.019% HG3 ARG+ 53 - HN LYS+ 44 15.68 +/- 2.96 0.981% * 0.1891% (0.44 0.02 0.02) = 0.005% HB3 LYS+ 120 - HN LYS+ 44 22.41 +/- 4.82 0.446% * 0.3245% (0.75 0.02 0.02) = 0.004% HB VAL 125 - HN LYS+ 44 27.06 +/- 6.28 0.317% * 0.3586% (0.83 0.02 0.02) = 0.003% HB2 LYS+ 110 - HN LYS+ 44 22.57 +/- 3.24 0.262% * 0.3808% (0.89 0.02 0.02) = 0.003% HD3 LYS+ 110 - HN LYS+ 44 23.32 +/- 3.62 0.252% * 0.3876% (0.90 0.02 0.02) = 0.003% HG3 GLU- 56 - HN LYS+ 44 15.07 +/- 3.35 1.129% * 0.0865% (0.20 0.02 0.02) = 0.003% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.20, 7.90, 118.11 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 4.09, residual support = 26.0: * T HN GLU- 45 - HN LYS+ 44 3.03 +/- 0.55 94.155% * 99.3966% (0.62 10.00 4.09 26.03) = 99.993% kept HN ALA 33 - HN LYS+ 44 11.74 +/- 2.14 2.536% * 0.1396% (0.87 1.00 0.02 0.02) = 0.004% HN LYS+ 117 - HN LYS+ 44 18.70 +/- 3.93 0.831% * 0.1434% (0.90 1.00 0.02 0.02) = 0.001% HN ASN 119 - HN LYS+ 44 21.10 +/- 3.57 0.504% * 0.1255% (0.78 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN LYS+ 44 16.35 +/- 2.75 0.950% * 0.0595% (0.37 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN LYS+ 44 17.58 +/- 1.98 0.638% * 0.0649% (0.41 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN LYS+ 44 21.78 +/- 4.02 0.387% * 0.0704% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.48, 7.90, 118.11 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 1.79, residual support = 2.18: HB3 LEU 67 - HN LYS+ 44 5.74 +/- 2.95 49.801% * 36.2331% (0.50 1.94 3.03) = 64.263% kept QB ALA 70 - HN LYS+ 44 10.89 +/- 2.81 16.167% * 46.1231% (0.88 1.40 0.44) = 26.555% kept HG LEU 74 - HN LYS+ 44 11.87 +/- 3.28 15.687% * 15.5821% (0.21 1.97 1.29) = 8.705% kept HB2 LYS+ 72 - HN LYS+ 44 12.73 +/- 2.87 7.364% * 1.0200% (0.30 0.09 0.02) = 0.268% kept HG3 LYS+ 72 - HN LYS+ 44 13.20 +/- 2.81 5.841% * 0.7456% (0.22 0.09 0.02) = 0.155% kept HD3 LYS+ 108 - HN LYS+ 44 25.58 +/- 4.68 5.140% * 0.2961% (0.40 0.02 0.02) = 0.054% Reference assignment not found: HB3 LEU 43 - HN LYS+ 44 Distance limit 4.88 A violated in 5 structures by 0.90 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): 15 chemical-shift based assignments, quality = 0.809, support = 1.65, residual support = 2.96: QD1 LEU 67 - HN LYS+ 44 5.55 +/- 3.15 26.407% * 27.0405% (0.85 1.73 3.03) = 45.797% kept * QG1 VAL 47 - HN LYS+ 44 5.80 +/- 1.61 19.249% * 23.4160% (0.81 1.58 1.33) = 28.909% kept HG13 ILE 68 - HN LYS+ 44 7.88 +/- 2.19 9.794% * 25.0045% (0.89 1.54 6.78) = 15.707% kept HG LEU 74 - HN LYS+ 44 11.87 +/- 3.28 6.197% * 19.0160% (0.53 1.97 1.29) = 7.558% kept QG2 VAL 47 - HN LYS+ 44 6.69 +/- 1.64 10.546% * 2.2008% (0.20 0.60 1.33) = 1.489% kept QD1 LEU 17 - HN LYS+ 44 11.41 +/- 2.08 3.121% * 1.0914% (0.20 0.30 0.02) = 0.219% kept QG2 VAL 73 - HN LYS+ 44 12.95 +/- 3.02 2.121% * 0.9327% (0.66 0.08 0.02) = 0.127% kept QG2 VAL 87 - HN LYS+ 44 14.94 +/- 3.46 3.978% * 0.3197% (0.87 0.02 0.02) = 0.082% QG1 VAL 40 - HN LYS+ 44 6.28 +/- 1.09 13.326% * 0.0580% (0.16 0.02 0.02) = 0.050% QG2 VAL 99 - HN LYS+ 44 12.13 +/- 3.15 2.322% * 0.2276% (0.62 0.02 0.02) = 0.034% QG2 VAL 105 - HN LYS+ 44 15.21 +/- 2.16 0.812% * 0.2874% (0.78 0.02 0.02) = 0.015% QG1 VAL 80 - HN LYS+ 44 18.68 +/- 3.38 0.708% * 0.1613% (0.44 0.02 0.02) = 0.007% QG1 VAL 122 - HN LYS+ 44 19.79 +/- 4.37 0.514% * 0.1130% (0.31 0.02 0.02) = 0.004% QG1 VAL 105 - HN LYS+ 44 16.63 +/- 2.23 0.591% * 0.0656% (0.18 0.02 0.02) = 0.002% QG2 VAL 125 - HN LYS+ 44 22.91 +/- 5.41 0.314% * 0.0656% (0.18 0.02 0.02) = 0.001% Distance limit 5.15 A violated in 1 structures by 0.09 A, kept. Peak 782 (1.80, 7.90, 118.11 ppm): 14 chemical-shift based assignments, quality = 0.872, support = 3.12, residual support = 19.3: O HB3 LYS+ 44 - HN LYS+ 44 3.03 +/- 0.51 79.967% * 95.6233% (0.87 10.0 3.12 19.39) = 99.739% kept HG2 PRO 31 - HN LYS+ 44 8.67 +/- 2.25 5.349% * 3.5985% (0.72 1.0 0.91 1.20) = 0.251% kept HB3 LYS+ 63 - HN LYS+ 44 13.48 +/- 2.54 1.421% * 0.0915% (0.83 1.0 0.02 0.02) = 0.002% HB2 LYS+ 117 - HN LYS+ 44 19.12 +/- 4.48 1.170% * 0.0989% (0.90 1.0 0.02 0.02) = 0.002% HD3 LYS+ 72 - HN LYS+ 44 13.84 +/- 3.30 2.400% * 0.0444% (0.41 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HN LYS+ 44 19.43 +/- 4.39 0.889% * 0.0989% (0.90 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN LYS+ 44 18.85 +/- 3.46 0.772% * 0.0757% (0.69 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN LYS+ 44 12.81 +/- 2.23 1.724% * 0.0338% (0.31 1.0 0.02 0.02) = 0.001% HB3 LYS+ 113 - HN LYS+ 44 18.96 +/- 3.75 0.585% * 0.0989% (0.90 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN LYS+ 44 15.94 +/- 2.71 1.348% * 0.0338% (0.31 1.0 0.02 0.02) = 0.001% HD3 LYS+ 117 - HN LYS+ 44 19.89 +/- 4.91 1.574% * 0.0275% (0.25 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN LYS+ 44 15.14 +/- 3.77 2.185% * 0.0196% (0.18 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN LYS+ 44 24.18 +/- 4.86 0.348% * 0.0991% (0.90 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 44 23.24 +/- 3.74 0.268% * 0.0561% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.78, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.247, support = 5.56, residual support = 19.3: O HA LYS+ 44 - HN LYS+ 44 2.83 +/- 0.08 91.650% * 90.3849% (0.24 10.0 5.59 19.39) = 99.320% kept HA ILE 48 - HN LYS+ 44 8.33 +/- 1.55 6.191% * 9.0986% (0.73 1.0 0.67 0.61) = 0.675% kept HB3 SER 27 - HN LYS+ 44 13.84 +/- 2.83 1.183% * 0.1763% (0.48 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN LYS+ 44 15.70 +/- 2.06 0.694% * 0.2740% (0.74 1.0 0.02 0.02) = 0.002% HD3 PRO 112 - HN LYS+ 44 21.00 +/- 3.13 0.282% * 0.0663% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 784 (8.82, 8.83, 118.01 ppm): 1 diagonal assignment: * HN LYS+ 60 - HN LYS+ 60 (0.89) kept Peak 785 (4.26, 8.83, 118.01 ppm): 17 chemical-shift based assignments, quality = 0.612, support = 3.94, residual support = 17.3: * O HA PRO 59 - HN LYS+ 60 3.09 +/- 0.35 46.607% * 80.4633% (0.60 10.0 3.97 17.30) = 88.773% kept HD3 PRO 59 - HN LYS+ 60 4.25 +/- 0.89 26.911% * 17.2657% (0.68 1.0 3.79 17.30) = 10.999% kept HA VAL 65 - HN LYS+ 60 8.15 +/- 2.40 7.330% * 1.1438% (0.76 1.0 0.23 0.02) = 0.198% kept HA GLU- 56 - HN LYS+ 60 9.59 +/- 2.03 4.374% * 0.1280% (0.96 1.0 0.02 0.02) = 0.013% HA SER 49 - HN LYS+ 60 9.24 +/- 2.85 7.761% * 0.0205% (0.15 1.0 0.02 0.02) = 0.004% HA PRO 52 - HN LYS+ 60 11.86 +/- 2.45 1.219% * 0.0911% (0.68 1.0 0.02 0.02) = 0.003% HA LYS+ 108 - HN LYS+ 60 24.52 +/- 8.25 0.797% * 0.0858% (0.64 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN LYS+ 60 20.83 +/- 6.82 0.736% * 0.0858% (0.64 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 60 18.09 +/- 5.49 0.483% * 0.1191% (0.89 1.0 0.02 0.50) = 0.001% HA2 GLY 114 - HN LYS+ 60 17.49 +/- 4.56 0.462% * 0.1190% (0.89 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN LYS+ 60 19.44 +/- 3.86 0.324% * 0.1315% (0.99 1.0 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 60 19.99 +/- 5.14 0.318% * 0.0911% (0.68 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 60 18.39 +/- 3.69 0.356% * 0.0753% (0.56 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN LYS+ 60 21.86 +/- 5.59 0.248% * 0.1062% (0.80 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN LYS+ 60 12.88 +/- 2.39 0.929% * 0.0263% (0.20 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN LYS+ 60 15.75 +/- 4.27 0.890% * 0.0180% (0.13 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 60 22.37 +/- 5.79 0.255% * 0.0295% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 786 (7.43, 8.83, 118.01 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 4.58, residual support = 16.0: * T HN THR 61 - HN LYS+ 60 3.56 +/- 0.44 86.863% * 98.9111% (0.96 10.00 4.58 16.07) = 99.834% kept HN GLU- 64 - HN LYS+ 60 7.13 +/- 1.06 13.137% * 1.0889% (0.20 1.00 1.07 0.02) = 0.166% kept Distance limit 4.09 A violated in 0 structures by 0.02 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 10 chemical-shift based assignments, quality = 0.955, support = 4.19, residual support = 17.0: * O HB2 PRO 59 - HN LYS+ 60 2.37 +/- 0.91 58.427% * 46.6881% (0.94 10.0 4.08 17.30) = 72.542% kept O HB3 PRO 59 - HN LYS+ 60 3.54 +/- 0.57 19.564% * 49.3553% (1.00 10.0 4.68 17.30) = 25.678% kept HB2 LYS+ 66 - HN LYS+ 60 8.48 +/- 3.78 17.778% * 3.7584% (0.96 1.0 1.58 2.91) = 1.777% kept HD3 LYS+ 117 - HN LYS+ 60 19.03 +/- 5.87 1.179% * 0.0260% (0.52 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN LYS+ 60 19.87 +/- 4.74 0.431% * 0.0494% (1.00 1.0 0.02 0.02) = 0.001% HB3 LYS+ 72 - HN LYS+ 60 17.34 +/- 4.60 0.596% * 0.0319% (0.64 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HN LYS+ 60 19.79 +/- 5.11 0.428% * 0.0299% (0.60 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 60 18.18 +/- 5.11 0.678% * 0.0168% (0.34 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 60 19.48 +/- 4.11 0.294% * 0.0319% (0.64 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 60 23.84 +/- 7.24 0.624% * 0.0123% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 788 (1.42, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.484, support = 4.6, residual support = 22.1: * O HB3 LYS+ 60 - HN LYS+ 60 3.35 +/- 0.45 64.237% * 98.5642% (0.48 10.0 4.60 22.11) = 99.919% kept HG3 LYS+ 55 - HN LYS+ 60 9.25 +/- 2.35 12.694% * 0.1470% (0.72 1.0 0.02 0.02) = 0.029% QB ALA 42 - HN LYS+ 60 11.80 +/- 3.39 7.377% * 0.1621% (0.80 1.0 0.02 0.11) = 0.019% HD3 LYS+ 44 - HN LYS+ 60 12.68 +/- 3.37 2.928% * 0.1985% (0.98 1.0 0.02 0.02) = 0.009% HG3 LYS+ 108 - HN LYS+ 60 25.42 +/- 8.80 2.089% * 0.1985% (0.98 1.0 0.02 0.02) = 0.007% HG LEU 90 - HN LYS+ 60 20.30 +/- 7.44 3.814% * 0.0832% (0.41 1.0 0.02 0.35) = 0.005% QG2 THR 38 - HN LYS+ 60 14.17 +/- 3.95 1.548% * 0.1756% (0.86 1.0 0.02 0.02) = 0.004% HD3 LYS+ 20 - HN LYS+ 60 13.99 +/- 3.25 2.558% * 0.0625% (0.31 1.0 0.02 0.80) = 0.003% QB ALA 37 - HN LYS+ 60 18.44 +/- 4.17 0.724% * 0.1756% (0.86 1.0 0.02 0.02) = 0.002% HG LEU 74 - HN LYS+ 60 16.02 +/- 3.65 1.353% * 0.0779% (0.38 1.0 0.02 0.02) = 0.002% HD3 LYS+ 113 - HN LYS+ 60 19.73 +/- 4.95 0.677% * 0.1548% (0.76 1.0 0.02 0.02) = 0.002% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.37, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.995, support = 5.05, residual support = 22.1: * O HA LYS+ 60 - HN LYS+ 60 2.62 +/- 0.27 78.427% * 99.2198% (1.00 10.0 5.05 22.11) = 99.981% kept HA ASN 57 - HN LYS+ 60 8.15 +/- 1.34 4.377% * 0.0973% (0.98 1.0 0.02 0.02) = 0.005% HA2 GLY 26 - HN LYS+ 60 11.29 +/- 4.57 4.749% * 0.0758% (0.76 1.0 0.02 0.02) = 0.005% HA1 GLY 26 - HN LYS+ 60 11.71 +/- 5.06 7.469% * 0.0408% (0.41 1.0 0.02 0.02) = 0.004% HA TRP 51 - HN LYS+ 60 10.68 +/- 2.43 2.039% * 0.0829% (0.83 1.0 0.02 0.02) = 0.002% HA THR 38 - HN LYS+ 60 18.52 +/- 4.73 0.534% * 0.0973% (0.98 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 60 18.09 +/- 5.49 0.548% * 0.0764% (0.77 1.0 0.02 0.50) = 0.001% HA LYS+ 117 - HN LYS+ 60 18.98 +/- 4.77 0.627% * 0.0642% (0.64 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN LYS+ 60 21.42 +/- 4.85 0.393% * 0.0983% (0.99 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 60 18.39 +/- 3.69 0.389% * 0.0990% (0.99 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 60 18.59 +/- 5.77 0.448% * 0.0483% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.57, 8.83, 118.01 ppm): 8 chemical-shift based assignments, quality = 0.975, support = 4.53, residual support = 22.1: * HD3 LYS+ 60 - HN LYS+ 60 2.97 +/- 1.19 42.574% * 50.6449% (0.96 4.70 22.11) = 55.751% kept HG3 LYS+ 60 - HN LYS+ 60 3.26 +/- 0.94 35.247% * 48.4646% (1.00 4.34 22.11) = 44.169% kept HG13 ILE 29 - HN LYS+ 60 10.50 +/- 3.31 10.452% * 0.1088% (0.48 0.02 0.02) = 0.029% HG LEU 17 - HN LYS+ 60 15.39 +/- 6.42 3.562% * 0.2216% (0.99 0.02 0.02) = 0.020% HB ILE 19 - HN LYS+ 60 15.01 +/- 4.17 2.172% * 0.2230% (0.99 0.02 0.02) = 0.013% HB3 LYS+ 32 - HN LYS+ 60 15.51 +/- 5.14 3.273% * 0.1176% (0.52 0.02 0.02) = 0.010% HB3 LEU 90 - HN LYS+ 60 19.72 +/- 7.43 1.462% * 0.1356% (0.60 0.02 0.35) = 0.005% QG2 THR 24 - HN LYS+ 60 12.91 +/- 4.01 1.259% * 0.0839% (0.37 0.02 0.02) = 0.003% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 10 chemical-shift based assignments, quality = 0.983, support = 3.81, residual support = 16.4: * HG2 PRO 59 - HN LYS+ 60 4.08 +/- 0.61 41.977% * 86.2111% (1.00 4.00 17.30) = 94.666% kept QG2 ILE 48 - HN LYS+ 60 6.07 +/- 1.93 24.074% * 6.4520% (0.76 0.39 0.02) = 4.063% kept HG LEU 67 - HN LYS+ 60 9.76 +/- 2.95 8.071% * 4.8522% (0.99 0.23 0.02) = 1.024% kept QG1 VAL 62 - HN LYS+ 60 8.57 +/- 0.59 4.507% * 1.1096% (0.15 0.33 0.12) = 0.131% kept QD1 ILE 19 - HN LYS+ 60 12.59 +/- 3.07 3.977% * 0.2961% (0.68 0.02 0.02) = 0.031% QG2 ILE 101 - HN LYS+ 60 14.98 +/- 3.01 2.590% * 0.3739% (0.86 0.02 0.02) = 0.025% QG2 VAL 40 - HN LYS+ 60 13.61 +/- 4.52 6.240% * 0.1330% (0.31 0.02 0.02) = 0.022% HG12 ILE 19 - HN LYS+ 60 14.70 +/- 4.00 3.185% * 0.2440% (0.56 0.02 0.02) = 0.020% QG2 VAL 94 - HN LYS+ 60 15.23 +/- 3.75 1.553% * 0.2614% (0.60 0.02 0.02) = 0.011% QD1 ILE 68 - HN LYS+ 60 11.01 +/- 2.94 3.825% * 0.0665% (0.15 0.02 0.02) = 0.007% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 794 (7.60, 7.61, 117.98 ppm): 1 diagonal assignment: * HN ASP- 25 - HN ASP- 25 (0.96) kept Peak 795 (8.11, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 3.01, residual support = 8.52: * T HN GLY 26 - HN ASP- 25 2.39 +/- 0.42 98.696% * 99.8220% (0.86 10.00 3.01 8.52) = 99.999% kept HN SER 88 - HN ASP- 25 15.11 +/- 4.38 0.686% * 0.1128% (0.98 1.00 0.02 0.02) = 0.001% HN VAL 122 - HN ASP- 25 19.57 +/- 5.92 0.618% * 0.0652% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 796 (2.62, 7.61, 117.98 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 3.28, residual support = 24.3: * O HB2 ASP- 25 - HN ASP- 25 3.01 +/- 0.56 90.898% * 99.6725% (1.00 10.0 3.28 24.32) = 99.991% kept HA1 GLY 58 - HN ASP- 25 11.67 +/- 4.50 4.987% * 0.0992% (0.99 1.0 0.02 0.02) = 0.005% HE2 LYS+ 20 - HN ASP- 25 12.55 +/- 1.77 2.039% * 0.0995% (0.99 1.0 0.02 0.02) = 0.002% HB3 ASP- 82 - HN ASP- 25 19.70 +/- 4.78 1.517% * 0.0340% (0.34 1.0 0.02 0.02) = 0.001% HB2 PHE 34 - HN ASP- 25 20.92 +/- 1.91 0.385% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 25 26.55 +/- 2.59 0.174% * 0.0501% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 797 (9.35, 7.61, 117.98 ppm): 1 chemical-shift based assignment, quality = 0.76, support = 4.6, residual support = 11.1: * HN THR 24 - HN ASP- 25 2.47 +/- 0.28 100.000% *100.0000% (0.76 4.60 11.11) = 100.000% kept Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.60, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 3.87, residual support = 24.3: * O HA ASP- 25 - HN ASP- 25 2.89 +/- 0.04 98.551% * 99.9200% (0.86 10.0 3.87 24.32) = 99.999% kept HA ASN 89 - HN ASP- 25 16.00 +/- 4.04 1.072% * 0.0544% (0.47 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HN ASP- 25 19.65 +/- 2.67 0.377% * 0.0256% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 799 (3.09, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.28, residual support = 24.3: * O HB3 ASP- 25 - HN ASP- 25 2.81 +/- 0.48 88.933% * 99.8708% (1.00 10.0 3.28 24.32) = 99.993% kept HA VAL 47 - HN ASP- 25 12.46 +/- 3.67 3.464% * 0.0964% (0.96 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HN ASP- 25 11.67 +/- 4.50 7.603% * 0.0328% (0.33 1.0 0.02 0.02) = 0.003% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.40, 7.61, 117.98 ppm): 11 chemical-shift based assignments, quality = 0.76, support = 3.16, residual support = 11.1: * O HA THR 24 - HN ASP- 25 3.55 +/- 0.12 66.818% * 99.3762% (0.76 10.0 3.16 11.11) = 99.974% kept HA TRP 51 - HN ASP- 25 10.06 +/- 2.65 10.039% * 0.0633% (0.48 1.0 0.02 0.02) = 0.010% HA LYS+ 60 - HN ASP- 25 13.47 +/- 5.20 10.917% * 0.0257% (0.20 1.0 0.02 0.02) = 0.004% HA CYS 121 - HN ASP- 25 19.26 +/- 6.25 3.387% * 0.0583% (0.45 1.0 0.02 0.02) = 0.003% HA SER 88 - HN ASP- 25 16.17 +/- 4.54 1.493% * 0.1086% (0.83 1.0 0.02 0.02) = 0.002% HA ASN 57 - HN ASP- 25 14.32 +/- 4.05 3.704% * 0.0362% (0.28 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN ASP- 25 16.00 +/- 4.04 1.389% * 0.0956% (0.73 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN ASP- 25 18.30 +/- 2.35 0.623% * 0.1228% (0.94 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN ASP- 25 16.48 +/- 3.99 1.111% * 0.0633% (0.48 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN ASP- 25 24.65 +/- 2.87 0.231% * 0.0324% (0.25 1.0 0.02 0.02) = 0.000% HA THR 38 - HN ASP- 25 22.45 +/- 2.24 0.288% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 801 (1.73, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.911, support = 0.02, residual support = 0.02: HB3 GLU- 50 - HN ASP- 25 10.64 +/- 2.94 53.022% * 47.3359% (0.86 0.02 0.02) = 50.359% kept HB ILE 48 - HN ASP- 25 11.82 +/- 3.94 46.978% * 52.6641% (0.96 0.02 0.02) = 49.641% kept Distance limit 4.87 A violated in 17 structures by 4.18 A, eliminated. Peak unassigned. Peak 802 (1.92, 7.61, 117.98 ppm): 15 chemical-shift based assignments, quality = 0.987, support = 2.01, residual support = 2.77: * HB2 LEU 23 - HN ASP- 25 3.69 +/- 0.59 57.945% * 84.1814% (0.99 2.03 2.80) = 99.049% kept HB2 PRO 116 - HN ASP- 25 12.93 +/- 4.33 2.695% * 9.5939% (0.60 0.38 0.02) = 0.525% kept HB ILE 29 - HN ASP- 25 9.60 +/- 1.33 6.749% * 0.7206% (0.86 0.02 0.02) = 0.099% HB3 GLU- 54 - HN ASP- 25 12.18 +/- 4.18 7.115% * 0.6033% (0.72 0.02 0.02) = 0.087% HB3 GLN 102 - HN ASP- 25 12.89 +/- 4.80 5.247% * 0.6349% (0.76 0.02 0.02) = 0.068% HD3 LYS+ 63 - HN ASP- 25 16.26 +/- 5.72 3.079% * 0.7669% (0.92 0.02 0.02) = 0.048% HG2 PRO 112 - HN ASP- 25 15.09 +/- 4.47 4.125% * 0.4371% (0.52 0.02 0.02) = 0.037% HB3 MET 118 - HN ASP- 25 13.93 +/- 5.31 3.177% * 0.4704% (0.56 0.02 0.02) = 0.030% HB3 GLU- 56 - HN ASP- 25 14.30 +/- 3.09 1.558% * 0.8308% (1.00 0.02 0.02) = 0.026% HB3 LYS+ 55 - HN ASP- 25 12.52 +/- 3.19 3.244% * 0.1455% (0.17 0.02 0.02) = 0.010% HB3 CYS 123 - HN ASP- 25 22.09 +/- 6.79 1.086% * 0.2834% (0.34 0.02 0.02) = 0.006% HG3 PRO 31 - HN ASP- 25 13.95 +/- 2.17 1.934% * 0.1282% (0.15 0.02 0.02) = 0.005% HB2 GLU- 75 - HN ASP- 25 17.52 +/- 2.75 0.766% * 0.2564% (0.31 0.02 0.02) = 0.004% HB3 PRO 35 - HN ASP- 25 25.73 +/- 1.79 0.220% * 0.8018% (0.96 0.02 0.02) = 0.004% HG2 GLU- 18 - HN ASP- 25 16.48 +/- 2.75 1.060% * 0.1455% (0.17 0.02 0.02) = 0.003% Distance limit 5.10 A violated in 0 structures by 0.01 A, kept. Peak 803 (1.55, 7.61, 117.98 ppm): 10 chemical-shift based assignments, quality = 0.958, support = 4.13, residual support = 8.7: QG2 THR 24 - HN ASP- 25 3.05 +/- 0.88 51.275% * 61.6883% (0.98 4.68 11.11) = 71.124% kept * HB3 LEU 23 - HN ASP- 25 4.09 +/- 1.13 36.899% * 34.5799% (0.92 2.79 2.80) = 28.691% kept HD3 LYS+ 60 - HN ASP- 25 13.81 +/- 4.97 2.429% * 2.8090% (0.41 0.51 0.02) = 0.153% kept HG13 ILE 29 - HN ASP- 25 8.61 +/- 1.45 3.639% * 0.2483% (0.92 0.02 0.02) = 0.020% HG3 LYS+ 60 - HN ASP- 25 13.89 +/- 4.87 2.677% * 0.0748% (0.28 0.02 0.02) = 0.005% QG2 VAL 80 - HN ASP- 25 17.18 +/- 4.46 0.504% * 0.1631% (0.60 0.02 0.02) = 0.002% HB3 LEU 90 - HN ASP- 25 19.06 +/- 4.82 0.306% * 0.2247% (0.83 0.02 0.02) = 0.002% HG LEU 17 - HN ASP- 25 15.15 +/- 4.35 0.738% * 0.0917% (0.34 0.02 0.02) = 0.002% HB ILE 19 - HN ASP- 25 15.56 +/- 1.93 0.547% * 0.0830% (0.31 0.02 0.02) = 0.001% HG LEU 74 - HN ASP- 25 14.55 +/- 2.69 0.986% * 0.0371% (0.14 0.02 0.02) = 0.001% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 804 (8.58, 8.59, 117.77 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (0.91) kept Peak 805 (4.00, 8.59, 117.77 ppm): 7 chemical-shift based assignments, quality = 0.973, support = 2.29, residual support = 7.8: * O HB THR 39 - HN THR 39 3.09 +/- 0.49 63.085% * 93.8640% (0.99 10.0 2.27 7.67) = 97.582% kept HB THR 38 - HN THR 39 4.08 +/- 0.27 30.109% * 4.7393% (0.34 1.0 2.96 13.48) = 2.352% kept HA LYS+ 44 - HN THR 39 9.62 +/- 1.73 3.531% * 1.0795% (0.98 1.0 0.23 0.02) = 0.063% HB THR 95 - HN THR 39 14.98 +/- 4.41 1.533% * 0.0682% (0.72 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN THR 39 17.32 +/- 3.38 0.560% * 0.0931% (0.98 1.0 0.02 0.02) = 0.001% HA1 GLY 92 - HN THR 39 18.31 +/- 5.11 0.688% * 0.0682% (0.72 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN THR 39 20.13 +/- 5.01 0.494% * 0.0878% (0.93 1.0 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 806 (1.38, 8.59, 117.77 ppm): 10 chemical-shift based assignments, quality = 0.97, support = 2.25, residual support = 7.6: * QG2 THR 39 - HN THR 39 2.56 +/- 0.72 68.094% * 89.9910% (0.99 2.28 7.67) = 97.809% kept QB ALA 42 - HN THR 39 4.18 +/- 0.65 22.180% * 5.9844% (0.15 0.98 4.77) = 2.119% kept HB3 LYS+ 20 - HN THR 39 13.15 +/- 2.92 1.646% * 0.7298% (0.91 0.02 0.02) = 0.019% HB2 LYS+ 20 - HN THR 39 13.09 +/- 3.08 1.311% * 0.7836% (0.98 0.02 0.02) = 0.016% HG13 ILE 19 - HN THR 39 9.73 +/- 2.12 2.798% * 0.2440% (0.31 0.02 0.02) = 0.011% HD3 LYS+ 20 - HN THR 39 14.27 +/- 3.06 1.253% * 0.4476% (0.56 0.02 0.02) = 0.009% QB ALA 91 - HN THR 39 14.83 +/- 3.45 1.173% * 0.4159% (0.52 0.02 0.02) = 0.008% HG LEU 74 - HN THR 39 14.30 +/- 2.80 0.820% * 0.3861% (0.48 0.02 0.02) = 0.005% HG3 ARG+ 22 - HN THR 39 17.66 +/- 2.59 0.541% * 0.2697% (0.34 0.02 0.02) = 0.002% HG2 LYS+ 78 - HN THR 39 22.97 +/- 4.61 0.184% * 0.7479% (0.94 0.02 0.02) = 0.002% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 807 (1.54, 8.59, 117.77 ppm): 11 chemical-shift based assignments, quality = 0.236, support = 0.715, residual support = 0.801: * HG LEU 43 - HN THR 39 5.49 +/- 1.57 47.109% * 61.8175% (0.22 0.75 0.84) = 95.243% kept HB3 LEU 90 - HN THR 39 18.30 +/- 5.72 6.801% * 5.0861% (0.68 0.02 0.02) = 1.131% kept HG13 ILE 29 - HN THR 39 15.26 +/- 2.75 3.181% * 5.9289% (0.79 0.02 0.02) = 0.617% kept HB ILE 19 - HN THR 39 10.19 +/- 2.36 12.770% * 1.4653% (0.20 0.02 0.02) = 0.612% kept HB3 LEU 23 - HN THR 39 19.11 +/- 2.69 1.872% * 7.3388% (0.98 0.02 0.02) = 0.449% kept HD3 LYS+ 60 - HN THR 39 16.78 +/- 4.98 6.013% * 2.0587% (0.27 0.02 0.02) = 0.405% kept QG2 THR 24 - HN THR 39 19.16 +/- 2.49 1.819% * 6.6404% (0.89 0.02 0.02) = 0.395% kept HG LEU 17 - HN THR 39 14.06 +/- 2.49 6.291% * 1.6485% (0.22 0.02 0.02) = 0.339% kept QG2 VAL 80 - HN THR 39 20.60 +/- 4.20 1.732% * 5.6586% (0.76 0.02 0.02) = 0.321% kept HG3 LYS+ 60 - HN THR 39 17.75 +/- 5.44 7.506% * 1.2967% (0.17 0.02 0.02) = 0.318% kept HG LEU 74 - HN THR 39 14.30 +/- 2.80 4.905% * 1.0604% (0.14 0.02 0.02) = 0.170% kept Distance limit 4.59 A violated in 6 structures by 1.05 A, kept. Peak 808 (4.74, 8.59, 117.77 ppm): 5 chemical-shift based assignments, quality = 0.717, support = 1.04, residual support = 2.06: HA VAL 40 - HN THR 39 5.01 +/- 0.34 61.488% * 95.4824% (0.72 1.05 2.08) = 99.180% kept HA MET 118 - HN THR 39 23.04 +/- 5.69 11.637% * 1.9999% (0.79 0.02 0.02) = 0.393% kept HA PRO 31 - HN THR 39 11.07 +/- 3.62 14.963% * 1.2157% (0.48 0.02 0.02) = 0.307% kept HA2 GLY 30 - HN THR 39 13.07 +/- 4.08 9.619% * 0.5560% (0.22 0.02 0.02) = 0.090% HA ASN 89 - HN THR 39 17.32 +/- 3.38 2.293% * 0.7460% (0.30 0.02 0.02) = 0.029% Reference assignment not found: HA THR 39 - HN THR 39 Distance limit 5.14 A violated in 0 structures by 0.06 A, kept. Peak 809 (8.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 0.02, residual support = 0.02: HN PHE 34 - HN THR 39 8.38 +/- 1.91 63.621% * 17.8046% (0.52 0.02 0.02) = 53.106% kept HN ILE 101 - HN THR 39 16.30 +/- 3.37 15.525% * 29.3549% (0.86 0.02 0.02) = 21.366% kept HN VAL 62 - HN THR 39 15.83 +/- 1.91 12.182% * 24.5738% (0.72 0.02 0.02) = 14.035% kept HN GLU- 56 - HN THR 39 19.16 +/- 2.96 8.672% * 28.2666% (0.83 0.02 0.02) = 11.493% kept Distance limit 5.50 A violated in 13 structures by 2.68 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 1 chemical-shift based assignment, quality = 0.6, support = 2.23, residual support = 4.77: * T HN ALA 42 - HN THR 39 4.72 +/- 0.38 100.000% *100.0000% (0.60 10.00 2.23 4.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 811 (7.88, 8.59, 117.77 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 3.97, residual support = 13.4: * T HN THR 38 - HN THR 39 4.54 +/- 0.07 75.089% * 98.2745% (0.64 10.00 3.99 13.48) = 99.532% kept HN LYS+ 44 - HN THR 39 7.49 +/- 1.16 21.729% * 1.5749% (0.89 1.00 0.23 0.02) = 0.462% kept HN LEU 90 - HN THR 39 17.90 +/- 4.37 3.182% * 0.1506% (0.98 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 812 (8.01, 8.02, 117.84 ppm): 1 diagonal assignment: * HN SER 27 - HN SER 27 (0.97) kept Peak 813 (4.36, 8.02, 117.84 ppm): 12 chemical-shift based assignments, quality = 0.91, support = 2.65, residual support = 7.42: O HA2 GLY 26 - HN SER 27 2.59 +/- 0.44 47.625% * 46.0854% (0.87 10.0 2.25 7.43) = 54.514% kept * O HA1 GLY 26 - HN SER 27 2.96 +/- 0.51 35.854% * 50.9322% (0.96 10.0 3.15 7.43) = 45.356% kept HB THR 61 - HN SER 27 10.64 +/- 5.43 8.449% * 0.3839% (0.55 1.0 0.26 0.02) = 0.081% HA ASN 89 - HN SER 27 14.62 +/- 4.10 0.775% * 2.3661% (0.77 1.0 1.16 0.47) = 0.046% HA LYS+ 60 - HN SER 27 11.38 +/- 4.38 3.646% * 0.0250% (0.47 1.0 0.02 0.02) = 0.002% HA LYS+ 117 - HN SER 27 13.84 +/- 4.43 1.070% * 0.0496% (0.94 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN SER 27 10.20 +/- 2.41 1.275% * 0.0102% (0.19 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN SER 27 14.06 +/- 3.04 0.652% * 0.0193% (0.36 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN SER 27 15.71 +/- 2.47 0.243% * 0.0511% (0.96 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN SER 27 17.84 +/- 3.68 0.235% * 0.0250% (0.47 1.0 0.02 0.02) = 0.000% HA THR 38 - HN SER 27 19.55 +/- 2.10 0.102% * 0.0312% (0.59 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 21.94 +/- 2.52 0.074% * 0.0211% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 814 (3.78, 8.02, 117.84 ppm): 6 chemical-shift based assignments, quality = 0.592, support = 2.94, residual support = 4.92: * O HB3 SER 27 - HN SER 27 2.90 +/- 0.58 77.393% * 81.1871% (0.59 10.0 2.96 4.96) = 97.657% kept HA ILE 48 - HN SER 27 8.09 +/- 3.51 10.701% * 11.9954% (0.79 1.0 2.19 3.68) = 1.995% kept HA ASN 89 - HN SER 27 14.62 +/- 4.10 3.267% * 6.3415% (0.79 1.0 1.16 0.47) = 0.322% kept HA LYS+ 44 - HN SER 27 10.96 +/- 2.41 3.628% * 0.4347% (0.25 1.0 0.25 0.02) = 0.025% HD3 PRO 104 - HN SER 27 13.82 +/- 3.86 3.180% * 0.0207% (0.15 1.0 0.02 0.02) = 0.001% HD3 PRO 112 - HN SER 27 16.52 +/- 4.14 1.831% * 0.0207% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 815 (3.69, 8.02, 117.84 ppm): 5 chemical-shift based assignments, quality = 0.67, support = 2.09, residual support = 4.94: * O HA SER 27 - HN SER 27 2.69 +/- 0.22 88.081% * 81.8298% (0.67 10.0 2.09 4.96) = 98.647% kept HA ILE 48 - HN SER 27 8.09 +/- 3.51 6.934% * 13.0592% (0.97 1.0 2.19 3.68) = 1.239% kept HA ASN 89 - HN SER 27 14.62 +/- 4.10 1.624% * 4.8965% (0.69 1.0 1.16 0.47) = 0.109% kept HD2 PRO 52 - HN SER 27 11.74 +/- 2.69 2.857% * 0.1150% (0.94 1.0 0.02 0.02) = 0.004% HA LYS+ 81 - HN SER 27 18.88 +/- 4.24 0.504% * 0.0995% (0.81 1.0 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 816 (3.51, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.423, support = 1.89, residual support = 2.9: HA ILE 48 - HN SER 27 8.09 +/- 3.51 46.780% * 57.9896% (0.40 2.19 3.68) = 76.536% kept HA ASN 89 - HN SER 27 14.62 +/- 4.10 18.588% * 33.7666% (0.45 1.16 0.47) = 17.708% kept HA1 GLY 30 - HN SER 27 9.54 +/- 1.23 27.569% * 7.1085% (0.59 0.19 0.02) = 5.529% kept HB3 SER 69 - HN SER 27 15.00 +/- 2.81 7.063% * 1.1354% (0.87 0.02 0.02) = 0.226% kept Distance limit 5.23 A violated in 5 structures by 1.19 A, kept. Peak 817 (3.86, 8.02, 117.84 ppm): 11 chemical-shift based assignments, quality = 0.607, support = 1.7, residual support = 2.36: HA ILE 48 - HN SER 27 8.09 +/- 3.51 31.251% * 31.1188% (0.46 2.19 3.68) = 62.001% kept HA ASN 89 - HN SER 27 14.62 +/- 4.10 7.996% * 31.2277% (0.87 1.16 0.47) = 15.920% kept HB3 SER 88 - HN SER 27 14.99 +/- 4.88 9.742% * 25.0752% (0.89 0.91 0.02) = 15.575% kept HA LYS+ 44 - HN SER 27 10.96 +/- 2.41 12.065% * 4.4155% (0.58 0.25 0.02) = 3.396% kept HD3 PRO 86 - HN SER 27 14.36 +/- 4.49 6.496% * 4.6955% (0.92 0.17 0.02) = 1.944% kept HA VAL 87 - HN SER 27 15.07 +/- 4.87 4.021% * 1.8933% (0.81 0.08 0.02) = 0.485% kept HD2 PRO 86 - HN SER 27 14.33 +/- 4.68 8.236% * 0.8693% (0.17 0.17 0.02) = 0.456% kept HD2 PRO 116 - HN SER 27 12.29 +/- 4.92 12.704% * 0.1328% (0.22 0.02 0.02) = 0.108% kept HB2 SER 85 - HN SER 27 15.24 +/- 4.73 4.408% * 0.3139% (0.51 0.02 0.02) = 0.088% HA VAL 125 - HN SER 27 23.90 +/- 6.75 1.653% * 0.1659% (0.27 0.02 0.02) = 0.017% HA2 GLY 92 - HN SER 27 20.70 +/- 3.68 1.427% * 0.0921% (0.15 0.02 0.02) = 0.008% Distance limit 4.72 A violated in 7 structures by 1.23 A, kept. Peak 818 (1.71, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.582, support = 0.737, residual support = 3.62: HB ILE 48 - HN SER 27 8.71 +/- 3.79 38.065% * 96.7914% (0.59 0.75 3.68) = 98.276% kept HB VAL 99 - HN SER 27 12.55 +/- 3.23 19.664% * 1.1832% (0.27 0.02 0.02) = 0.621% kept HB3 GLU- 50 - HN SER 27 9.92 +/- 2.41 25.407% * 0.8422% (0.19 0.02 0.02) = 0.571% kept HD3 LYS+ 55 - HN SER 27 12.84 +/- 3.63 16.864% * 1.1832% (0.27 0.02 0.02) = 0.532% kept Distance limit 5.50 A violated in 6 structures by 1.21 A, kept. Peak 819 (8.18, 8.02, 117.84 ppm): 7 chemical-shift based assignments, quality = 0.628, support = 0.02, residual support = 0.02: HN LYS+ 117 - HN SER 27 13.26 +/- 4.20 23.161% * 12.5218% (0.47 0.02 0.02) = 24.426% kept HN ASN 119 - HN SER 27 16.63 +/- 3.85 10.001% * 22.3148% (0.84 0.02 0.02) = 18.796% kept HN LYS+ 120 - HN SER 27 18.10 +/- 4.09 8.506% * 25.4976% (0.96 0.02 0.02) = 18.267% kept HN ALA 33 - HN SER 27 16.44 +/- 1.20 9.615% * 18.6804% (0.70 0.02 0.02) = 15.127% kept HN SER 41 - HN SER 27 17.13 +/- 2.69 9.286% * 13.5346% (0.51 0.02 0.02) = 10.585% kept HN GLU- 45 - HN SER 27 11.76 +/- 2.82 30.135% * 3.9693% (0.15 0.02 0.02) = 10.074% kept HN SER 77 - HN SER 27 17.69 +/- 2.84 9.296% * 3.4815% (0.13 0.02 0.02) = 2.726% kept Distance limit 4.72 A violated in 19 structures by 4.42 A, eliminated. Peak unassigned. Peak 820 (9.07, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (10.29, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (4.09, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.79, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (4.36, 8.29, 117.49 ppm): 12 chemical-shift based assignments, quality = 0.954, support = 1.94, residual support = 1.74: * HA2 GLY 26 - HN ASP- 28 4.20 +/- 0.62 33.701% * 50.4229% (0.98 2.19 1.77) = 65.367% kept HA1 GLY 26 - HN ASP- 28 4.67 +/- 0.76 26.000% * 32.8648% (0.92 1.52 1.77) = 32.870% kept HA ASN 89 - HN ASP- 28 13.68 +/- 3.91 2.561% * 14.1016% (0.79 0.76 0.16) = 1.389% kept HB THR 61 - HN ASP- 28 10.79 +/- 4.61 12.952% * 0.1930% (0.41 0.02 0.02) = 0.096% HA LYS+ 60 - HN ASP- 28 11.55 +/- 3.50 6.970% * 0.3036% (0.65 0.02 0.02) = 0.081% HA ASN 57 - HN ASP- 28 14.26 +/- 3.67 7.197% * 0.2470% (0.53 0.02 0.02) = 0.068% HA LYS+ 117 - HN ASP- 28 13.88 +/- 4.32 3.785% * 0.4694% (1.00 0.02 0.02) = 0.068% HA TRP 51 - HN ASP- 28 10.63 +/- 2.32 3.902% * 0.1449% (0.31 0.02 0.02) = 0.022% HA VAL 73 - HN ASP- 28 14.44 +/- 2.38 1.197% * 0.4682% (1.00 0.02 0.02) = 0.022% HA THR 38 - HN ASP- 28 18.28 +/- 2.60 0.500% * 0.3587% (0.76 0.02 0.02) = 0.007% HA VAL 94 - HN ASP- 28 16.54 +/- 3.63 0.895% * 0.1601% (0.34 0.02 0.02) = 0.006% HA ALA 37 - HN ASP- 28 20.67 +/- 2.84 0.340% * 0.2657% (0.57 0.02 0.02) = 0.003% Distance limit 3.89 A violated in 0 structures by 0.19 A, kept. Peak 825 (8.29, 8.29, 117.49 ppm): 1 diagonal assignment: * HN ASP- 28 - HN ASP- 28 (1.00) kept Peak 826 (3.85, 8.29, 117.49 ppm): 9 chemical-shift based assignments, quality = 0.668, support = 0.556, residual support = 0.146: HA ASN 89 - HN ASP- 28 13.68 +/- 3.91 8.967% * 40.8960% (0.89 0.76 0.16) = 30.083% kept HB3 SER 88 - HN ASP- 28 14.31 +/- 4.73 10.858% * 26.3245% (0.65 0.68 0.13) = 23.448% kept HA ILE 48 - HN ASP- 28 8.03 +/- 3.06 31.324% * 8.4948% (0.51 0.28 0.02) = 21.829% kept HA LYS+ 44 - HN ASP- 28 10.27 +/- 2.30 15.467% * 16.5723% (0.56 0.49 0.29) = 21.028% kept HA VAL 87 - HN ASP- 28 14.62 +/- 4.76 4.776% * 3.3284% (0.53 0.11 0.02) = 1.304% kept HB2 SER 85 - HN ASP- 28 14.51 +/- 4.60 5.332% * 2.4898% (0.25 0.17 0.02) = 1.089% kept HD3 PRO 86 - HN ASP- 28 13.76 +/- 4.25 9.170% * 1.1765% (0.98 0.02 0.02) = 0.885% kept HD3 PRO 116 - HN ASP- 28 12.21 +/- 4.18 12.475% * 0.2672% (0.22 0.02 0.02) = 0.273% kept HA2 GLY 92 - HN ASP- 28 19.60 +/- 3.44 1.631% * 0.4505% (0.37 0.02 0.02) = 0.060% Distance limit 4.32 A violated in 12 structures by 1.71 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 827 (3.75, 8.29, 117.49 ppm): 6 chemical-shift based assignments, quality = 0.614, support = 2.99, residual support = 5.42: * HB3 SER 27 - HN ASP- 28 3.11 +/- 0.47 72.700% * 63.6132% (0.61 3.10 5.66) = 95.771% kept HA ILE 48 - HN ASP- 28 8.03 +/- 3.06 10.448% * 8.5992% (0.92 0.28 0.02) = 1.861% kept HA ASN 89 - HN ASP- 28 13.68 +/- 3.91 4.254% * 20.0722% (0.78 0.76 0.16) = 1.768% kept HA LEU 43 - HN ASP- 28 11.38 +/- 2.57 3.259% * 4.1389% (0.90 0.14 0.02) = 0.279% kept HA LYS+ 44 - HN ASP- 28 10.27 +/- 2.30 4.134% * 2.9024% (0.17 0.49 0.29) = 0.248% kept HD3 PRO 104 - HN ASP- 28 12.80 +/- 3.66 5.205% * 0.6741% (1.00 0.02 0.02) = 0.073% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 828 (2.11, 8.29, 117.49 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 3.04, residual support = 37.0: * O HB2 ASP- 28 - HN ASP- 28 3.56 +/- 0.34 54.758% * 95.8317% (0.34 10.0 3.06 37.22) = 99.493% kept HA1 GLY 58 - HN ASP- 28 10.90 +/- 3.36 12.154% * 1.0173% (0.20 1.0 0.36 0.02) = 0.234% kept HB3 LEU 43 - HN ASP- 28 11.57 +/- 3.25 6.008% * 1.8521% (0.96 1.0 0.14 0.02) = 0.211% kept HB VAL 65 - HN ASP- 28 13.84 +/- 4.50 3.412% * 0.1704% (0.61 1.0 0.02 0.02) = 0.011% HG3 GLU- 56 - HN ASP- 28 13.49 +/- 3.42 1.908% * 0.2754% (0.98 1.0 0.02 0.02) = 0.010% HB3 GLU- 75 - HN ASP- 28 13.43 +/- 2.59 1.794% * 0.2660% (0.95 1.0 0.02 0.02) = 0.009% HB VAL 47 - HN ASP- 28 9.95 +/- 2.70 4.837% * 0.0958% (0.34 1.0 0.02 0.02) = 0.009% HB VAL 87 - HN ASP- 28 14.70 +/- 4.35 2.444% * 0.1591% (0.57 1.0 0.02 0.02) = 0.007% HB2 LEU 43 - HN ASP- 28 10.84 +/- 2.80 4.752% * 0.0781% (0.28 1.0 0.02 0.02) = 0.007% HG3 GLN 102 - HN ASP- 28 10.79 +/- 3.48 5.200% * 0.0556% (0.20 1.0 0.02 0.02) = 0.005% HB2 LYS+ 110 - HN ASP- 28 18.28 +/- 4.35 1.405% * 0.0625% (0.22 1.0 0.02 0.02) = 0.002% HD3 LYS+ 110 - HN ASP- 28 18.97 +/- 4.70 1.010% * 0.0492% (0.17 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN ASP- 28 24.43 +/- 6.48 0.316% * 0.0867% (0.31 1.0 0.02 0.02) = 0.001% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.37, 8.29, 117.49 ppm): 5 chemical-shift based assignments, quality = 0.412, support = 3.64, residual support = 37.0: * O HB3 ASP- 28 - HN ASP- 28 3.44 +/- 0.51 77.221% * 96.9123% (0.41 10.0 3.66 37.22) = 99.401% kept HA1 GLY 58 - HN ASP- 28 10.90 +/- 3.36 16.255% * 2.7384% (0.65 1.0 0.36 0.02) = 0.591% kept HG3 GLU- 50 - HN ASP- 28 10.55 +/- 2.24 4.820% * 0.0728% (0.31 1.0 0.02 0.02) = 0.005% HB2 LYS+ 78 - HN ASP- 28 18.15 +/- 3.81 0.966% * 0.1525% (0.65 1.0 0.02 0.02) = 0.002% HB2 CYS 121 - HN ASP- 28 19.68 +/- 4.70 0.739% * 0.1240% (0.53 1.0 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.97, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.07, residual support = 37.2: * O HA ASP- 28 - HN ASP- 28 2.83 +/- 0.06 100.000% *100.0000% (0.49 10.0 3.07 37.22) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 831 (3.66, 8.29, 117.49 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.65, residual support = 5.62: * O HA SER 27 - HN ASP- 28 3.54 +/- 0.15 76.490% * 94.4735% (0.69 10.0 2.66 5.66) = 99.414% kept HA ILE 48 - HN ASP- 28 8.03 +/- 3.06 15.202% * 1.8798% (0.98 1.0 0.28 0.02) = 0.393% kept HA ASN 89 - HN ASP- 28 13.68 +/- 3.91 3.905% * 3.5274% (0.67 1.0 0.76 0.16) = 0.189% kept HD2 PRO 52 - HN ASP- 28 12.32 +/- 2.44 3.489% * 0.0469% (0.34 1.0 0.02 0.02) = 0.002% HA LYS+ 81 - HN ASP- 28 18.35 +/- 3.89 0.915% * 0.0724% (0.53 1.0 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 832 (2.65, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 833 (-0.75, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 834 (1.41, 7.75, 117.09 ppm): 11 chemical-shift based assignments, quality = 0.96, support = 3.57, residual support = 13.8: * O QB ALA 37 - HN ALA 37 2.57 +/- 0.37 78.620% * 89.8602% (0.96 10.0 3.60 13.95) = 97.904% kept QG2 THR 38 - HN ALA 37 5.10 +/- 0.83 15.648% * 9.6415% (0.96 1.0 2.15 7.89) = 2.091% kept QB ALA 42 - HN ALA 37 9.08 +/- 0.81 2.173% * 0.0860% (0.92 1.0 0.02 0.02) = 0.003% HD3 LYS+ 44 - HN ALA 37 14.94 +/- 2.93 1.154% * 0.0835% (0.89 1.0 0.02 0.02) = 0.001% HG LEU 90 - HN ALA 37 18.91 +/- 5.44 0.709% * 0.0259% (0.28 1.0 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 37 16.18 +/- 2.48 0.486% * 0.0368% (0.39 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 37 16.88 +/- 2.45 0.400% * 0.0417% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ALA 37 21.33 +/- 4.56 0.364% * 0.0318% (0.34 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN ALA 37 26.86 +/- 5.21 0.115% * 0.0835% (0.89 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 22.84 +/- 3.35 0.176% * 0.0527% (0.56 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ALA 37 24.07 +/- 4.64 0.155% * 0.0565% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 835 (7.76, 7.75, 117.09 ppm): 1 diagonal assignment: * HN ALA 37 - HN ALA 37 (0.94) kept Peak 836 (4.37, 7.75, 117.09 ppm): 12 chemical-shift based assignments, quality = 0.895, support = 2.99, residual support = 13.8: * O HA ALA 37 - HN ALA 37 2.69 +/- 0.25 79.896% * 88.2220% (0.89 10.0 3.01 13.95) = 97.532% kept HA THR 38 - HN ALA 37 4.85 +/- 0.43 16.067% * 11.0830% (0.99 1.0 2.27 7.89) = 2.464% kept HA VAL 73 - HN ALA 37 15.39 +/- 3.12 0.812% * 0.0984% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ALA 37 18.00 +/- 3.75 0.626% * 0.0764% (0.77 1.0 0.02 0.02) = 0.001% HA SER 88 - HN ALA 37 19.23 +/- 5.87 1.055% * 0.0304% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN ALA 37 23.90 +/- 6.26 0.334% * 0.0822% (0.83 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN ALA 37 21.03 +/- 4.43 0.295% * 0.0931% (0.94 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN ALA 37 21.54 +/- 3.40 0.255% * 0.0636% (0.64 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN ALA 37 22.87 +/- 1.81 0.151% * 0.0908% (0.92 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 24.10 +/- 4.34 0.149% * 0.0853% (0.86 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN ALA 37 23.65 +/- 1.76 0.136% * 0.0597% (0.60 1.0 0.02 0.02) = 0.000% HB THR 61 - HN ALA 37 20.62 +/- 2.57 0.225% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 837 (2.52, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 2.87, residual support = 21.0: * HB2 ASP- 36 - HN ALA 37 3.56 +/- 0.58 98.126% * 98.8199% (0.99 2.87 20.97) = 99.993% kept HA1 GLY 58 - HN ALA 37 21.63 +/- 3.71 0.621% * 0.6378% (0.91 0.02 0.02) = 0.004% HB2 ASP- 115 - HN ALA 37 23.84 +/- 4.44 0.581% * 0.4208% (0.60 0.02 0.02) = 0.003% HB3 LYS+ 81 - HN ALA 37 25.69 +/- 5.25 0.673% * 0.1215% (0.17 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 838 (8.88, 7.75, 117.09 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.74, residual support = 21.0: * T HN ASP- 36 - HN ALA 37 2.94 +/- 0.78 97.111% * 99.9225% (1.00 10.00 4.74 20.97) = 99.999% kept HN ILE 68 - HN ALA 37 13.73 +/- 1.95 2.300% * 0.0526% (0.52 1.00 0.02 0.02) = 0.001% HN GLN 102 - HN ALA 37 19.15 +/- 2.79 0.589% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 839 (2.63, 7.75, 117.09 ppm): 5 chemical-shift based assignments, quality = 0.239, support = 2.87, residual support = 21.0: * HB3 ASP- 36 - HN ALA 37 3.22 +/- 0.76 97.140% * 91.6309% (0.24 2.87 20.97) = 99.936% kept HE2 LYS+ 20 - HN ALA 37 15.99 +/- 3.02 1.643% * 1.7192% (0.64 0.02 0.02) = 0.032% HA1 GLY 58 - HN ALA 37 21.63 +/- 3.71 0.517% * 2.6546% (0.99 0.02 0.02) = 0.015% HB3 ASP- 82 - HN ALA 37 23.54 +/- 3.72 0.459% * 2.3834% (0.89 0.02 0.02) = 0.012% HB2 ASP- 25 - HN ALA 37 26.08 +/- 2.01 0.242% * 1.6119% (0.60 0.02 0.02) = 0.004% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.95, 7.75, 117.09 ppm): 11 chemical-shift based assignments, quality = 0.199, support = 2.58, residual support = 2.55: HB3 PRO 35 - HN ALA 37 4.28 +/- 0.97 81.988% * 78.0169% (0.20 2.59 2.57) = 99.375% kept HG3 PRO 31 - HN ALA 37 14.05 +/- 2.51 4.730% * 3.0144% (0.99 0.02 0.02) = 0.222% kept HB2 GLU- 75 - HN ALA 37 18.25 +/- 4.16 2.862% * 2.6381% (0.86 0.02 0.02) = 0.117% kept HG3 PRO 116 - HN ALA 37 21.66 +/- 4.64 1.296% * 2.8075% (0.92 0.02 0.02) = 0.057% HB3 LYS+ 55 - HN ALA 37 23.23 +/- 3.86 0.901% * 2.9811% (0.98 0.02 0.02) = 0.042% HG2 PRO 112 - HN ALA 37 24.62 +/- 4.95 1.273% * 1.9674% (0.64 0.02 0.02) = 0.039% HB2 PRO 116 - HN ALA 37 22.53 +/- 5.14 1.330% * 1.7218% (0.56 0.02 0.02) = 0.036% HG3 PRO 104 - HN ALA 37 17.64 +/- 3.15 2.198% * 0.9387% (0.31 0.02 0.02) = 0.032% HB ILE 29 - HN ALA 37 17.28 +/- 2.17 2.123% * 0.9387% (0.31 0.02 0.02) = 0.031% HB VAL 122 - HN ALA 37 25.00 +/- 7.35 0.711% * 2.5403% (0.83 0.02 0.02) = 0.028% HB3 GLU- 109 - HN ALA 37 26.10 +/- 4.18 0.589% * 2.4353% (0.80 0.02 0.02) = 0.022% Distance limit 4.95 A violated in 0 structures by 0.03 A, kept. Not enough quality. Peak unassigned. Peak 841 (4.01, 7.75, 117.09 ppm): 7 chemical-shift based assignments, quality = 0.759, support = 2.3, residual support = 7.57: * HB THR 38 - HN ALA 37 4.98 +/- 0.81 61.600% * 84.9282% (0.76 2.38 7.89) = 96.006% kept HB THR 39 - HN ALA 37 8.58 +/- 0.96 17.351% * 11.8537% (0.76 0.33 0.02) = 3.774% kept HA LYS+ 44 - HN ALA 37 14.32 +/- 2.05 4.139% * 0.9164% (0.98 0.02 0.02) = 0.070% HB3 SER 77 - HN ALA 37 20.97 +/- 4.97 3.169% * 0.7987% (0.85 0.02 0.02) = 0.046% HA ASN 89 - HN ALA 37 18.00 +/- 3.75 2.634% * 0.9272% (0.99 0.02 0.02) = 0.045% HA1 GLY 92 - HN ALA 37 17.87 +/- 4.85 6.796% * 0.2878% (0.31 0.02 0.02) = 0.036% HB THR 95 - HN ALA 37 15.02 +/- 3.43 4.310% * 0.2878% (0.31 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 842 (8.25, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 843 (4.30, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 844 (8.05, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 845 (3.19, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 846 (8.10, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 847 (4.18, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 848 (4.41, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 849 (4.92, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 850 (4.74, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 851 (9.07, 9.07, 116.60 ppm): 1 diagonal assignment: * HN GLU- 54 - HN GLU- 54 (0.89) kept Peak 852 (4.23, 9.07, 116.60 ppm): 15 chemical-shift based assignments, quality = 0.991, support = 3.98, residual support = 14.9: * O HA GLU- 54 - HN GLU- 54 2.89 +/- 0.05 70.044% * 97.4391% (0.99 10.0 3.98 14.89) = 99.808% kept HA GLU- 56 - HN GLU- 54 6.76 +/- 0.76 6.481% * 1.8077% (0.34 1.0 1.09 0.33) = 0.171% kept HB3 SER 49 - HN GLU- 54 10.58 +/- 2.84 9.282% * 0.0592% (0.60 1.0 0.02 0.02) = 0.008% HA SER 49 - HN GLU- 54 9.92 +/- 2.30 3.486% * 0.0957% (0.98 1.0 0.02 0.02) = 0.005% HA PRO 59 - HN GLU- 54 11.18 +/- 1.99 2.009% * 0.0746% (0.76 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN GLU- 54 17.39 +/- 4.59 0.751% * 0.0942% (0.96 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLU- 54 18.12 +/- 5.24 0.739% * 0.0900% (0.92 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN GLU- 54 21.55 +/- 5.22 2.790% * 0.0171% (0.17 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN GLU- 54 14.92 +/- 5.23 1.004% * 0.0438% (0.45 1.0 0.02 0.02) = 0.001% HA LYS+ 110 - HN GLU- 54 20.71 +/- 6.11 0.640% * 0.0632% (0.64 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN GLU- 54 16.54 +/- 2.81 0.534% * 0.0671% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 54 23.18 +/- 7.17 0.439% * 0.0709% (0.72 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 54 20.99 +/- 4.08 0.456% * 0.0407% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 54 14.07 +/- 2.21 0.870% * 0.0149% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 54 22.20 +/- 6.79 0.475% * 0.0217% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 853 (7.80, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.892, support = 4.45, residual support = 18.2: * T HN LYS+ 55 - HN GLU- 54 1.95 +/- 0.33 97.680% * 99.7406% (0.89 10.00 4.45 18.17) = 99.999% kept HN LYS+ 63 - HN GLU- 54 12.40 +/- 3.73 1.498% * 0.0277% (0.25 1.00 0.02 0.02) = 0.000% HN THR 46 - HN GLU- 54 13.13 +/- 2.02 0.413% * 0.0585% (0.52 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 54 23.13 +/- 5.39 0.167% * 0.1102% (0.99 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 54 17.16 +/- 4.60 0.242% * 0.0630% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 854 (2.22, 9.07, 116.60 ppm): 13 chemical-shift based assignments, quality = 0.664, support = 3.52, residual support = 11.3: * HG3 GLU- 54 - HN GLU- 54 3.72 +/- 0.90 42.563% * 50.2462% (0.60 4.10 14.89) = 75.332% kept HB3 PRO 52 - HN GLU- 54 5.59 +/- 0.92 16.723% * 35.0364% (0.86 2.00 0.40) = 20.638% kept HB2 GLU- 50 - HN GLU- 54 9.22 +/- 1.94 8.246% * 9.7525% (0.99 0.48 0.02) = 2.833% kept HG2 GLU- 56 - HN GLU- 54 7.32 +/- 1.57 12.730% * 2.3113% (0.34 0.34 0.33) = 1.036% kept HA1 GLY 58 - HN GLU- 54 8.23 +/- 1.64 6.933% * 0.1457% (0.36 0.02 0.02) = 0.036% HB2 LYS+ 113 - HN GLU- 54 16.91 +/- 6.50 5.474% * 0.1812% (0.45 0.02 0.02) = 0.035% HG3 GLU- 109 - HN GLU- 54 22.38 +/- 8.17 1.825% * 0.3900% (0.96 0.02 0.02) = 0.025% HG3 MET 118 - HN GLU- 54 17.88 +/- 5.87 1.742% * 0.3823% (0.94 0.02 0.02) = 0.023% HG3 GLU- 18 - HN GLU- 54 18.41 +/- 4.93 1.137% * 0.4033% (0.99 0.02 0.02) = 0.016% HG3 GLU- 75 - HN GLU- 54 22.39 +/- 5.33 1.464% * 0.2615% (0.64 0.02 0.02) = 0.013% HG3 MET 126 - HN GLU- 54 26.00 +/- 9.05 0.436% * 0.3731% (0.92 0.02 0.02) = 0.006% HG3 GLU- 107 - HN GLU- 54 23.40 +/- 6.33 0.340% * 0.4042% (1.00 0.02 0.02) = 0.005% HG2 MET 126 - HN GLU- 54 26.16 +/- 9.20 0.388% * 0.1124% (0.28 0.02 0.02) = 0.002% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 855 (2.05, 9.07, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.573, support = 2.64, residual support = 26.2: * HG3 ARG+ 53 - HN GLU- 54 3.89 +/- 0.39 65.004% * 69.0707% (0.56 2.72 27.05) = 96.708% kept HB VAL 62 - HN GLU- 54 12.66 +/- 4.10 7.299% * 13.4858% (0.83 0.36 0.02) = 2.120% kept HB2 GLU- 45 - HN GLU- 54 13.58 +/- 3.22 3.365% * 14.1749% (0.99 0.32 0.02) = 1.027% kept HB3 GLU- 75 - HN GLU- 54 21.20 +/- 4.45 2.134% * 0.6702% (0.74 0.02 0.02) = 0.031% HA1 GLY 58 - HN GLU- 54 8.23 +/- 1.64 10.283% * 0.1224% (0.14 0.02 0.02) = 0.027% HB3 LYS+ 110 - HN GLU- 54 20.38 +/- 6.13 1.990% * 0.5448% (0.60 0.02 0.02) = 0.023% HG3 PRO 86 - HN GLU- 54 17.13 +/- 4.47 1.222% * 0.7502% (0.83 0.02 0.02) = 0.020% HB3 GLU- 45 - HN GLU- 54 13.77 +/- 2.92 2.852% * 0.2772% (0.31 0.02 0.02) = 0.017% HB3 LYS+ 120 - HN GLU- 54 20.59 +/- 7.31 2.362% * 0.2240% (0.25 0.02 0.02) = 0.011% HB3 GLU- 107 - HN GLU- 54 22.78 +/- 6.36 0.748% * 0.4027% (0.45 0.02 0.02) = 0.006% HB2 LYS+ 44 - HN GLU- 54 15.09 +/- 2.51 1.482% * 0.1386% (0.15 0.02 0.02) = 0.004% HB3 PRO 31 - HN GLU- 54 17.10 +/- 2.58 1.260% * 0.1386% (0.15 0.02 0.02) = 0.004% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.91, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.993, support = 3.97, residual support = 14.8: * O HB3 GLU- 54 - HN GLU- 54 2.90 +/- 0.38 65.672% * 95.6020% (1.00 10.0 3.98 14.89) = 99.516% kept HB3 GLU- 56 - HN GLU- 54 7.05 +/- 1.07 7.586% * 3.7672% (0.72 1.0 1.09 0.33) = 0.453% kept HD3 LYS+ 63 - HN GLU- 54 12.89 +/- 6.14 12.702% * 0.0883% (0.92 1.0 0.02 0.02) = 0.018% HB3 CYS 123 - HN GLU- 54 23.92 +/- 8.71 3.303% * 0.0766% (0.80 1.0 0.02 0.02) = 0.004% HB3 MET 118 - HN GLU- 54 17.69 +/- 5.90 2.519% * 0.0923% (0.96 1.0 0.02 0.02) = 0.004% HB2 LEU 23 - HN GLU- 54 10.99 +/- 2.18 1.831% * 0.0657% (0.68 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN GLU- 54 17.12 +/- 5.30 0.620% * 0.0954% (0.99 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN GLU- 54 11.78 +/- 2.27 1.363% * 0.0393% (0.41 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN GLU- 54 18.23 +/- 4.95 0.660% * 0.0541% (0.56 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN GLU- 54 21.01 +/- 7.93 1.547% * 0.0167% (0.17 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 17.86 +/- 5.13 1.118% * 0.0148% (0.15 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 54 16.80 +/- 4.01 0.582% * 0.0189% (0.20 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 54 25.08 +/- 3.68 0.131% * 0.0541% (0.56 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 54 21.92 +/- 5.26 0.366% * 0.0148% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 857 (4.12, 9.07, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.96, support = 4.83, residual support = 27.0: * O HA ARG+ 53 - HN GLU- 54 3.60 +/- 0.07 81.823% * 99.4057% (0.96 10.0 4.83 27.05) = 99.985% kept HD2 PRO 59 - HN GLU- 54 9.55 +/- 2.21 7.086% * 0.0583% (0.56 1.0 0.02 0.02) = 0.005% HA THR 46 - HN GLU- 54 12.72 +/- 2.46 3.205% * 0.0974% (0.94 1.0 0.02 0.02) = 0.004% HA ASN 89 - HN GLU- 54 18.12 +/- 5.24 1.691% * 0.1021% (0.99 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN GLU- 54 14.07 +/- 2.21 1.988% * 0.0613% (0.59 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN GLU- 54 21.52 +/- 5.28 0.939% * 0.0748% (0.72 1.0 0.02 0.02) = 0.001% HB THR 106 - HN GLU- 54 22.96 +/- 5.31 0.543% * 0.1028% (0.99 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN GLU- 54 16.70 +/- 5.02 1.670% * 0.0204% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN GLU- 54 21.31 +/- 4.31 0.625% * 0.0387% (0.37 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN GLU- 54 22.71 +/- 3.90 0.429% * 0.0387% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.43, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.68, residual support = 27.0: * T HN ARG+ 53 - HN GLU- 54 2.83 +/- 0.28 90.497% * 98.8482% (0.99 10.00 3.68 27.05) = 99.981% kept T HN CYS 123 - HN GLU- 54 23.28 +/- 8.44 1.311% * 0.9819% (0.99 10.00 0.02 0.02) = 0.014% HN GLU- 75 - HN GLU- 54 20.83 +/- 4.63 2.009% * 0.0982% (0.99 1.00 0.02 0.02) = 0.002% HN LYS+ 113 - HN GLU- 54 15.95 +/- 5.64 4.566% * 0.0196% (0.20 1.00 0.02 0.02) = 0.001% HN LEU 74 - HN GLU- 54 20.27 +/- 4.23 1.618% * 0.0521% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.78, 9.07, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 5.78, residual support = 27.0: * HB3 ARG+ 53 - HN GLU- 54 2.47 +/- 0.64 86.271% * 97.7757% (0.98 5.78 27.05) = 99.965% kept HB3 LYS+ 63 - HN GLU- 54 12.82 +/- 4.38 5.030% * 0.2369% (0.68 0.02 0.02) = 0.014% HB3 GLU- 18 - HN GLU- 54 17.87 +/- 5.04 1.393% * 0.3381% (0.98 0.02 0.02) = 0.006% HG2 PRO 31 - HN GLU- 54 16.22 +/- 2.57 0.971% * 0.2881% (0.83 0.02 0.02) = 0.003% HB3 LYS+ 113 - HN GLU- 54 16.86 +/- 6.26 1.465% * 0.1679% (0.48 0.02 0.02) = 0.003% HB3 LYS+ 108 - HN GLU- 54 23.39 +/- 7.41 1.071% * 0.1546% (0.45 0.02 0.02) = 0.002% HB3 PRO 116 - HN GLU- 54 16.97 +/- 4.27 0.491% * 0.2992% (0.86 0.02 0.02) = 0.002% HB2 LYS+ 117 - HN GLU- 54 17.29 +/- 5.24 0.789% * 0.1679% (0.48 0.02 0.02) = 0.002% HB3 LYS+ 117 - HN GLU- 54 17.25 +/- 5.63 0.740% * 0.1418% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN GLU- 54 14.88 +/- 3.00 0.976% * 0.1065% (0.31 0.02 0.02) = 0.001% HB VAL 94 - HN GLU- 54 21.25 +/- 4.68 0.550% * 0.1418% (0.41 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN GLU- 54 21.99 +/- 5.49 0.252% * 0.1815% (0.52 0.02 0.02) = 0.001% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 860 (4.02, 7.87, 116.41 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 4.25, residual support = 20.4: * O HB THR 38 - HN THR 38 2.58 +/- 0.38 89.324% * 95.4000% (1.00 10.0 4.25 20.45) = 99.634% kept HB THR 39 - HN THR 38 6.59 +/- 0.68 7.190% * 4.3143% (0.34 1.0 2.65 13.48) = 0.363% kept HA LYS+ 44 - HN THR 38 11.96 +/- 1.73 1.733% * 0.0919% (0.96 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN THR 38 17.07 +/- 3.35 0.671% * 0.0951% (1.00 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN THR 38 20.29 +/- 4.83 0.707% * 0.0721% (0.76 1.0 0.02 0.02) = 0.001% HB3 SER 85 - HN THR 38 19.87 +/- 3.42 0.375% * 0.0265% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 861 (7.86, 7.87, 116.41 ppm): 1 diagonal assignment: * HN THR 38 - HN THR 38 (0.76) kept Peak 862 (1.41, 7.87, 116.41 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 3.41, residual support = 15.1: * QG2 THR 38 - HN THR 38 2.75 +/- 0.66 49.701% * 52.5537% (1.00 3.60 20.45) = 57.713% kept QB ALA 37 - HN THR 38 3.06 +/- 0.66 41.565% * 46.0031% (1.00 3.15 7.89) = 42.249% kept QB ALA 42 - HN THR 38 7.19 +/- 0.92 3.530% * 0.2894% (0.99 0.02 2.07) = 0.023% HD3 LYS+ 44 - HN THR 38 12.71 +/- 2.57 1.897% * 0.2231% (0.76 0.02 0.02) = 0.009% HD3 LYS+ 20 - HN THR 38 15.27 +/- 2.74 0.444% * 0.1771% (0.61 0.02 0.02) = 0.002% HG LEU 90 - HN THR 38 18.21 +/- 5.44 1.231% * 0.0511% (0.17 0.02 0.02) = 0.001% HG LEU 74 - HN THR 38 14.90 +/- 2.64 0.428% * 0.1183% (0.40 0.02 0.02) = 0.001% HB3 LYS+ 60 - HN THR 38 19.37 +/- 4.78 0.367% * 0.0650% (0.22 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN THR 38 13.98 +/- 2.46 0.485% * 0.0451% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN THR 38 26.01 +/- 4.65 0.087% * 0.2231% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 38 22.75 +/- 4.63 0.129% * 0.1309% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN THR 38 20.92 +/- 3.43 0.135% * 0.1200% (0.41 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 863 (6.61, 7.87, 116.41 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HE21 GLN 102 - HN THR 38 18.80 +/- 3.66 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.87 A violated in 20 structures by 13.93 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 14 chemical-shift based assignments, quality = 0.55, support = 1.08, residual support = 0.888: QG1 VAL 40 - HN THR 38 4.55 +/- 1.21 45.767% * 24.9838% (0.34 1.37 1.33) = 64.838% kept QD1 LEU 67 - HN THR 38 11.33 +/- 2.63 9.944% * 36.8694% (1.00 0.69 0.11) = 20.790% kept QG1 VAL 47 - HN THR 38 12.19 +/- 2.67 7.381% * 22.1606% (1.00 0.42 0.02) = 9.275% kept QG2 VAL 47 - HN THR 38 12.77 +/- 3.31 9.317% * 5.4030% (0.41 0.25 0.02) = 2.855% kept HG13 ILE 68 - HN THR 38 11.07 +/- 2.54 4.709% * 4.9138% (0.98 0.09 0.02) = 1.312% kept QG2 VAL 87 - HN THR 38 16.77 +/- 4.94 7.169% * 1.0594% (0.99 0.02 0.02) = 0.431% kept QG2 VAL 73 - HN THR 38 13.20 +/- 3.52 4.411% * 0.5203% (0.49 0.02 0.02) = 0.130% kept QG2 VAL 99 - HN THR 38 15.02 +/- 3.88 3.561% * 0.4792% (0.45 0.02 0.02) = 0.097% QG2 VAL 105 - HN THR 38 16.40 +/- 2.86 1.540% * 1.0594% (0.99 0.02 0.02) = 0.092% HG LEU 74 - HN THR 38 14.90 +/- 2.64 1.836% * 0.6037% (0.56 0.02 0.02) = 0.063% QG1 VAL 122 - HN THR 38 20.68 +/- 6.16 1.230% * 0.6051% (0.57 0.02 0.02) = 0.042% QG1 VAL 80 - HN THR 38 19.70 +/- 4.55 0.904% * 0.7762% (0.73 0.02 0.02) = 0.040% QG2 VAL 125 - HN THR 38 24.19 +/- 7.05 1.103% * 0.4012% (0.37 0.02 0.02) = 0.025% QG2 VAL 122 - HN THR 38 20.50 +/- 5.89 1.129% * 0.1649% (0.15 0.02 0.02) = 0.011% Distance limit 5.05 A violated in 0 structures by 0.09 A, kept. Peak 865 (4.37, 7.87, 116.41 ppm): 11 chemical-shift based assignments, quality = 0.971, support = 2.34, residual support = 13.9: O HA ALA 37 - HN THR 38 2.81 +/- 0.54 51.411% * 48.4388% (0.94 10.0 2.06 7.89) = 52.007% kept * O HA THR 38 - HN THR 38 2.91 +/- 0.05 44.877% * 51.2060% (1.00 10.0 2.64 20.45) = 47.990% kept HA VAL 73 - HN THR 38 14.65 +/- 3.29 0.949% * 0.0512% (1.00 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN THR 38 22.65 +/- 6.11 1.091% * 0.0391% (0.76 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN THR 38 19.06 +/- 4.69 0.287% * 0.0502% (0.98 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 38 17.07 +/- 3.35 0.303% * 0.0396% (0.77 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN THR 38 19.38 +/- 3.46 0.290% * 0.0372% (0.73 1.0 0.02 0.02) = 0.000% HA SER 88 - HN THR 38 18.36 +/- 5.15 0.408% * 0.0192% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 22.18 +/- 4.71 0.151% * 0.0473% (0.92 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 38 20.89 +/- 2.02 0.122% * 0.0444% (0.87 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN THR 38 21.67 +/- 2.21 0.111% * 0.0269% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 866 (8.57, 7.87, 116.41 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 3.99, residual support = 13.5: * T HN THR 39 - HN THR 38 4.54 +/- 0.07 79.564% * 99.7514% (0.83 10.00 3.99 13.48) = 99.976% kept HN VAL 73 - HN THR 38 14.31 +/- 3.75 14.004% * 0.1153% (0.96 1.00 0.02 0.02) = 0.020% HN LYS+ 20 - HN THR 38 12.77 +/- 2.17 5.566% * 0.0298% (0.25 1.00 0.02 0.02) = 0.002% HN VAL 80 - HN THR 38 23.80 +/- 4.92 0.865% * 0.1036% (0.87 1.00 0.02 0.02) = 0.001% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.25, 7.87, 116.41 ppm): 8 chemical-shift based assignments, quality = 0.588, support = 0.02, residual support = 0.02: HG3 GLU- 75 - HN THR 38 18.18 +/- 4.14 15.904% * 15.6376% (0.61 0.02 0.02) = 23.312% kept HB VAL 80 - HN THR 38 23.99 +/- 4.95 7.572% * 25.2715% (0.98 0.02 0.02) = 17.938% kept HG2 GLU- 56 - HN THR 38 22.95 +/- 4.15 7.563% * 23.1221% (0.90 0.02 0.02) = 16.392% kept HG3 GLU- 18 - HN THR 38 13.38 +/- 3.35 28.747% * 4.5152% (0.17 0.02 0.02) = 12.167% kept HA1 GLY 58 - HN THR 38 19.68 +/- 4.06 11.276% * 10.6310% (0.41 0.02 0.02) = 11.237% kept HB3 PRO 52 - HN THR 38 22.04 +/- 4.49 9.698% * 9.6763% (0.37 0.02 0.02) = 8.796% kept HG3 MET 118 - HN THR 38 23.60 +/- 5.87 9.972% * 7.1684% (0.28 0.02 0.02) = 6.701% kept HG3 GLU- 107 - HN THR 38 23.39 +/- 5.45 9.269% * 3.9780% (0.15 0.02 0.02) = 3.456% kept Distance limit 5.33 A violated in 19 structures by 5.85 A, eliminated. Peak unassigned. Peak 868 (7.78, 7.79, 116.60 ppm): 1 diagonal assignment: * HN VAL 87 - HN VAL 87 (0.96) kept Peak 869 (0.90, 7.79, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.927, support = 6.24, residual support = 25.4: * QG2 VAL 87 - HN VAL 87 2.56 +/- 0.54 55.628% * 78.5519% (0.92 6.65 27.63) = 92.038% kept QG2 VAL 105 - HN VAL 87 7.03 +/- 2.71 19.129% * 19.5418% (0.99 1.54 0.14) = 7.874% kept QG1 VAL 80 - HN VAL 87 11.91 +/- 2.67 9.468% * 0.2220% (0.87 0.02 0.02) = 0.044% QG2 VAL 73 - HN VAL 87 9.81 +/- 2.82 6.821% * 0.0873% (0.34 0.02 0.02) = 0.013% QG1 VAL 122 - HN VAL 87 11.96 +/- 3.39 1.737% * 0.1859% (0.73 0.02 0.02) = 0.007% QG1 VAL 47 - HN VAL 87 14.36 +/- 3.02 1.172% * 0.2509% (0.98 0.02 0.02) = 0.006% QD1 LEU 67 - HN VAL 87 14.20 +/- 3.29 0.827% * 0.2421% (0.94 0.02 0.02) = 0.004% HG LEU 74 - HN VAL 87 11.23 +/- 2.38 1.152% * 0.1416% (0.55 0.02 0.02) = 0.003% HG13 ILE 68 - HN VAL 87 13.30 +/- 2.44 0.693% * 0.2295% (0.90 0.02 0.02) = 0.003% QG2 VAL 47 - HN VAL 87 15.24 +/- 3.28 0.794% * 0.1449% (0.57 0.02 0.02) = 0.002% QG2 VAL 122 - HN VAL 87 11.88 +/- 3.22 1.128% * 0.0638% (0.25 0.02 0.02) = 0.002% QG2 VAL 125 - HN VAL 87 16.96 +/- 4.04 0.395% * 0.1347% (0.53 0.02 0.02) = 0.001% QG2 VAL 99 - HN VAL 87 13.46 +/- 2.69 0.651% * 0.0790% (0.31 0.02 0.02) = 0.001% QG1 VAL 40 - HN VAL 87 16.19 +/- 2.95 0.405% * 0.1246% (0.49 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.46, 7.79, 116.60 ppm): 11 chemical-shift based assignments, quality = 0.988, support = 3.83, residual support = 19.2: * O HA PRO 86 - HN VAL 87 3.46 +/- 0.07 53.684% * 87.2631% (1.00 10.0 3.82 19.61) = 96.902% kept HA ASN 89 - HN VAL 87 5.92 +/- 0.66 12.112% * 12.1613% (0.65 1.0 4.28 5.59) = 3.047% kept HA ALA 103 - HN VAL 87 7.12 +/- 2.00 12.643% * 0.0855% (0.98 1.0 0.02 0.02) = 0.022% HA ILE 101 - HN VAL 87 10.57 +/- 3.01 6.084% * 0.0855% (0.98 1.0 0.02 0.02) = 0.011% HA ILE 100 - HN VAL 87 12.78 +/- 3.06 3.145% * 0.0865% (0.99 1.0 0.02 0.02) = 0.006% HA GLU- 50 - HN VAL 87 15.89 +/- 5.52 2.536% * 0.0757% (0.87 1.0 0.02 0.02) = 0.004% HA LYS+ 32 - HN VAL 87 15.34 +/- 3.51 1.656% * 0.0865% (0.99 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN VAL 87 11.80 +/- 1.85 1.815% * 0.0548% (0.63 1.0 0.02 0.02) = 0.002% HA ASN 76 - HN VAL 87 13.14 +/- 3.61 3.766% * 0.0243% (0.28 1.0 0.02 0.02) = 0.002% HA VAL 99 - HN VAL 87 15.19 +/- 2.80 0.967% * 0.0634% (0.73 1.0 0.02 0.02) = 0.001% HA CYS 123 - HN VAL 87 14.99 +/- 3.86 1.591% * 0.0135% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 871 (4.15, 7.79, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.83, residual support = 25.4: HB2 SER 88 - HN VAL 87 3.96 +/- 0.37 63.757% * 45.6587% (0.98 3.64 33.65) = 70.537% kept HA ASN 89 - HN VAL 87 5.92 +/- 0.66 22.601% * 53.7481% (0.98 4.28 5.59) = 29.434% kept HA2 GLY 71 - HN VAL 87 15.44 +/- 2.80 1.516% * 0.2140% (0.83 0.02 0.02) = 0.008% HB THR 106 - HN VAL 87 10.90 +/- 3.36 7.074% * 0.0395% (0.15 0.02 0.02) = 0.007% HA LYS+ 44 - HN VAL 87 16.82 +/- 3.36 2.293% * 0.1169% (0.46 0.02 0.02) = 0.006% HD2 PRO 59 - HN VAL 87 17.79 +/- 5.43 1.394% * 0.1657% (0.65 0.02 0.02) = 0.006% HA ARG+ 53 - HN VAL 87 17.21 +/- 5.02 1.365% * 0.0570% (0.22 0.02 0.02) = 0.002% Reference assignment not found: HA VAL 87 - HN VAL 87 Distance limit 4.38 A violated in 0 structures by 0.01 A, kept. Peak 872 (2.11, 7.79, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.834, support = 4.36, residual support = 27.6: * O HB VAL 87 - HN VAL 87 3.33 +/- 0.47 73.443% * 99.2619% (0.83 10.0 4.36 27.63) = 99.979% kept HD3 LYS+ 110 - HN VAL 87 11.98 +/- 4.34 7.649% * 0.0446% (0.37 1.0 0.02 0.02) = 0.005% HB2 LYS+ 110 - HN VAL 87 11.41 +/- 3.68 5.879% * 0.0533% (0.45 1.0 0.02 0.02) = 0.004% HB3 GLU- 75 - HN VAL 87 13.06 +/- 2.80 2.458% * 0.1163% (0.98 1.0 0.02 0.02) = 0.004% HG3 GLU- 56 - HN VAL 87 18.58 +/- 5.81 1.686% * 0.1147% (0.96 1.0 0.02 0.02) = 0.003% HB3 LEU 43 - HN VAL 87 16.23 +/- 3.25 1.163% * 0.1165% (0.98 1.0 0.02 0.02) = 0.002% HB2 LEU 43 - HN VAL 87 15.38 +/- 3.14 1.457% * 0.0625% (0.53 1.0 0.02 0.02) = 0.001% HB VAL 65 - HN VAL 87 20.25 +/- 3.60 0.426% * 0.1031% (0.87 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN VAL 87 20.18 +/- 4.76 0.607% * 0.0673% (0.57 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN VAL 87 13.77 +/- 3.97 2.042% * 0.0183% (0.15 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 87 16.92 +/- 5.65 1.490% * 0.0232% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 87 17.77 +/- 3.95 1.700% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.85, 7.79, 116.60 ppm): 9 chemical-shift based assignments, quality = 0.649, support = 4.26, residual support = 25.0: O HA VAL 87 - HN VAL 87 2.84 +/- 0.14 36.550% * 46.7582% (0.53 10.0 4.14 27.63) = 67.747% kept HD3 PRO 86 - HN VAL 87 3.12 +/- 0.52 30.382% * 20.2110% (0.98 1.0 4.64 19.61) = 24.342% kept HB3 SER 88 - HN VAL 87 5.01 +/- 0.46 7.596% * 13.6061% (0.65 1.0 4.73 33.65) = 4.097% kept HA ASN 89 - HN VAL 87 5.92 +/- 0.66 4.319% * 17.0073% (0.89 1.0 4.28 5.59) = 2.912% kept HB2 SER 85 - HN VAL 87 4.78 +/- 0.97 10.956% * 1.2488% (0.25 1.0 1.13 0.13) = 0.542% kept HD3 PRO 116 - HN VAL 87 5.71 +/- 1.24 8.656% * 1.0400% (0.22 1.0 1.05 0.14) = 0.357% kept HA LYS+ 44 - HN VAL 87 16.82 +/- 3.36 0.587% * 0.0499% (0.56 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HN VAL 87 12.18 +/- 1.59 0.614% * 0.0334% (0.37 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN VAL 87 16.88 +/- 3.74 0.339% * 0.0453% (0.51 1.0 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 874 (8.11, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 4.84, residual support = 33.6: * T HN SER 88 - HN VAL 87 2.19 +/- 0.69 89.604% * 99.8097% (0.92 10.00 4.84 33.65) = 99.996% kept HN VAL 122 - HN VAL 87 12.93 +/- 3.56 1.687% * 0.0743% (0.69 1.00 0.02 0.02) = 0.001% HN GLY 26 - HN VAL 87 14.60 +/- 4.46 0.993% * 0.0826% (0.76 1.00 0.02 0.02) = 0.001% HN LYS+ 110 - HN VAL 87 10.81 +/- 3.95 4.339% * 0.0167% (0.15 1.00 0.02 0.02) = 0.001% HN CYS 121 - HN VAL 87 11.85 +/- 3.38 3.377% * 0.0167% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.32, 7.79, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.576, support = 4.07, residual support = 19.6: O HB3 PRO 86 - HN VAL 87 3.54 +/- 0.35 26.921% * 81.8512% (0.80 10.0 3.51 19.61) = 64.140% kept * O HB2 PRO 86 - HN VAL 87 2.37 +/- 0.81 68.806% * 17.9018% (0.17 10.0 5.08 19.61) = 35.854% kept HB2 TYR 83 - HN VAL 87 11.50 +/- 1.24 1.322% * 0.0967% (0.94 1.0 0.02 0.02) = 0.004% HG3 GLU- 50 - HN VAL 87 16.35 +/- 5.69 1.478% * 0.0315% (0.31 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 87 16.92 +/- 5.65 0.358% * 0.0571% (0.56 1.0 0.02 0.02) = 0.001% HB2 CYS 121 - HN VAL 87 12.84 +/- 3.65 0.993% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 87 21.34 +/- 2.81 0.121% * 0.0458% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 876 (7.31, 7.66, 116.50 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 3.94, residual support = 14.9: * HN ARG+ 84 - HN TYR 83 3.05 +/- 0.56 94.238% * 98.1042% (0.96 3.94 14.90) = 99.982% kept QD PHE 34 - HN TYR 83 16.62 +/- 2.22 0.972% * 0.4627% (0.90 0.02 0.02) = 0.005% HZ2 TRP 51 - HN TYR 83 18.33 +/- 4.96 1.482% * 0.2313% (0.45 0.02 0.02) = 0.004% QE PHE 34 - HN TYR 83 15.86 +/- 2.54 1.241% * 0.2313% (0.45 0.02 0.02) = 0.003% HN VAL 47 - HN TYR 83 21.29 +/- 3.04 0.509% * 0.4881% (0.94 0.02 0.02) = 0.003% HZ PHE 34 - HN TYR 83 17.86 +/- 3.18 0.966% * 0.2313% (0.45 0.02 0.02) = 0.002% HN ILE 48 - HN TYR 83 21.00 +/- 3.17 0.592% * 0.2511% (0.49 0.02 0.02) = 0.002% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 877 (7.66, 7.66, 116.50 ppm): 1 diagonal assignment: * HN TYR 83 - HN TYR 83 (0.92) kept Peak 878 (2.32, 7.66, 116.50 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 4.82, residual support = 70.4: * O HB2 TYR 83 - HN TYR 83 2.93 +/- 0.47 93.386% * 99.6732% (0.80 10.0 4.82 70.38) = 99.995% kept HB3 PRO 86 - HN TYR 83 11.04 +/- 1.29 2.404% * 0.1177% (0.94 1.0 0.02 0.02) = 0.003% HB2 PRO 86 - HN TYR 83 11.80 +/- 1.41 2.392% * 0.0384% (0.31 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HN TYR 83 24.17 +/- 6.02 0.548% * 0.0805% (0.65 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 22.65 +/- 6.02 0.540% * 0.0683% (0.55 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN TYR 83 22.04 +/- 5.66 0.730% * 0.0218% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 879 (7.05, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 5.57, residual support = 70.4: * QD TYR 83 - HN TYR 83 2.60 +/- 0.62 93.642% * 99.6304% (0.87 5.57 70.38) = 99.975% kept QE PHE 21 - HN TYR 83 14.58 +/- 4.64 6.358% * 0.3696% (0.90 0.02 0.02) = 0.025% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.36, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.82, residual support = 70.3: * O HB3 TYR 83 - HN TYR 83 3.12 +/- 0.76 95.867% * 97.3164% (1.00 10.0 4.82 70.38) = 99.881% kept HA ASN 89 - HN TYR 83 10.89 +/- 1.30 4.133% * 2.6836% (0.29 1.0 1.91 0.02) = 0.119% kept Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 881 (4.21, 7.66, 116.50 ppm): 13 chemical-shift based assignments, quality = 0.726, support = 4.27, residual support = 24.2: * O HA ASP- 82 - HN TYR 83 3.48 +/- 0.31 69.380% * 88.3223% (0.73 10.0 4.28 24.32) = 99.434% kept HA ASN 89 - HN TYR 83 10.89 +/- 1.30 3.039% * 10.9181% (0.94 1.0 1.91 0.02) = 0.538% kept HA LYS+ 110 - HN TYR 83 14.72 +/- 4.77 4.638% * 0.1091% (0.90 1.0 0.02 0.02) = 0.008% HA GLU- 109 - HN TYR 83 15.04 +/- 4.90 3.691% * 0.1151% (0.94 1.0 0.02 0.02) = 0.007% HA MET 126 - HN TYR 83 21.17 +/-10.03 7.978% * 0.0271% (0.22 1.0 0.02 0.02) = 0.004% HA GLU- 18 - HN TYR 83 13.22 +/- 3.77 3.228% * 0.0640% (0.53 1.0 0.02 0.02) = 0.003% HA VAL 73 - HN TYR 83 11.41 +/- 2.42 4.529% * 0.0376% (0.31 1.0 0.02 0.68) = 0.003% HA GLU- 64 - HN TYR 83 24.91 +/- 6.63 0.995% * 0.0545% (0.45 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN TYR 83 23.14 +/- 4.30 0.364% * 0.1123% (0.92 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN TYR 83 24.03 +/- 6.27 0.778% * 0.0500% (0.41 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN TYR 83 22.50 +/- 3.57 0.337% * 0.1055% (0.87 1.0 0.02 0.02) = 0.001% HA SER 49 - HN TYR 83 22.33 +/- 4.42 0.430% * 0.0592% (0.49 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN TYR 83 20.08 +/- 3.71 0.615% * 0.0252% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.16, 7.66, 116.50 ppm): 10 chemical-shift based assignments, quality = 0.724, support = 4.8, residual support = 24.3: * HB2 ASP- 82 - HN TYR 83 2.82 +/- 0.94 60.672% * 97.6797% (0.73 4.81 24.32) = 99.798% kept HG2 GLN 102 - HN TYR 83 10.98 +/- 4.16 9.622% * 0.4273% (0.76 0.02 0.02) = 0.069% HB3 GLU- 75 - HN TYR 83 9.70 +/- 2.50 9.303% * 0.2665% (0.48 0.02 0.12) = 0.042% HB3 LYS+ 78 - HN TYR 83 8.03 +/- 1.61 6.852% * 0.2942% (0.53 0.02 3.49) = 0.034% HG2 PRO 104 - HN TYR 83 9.98 +/- 1.37 2.533% * 0.5579% (1.00 0.02 0.02) = 0.024% HG3 GLN 102 - HN TYR 83 10.89 +/- 3.81 6.084% * 0.1555% (0.28 0.02 0.02) = 0.016% HB3 PRO 104 - HN TYR 83 10.42 +/- 2.35 2.901% * 0.2942% (0.53 0.02 0.02) = 0.014% HB2 ASP- 28 - HN TYR 83 15.66 +/- 4.44 1.521% * 0.0863% (0.15 0.02 0.02) = 0.002% HA1 GLY 58 - HN TYR 83 22.65 +/- 6.02 0.254% * 0.1521% (0.27 0.02 0.02) = 0.001% HB VAL 47 - HN TYR 83 21.74 +/- 2.72 0.259% * 0.0863% (0.15 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 883 (2.64, 7.66, 116.50 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 4.46, residual support = 24.3: * HB3 ASP- 82 - HN TYR 83 3.39 +/- 0.47 89.530% * 99.2056% (0.98 4.46 24.32) = 99.983% kept HB2 ASP- 25 - HN TYR 83 19.15 +/- 5.70 4.010% * 0.1132% (0.25 0.02 0.02) = 0.005% HE2 LYS+ 20 - HN TYR 83 13.07 +/- 2.89 3.325% * 0.1262% (0.28 0.02 0.02) = 0.005% HA1 GLY 58 - HN TYR 83 22.65 +/- 6.02 0.833% * 0.4539% (1.00 0.02 0.02) = 0.004% HE2 LYS+ 120 - HN TYR 83 16.91 +/- 6.17 2.302% * 0.1011% (0.22 0.02 0.02) = 0.003% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 884 (7.53, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 4.59, residual support = 24.3: * T HN ASP- 82 - HN TYR 83 2.84 +/- 0.65 100.000% *100.0000% (0.96 10.00 4.59 24.32) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.98, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (5.28, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 887 (7.39, 7.40, 116.14 ppm): 1 diagonal assignment: * HN GLU- 64 - HN GLU- 64 (0.96) kept Peak 888 (2.03, 7.40, 116.14 ppm): 16 chemical-shift based assignments, quality = 0.624, support = 3.6, residual support = 7.99: * HG2 GLU- 64 - HN GLU- 64 2.64 +/- 0.62 70.807% * 39.3131% (0.64 3.13 7.82) = 76.757% kept HB VAL 62 - HN GLU- 64 5.16 +/- 0.95 14.755% * 56.8204% (0.56 5.17 8.60) = 23.117% kept HB2 LYS+ 44 - HN GLU- 64 11.27 +/- 3.40 4.188% * 0.3744% (0.96 0.02 0.02) = 0.043% HB3 GLU- 45 - HN GLU- 64 10.39 +/- 2.86 3.318% * 0.3845% (0.99 0.02 0.02) = 0.035% HB3 PRO 31 - HN GLU- 64 13.29 +/- 2.83 1.179% * 0.3744% (0.96 0.02 0.02) = 0.012% HB3 GLU- 107 - HN GLU- 64 24.98 +/- 5.87 1.045% * 0.3581% (0.92 0.02 0.02) = 0.010% HB2 GLU- 45 - HN GLU- 64 10.88 +/- 2.58 2.052% * 0.1197% (0.31 0.02 0.02) = 0.007% HB3 PRO 112 - HN GLU- 64 21.32 +/- 4.13 0.330% * 0.3240% (0.83 0.02 0.02) = 0.003% HB3 LYS+ 110 - HN GLU- 64 24.41 +/- 5.26 0.344% * 0.3106% (0.80 0.02 0.02) = 0.003% HB2 PRO 112 - HN GLU- 64 21.43 +/- 3.95 0.293% * 0.3479% (0.89 0.02 0.02) = 0.003% HB3 GLU- 75 - HN GLU- 64 18.99 +/- 4.64 0.512% * 0.1888% (0.48 0.02 0.02) = 0.003% HB2 GLU- 18 - HN GLU- 64 18.00 +/- 2.73 0.324% * 0.2196% (0.56 0.02 0.02) = 0.002% HG2 PRO 116 - HN GLU- 64 21.09 +/- 3.32 0.202% * 0.3106% (0.80 0.02 0.02) = 0.002% HB VAL 105 - HN GLU- 64 22.41 +/- 3.92 0.263% * 0.1888% (0.48 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 64 20.66 +/- 2.41 0.200% * 0.2196% (0.56 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 64 21.14 +/- 2.77 0.187% * 0.1456% (0.37 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 889 (2.30, 7.40, 116.14 ppm): 5 chemical-shift based assignments, quality = 0.914, support = 3.3, residual support = 7.33: * HG3 GLU- 64 - HN GLU- 64 3.34 +/- 0.64 78.046% * 79.0672% (0.94 3.41 7.82) = 93.706% kept HA1 GLY 58 - HN GLU- 64 9.55 +/- 2.59 20.637% * 20.0672% (0.51 1.60 0.02) = 6.289% kept HB2 PRO 86 - HN GLU- 64 21.16 +/- 2.77 0.413% * 0.4729% (0.96 0.02 0.02) = 0.003% HB3 PRO 86 - HN GLU- 64 21.39 +/- 2.84 0.391% * 0.3170% (0.64 0.02 0.02) = 0.002% HB2 TYR 83 - HN GLU- 64 23.71 +/- 5.59 0.514% * 0.0756% (0.15 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 890 (7.82, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.941, support = 5.16, residual support = 20.1: * T HN LYS+ 63 - HN GLU- 64 2.63 +/- 0.60 94.540% * 99.8914% (0.94 10.00 5.16 20.11) = 99.996% kept HN LYS+ 55 - HN GLU- 64 12.37 +/- 3.56 5.163% * 0.0725% (0.68 1.00 0.02 0.02) = 0.004% HN ALA 93 - HN GLU- 64 22.07 +/- 3.59 0.297% * 0.0360% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 891 (7.57, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.79, residual support = 19.6: * T HN VAL 65 - HN GLU- 64 2.87 +/- 1.02 97.739% * 99.8515% (1.00 10.00 3.79 19.60) = 99.998% kept HD22 ASN 119 - HN GLU- 64 24.66 +/- 6.45 1.120% * 0.0999% (1.00 1.00 0.02 0.02) = 0.001% HN LYS+ 78 - HN GLU- 64 23.53 +/- 5.79 1.141% * 0.0486% (0.48 1.00 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 892 (4.25, 7.40, 116.14 ppm): 19 chemical-shift based assignments, quality = 0.585, support = 1.72, residual support = 9.08: * HA VAL 65 - HN GLU- 64 4.40 +/- 0.29 42.810% * 13.7069% (0.22 2.18 19.60) = 42.966% kept HA PRO 59 - HN GLU- 64 8.66 +/- 1.75 11.784% * 44.5385% (1.00 1.58 1.17) = 38.429% kept HA GLU- 56 - HN GLU- 64 11.51 +/- 3.46 5.740% * 25.7735% (0.76 1.20 1.43) = 10.832% kept HD3 PRO 59 - HN GLU- 64 8.56 +/- 2.24 13.438% * 4.5010% (0.17 0.91 1.17) = 4.429% kept HA SER 49 - HN GLU- 64 10.45 +/- 2.19 5.728% * 6.1376% (0.64 0.34 0.02) = 2.574% kept HB3 SER 49 - HN GLU- 64 10.85 +/- 1.93 4.042% * 1.7349% (0.22 0.28 0.02) = 0.513% kept HA GLU- 54 - HN GLU- 64 14.57 +/- 3.72 1.581% * 0.4096% (0.72 0.02 0.02) = 0.047% HA PRO 52 - HN GLU- 64 13.08 +/- 4.42 6.414% * 0.0988% (0.17 0.02 0.02) = 0.046% HA ALA 42 - HN GLU- 64 12.79 +/- 2.00 2.272% * 0.1568% (0.28 0.02 0.02) = 0.026% HA GLU- 75 - HN GLU- 64 19.66 +/- 4.48 1.057% * 0.2968% (0.52 0.02 0.02) = 0.023% HA ASN 89 - HN GLU- 64 19.63 +/- 2.71 0.596% * 0.5143% (0.91 0.02 0.02) = 0.022% HA GLU- 18 - HN GLU- 64 17.32 +/- 2.69 0.889% * 0.3421% (0.60 0.02 0.02) = 0.022% HA2 GLY 114 - HN GLU- 64 19.78 +/- 3.63 0.587% * 0.4893% (0.86 0.02 0.02) = 0.021% HA LYS+ 108 - HN GLU- 64 26.06 +/- 6.51 0.430% * 0.5628% (0.99 0.02 0.02) = 0.018% HA VAL 73 - HN GLU- 64 18.69 +/- 2.97 0.735% * 0.2700% (0.48 0.02 0.02) = 0.015% HA ARG+ 84 - HN GLU- 64 23.13 +/- 4.69 0.581% * 0.1406% (0.25 0.02 0.02) = 0.006% HA LYS+ 110 - HN GLU- 64 24.97 +/- 5.12 0.332% * 0.1406% (0.25 0.02 0.02) = 0.003% HA SER 85 - HN GLU- 64 21.64 +/- 3.15 0.469% * 0.0988% (0.17 0.02 0.02) = 0.003% HA ALA 91 - HN GLU- 64 22.12 +/- 4.04 0.517% * 0.0870% (0.15 0.02 0.02) = 0.003% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.80, 7.40, 116.14 ppm): 14 chemical-shift based assignments, quality = 0.722, support = 3.43, residual support = 20.1: * HB3 LYS+ 63 - HN GLU- 64 3.64 +/- 0.80 67.722% * 93.6646% (0.72 3.44 20.11) = 99.733% kept HB3 LYS+ 44 - HN GLU- 64 11.31 +/- 3.54 10.363% * 0.7435% (0.99 0.02 0.02) = 0.121% kept HG2 PRO 31 - HN GLU- 64 12.50 +/- 3.19 9.157% * 0.4247% (0.56 0.02 0.02) = 0.061% HB3 LYS+ 117 - HN GLU- 64 22.17 +/- 5.28 1.613% * 0.7096% (0.94 0.02 0.02) = 0.018% HD3 LYS+ 117 - HN GLU- 64 22.37 +/- 5.39 2.324% * 0.3651% (0.48 0.02 0.02) = 0.013% HB2 LYS+ 117 - HN GLU- 64 21.89 +/- 4.93 1.199% * 0.6727% (0.89 0.02 0.02) = 0.013% HD3 LYS+ 72 - HN GLU- 64 18.37 +/- 3.59 0.975% * 0.5152% (0.68 0.02 0.02) = 0.008% HB3 LYS+ 113 - HN GLU- 64 21.34 +/- 3.83 0.623% * 0.6727% (0.89 0.02 0.02) = 0.007% HB3 LYS+ 108 - HN GLU- 64 26.29 +/- 6.81 0.583% * 0.6924% (0.92 0.02 0.02) = 0.006% HB3 PRO 116 - HN GLU- 64 21.67 +/- 3.24 0.788% * 0.3946% (0.52 0.02 0.02) = 0.005% HB3 ARG+ 53 - HN GLU- 64 14.68 +/- 4.14 2.332% * 0.1314% (0.17 0.02 0.02) = 0.005% HB2 GLU- 109 - HN GLU- 64 25.53 +/- 6.18 0.493% * 0.6006% (0.80 0.02 0.02) = 0.005% HB VAL 73 - HN GLU- 64 19.78 +/- 3.37 0.826% * 0.2815% (0.37 0.02 0.02) = 0.004% HB3 GLU- 18 - HN GLU- 64 18.05 +/- 2.72 1.001% * 0.1314% (0.17 0.02 0.02) = 0.002% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 894 (0.70, 7.40, 116.14 ppm): 10 chemical-shift based assignments, quality = 0.787, support = 1.54, residual support = 2.13: HG2 PRO 59 - HN GLU- 64 8.54 +/- 2.78 16.882% * 44.4143% (0.99 1.59 1.17) = 42.150% kept QG2 ILE 48 - HN GLU- 64 6.41 +/- 1.58 17.526% * 32.7954% (0.80 1.46 0.75) = 32.311% kept QG1 VAL 62 - HN GLU- 64 4.52 +/- 1.04 35.134% * 8.2223% (0.13 2.17 8.60) = 16.239% kept HG LEU 67 - HN GLU- 64 7.87 +/- 1.64 12.551% * 12.8049% (0.99 0.46 0.02) = 9.035% kept QG2 ILE 101 - HN GLU- 64 15.29 +/- 4.27 3.195% * 0.5016% (0.89 0.02 0.02) = 0.090% QG2 VAL 40 - HN GLU- 64 13.66 +/- 3.33 8.008% * 0.1908% (0.34 0.02 0.02) = 0.086% QD1 ILE 19 - HN GLU- 64 13.17 +/- 1.89 1.778% * 0.3618% (0.64 0.02 0.02) = 0.036% HG12 ILE 19 - HN GLU- 64 15.58 +/- 2.44 1.163% * 0.2943% (0.52 0.02 0.02) = 0.019% QG2 VAL 94 - HN GLU- 64 15.66 +/- 2.25 1.052% * 0.3167% (0.56 0.02 0.02) = 0.019% QD1 ILE 68 - HN GLU- 64 11.17 +/- 1.46 2.710% * 0.0980% (0.17 0.02 0.02) = 0.015% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.17, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 896 (4.36, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (7.79, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (7.76, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 899 (3.73, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 900 (2.24, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 901 (7.58, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 902 (3.88, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 903 (7.53, 7.53, 115.71 ppm): 1 diagonal assignment: * HN ASP- 82 - HN ASP- 82 (0.96) kept Peak 904 (2.63, 7.53, 115.71 ppm): 5 chemical-shift based assignments, quality = 0.961, support = 4.0, residual support = 35.8: * O HB3 ASP- 82 - HN ASP- 82 2.56 +/- 0.45 97.276% * 99.7839% (0.96 10.0 4.00 35.77) = 99.998% kept HB2 ASP- 25 - HN ASP- 82 19.94 +/- 5.33 1.047% * 0.0456% (0.44 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 23.70 +/- 5.56 0.464% * 0.1017% (0.98 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HN ASP- 82 14.17 +/- 2.44 0.933% * 0.0496% (0.48 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 82 24.69 +/- 4.58 0.280% * 0.0192% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.15, 7.53, 115.71 ppm): 10 chemical-shift based assignments, quality = 0.313, support = 3.66, residual support = 35.2: * O HB2 ASP- 82 - HN ASP- 82 3.02 +/- 0.48 73.089% * 83.1649% (0.30 10.0 3.71 35.77) = 98.258% kept HB3 LYS+ 78 - HN ASP- 82 7.50 +/- 0.88 6.638% * 15.8046% (0.90 1.0 1.27 2.92) = 1.696% kept HB3 GLU- 75 - HN ASP- 82 10.28 +/- 2.02 6.599% * 0.1592% (0.58 1.0 0.02 0.02) = 0.017% HG3 GLN 102 - HN ASP- 82 12.32 +/- 3.54 4.335% * 0.1851% (0.67 1.0 0.02 0.02) = 0.013% HG2 GLN 102 - HN ASP- 82 12.50 +/- 3.63 4.044% * 0.0919% (0.33 1.0 0.02 0.02) = 0.006% HG2 PRO 104 - HN ASP- 82 11.52 +/- 1.55 1.586% * 0.2158% (0.78 1.0 0.02 0.02) = 0.006% HB2 ASP- 28 - HN ASP- 82 16.74 +/- 3.76 0.826% * 0.1312% (0.48 1.0 0.02 0.02) = 0.002% HB3 PRO 104 - HN ASP- 82 11.87 +/- 2.76 2.225% * 0.0472% (0.17 1.0 0.02 0.02) = 0.002% HB VAL 47 - HN ASP- 82 22.78 +/- 3.64 0.242% * 0.1312% (0.48 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN ASP- 82 23.70 +/- 5.56 0.416% * 0.0690% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 906 (4.19, 7.53, 115.71 ppm): 7 chemical-shift based assignments, quality = 0.712, support = 3.44, residual support = 35.8: * O HA ASP- 82 - HN ASP- 82 2.75 +/- 0.14 87.961% * 99.4750% (0.71 10.0 3.44 35.77) = 99.986% kept HA MET 126 - HN ASP- 82 21.70 +/-10.53 6.195% * 0.1358% (0.97 1.0 0.02 0.02) = 0.010% HA ASN 89 - HN ASP- 82 12.45 +/- 1.83 1.226% * 0.1309% (0.94 1.0 0.02 0.02) = 0.002% HA GLU- 109 - HN ASP- 82 15.83 +/- 5.43 1.731% * 0.0614% (0.44 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN ASP- 82 12.26 +/- 2.32 2.185% * 0.0285% (0.20 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN ASP- 82 25.77 +/- 6.86 0.434% * 0.1296% (0.93 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN ASP- 82 21.20 +/- 3.74 0.268% * 0.0389% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.64, 7.53, 115.71 ppm): 9 chemical-shift based assignments, quality = 0.646, support = 3.9, residual support = 5.09: * HG3 ARG+ 84 - HN ASP- 82 5.05 +/- 1.79 38.045% * 78.1767% (0.71 3.95 5.42) = 87.093% kept HG3 LYS+ 78 - HN ASP- 82 6.13 +/- 1.66 21.908% * 19.6211% (0.19 3.64 2.92) = 12.587% kept HB3 MET 97 - HN ASP- 82 15.01 +/- 4.31 9.426% * 0.5035% (0.90 0.02 0.02) = 0.139% kept HB3 MET 126 - HN ASP- 82 21.33 +/-10.98 17.277% * 0.1517% (0.27 0.02 0.02) = 0.077% HG12 ILE 101 - HN ASP- 82 10.83 +/- 2.47 6.833% * 0.2445% (0.44 0.02 0.02) = 0.049% HB ILE 100 - HN ASP- 82 13.50 +/- 3.16 2.806% * 0.2445% (0.44 0.02 0.02) = 0.020% HB3 ARG+ 22 - HN ASP- 82 17.40 +/- 2.87 0.812% * 0.5264% (0.95 0.02 0.02) = 0.013% HG LEU 23 - HN ASP- 82 17.99 +/- 3.63 1.466% * 0.2870% (0.52 0.02 0.02) = 0.012% HB2 LEU 67 - HN ASP- 82 20.15 +/- 4.58 1.427% * 0.2445% (0.44 0.02 0.02) = 0.010% Distance limit 4.52 A violated in 2 structures by 0.25 A, kept. Peak 908 (8.24, 7.53, 115.71 ppm): 9 chemical-shift based assignments, quality = 0.961, support = 3.07, residual support = 8.76: * T HN LYS+ 81 - HN ASP- 82 2.68 +/- 0.20 90.058% * 98.7801% (0.96 10.00 3.07 8.77) = 99.982% kept T HN THR 106 - HN ASP- 82 13.06 +/- 3.38 1.473% * 0.7318% (0.71 10.00 0.02 0.02) = 0.012% HN MET 118 - HN ASP- 82 15.56 +/- 4.02 1.875% * 0.0973% (0.95 1.00 0.02 0.02) = 0.002% HN LEU 67 - HN ASP- 82 20.09 +/- 4.62 0.994% * 0.0988% (0.96 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN ASP- 82 14.35 +/- 3.32 2.262% * 0.0280% (0.27 1.00 0.02 0.02) = 0.001% HN ASP- 115 - HN ASP- 82 15.38 +/- 2.88 0.882% * 0.0652% (0.63 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN ASP- 82 12.23 +/- 2.74 1.883% * 0.0251% (0.24 1.00 0.02 0.02) = 0.001% HN GLY 58 - HN ASP- 82 24.76 +/- 5.67 0.372% * 0.0930% (0.90 1.00 0.02 0.02) = 0.000% HN SER 49 - HN ASP- 82 22.89 +/- 3.60 0.201% * 0.0807% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 909 (9.03, 7.53, 115.71 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 2.18, residual support = 9.2: * T HN THR 79 - HN ASP- 82 4.27 +/- 0.75 98.195% * 99.8992% (0.97 10.00 2.18 9.20) = 99.998% kept HN GLY 30 - HN ASP- 82 18.54 +/- 3.15 1.805% * 0.1008% (0.98 1.00 0.02 0.02) = 0.002% Distance limit 5.24 A violated in 0 structures by 0.04 A, kept. Peak 910 (7.69, 7.53, 115.71 ppm): 1 chemical-shift based assignment, quality = 0.368, support = 4.59, residual support = 24.3: * T HN TYR 83 - HN ASP- 82 2.84 +/- 0.65 100.000% *100.0000% (0.37 10.00 4.59 24.32) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.11, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 912 (4.34, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 13 chemical-shift based assignments, quality = 0.644, support = 2.8, residual support = 12.5: * O HA ILE 29 - HN GLY 30 2.30 +/- 0.16 86.788% * 96.7085% (0.64 10.0 2.80 12.49) = 99.880% kept HA ASN 89 - HN GLY 30 11.88 +/- 3.25 3.822% * 2.4632% (0.86 1.0 0.38 0.02) = 0.112% kept HA LEU 90 - HN GLY 30 13.87 +/- 3.82 1.058% * 0.1380% (0.92 1.0 0.02 0.02) = 0.002% HA PRO 104 - HN GLY 30 13.07 +/- 2.95 0.902% * 0.1380% (0.92 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN GLY 30 12.35 +/- 1.99 0.883% * 0.1165% (0.78 1.0 0.02 0.16) = 0.001% HD3 PRO 59 - HN GLY 30 11.74 +/- 3.20 2.068% * 0.0461% (0.31 1.0 0.02 0.02) = 0.001% HA SER 85 - HN GLY 30 13.98 +/- 3.97 1.062% * 0.0461% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN GLY 30 12.39 +/- 2.92 0.885% * 0.0373% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLY 30 13.38 +/- 2.55 0.713% * 0.0461% (0.31 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLY 30 17.39 +/- 2.21 0.265% * 0.1197% (0.80 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLY 30 15.80 +/- 3.60 0.538% * 0.0561% (0.37 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 30 15.82 +/- 3.09 0.464% * 0.0510% (0.34 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLY 30 15.79 +/- 3.88 0.552% * 0.0333% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.47, 9.03, 115.09 ppm): 7 chemical-shift based assignments, quality = 0.528, support = 3.27, residual support = 8.13: * O HA1 GLY 30 - HN GLY 30 2.69 +/- 0.22 48.344% * 58.2033% (0.25 10.0 3.21 9.87) = 62.358% kept HD3 PRO 31 - HN GLY 30 3.27 +/- 1.33 42.883% * 39.4662% (1.00 1.0 3.38 5.27) = 37.507% kept HA ASN 89 - HN GLY 30 11.88 +/- 3.25 3.038% * 1.8218% (0.41 1.0 0.38 0.02) = 0.123% kept HA1 GLY 71 - HN GLY 30 12.40 +/- 3.67 1.064% * 0.2329% (0.99 1.0 0.02 0.02) = 0.005% HA ILE 48 - HN GLY 30 8.16 +/- 2.32 2.687% * 0.0635% (0.27 1.0 0.02 0.02) = 0.004% HA VAL 62 - HN GLY 30 11.59 +/- 2.66 1.790% * 0.0520% (0.22 1.0 0.02 0.02) = 0.002% HA VAL 80 - HN GLY 30 18.00 +/- 3.10 0.192% * 0.1603% (0.68 1.0 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 916 (0.94, 9.03, 115.09 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 3.81, residual support = 12.5: * QG2 ILE 29 - HN GLY 30 3.31 +/- 0.71 41.776% * 48.4424% (0.98 3.80 12.49) = 67.932% kept HG12 ILE 29 - HN GLY 30 4.69 +/- 0.62 18.928% * 50.0144% (1.00 3.85 12.49) = 31.778% kept HG12 ILE 68 - HN GLY 30 7.68 +/- 3.18 14.303% * 0.2548% (0.98 0.02 2.26) = 0.122% kept QD1 LEU 17 - HN GLY 30 8.15 +/- 3.38 10.700% * 0.2172% (0.83 0.02 0.02) = 0.078% QG2 VAL 62 - HN GLY 30 9.32 +/- 2.43 3.413% * 0.2594% (0.99 0.02 0.02) = 0.030% HG3 LYS+ 63 - HN GLY 30 14.69 +/- 3.69 2.997% * 0.2400% (0.92 0.02 0.02) = 0.024% HG LEU 74 - HN GLY 30 9.88 +/- 1.88 3.077% * 0.1774% (0.68 0.02 0.02) = 0.018% QG2 VAL 99 - HN GLY 30 10.38 +/- 1.65 2.123% * 0.0887% (0.34 0.02 0.02) = 0.006% QG1 VAL 105 - HN GLY 30 13.84 +/- 2.45 0.782% * 0.2255% (0.86 0.02 0.02) = 0.006% QG2 VAL 73 - HN GLY 30 11.49 +/- 2.08 1.902% * 0.0802% (0.31 0.02 0.16) = 0.005% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.71, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.932, support = 3.15, residual support = 9.71: * O HA2 GLY 30 - HN GLY 30 2.67 +/- 0.28 73.082% * 86.1478% (0.94 10.0 3.12 9.87) = 96.659% kept HA PRO 31 - HN GLY 30 4.75 +/- 0.51 16.156% * 13.2249% (0.68 1.0 4.23 5.27) = 3.280% kept HA ASN 89 - HN GLY 30 11.88 +/- 3.25 6.599% * 0.5789% (0.33 1.0 0.38 0.02) = 0.059% HA THR 61 - HN GLY 30 10.26 +/- 2.75 2.927% * 0.0281% (0.31 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN GLY 30 17.76 +/- 4.75 1.236% * 0.0203% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 919 (8.81, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.72, support = 1.36, residual support = 3.11: HN LYS+ 32 - HN GLY 30 6.37 +/- 0.68 37.915% * 96.4066% (0.72 1.38 3.16) = 98.514% kept HN ASN 57 - HN GLY 30 13.38 +/- 3.68 12.876% * 1.6128% (0.83 0.02 0.02) = 0.560% kept HN LYS+ 60 - HN GLY 30 11.68 +/- 3.86 16.887% * 0.9399% (0.48 0.02 0.02) = 0.428% kept HN SER 69 - HN GLY 30 9.28 +/- 2.99 22.230% * 0.6586% (0.34 0.02 0.02) = 0.395% kept HN THR 95 - HN GLY 30 12.78 +/- 3.43 10.091% * 0.3821% (0.20 0.02 0.02) = 0.104% kept Distance limit 5.50 A violated in 0 structures by 0.36 A, kept. Peak 921 (4.06, 8.23, 114.86 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.1, residual support = 19.9: * O HB2 SER 49 - HN SER 49 3.25 +/- 0.40 64.740% * 89.9957% (0.99 10.0 5.20 20.63) = 96.226% kept HA LYS+ 44 - HN SER 49 6.32 +/- 2.11 24.049% * 9.2843% (0.84 1.0 2.44 2.44) = 3.687% kept HA LYS+ 63 - HN SER 49 10.46 +/- 1.98 9.358% * 0.5503% (0.64 1.0 0.19 0.02) = 0.085% HA ASN 89 - HN SER 49 16.53 +/- 3.19 0.804% * 0.0908% (0.99 1.0 0.02 0.02) = 0.001% HB3 SER 85 - HN SER 49 18.57 +/- 4.46 0.747% * 0.0478% (0.52 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN SER 49 21.76 +/- 3.43 0.302% * 0.0312% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 922 (8.23, 8.23, 114.86 ppm): 1 diagonal assignment: * HN SER 49 - HN SER 49 (0.92) kept Peak 923 (1.72, 8.23, 114.86 ppm): 2 chemical-shift based assignments, quality = 0.973, support = 6.02, residual support = 50.5: * HB ILE 48 - HN SER 49 3.64 +/- 0.55 77.682% * 76.8598% (1.00 6.31 54.28) = 92.039% kept HB3 GLU- 50 - HN SER 49 5.90 +/- 0.77 22.318% * 23.1402% (0.72 2.62 6.55) = 7.961% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.22, 8.23, 114.86 ppm): 14 chemical-shift based assignments, quality = 0.872, support = 4.27, residual support = 20.6: O HB3 SER 49 - HN SER 49 2.90 +/- 0.74 40.640% * 56.9494% (1.00 10.0 3.80 20.63) = 55.296% kept * O HA SER 49 - HN SER 49 2.60 +/- 0.27 44.960% * 41.3537% (0.72 10.0 4.87 20.63) = 44.422% kept HA LYS+ 44 - HN SER 49 6.32 +/- 2.11 8.796% * 1.3214% (0.19 1.0 2.44 2.44) = 0.278% kept HA ALA 42 - HN SER 49 9.26 +/- 2.31 1.273% * 0.0564% (0.99 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN SER 49 13.41 +/- 3.13 0.683% * 0.0435% (0.76 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN SER 49 9.86 +/- 2.31 1.699% * 0.0127% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN SER 49 11.94 +/- 1.55 0.540% * 0.0368% (0.64 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 49 16.53 +/- 3.19 0.267% * 0.0532% (0.93 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN SER 49 11.88 +/- 1.64 0.553% * 0.0142% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 49 21.98 +/- 3.98 0.106% * 0.0568% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 49 23.10 +/- 4.73 0.098% * 0.0435% (0.76 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN SER 49 16.98 +/- 2.13 0.196% * 0.0193% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN SER 49 22.41 +/- 4.16 0.091% * 0.0277% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 23.75 +/- 5.47 0.100% * 0.0113% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.71, 8.23, 114.86 ppm): 11 chemical-shift based assignments, quality = 0.985, support = 7.04, residual support = 54.2: * QG2 ILE 48 - HN SER 49 3.25 +/- 0.90 61.480% * 98.6291% (0.99 7.05 54.28) = 99.903% kept HG LEU 67 - HN SER 49 8.49 +/- 2.11 8.932% * 0.2261% (0.80 0.02 0.02) = 0.033% HG2 PRO 59 - HN SER 49 10.02 +/- 2.40 4.457% * 0.2359% (0.83 0.02 0.02) = 0.017% QG2 VAL 40 - HN SER 49 10.93 +/- 2.18 4.016% * 0.1827% (0.64 0.02 0.02) = 0.012% QD1 ILE 19 - HN SER 49 10.16 +/- 2.05 6.228% * 0.0963% (0.34 0.02 0.02) = 0.010% QD1 ILE 68 - HN SER 49 9.14 +/- 1.34 4.511% * 0.1161% (0.41 0.02 0.02) = 0.009% QG2 ILE 101 - HN SER 49 13.56 +/- 2.34 1.664% * 0.2817% (0.99 0.02 0.02) = 0.008% HG12 ILE 19 - HN SER 49 11.76 +/- 2.62 2.634% * 0.0704% (0.25 0.02 0.02) = 0.003% HG3 LYS+ 66 - HN SER 49 11.50 +/- 2.18 2.969% * 0.0436% (0.15 0.02 0.02) = 0.002% QG2 VAL 94 - HN SER 49 14.11 +/- 2.09 1.544% * 0.0785% (0.28 0.02 0.02) = 0.002% HG LEU 74 - HN SER 49 14.20 +/- 2.55 1.564% * 0.0397% (0.14 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.29, 8.23, 114.86 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 5.71, residual support = 51.5: * HN ILE 48 - HN SER 49 2.84 +/- 0.39 69.876% * 88.0115% (0.99 5.85 54.28) = 94.855% kept HN VAL 47 - HN SER 49 4.00 +/- 0.68 28.156% * 11.8440% (0.25 3.13 0.15) = 5.144% kept QD PHE 34 - HN SER 49 11.95 +/- 2.08 1.701% * 0.0601% (0.20 0.02 0.02) = 0.002% HN ARG+ 84 - HN SER 49 20.94 +/- 3.95 0.267% * 0.0844% (0.28 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.96, 8.23, 114.86 ppm): 8 chemical-shift based assignments, quality = 0.365, support = 5.76, residual support = 40.1: O HA ILE 48 - HN SER 49 3.55 +/- 0.10 66.473% * 52.2024% (0.13 10.0 7.00 54.28) = 72.725% kept HA LYS+ 44 - HN SER 49 6.32 +/- 2.11 28.121% * 46.2325% (0.98 1.0 2.44 2.44) = 27.247% kept HA1 GLY 114 - HN SER 49 15.77 +/- 4.61 2.185% * 0.2184% (0.56 1.0 0.02 0.02) = 0.010% HA ASN 89 - HN SER 49 16.53 +/- 3.19 1.068% * 0.3770% (0.97 1.0 0.02 0.02) = 0.008% HA ALA 93 - HN SER 49 21.11 +/- 3.04 0.436% * 0.3823% (0.99 1.0 0.02 0.02) = 0.003% HB3 SER 77 - HN SER 49 21.76 +/- 3.43 0.409% * 0.3728% (0.96 1.0 0.02 0.02) = 0.003% HA1 GLY 92 - HN SER 49 20.66 +/- 4.04 0.690% * 0.1072% (0.28 1.0 0.02 0.02) = 0.002% HB THR 95 - HN SER 49 18.52 +/- 3.18 0.618% * 0.1072% (0.28 1.0 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 928 (0.37, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 6.0, residual support = 54.3: * HG13 ILE 48 - HN SER 49 3.95 +/- 1.19 36.300% * 74.4832% (0.96 5.90 54.28) = 76.906% kept QD1 ILE 48 - HN SER 49 3.80 +/- 0.91 34.021% * 12.5710% (0.15 6.23 54.28) = 12.165% kept HG12 ILE 48 - HN SER 49 4.07 +/- 0.89 29.679% * 12.9459% (0.15 6.41 54.28) = 10.929% kept Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.16, 8.16, 114.88 ppm): 1 diagonal assignment: * HN SER 41 - HN SER 41 (0.92) kept Peak 930 (3.81, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 2.66, residual support = 2.66: O HB3 SER 41 - HN SER 41 2.51 +/- 0.27 89.557% * 99.4907% (1.00 10.0 2.66 2.66) = 99.993% kept HA GLU- 45 - HN SER 41 8.92 +/- 1.32 2.886% * 0.0993% (1.00 1.0 0.02 0.02) = 0.003% HA LYS+ 44 - HN SER 41 7.30 +/- 1.07 5.378% * 0.0389% (0.39 1.0 0.02 0.02) = 0.002% HA ILE 48 - HN SER 41 12.83 +/- 1.53 1.104% * 0.0674% (0.68 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN SER 41 17.89 +/- 2.46 0.346% * 0.0850% (0.85 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 41 20.45 +/- 3.72 0.307% * 0.0722% (0.73 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 41 20.00 +/- 4.01 0.282% * 0.0523% (0.53 1.0 0.02 0.02) = 0.000% HD3 PRO 112 - HN SER 41 23.86 +/- 3.66 0.141% * 0.0941% (0.94 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.78, 8.16, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.308, support = 3.45, residual support = 23.2: O HA VAL 40 - HN SER 41 3.45 +/- 0.14 95.708% * 98.9888% (0.31 10.0 3.45 23.21) = 99.992% kept HA ASP- 115 - HN SER 41 21.00 +/- 3.79 0.689% * 0.3179% (0.99 1.0 0.02 0.02) = 0.002% HA PRO 116 - HN SER 41 22.13 +/- 3.96 0.710% * 0.2961% (0.92 1.0 0.02 0.02) = 0.002% HA LYS+ 113 - HN SER 41 21.33 +/- 4.33 0.661% * 0.2329% (0.73 1.0 0.02 0.02) = 0.002% HA MET 118 - HN SER 41 23.36 +/- 4.69 1.394% * 0.0800% (0.25 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN SER 41 17.89 +/- 2.46 0.839% * 0.0844% (0.26 1.0 0.02 0.02) = 0.001% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 932 (7.72, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.896, support = 2.27, residual support = 7.35: * T HN ALA 42 - HN SER 41 2.29 +/- 0.14 100.000% *100.0000% (0.90 10.00 2.27 7.35) = 100.000% kept Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.70, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 4.06, residual support = 23.2: * T HN VAL 40 - HN SER 41 2.69 +/- 0.22 100.000% *100.0000% (0.76 10.00 4.06 23.21) = 100.000% kept Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.23, 8.16, 114.88 ppm): 15 chemical-shift based assignments, quality = 0.767, support = 1.27, residual support = 7.08: * HA ALA 42 - HN SER 41 4.84 +/- 0.14 51.831% * 59.6212% (0.76 1.31 7.35) = 96.241% kept HA GLU- 18 - HN SER 41 14.51 +/- 2.47 3.124% * 31.6666% (0.99 0.54 0.02) = 3.081% kept HA SER 49 - HN SER 41 13.45 +/- 2.35 4.891% * 1.1915% (1.00 0.02 0.02) = 0.182% kept HA LYS+ 44 - HN SER 41 7.30 +/- 1.07 18.646% * 0.1883% (0.16 0.02 0.02) = 0.109% kept HB3 SER 49 - HN SER 41 13.71 +/- 2.53 3.460% * 0.8203% (0.69 0.02 0.02) = 0.088% HA PRO 59 - HN SER 41 16.40 +/- 4.13 2.948% * 0.8203% (0.69 0.02 0.02) = 0.075% HA VAL 73 - HN SER 41 15.53 +/- 3.70 3.676% * 0.4844% (0.41 0.02 0.02) = 0.055% HA ASN 89 - HN SER 41 17.89 +/- 2.46 1.302% * 1.1024% (0.92 0.02 0.02) = 0.045% HA GLU- 54 - HN SER 41 19.70 +/- 3.14 0.976% * 1.1915% (1.00 0.02 0.02) = 0.036% HA GLU- 75 - HN SER 41 17.90 +/- 4.13 5.161% * 0.1616% (0.14 0.02 0.02) = 0.026% HA2 GLY 114 - HN SER 41 20.76 +/- 4.19 1.298% * 0.4482% (0.37 0.02 0.02) = 0.018% HA LYS+ 108 - HN SER 41 25.73 +/- 4.45 0.601% * 0.7725% (0.65 0.02 0.02) = 0.014% HA GLU- 56 - HN SER 41 19.08 +/- 3.66 1.187% * 0.3320% (0.28 0.02 0.02) = 0.012% HA LYS+ 110 - HN SER 41 25.45 +/- 2.86 0.433% * 0.8671% (0.73 0.02 0.02) = 0.012% HA GLU- 109 - HN SER 41 25.88 +/- 3.86 0.465% * 0.3320% (0.28 0.02 0.02) = 0.005% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.944, support = 4.0, residual support = 23.2: * HB VAL 40 - HN SER 41 3.94 +/- 0.45 89.126% * 98.8186% (0.94 4.01 23.21) = 99.948% kept HG3 PRO 35 - HN SER 41 12.43 +/- 2.67 8.049% * 0.4177% (0.80 0.02 0.02) = 0.038% HA1 GLY 58 - HN SER 41 16.14 +/- 3.10 2.276% * 0.4473% (0.86 0.02 0.02) = 0.012% HB3 LYS+ 81 - HN SER 41 25.70 +/- 4.45 0.549% * 0.3164% (0.61 0.02 0.02) = 0.002% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 936 (0.74, 8.16, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.724, support = 3.64, residual support = 23.1: * QG2 VAL 40 - HN SER 41 3.21 +/- 0.80 61.968% * 97.8815% (0.73 3.65 23.21) = 99.737% kept HG3 LYS+ 66 - HN SER 41 13.00 +/- 3.28 8.457% * 0.7245% (0.98 0.02 0.02) = 0.101% kept QD1 ILE 68 - HN SER 41 8.98 +/- 1.94 7.667% * 0.6824% (0.92 0.02 0.02) = 0.086% HG3 LYS+ 44 - HN SER 41 6.62 +/- 1.65 15.828% * 0.2281% (0.31 0.02 0.02) = 0.059% QG2 ILE 48 - HN SER 41 10.11 +/- 1.53 2.989% * 0.2055% (0.28 0.02 0.02) = 0.010% QG2 ILE 101 - HN SER 41 14.61 +/- 3.13 1.518% * 0.1463% (0.20 0.02 0.02) = 0.004% HG LEU 74 - HN SER 41 14.52 +/- 3.02 1.574% * 0.1317% (0.18 0.02 0.02) = 0.003% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.37, 8.16, 114.88 ppm): 10 chemical-shift based assignments, quality = 0.644, support = 1.98, residual support = 3.84: * QG2 THR 39 - HN SER 41 3.85 +/- 0.57 74.919% * 91.0135% (0.65 1.99 3.85) = 99.649% kept HG13 ILE 19 - HN SER 41 10.41 +/- 1.46 4.934% * 1.1813% (0.83 0.02 0.02) = 0.085% HB3 LYS+ 20 - HN SER 41 12.85 +/- 2.71 2.762% * 1.2268% (0.87 0.02 0.02) = 0.050% HG3 ARG+ 22 - HN SER 41 16.39 +/- 3.12 2.728% * 1.2268% (0.87 0.02 0.02) = 0.049% HG LEU 74 - HN SER 41 14.52 +/- 3.02 3.317% * 0.7463% (0.53 0.02 0.02) = 0.036% HB2 LYS+ 20 - HN SER 41 12.91 +/- 2.86 2.999% * 0.8007% (0.57 0.02 0.02) = 0.035% HG3 LYS+ 20 - HN SER 41 13.45 +/- 2.93 2.786% * 0.8007% (0.57 0.02 0.02) = 0.033% QB ALA 91 - HN SER 41 15.66 +/- 2.19 1.592% * 1.3862% (0.98 0.02 0.02) = 0.032% HB2 LEU 17 - HN SER 41 14.94 +/- 2.42 3.393% * 0.4365% (0.31 0.02 0.02) = 0.022% HG2 LYS+ 78 - HN SER 41 23.85 +/- 4.18 0.570% * 1.1813% (0.83 0.02 0.02) = 0.010% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 938 (8.81, 8.82, 115.02 ppm): 1 diagonal assignment: * HN ASN 57 - HN ASN 57 (0.86) kept Peak 940 (4.38, 8.82, 115.02 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 2.1, residual support = 6.19: * O HA ASN 57 - HN ASN 57 2.65 +/- 0.24 73.715% * 99.2385% (0.98 10.0 2.10 6.19) = 99.969% kept HA TRP 51 - HN ASN 57 8.09 +/- 2.65 17.373% * 0.0916% (0.90 1.0 0.02 0.02) = 0.022% HA LYS+ 60 - HN ASN 57 8.83 +/- 1.55 3.284% * 0.0973% (0.96 1.0 0.02 0.02) = 0.004% HA2 GLY 26 - HN ASN 57 12.18 +/- 3.23 1.497% * 0.0642% (0.63 1.0 0.02 0.02) = 0.001% HA SER 88 - HN ASN 57 17.74 +/- 6.91 0.919% * 0.0602% (0.59 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN ASN 57 12.70 +/- 3.56 1.549% * 0.0306% (0.30 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ASN 57 18.37 +/- 5.82 0.589% * 0.0761% (0.75 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN ASN 57 20.29 +/- 4.01 0.261% * 0.0987% (0.98 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 57 23.28 +/- 4.32 0.217% * 0.0990% (0.98 1.0 0.02 0.02) = 0.000% HA THR 38 - HN ASN 57 20.79 +/- 3.66 0.218% * 0.0916% (0.90 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASN 57 18.27 +/- 5.01 0.379% * 0.0522% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 941 (2.11, 8.82, 115.02 ppm): 13 chemical-shift based assignments, quality = 0.909, support = 3.97, residual support = 11.4: * HG3 GLU- 56 - HN ASN 57 3.34 +/- 0.75 41.963% * 75.9668% (0.99 3.99 10.03) = 89.213% kept HA1 GLY 58 - HN ASN 57 4.21 +/- 0.33 23.628% * 15.4630% (0.20 4.03 24.11) = 10.225% kept HB VAL 65 - HN ASN 57 12.18 +/- 4.11 11.270% * 1.1376% (0.68 0.09 0.02) = 0.359% kept HB VAL 87 - HN ASN 57 17.30 +/- 6.00 0.749% * 5.9520% (0.64 0.48 0.02) = 0.125% kept HB2 LYS+ 110 - HN ASN 57 21.71 +/- 7.18 9.549% * 0.1062% (0.28 0.02 0.02) = 0.028% HB VAL 125 - HN ASN 57 27.64 +/- 9.61 3.538% * 0.1434% (0.37 0.02 0.02) = 0.014% HB3 LEU 43 - HN ASN 57 15.29 +/- 3.48 1.043% * 0.3786% (0.99 0.02 0.02) = 0.011% HB VAL 47 - HN ASN 57 11.58 +/- 3.27 3.117% * 0.1062% (0.28 0.02 0.02) = 0.009% HB2 ASP- 28 - HN ASN 57 14.74 +/- 3.69 1.472% * 0.1062% (0.28 0.02 0.02) = 0.004% HD3 LYS+ 110 - HN ASN 57 22.68 +/- 6.73 1.604% * 0.0850% (0.22 0.02 0.02) = 0.004% HB2 LEU 43 - HN ASN 57 15.08 +/- 3.20 0.997% * 0.1303% (0.34 0.02 0.02) = 0.004% HB3 GLU- 75 - HN ASN 57 21.02 +/- 4.02 0.253% * 0.3657% (0.95 0.02 0.02) = 0.003% HG3 GLN 102 - HN ASN 57 17.60 +/- 4.87 0.817% * 0.0589% (0.15 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 942 (2.88, 8.82, 115.02 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 4.03, residual support = 24.1: HA1 GLY 58 - HN ASN 57 4.21 +/- 0.33 98.300% * 99.5893% (0.73 4.03 24.11) = 99.993% kept HB2 HIS+ 98 - HN ASN 57 19.00 +/- 3.63 1.700% * 0.4107% (0.60 0.02 0.02) = 0.007% Reference assignment not found: HB3 ASN 57 - HN ASN 57 Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 943 (8.23, 8.82, 115.02 ppm): 11 chemical-shift based assignments, quality = 0.892, support = 3.16, residual support = 24.1: * T HN GLY 58 - HN ASN 57 2.22 +/- 0.49 92.872% * 99.3359% (0.89 10.00 3.16 24.11) = 99.994% kept HN SER 49 - HN ASN 57 10.06 +/- 2.88 2.723% * 0.1086% (0.98 1.00 0.02 0.02) = 0.003% HN LEU 67 - HN ASN 57 13.28 +/- 2.72 0.807% * 0.0887% (0.80 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN ASN 57 20.36 +/- 5.85 0.712% * 0.0804% (0.72 1.00 0.02 0.02) = 0.001% HN MET 118 - HN ASN 57 18.46 +/- 4.93 0.506% * 0.0925% (0.83 1.00 0.02 0.02) = 0.001% HN GLU- 45 - HN ASN 57 13.41 +/- 2.76 0.747% * 0.0539% (0.48 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN ASN 57 22.27 +/- 5.05 0.281% * 0.0846% (0.76 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN ASN 57 16.43 +/- 4.08 0.538% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ASN 57 22.49 +/- 5.95 0.371% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN ASN 57 26.39 +/- 5.42 0.087% * 0.0887% (0.80 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN ASN 57 17.87 +/- 4.36 0.358% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.96, 8.82, 115.02 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 1.02, residual support = 0.982: * HB3 LYS+ 55 - HN ASN 57 4.55 +/- 0.99 64.829% * 87.6840% (0.80 1.03 0.99) = 98.994% kept HB VAL 122 - HN ASN 57 23.72 +/- 8.06 14.987% * 2.0991% (0.99 0.02 0.02) = 0.548% kept HG3 PRO 31 - HN ASN 57 14.81 +/- 2.71 4.742% * 1.7690% (0.83 0.02 0.02) = 0.146% kept HB3 GLU- 109 - HN ASN 57 22.83 +/- 7.43 3.371% * 2.0759% (0.98 0.02 0.02) = 0.122% kept HG3 PRO 116 - HN ASN 57 17.51 +/- 4.36 1.526% * 2.1131% (0.99 0.02 0.02) = 0.056% HG2 PRO 112 - HN ASN 57 19.01 +/- 5.07 2.896% * 0.7948% (0.37 0.02 0.02) = 0.040% HB2 GLU- 75 - HN ASN 57 21.83 +/- 4.33 1.397% * 1.2845% (0.60 0.02 0.02) = 0.031% HG3 PRO 104 - HN ASN 57 19.58 +/- 5.24 1.245% * 1.1990% (0.56 0.02 0.02) = 0.026% HB2 LYS+ 108 - HN ASN 57 24.25 +/- 7.38 3.647% * 0.3268% (0.15 0.02 0.02) = 0.021% HB2 PRO 116 - HN ASN 57 17.92 +/- 4.10 1.359% * 0.6537% (0.31 0.02 0.02) = 0.015% Distance limit 4.96 A violated in 0 structures by 0.04 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 6 chemical-shift based assignments, quality = 0.551, support = 3.7, residual support = 21.6: HA1 GLY 58 - HN ASN 57 4.21 +/- 0.33 55.517% * 76.3464% (0.55 4.03 24.11) = 89.596% kept HG3 GLU- 64 - HN ASN 57 10.47 +/- 4.11 22.636% * 19.4793% (0.64 0.87 0.12) = 9.321% kept HG3 GLU- 50 - HN ASN 57 8.82 +/- 2.85 17.990% * 2.7547% (0.17 0.46 0.02) = 1.048% kept HB3 PRO 86 - HN ASN 57 18.45 +/- 4.37 1.487% * 0.6534% (0.94 0.02 0.02) = 0.021% HB2 PRO 86 - HN ASN 57 18.04 +/- 4.54 1.771% * 0.2132% (0.31 0.02 0.02) = 0.008% HB2 TYR 83 - HN ASN 57 24.13 +/- 7.08 0.598% * 0.5531% (0.80 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 947 (7.29, 7.30, 114.60 ppm): 1 diagonal assignment: * HN ILE 48 - HN ILE 48 (0.96) kept Peak 948 (0.38, 7.30, 114.60 ppm): 6 chemical-shift based assignments, quality = 0.704, support = 5.7, residual support = 152.9: * HG13 ILE 48 - HN ILE 48 3.45 +/- 0.83 27.648% * 57.7856% (0.98 5.58 152.94) = 56.948% kept HG12 ILE 48 - HN ILE 48 3.18 +/- 0.92 30.333% * 20.9559% (0.34 5.82 152.94) = 22.658% kept QD1 ILE 48 - HN ILE 48 3.37 +/- 0.93 26.959% * 21.2178% (0.34 5.89 152.94) = 20.389% kept QD1 ILE 48 - HZ2 TRP 51 9.45 +/- 2.70 11.177% * 0.0083% (0.04 0.02 2.17) = 0.003% HG13 ILE 48 - HZ2 TRP 51 10.74 +/- 2.92 1.902% * 0.0240% (0.11 0.02 2.17) = 0.002% HG12 ILE 48 - HZ2 TRP 51 10.69 +/- 2.89 1.981% * 0.0083% (0.04 0.02 2.17) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 949 (1.72, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 5.95, residual support = 152.6: * O HB ILE 48 - HN ILE 48 2.88 +/- 0.60 78.632% * 97.6820% (1.00 10.0 5.96 152.94) = 99.772% kept HB3 GLU- 50 - HZ2 TRP 51 8.09 +/- 2.27 8.891% * 1.0822% (0.09 1.0 2.50 13.72) = 0.125% kept HB3 GLU- 50 - HN ILE 48 7.43 +/- 0.96 6.419% * 1.2246% (0.76 1.0 0.33 1.80) = 0.102% kept HB ILE 48 - HZ2 TRP 51 10.42 +/- 2.88 6.058% * 0.0113% (0.12 1.0 0.02 2.17) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 950 (1.46, 7.30, 114.60 ppm): 14 chemical-shift based assignments, quality = 0.713, support = 2.82, residual support = 15.8: HB3 LEU 67 - HN ILE 48 5.85 +/- 1.81 27.309% * 90.4226% (0.73 2.86 16.13) = 97.950% kept HG3 LYS+ 55 - HZ2 TRP 51 10.00 +/- 2.81 10.759% * 2.3579% (0.03 1.88 3.95) = 1.006% kept HG LEU 74 - HN ILE 48 13.00 +/- 2.94 3.091% * 5.5426% (0.30 0.43 0.02) = 0.679% kept HB3 LYS+ 60 - HN ILE 48 8.38 +/- 1.97 10.987% * 0.3907% (0.45 0.02 0.02) = 0.170% kept HG3 LYS+ 55 - HN ILE 48 9.99 +/- 2.36 8.449% * 0.2173% (0.25 0.02 0.02) = 0.073% HG LEU 90 - HN ILE 48 18.56 +/- 5.03 1.652% * 0.4585% (0.53 0.02 0.02) = 0.030% HB3 LEU 67 - HZ2 TRP 51 12.58 +/- 2.86 8.434% * 0.0732% (0.08 0.02 0.02) = 0.025% QB ALA 70 - HN ILE 48 12.71 +/- 2.09 2.722% * 0.1725% (0.20 0.02 0.02) = 0.019% HG LEU 90 - HZ2 TRP 51 16.42 +/- 6.14 7.861% * 0.0531% (0.06 0.02 0.02) = 0.017% HD3 LYS+ 113 - HN ILE 48 18.09 +/- 4.01 1.376% * 0.1940% (0.22 0.02 0.02) = 0.011% HB3 LYS+ 60 - HZ2 TRP 51 12.83 +/- 3.77 5.331% * 0.0452% (0.05 0.02 0.02) = 0.010% HD3 LYS+ 113 - HZ2 TRP 51 12.96 +/- 5.91 8.146% * 0.0225% (0.03 0.02 0.02) = 0.007% HG LEU 74 - HZ2 TRP 51 13.38 +/- 3.24 2.326% * 0.0300% (0.03 0.02 0.02) = 0.003% QB ALA 70 - HZ2 TRP 51 15.63 +/- 2.90 1.558% * 0.0200% (0.02 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 4 structures by 0.70 A, kept. Peak 951 (8.23, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.938, support = 5.74, residual support = 53.2: * HN SER 49 - HN ILE 48 2.84 +/- 0.39 41.640% * 71.2631% (0.94 5.85 54.28) = 97.434% kept HN LEU 67 - HN ILE 48 8.12 +/- 2.11 3.144% * 19.0759% (0.73 2.04 16.13) = 1.969% kept HN GLY 58 - HN ILE 48 9.78 +/- 2.30 1.421% * 8.0680% (0.83 0.75 0.02) = 0.376% kept HN GLY 58 - HZ2 TRP 51 9.73 +/- 4.09 14.454% * 0.3239% (0.10 0.26 0.34) = 0.154% kept HN GLU- 45 - HN ILE 48 5.07 +/- 0.87 9.899% * 0.1458% (0.57 0.02 0.80) = 0.047% HN LEU 67 - HZ2 TRP 51 13.98 +/- 3.00 5.224% * 0.0216% (0.08 0.02 0.02) = 0.004% HN MET 118 - HZ2 TRP 51 12.89 +/- 5.73 3.857% * 0.0228% (0.09 0.02 0.02) = 0.003% HN SER 49 - HZ2 TRP 51 9.97 +/- 1.60 2.291% * 0.0282% (0.11 0.02 0.02) = 0.002% HN MET 118 - HN ILE 48 18.00 +/- 3.96 0.269% * 0.1968% (0.76 0.02 0.02) = 0.002% HN ASP- 115 - HZ2 TRP 51 9.88 +/- 6.12 10.797% * 0.0046% (0.02 0.02 0.02) = 0.002% HN VAL 94 - HN ILE 48 18.35 +/- 2.84 0.213% * 0.2151% (0.83 0.02 0.02) = 0.002% HN VAL 105 - HN ILE 48 17.99 +/- 2.24 0.189% * 0.2063% (0.80 0.02 0.02) = 0.001% HN LYS+ 81 - HN ILE 48 23.02 +/- 3.47 0.124% * 0.1870% (0.73 0.02 0.02) = 0.001% HN ASP- 115 - HN ILE 48 15.82 +/- 4.16 0.531% * 0.0397% (0.15 0.02 0.02) = 0.001% HN LYS+ 117 - HN ILE 48 17.08 +/- 3.83 0.365% * 0.0510% (0.20 0.02 0.02) = 0.001% HN LYS+ 117 - HZ2 TRP 51 11.84 +/- 5.14 2.986% * 0.0059% (0.02 0.02 0.02) = 0.001% HN VAL 105 - HZ2 TRP 51 15.37 +/- 4.68 0.708% * 0.0239% (0.09 0.02 0.02) = 0.001% HN GLU- 45 - HZ2 TRP 51 12.80 +/- 2.61 0.952% * 0.0169% (0.07 0.02 0.02) = 0.001% HN THR 106 - HN ILE 48 20.76 +/- 2.72 0.147% * 0.0510% (0.20 0.02 0.02) = 0.000% HN VAL 94 - HZ2 TRP 51 18.76 +/- 3.87 0.239% * 0.0249% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 20.37 +/- 3.84 0.228% * 0.0216% (0.08 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 17.63 +/- 4.53 0.321% * 0.0059% (0.02 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.71, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.972, support = 6.95, residual support = 150.8: * QG2 ILE 48 - HN ILE 48 2.75 +/- 0.73 46.107% * 89.8381% (0.98 7.05 152.94) = 98.485% kept HG LEU 67 - HN ILE 48 7.12 +/- 2.02 8.929% * 5.7655% (0.61 0.73 16.13) = 1.224% kept QD1 ILE 68 - HN ILE 48 8.03 +/- 1.92 3.281% * 1.8232% (0.61 0.23 0.02) = 0.142% kept HG3 LYS+ 66 - HN ILE 48 10.08 +/- 2.35 3.930% * 0.8358% (0.28 0.23 0.02) = 0.078% HG LEU 74 - HN ILE 48 13.00 +/- 2.94 1.240% * 0.8197% (0.15 0.43 0.02) = 0.024% HG2 PRO 59 - HN ILE 48 9.70 +/- 2.30 3.723% * 0.1681% (0.65 0.02 0.02) = 0.015% QG2 VAL 40 - HN ILE 48 10.11 +/- 1.66 1.739% * 0.2171% (0.83 0.02 0.02) = 0.009% QG2 ILE 101 - HN ILE 48 12.67 +/- 2.76 1.096% * 0.2399% (0.92 0.02 0.02) = 0.006% QG2 ILE 48 - HZ2 TRP 51 8.85 +/- 2.40 6.557% * 0.0295% (0.11 0.02 2.17) = 0.005% QD1 ILE 19 - HN ILE 48 9.21 +/- 2.26 3.062% * 0.0514% (0.20 0.02 0.02) = 0.004% HG12 ILE 19 - HN ILE 48 10.66 +/- 2.98 2.752% * 0.0352% (0.14 0.02 0.02) = 0.002% HG2 PRO 59 - HZ2 TRP 51 11.81 +/- 3.90 3.044% * 0.0195% (0.07 0.02 0.02) = 0.001% HG LEU 67 - HZ2 TRP 51 13.37 +/- 3.43 2.835% * 0.0182% (0.07 0.02 0.02) = 0.001% QG2 VAL 94 - HN ILE 48 13.20 +/- 2.24 0.721% * 0.0401% (0.15 0.02 0.02) = 0.001% QD1 ILE 68 - HZ2 TRP 51 10.88 +/- 2.38 1.561% * 0.0182% (0.07 0.02 0.02) = 0.001% QG2 ILE 101 - HZ2 TRP 51 11.66 +/- 2.10 0.959% * 0.0278% (0.11 0.02 0.02) = 0.001% QG2 VAL 40 - HZ2 TRP 51 15.05 +/- 2.91 0.693% * 0.0251% (0.10 0.02 0.02) = 0.000% QD1 ILE 19 - HZ2 TRP 51 11.93 +/- 2.25 2.307% * 0.0060% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 66 - HZ2 TRP 51 15.07 +/- 4.06 1.416% * 0.0084% (0.03 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 13.41 +/- 2.59 2.357% * 0.0041% (0.02 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 13.82 +/- 3.12 0.837% * 0.0046% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 13.38 +/- 3.24 0.852% * 0.0044% (0.02 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.41, 7.30, 114.60 ppm): 14 chemical-shift based assignments, quality = 0.136, support = 6.56, residual support = 150.3: * O HA ILE 48 - HN ILE 48 2.71 +/- 0.14 63.978% * 83.7982% (0.14 10.0 6.66 152.94) = 97.857% kept HA VAL 62 - HN ILE 48 7.14 +/- 1.97 8.636% * 11.4398% (0.20 1.0 1.87 23.53) = 1.803% kept HB3 TRP 51 - HZ2 TRP 51 6.30 +/- 0.15 5.267% * 2.9479% (0.07 1.0 1.45 64.39) = 0.283% kept HB3 TRP 51 - HN ILE 48 8.36 +/- 2.27 4.834% * 0.3506% (0.57 1.0 0.02 2.17) = 0.031% HB2 SER 69 - HN ILE 48 12.28 +/- 2.82 2.219% * 0.3258% (0.53 1.0 0.02 0.02) = 0.013% HA THR 39 - HN ILE 48 12.65 +/- 1.39 0.738% * 0.4496% (0.73 1.0 0.02 0.02) = 0.006% HA ASN 89 - HN ILE 48 15.97 +/- 2.44 0.432% * 0.2136% (0.34 1.0 0.02 0.02) = 0.002% HA VAL 62 - HZ2 TRP 51 12.90 +/- 3.63 5.787% * 0.0142% (0.02 1.0 0.02 0.02) = 0.001% HA ILE 48 - HZ2 TRP 51 9.58 +/- 2.94 5.088% * 0.0097% (0.02 1.0 0.02 2.17) = 0.001% HA ASN 89 - HZ2 TRP 51 13.58 +/- 4.83 1.994% * 0.0247% (0.04 1.0 0.02 0.02) = 0.001% HB THR 79 - HN ILE 48 23.63 +/- 3.47 0.126% * 0.3014% (0.49 1.0 0.02 0.02) = 0.001% HB2 SER 69 - HZ2 TRP 51 16.84 +/- 3.58 0.512% * 0.0377% (0.06 1.0 0.02 0.02) = 0.000% HA THR 39 - HZ2 TRP 51 19.46 +/- 2.44 0.204% * 0.0520% (0.08 1.0 0.02 0.02) = 0.000% HB THR 79 - HZ2 TRP 51 21.40 +/- 3.65 0.186% * 0.0349% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 954 (2.13, 7.30, 114.60 ppm): 18 chemical-shift based assignments, quality = 0.983, support = 5.51, residual support = 27.4: * HB VAL 47 - HN ILE 48 3.32 +/- 0.73 37.872% * 88.7373% (0.99 5.63 28.02) = 97.712% kept HB2 ASP- 28 - HN ILE 48 9.80 +/- 2.32 9.010% * 5.1303% (0.99 0.33 0.02) = 1.344% kept HG3 GLU- 56 - HN ILE 48 10.97 +/- 3.40 5.706% * 4.6307% (0.31 0.94 0.51) = 0.768% kept HA1 GLY 58 - HZ2 TRP 51 9.10 +/- 4.19 10.940% * 0.3673% (0.03 0.87 0.34) = 0.117% kept HA1 GLY 58 - HN ILE 48 8.74 +/- 2.32 8.304% * 0.0728% (0.23 0.02 0.02) = 0.018% HG3 GLN 102 - HZ2 TRP 51 10.65 +/- 5.40 12.643% * 0.0330% (0.10 0.02 0.02) = 0.012% HB3 LEU 43 - HN ILE 48 7.72 +/- 1.62 4.131% * 0.0885% (0.28 0.02 0.02) = 0.011% HG3 GLN 102 - HN ILE 48 14.30 +/- 2.87 0.774% * 0.2855% (0.90 0.02 0.02) = 0.006% HB3 GLU- 75 - HN ILE 48 16.09 +/- 3.16 0.606% * 0.2529% (0.79 0.02 0.02) = 0.004% HB2 ASP- 28 - HZ2 TRP 51 10.05 +/- 2.04 2.575% * 0.0365% (0.11 0.02 0.02) = 0.003% HB VAL 47 - HZ2 TRP 51 11.19 +/- 2.41 1.481% * 0.0365% (0.11 0.02 4.69) = 0.002% HB3 LYS+ 78 - HN ILE 48 22.23 +/- 3.80 0.196% * 0.2059% (0.65 0.02 0.02) = 0.001% HG3 GLU- 56 - HZ2 TRP 51 10.81 +/- 3.19 1.973% * 0.0114% (0.04 0.02 0.02) = 0.001% HB3 GLU- 75 - HZ2 TRP 51 16.21 +/- 2.68 0.602% * 0.0293% (0.09 0.02 0.02) = 0.001% HG2 PRO 104 - HN ILE 48 16.89 +/- 2.40 0.378% * 0.0431% (0.14 0.02 0.02) = 0.000% HB3 LEU 43 - HZ2 TRP 51 13.63 +/- 3.27 1.073% * 0.0102% (0.03 0.02 0.02) = 0.000% HG2 PRO 104 - HZ2 TRP 51 14.94 +/- 4.71 1.455% * 0.0050% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 78 - HZ2 TRP 51 20.81 +/- 3.60 0.281% * 0.0238% (0.07 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 955 (3.84, 7.30, 114.60 ppm): 18 chemical-shift based assignments, quality = 0.523, support = 6.51, residual support = 148.3: O HA ILE 48 - HN ILE 48 2.71 +/- 0.14 50.622% * 91.3262% (0.52 10.0 6.66 152.94) = 96.952% kept HA LYS+ 44 - HN ILE 48 5.13 +/- 1.67 18.272% * 7.9271% (0.55 1.0 1.66 0.61) = 3.038% kept HD3 PRO 116 - HZ2 TRP 51 10.67 +/- 5.97 11.083% * 0.0062% (0.04 1.0 0.02 0.02) = 0.001% HD3 PRO 86 - HZ2 TRP 51 13.14 +/- 5.15 3.044% * 0.0187% (0.11 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ILE 48 15.97 +/- 2.44 0.341% * 0.1555% (0.89 1.0 0.02 0.02) = 0.001% HA ILE 48 - HZ2 TRP 51 9.58 +/- 2.94 4.585% * 0.0106% (0.06 1.0 0.02 2.17) = 0.001% HD3 PRO 86 - HN ILE 48 17.00 +/- 2.59 0.282% * 0.1612% (0.92 1.0 0.02 0.02) = 0.001% HD3 PRO 116 - HN ILE 48 16.00 +/- 4.25 0.820% * 0.0539% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 87 - HN ILE 48 17.36 +/- 4.88 0.538% * 0.0718% (0.41 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN ILE 48 16.16 +/- 2.95 0.346% * 0.0919% (0.53 1.0 0.02 0.02) = 0.001% HA VAL 87 - HZ2 TRP 51 13.14 +/- 5.58 3.472% * 0.0083% (0.05 1.0 0.02 0.02) = 0.001% HA ASN 89 - HZ2 TRP 51 13.58 +/- 4.83 1.602% * 0.0180% (0.10 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HZ2 TRP 51 13.12 +/- 4.72 1.860% * 0.0106% (0.06 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HN ILE 48 20.68 +/- 3.86 0.188% * 0.0850% (0.49 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HZ2 TRP 51 12.39 +/- 2.65 1.014% * 0.0111% (0.06 1.0 0.02 0.02) = 0.000% HB2 SER 85 - HN ILE 48 17.62 +/- 3.42 0.280% * 0.0306% (0.17 1.0 0.02 0.02) = 0.000% HB2 SER 85 - HZ2 TRP 51 14.31 +/- 5.38 1.345% * 0.0035% (0.02 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HZ2 TRP 51 20.04 +/- 5.14 0.304% * 0.0098% (0.06 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA GLU- 45 - HN ILE 48 Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 956 (0.87, 7.30, 114.60 ppm): 30 chemical-shift based assignments, quality = 0.62, support = 4.79, residual support = 27.8: * QG2 VAL 47 - HN ILE 48 3.87 +/- 0.45 18.271% * 69.7073% (0.87 4.40 28.02) = 63.308% kept QG1 VAL 47 - HN ILE 48 2.89 +/- 0.85 34.304% * 20.5661% (0.20 5.69 28.02) = 35.067% kept QD1 LEU 67 - HN ILE 48 5.96 +/- 1.94 10.745% * 2.0608% (0.15 0.73 16.13) = 1.101% kept QG2 VAL 47 - HZ2 TRP 51 9.67 +/- 2.33 4.991% * 1.0485% (0.10 0.57 4.69) = 0.260% kept HG LEU 74 - HN ILE 48 13.00 +/- 2.94 0.702% * 3.7977% (0.49 0.43 0.02) = 0.133% kept QG2 ILE 100 - HN ILE 48 10.45 +/- 2.76 2.884% * 0.3050% (0.83 0.02 0.02) = 0.044% QG1 VAL 40 - HN ILE 48 10.70 +/- 1.72 1.467% * 0.3371% (0.92 0.02 0.02) = 0.025% QD1 LEU 90 - HN ILE 48 15.07 +/- 4.00 1.061% * 0.2924% (0.80 0.02 0.02) = 0.015% QG2 ILE 100 - HZ2 TRP 51 10.07 +/- 2.47 4.676% * 0.0353% (0.10 0.02 0.02) = 0.008% QG2 VAL 122 - HN ILE 48 19.13 +/- 4.66 0.379% * 0.3644% (1.00 0.02 0.02) = 0.007% QG1 VAL 122 - HN ILE 48 19.18 +/- 4.96 0.497% * 0.2652% (0.73 0.02 0.02) = 0.007% HB ILE 101 - HN ILE 48 15.10 +/- 3.08 0.440% * 0.1501% (0.41 0.02 0.02) = 0.003% QG2 VAL 125 - HN ILE 48 22.36 +/- 6.25 0.195% * 0.3275% (0.90 0.02 0.02) = 0.003% QD1 LEU 90 - HZ2 TRP 51 13.54 +/- 4.64 1.695% * 0.0338% (0.09 0.02 0.02) = 0.003% QG1 VAL 80 - HN ILE 48 18.99 +/- 3.23 0.198% * 0.2068% (0.57 0.02 0.02) = 0.002% HG3 LYS+ 117 - HN ILE 48 18.42 +/- 5.20 0.344% * 0.1015% (0.28 0.02 0.02) = 0.002% HG2 LYS+ 117 - HN ILE 48 18.33 +/- 5.38 0.472% * 0.0640% (0.17 0.02 0.02) = 0.002% QD1 LEU 67 - HZ2 TRP 51 11.30 +/- 2.86 4.317% * 0.0065% (0.02 0.02 0.02) = 0.001% QG2 VAL 105 - HN ILE 48 15.43 +/- 2.66 0.333% * 0.0813% (0.22 0.02 0.02) = 0.001% QG2 VAL 122 - HZ2 TRP 51 16.24 +/- 5.37 0.610% * 0.0422% (0.12 0.02 0.02) = 0.001% QG1 VAL 47 - HZ2 TRP 51 8.97 +/- 2.27 2.809% * 0.0084% (0.02 0.02 4.69) = 0.001% HG3 LYS+ 117 - HZ2 TRP 51 13.43 +/- 5.97 1.958% * 0.0118% (0.03 0.02 0.02) = 0.001% HG LEU 74 - HZ2 TRP 51 13.38 +/- 3.24 0.900% * 0.0205% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 117 - HZ2 TRP 51 13.19 +/- 5.96 2.430% * 0.0074% (0.02 0.02 0.02) = 0.001% QG2 VAL 125 - HZ2 TRP 51 20.35 +/- 5.98 0.470% * 0.0379% (0.10 0.02 0.02) = 0.001% QG1 VAL 122 - HZ2 TRP 51 16.54 +/- 5.31 0.506% * 0.0307% (0.08 0.02 0.02) = 0.001% QG1 VAL 40 - HZ2 TRP 51 15.40 +/- 2.57 0.278% * 0.0390% (0.11 0.02 0.02) = 0.001% QG2 VAL 105 - HZ2 TRP 51 13.05 +/- 4.51 1.113% * 0.0094% (0.03 0.02 0.02) = 0.001% QG1 VAL 80 - HZ2 TRP 51 17.03 +/- 3.97 0.410% * 0.0239% (0.07 0.02 0.02) = 0.000% HB ILE 101 - HZ2 TRP 51 13.47 +/- 2.94 0.548% * 0.0174% (0.05 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.36, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 959 (2.42, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (2.89, 7.63, 113.99 ppm): 3 chemical-shift based assignments, quality = 0.635, support = 2.8, residual support = 24.1: HA1 GLY 58 - HD21 ASN 57 3.65 +/- 0.20 86.142% * 98.8415% (0.63 2.80 24.11) = 99.965% kept HE3 LYS+ 60 - HD21 ASN 57 10.07 +/- 2.53 12.911% * 0.1552% (0.14 0.02 0.02) = 0.024% HB2 HIS+ 98 - HD21 ASN 57 18.98 +/- 3.27 0.948% * 1.0033% (0.90 0.02 0.02) = 0.011% Reference assignment not found: HB3 ASN 57 - HD21 ASN 57 Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 961 (6.96, 7.62, 113.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.0, residual support = 6.19: * O T HD22 ASN 57 - HD21 ASN 57 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.0 10.00 1.00 6.19) = 100.000% kept Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 962 (7.62, 7.62, 113.99 ppm): 1 diagonal assignment: * HD21 ASN 57 - HD21 ASN 57 (1.00) kept Peak 964 (2.90, 6.97, 113.99 ppm): 4 chemical-shift based assignments, quality = 0.635, support = 2.8, residual support = 24.1: HA1 GLY 58 - HD22 ASN 57 4.23 +/- 0.42 83.085% * 98.4245% (0.64 2.80 24.11) = 99.919% kept HE3 LYS+ 60 - HD22 ASN 57 10.29 +/- 2.64 14.185% * 0.3485% (0.31 0.02 0.02) = 0.060% HB2 HIS+ 98 - HD22 ASN 57 19.14 +/- 3.20 1.442% * 0.9430% (0.85 0.02 0.02) = 0.017% HG3 MET 97 - HD22 ASN 57 19.84 +/- 3.41 1.288% * 0.2840% (0.26 0.02 0.02) = 0.004% Reference assignment not found: HB3 ASN 57 - HD22 ASN 57 Distance limit 4.75 A violated in 0 structures by 0.04 A, kept. Peak 965 (7.62, 6.97, 113.99 ppm): 2 chemical-shift based assignments, quality = 0.997, support = 1.0, residual support = 6.19: * O T HD21 ASN 57 - HD22 ASN 57 1.73 +/- 0.00 99.460% * 99.9273% (1.00 10.0 10.00 1.00 6.19) = 100.000% kept HN ASP- 25 - HD22 ASN 57 13.77 +/- 4.28 0.540% * 0.0727% (0.73 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 966 (6.97, 6.97, 113.99 ppm): 1 diagonal assignment: * HD22 ASN 57 - HD22 ASN 57 (1.00) kept Peak 972 (8.27, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 973 (4.32, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 974 (7.61, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 975 (3.65, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 976 (7.58, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 977 (4.78, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 978 (6.89, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 979 (2.75, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 980 (6.89, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 981 (7.58, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 982 (2.79, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.77, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 984 (4.65, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 985 (4.90, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 989 (6.87, 7.64, 112.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 990 (7.65, 7.64, 112.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 991 (0.81, 7.64, 112.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 992 (2.79, 7.57, 112.23 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 2.52, residual support = 10.5: O HB2 ASN 119 - HD22 ASN 119 3.33 +/- 0.41 76.891% * 99.5091% (0.92 10.0 2.52 10.47) = 99.978% kept HE3 LYS+ 32 - HD22 ASN 119 21.28 +/- 7.66 16.765% * 0.0654% (0.61 1.0 0.02 0.02) = 0.014% HB3 ASN 89 - HD22 ASN 119 13.93 +/- 4.24 3.166% * 0.1076% (1.00 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HD22 ASN 119 20.56 +/- 6.61 1.018% * 0.0959% (0.89 1.0 0.02 0.02) = 0.001% HA2 GLY 58 - HD22 ASN 119 20.99 +/- 6.60 0.816% * 0.0783% (0.73 1.0 0.02 0.02) = 0.001% HB3 ASN 57 - HD22 ASN 119 22.97 +/- 6.56 0.498% * 0.0995% (0.92 1.0 0.02 0.02) = 0.001% HE3 LYS+ 111 - HD22 ASN 119 18.65 +/- 3.89 0.846% * 0.0443% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 993 (6.88, 7.57, 112.23 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 2.39, residual support = 10.5: O HD21 ASN 119 - HD22 ASN 119 1.73 +/- 0.00 99.337% * 99.8784% (1.00 10.0 2.39 10.47) = 99.999% kept QD PHE 21 - HD22 ASN 119 15.18 +/- 3.92 0.488% * 0.0966% (0.96 1.0 0.02 0.02) = 0.000% HZ PHE 21 - HD22 ASN 119 17.76 +/- 4.15 0.175% * 0.0250% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 994 (7.57, 7.57, 112.23 ppm): 1 diagonal assignment: HD22 ASN 119 - HD22 ASN 119 (1.00) kept Peak 995 (4.68, 7.57, 112.23 ppm): 6 chemical-shift based assignments, quality = 0.886, support = 1.01, residual support = 8.94: HA ASN 119 - HD22 ASN 119 4.31 +/- 0.70 55.077% * 71.1398% (1.00 0.99 10.47) = 84.823% kept HA LYS+ 120 - HD22 ASN 119 6.12 +/- 1.47 31.232% * 21.5707% (0.25 1.20 0.39) = 14.584% kept HA ASN 89 - HD22 ASN 119 14.23 +/- 4.31 3.842% * 4.3745% (0.36 0.17 0.02) = 0.364% kept HA TYR 83 - HD22 ASN 119 14.37 +/- 5.67 8.233% * 1.1015% (0.76 0.02 0.02) = 0.196% kept HA THR 61 - HD22 ASN 119 22.57 +/- 5.76 0.834% * 1.4127% (0.98 0.02 0.02) = 0.026% HA ASP- 36 - HD22 ASN 119 24.88 +/- 7.46 0.783% * 0.4007% (0.28 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (7.59, 8.15, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.96, support = 4.18, residual support = 13.1: * T HN LYS+ 78 - HN SER 77 3.04 +/- 0.37 92.812% * 99.8868% (0.96 10.00 4.18 13.07) = 99.997% kept HD22 ASN 119 - HN SER 77 17.13 +/- 6.69 4.330% * 0.0353% (0.34 1.00 0.02 0.02) = 0.002% HN VAL 65 - HN SER 77 20.98 +/- 5.92 2.325% * 0.0353% (0.34 1.00 0.02 0.02) = 0.001% HN ASP- 25 - HN SER 77 19.33 +/- 3.13 0.533% * 0.0426% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 997 (8.15, 8.15, 110.39 ppm): 1 diagonal assignment: * HN SER 77 - HN SER 77 (0.96) kept Peak 998 (4.49, 8.15, 110.39 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 2.22, residual support = 4.4: * O HA SER 77 - HN SER 77 2.45 +/- 0.23 63.745% * 63.2299% (0.86 10.0 2.47 5.27) = 83.055% kept O HA ASN 76 - HN SER 77 3.55 +/- 0.12 22.554% * 36.4467% (1.00 10.0 1.00 0.17) = 16.938% kept HA ILE 101 - HN SER 77 8.44 +/- 2.21 4.293% * 0.0144% (0.20 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN SER 77 8.98 +/- 0.97 1.541% * 0.0353% (0.48 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN SER 77 17.13 +/- 4.16 1.648% * 0.0249% (0.34 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN SER 77 12.21 +/- 2.29 0.862% * 0.0450% (0.61 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN SER 77 10.02 +/- 2.43 1.887% * 0.0162% (0.22 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN SER 77 12.10 +/- 2.92 1.091% * 0.0274% (0.37 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN SER 77 13.45 +/- 3.52 1.331% * 0.0203% (0.28 1.0 0.02 0.02) = 0.001% HA CYS 123 - HN SER 77 19.42 +/- 8.00 0.366% * 0.0690% (0.94 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HN SER 77 23.66 +/- 5.26 0.447% * 0.0355% (0.48 1.0 0.02 0.02) = 0.000% HB THR 46 - HN SER 77 20.17 +/- 4.73 0.237% * 0.0355% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 999 (2.83, 8.15, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.754, support = 0.02, residual support = 0.02: HB3 ASN 119 - HN SER 77 16.77 +/- 7.20 35.188% * 40.7401% (0.89 0.02 0.02) = 53.738% kept HA1 GLY 58 - HN SER 77 22.17 +/- 4.34 19.872% * 37.2835% (0.82 0.02 0.02) = 27.773% kept HE3 LYS+ 111 - HN SER 77 19.81 +/- 5.12 22.371% * 14.0208% (0.31 0.02 0.02) = 11.758% kept HE3 LYS+ 32 - HN SER 77 19.20 +/- 3.19 22.569% * 7.9556% (0.17 0.02 0.02) = 6.730% kept Distance limit 4.76 A violated in 18 structures by 7.94 A, eliminated. Peak unassigned. Peak 1000 (3.86, 8.15, 110.39 ppm): 11 chemical-shift based assignments, quality = 0.139, support = 2.26, residual support = 5.26: * O HB3 SER 77 - HN SER 77 3.07 +/- 0.47 73.817% * 95.2655% (0.14 10.0 2.26 5.27) = 99.824% kept HD2 PRO 86 - HN SER 77 12.00 +/- 3.06 7.043% * 0.2795% (0.41 1.0 0.02 0.02) = 0.028% HB3 SER 88 - HN SER 77 14.74 +/- 2.92 2.911% * 0.6739% (0.99 1.0 0.02 0.02) = 0.028% HA ASN 89 - HN SER 77 12.21 +/- 2.29 2.979% * 0.6176% (0.90 1.0 0.02 0.02) = 0.026% HB2 SER 85 - HN SER 77 11.88 +/- 2.10 3.193% * 0.5680% (0.83 1.0 0.02 0.02) = 0.026% HA VAL 87 - HN SER 77 15.01 +/- 3.55 2.564% * 0.6785% (0.99 1.0 0.02 0.02) = 0.025% HD3 PRO 86 - HN SER 77 12.42 +/- 2.90 3.659% * 0.4671% (0.68 1.0 0.02 0.02) = 0.024% HD2 PRO 116 - HN SER 77 15.44 +/- 4.26 2.269% * 0.3310% (0.48 1.0 0.02 0.02) = 0.011% HA LYS+ 44 - HN SER 77 18.54 +/- 3.48 0.663% * 0.4333% (0.63 1.0 0.02 0.02) = 0.004% HA VAL 125 - HN SER 77 22.75 +/- 8.44 0.425% * 0.3850% (0.56 1.0 0.02 0.02) = 0.002% HA ILE 48 - HN SER 77 20.19 +/- 3.77 0.478% * 0.3007% (0.44 1.0 0.02 0.02) = 0.002% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1001 (4.10, 8.15, 110.39 ppm): 8 chemical-shift based assignments, quality = 0.811, support = 0.02, residual support = 0.02: HA ASN 89 - HN SER 77 12.21 +/- 2.29 19.839% * 19.2073% (0.99 0.02 0.02) = 27.998% kept HA VAL 105 - HN SER 77 12.14 +/- 3.78 21.160% * 16.7300% (0.86 0.02 0.02) = 26.011% kept HA ALA 70 - HN SER 77 15.89 +/- 2.75 11.979% * 19.2440% (0.99 0.02 0.02) = 16.938% kept HB THR 106 - HN SER 77 13.58 +/- 4.32 17.061% * 7.2386% (0.37 0.02 0.02) = 9.075% kept HA LYS+ 44 - HN SER 77 18.54 +/- 3.48 8.433% * 13.2810% (0.69 0.02 0.02) = 8.230% kept HA THR 46 - HN SER 77 21.31 +/- 4.37 5.268% * 11.6981% (0.60 0.02 0.02) = 4.528% kept HA ARG+ 53 - HN SER 77 24.13 +/- 6.63 10.362% * 5.3625% (0.28 0.02 0.02) = 4.083% kept HA LYS+ 63 - HN SER 77 23.71 +/- 5.49 5.897% * 7.2386% (0.37 0.02 0.02) = 3.136% kept Distance limit 5.11 A violated in 16 structures by 3.67 A, eliminated. Peak unassigned. Peak 1002 (2.38, 8.15, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 2.53, residual support = 13.1: * HB2 LYS+ 78 - HN SER 77 4.93 +/- 0.48 81.866% * 98.6334% (0.94 2.53 13.07) = 99.927% kept HB3 ASP- 28 - HN SER 77 15.26 +/- 2.86 4.268% * 0.6302% (0.76 0.02 0.02) = 0.033% HB2 CYS 121 - HN SER 77 18.33 +/- 7.76 12.150% * 0.1836% (0.22 0.02 0.02) = 0.028% HA1 GLY 58 - HN SER 77 22.17 +/- 4.34 1.717% * 0.5529% (0.67 0.02 0.02) = 0.012% Distance limit 5.47 A violated in 0 structures by 0.04 A, kept. Peak 1003 (2.17, 8.15, 110.39 ppm): 9 chemical-shift based assignments, quality = 0.492, support = 2.28, residual support = 11.3: * HB3 LYS+ 78 - HN SER 77 5.56 +/- 0.79 25.534% * 82.6738% (0.48 2.61 13.07) = 86.095% kept HB3 GLU- 75 - HN SER 77 4.95 +/- 0.79 34.667% * 7.1936% (0.46 0.24 0.02) = 10.171% kept HB2 ASP- 82 - HN SER 77 8.46 +/- 1.81 11.380% * 6.2110% (0.76 0.13 0.02) = 2.883% kept HB3 PRO 104 - HN SER 77 10.87 +/- 3.57 11.106% * 0.7361% (0.56 0.02 0.02) = 0.333% kept HG2 PRO 104 - HN SER 77 11.10 +/- 2.85 4.300% * 1.2886% (0.99 0.02 0.02) = 0.226% kept HG2 GLN 102 - HN SER 77 12.32 +/- 2.80 4.538% * 1.0411% (0.80 0.02 0.02) = 0.193% kept HG3 GLN 102 - HN SER 77 12.31 +/- 3.02 5.349% * 0.3242% (0.25 0.02 0.02) = 0.071% HG2 MET 126 - HN SER 77 23.82 +/- 9.20 2.190% * 0.1760% (0.13 0.02 0.02) = 0.016% HA1 GLY 58 - HN SER 77 22.17 +/- 4.34 0.937% * 0.3557% (0.27 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1004 (6.64, 7.37, 110.14 ppm): 1 chemical-shift based assignment, quality = 0.96, support = 1.2, residual support = 30.7: * O HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.96 10.0 1.20 30.72) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1005 (2.23, 7.37, 110.14 ppm): 12 chemical-shift based assignments, quality = 0.733, support = 0.835, residual support = 2.39: HG3 GLU- 18 - HE22 GLN 102 8.54 +/- 5.40 25.749% * 19.0705% (0.64 0.74 2.85) = 37.735% kept HG3 GLU- 75 - HE22 GLN 102 12.00 +/- 3.59 9.394% * 45.8570% (0.99 1.16 2.95) = 33.104% kept HG3 MET 118 - HE22 GLN 102 12.50 +/- 5.13 15.340% * 10.1424% (0.80 0.32 0.02) = 11.956% kept HG3 MET 126 - HE22 GLN 102 19.93 +/- 8.29 9.539% * 15.0943% (0.37 1.01 3.01) = 11.065% kept HA1 GLY 58 - HE22 GLN 102 16.34 +/- 5.49 10.218% * 6.5939% (0.38 0.43 0.02) = 5.178% kept HG3 GLU- 109 - HE22 GLN 102 13.28 +/- 4.43 11.764% * 0.3566% (0.45 0.02 0.02) = 0.322% kept HG2 GLU- 56 - HE22 GLN 102 18.91 +/- 6.19 3.319% * 0.7133% (0.89 0.02 0.02) = 0.182% kept HB2 GLU- 50 - HE22 GLN 102 14.67 +/- 4.76 3.994% * 0.4503% (0.56 0.02 0.02) = 0.138% kept HB VAL 80 - HE22 GLN 102 13.54 +/- 3.54 3.600% * 0.4184% (0.52 0.02 0.02) = 0.116% kept HG3 GLU- 107 - HE22 GLN 102 13.15 +/- 3.34 2.524% * 0.4824% (0.60 0.02 0.02) = 0.094% HB3 PRO 52 - HE22 GLN 102 18.40 +/- 5.60 1.568% * 0.7133% (0.89 0.02 0.02) = 0.086% HG3 GLU- 54 - HE22 GLN 102 17.59 +/- 7.11 2.991% * 0.1076% (0.13 0.02 0.02) = 0.025% Distance limit 5.30 A violated in 1 structures by 0.10 A, kept. Peak 1006 (2.08, 7.37, 110.14 ppm): 12 chemical-shift based assignments, quality = 0.951, support = 2.29, residual support = 2.68: HB3 GLU- 75 - HE22 GLN 102 11.17 +/- 2.82 12.697% * 86.0521% (0.98 2.51 2.95) = 90.655% kept HB VAL 125 - HE22 GLN 102 20.59 +/- 6.19 7.079% * 7.2569% (0.89 0.23 0.02) = 4.262% kept HA1 GLY 58 - HE22 GLN 102 16.34 +/- 5.49 9.982% * 2.5324% (0.17 0.43 0.02) = 2.097% kept HD3 LYS+ 110 - HE22 GLN 102 12.31 +/- 3.79 11.345% * 0.6931% (0.99 0.02 0.02) = 0.652% kept HB VAL 87 - HE22 GLN 102 10.07 +/- 3.71 16.072% * 0.4524% (0.64 0.02 0.02) = 0.603% kept HB2 LYS+ 110 - HE22 GLN 102 11.80 +/- 3.53 10.463% * 0.6749% (0.96 0.02 0.02) = 0.586% kept HB3 LYS+ 120 - HE22 GLN 102 13.77 +/- 3.84 7.917% * 0.6066% (0.86 0.02 0.18) = 0.398% kept HB2 LEU 43 - HE22 GLN 102 12.94 +/- 2.81 6.886% * 0.6455% (0.92 0.02 0.02) = 0.369% kept HG3 ARG+ 53 - HE22 GLN 102 16.96 +/- 6.20 5.910% * 0.3679% (0.52 0.02 0.02) = 0.180% kept HB VAL 65 - HE22 GLN 102 18.49 +/- 2.58 2.304% * 0.4241% (0.60 0.02 0.02) = 0.081% HB3 LEU 43 - HE22 GLN 102 13.96 +/- 2.97 5.497% * 0.1557% (0.22 0.02 0.02) = 0.071% HG3 GLU- 56 - HE22 GLN 102 18.45 +/- 5.98 3.848% * 0.1384% (0.20 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 8 structures by 1.09 A, kept. Peak 1007 (7.36, 7.37, 110.14 ppm): 1 diagonal assignment: * HE22 GLN 102 - HE22 GLN 102 (0.99) kept Peak 1008 (1.71, 7.37, 110.14 ppm): 2 chemical-shift based assignments, quality = 0.712, support = 0.02, residual support = 0.02: HB ILE 48 - HE22 GLN 102 14.49 +/- 3.64 48.676% * 67.8452% (0.86 0.02 0.02) = 66.679% kept HB3 GLU- 50 - HE22 GLN 102 14.21 +/- 5.55 51.324% * 32.1548% (0.41 0.02 0.02) = 33.321% kept Distance limit 5.50 A violated in 18 structures by 6.21 A, eliminated. Peak unassigned. Peak 1009 (8.32, 8.32, 110.11 ppm): 1 diagonal assignment: HN GLY 114 - HN GLY 114 (0.96) kept Peak 1010 (4.25, 8.32, 110.11 ppm): 16 chemical-shift based assignments, quality = 0.995, support = 0.995, residual support = 0.976: O HA2 GLY 114 - HN GLY 114 2.69 +/- 0.23 57.760% * 89.6575% (1.00 10.0 1.00 0.98) = 99.033% kept HA ARG+ 84 - HN GLY 114 10.89 +/- 4.20 14.334% * 1.9315% (0.53 1.0 0.41 0.02) = 0.529% kept HA ASN 89 - HN GLY 114 10.01 +/- 2.09 2.514% * 6.0021% (0.90 1.0 0.74 0.63) = 0.289% kept HA SER 85 - HN GLY 114 9.02 +/- 2.61 5.399% * 1.1805% (0.41 1.0 0.32 0.02) = 0.122% kept HA GLU- 18 - HN GLY 114 11.52 +/- 4.05 11.712% * 0.0553% (0.31 1.0 0.02 0.02) = 0.012% HA ALA 91 - HN GLY 114 13.39 +/- 3.81 2.044% * 0.0673% (0.37 1.0 0.02 0.02) = 0.003% HA GLU- 75 - HN GLY 114 13.95 +/- 3.38 0.691% * 0.1498% (0.83 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN GLY 114 15.62 +/- 5.83 1.257% * 0.0737% (0.41 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HN GLY 114 14.39 +/- 2.52 0.533% * 0.1608% (0.90 1.0 0.02 0.02) = 0.002% HA SER 49 - HN GLY 114 16.29 +/- 5.05 1.175% * 0.0612% (0.34 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN GLY 114 17.53 +/- 4.00 0.329% * 0.1758% (0.98 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN GLY 114 17.71 +/- 4.64 0.357% * 0.1555% (0.87 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN GLY 114 16.30 +/- 5.26 0.696% * 0.0737% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN GLY 114 14.18 +/- 2.46 0.543% * 0.0942% (0.52 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN GLY 114 16.92 +/- 3.97 0.407% * 0.0737% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN GLY 114 19.44 +/- 3.46 0.247% * 0.0873% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.78, 8.32, 110.11 ppm): 5 chemical-shift based assignments, quality = 0.898, support = 1.01, residual support = 1.88: O HA LYS+ 113 - HN GLY 114 2.73 +/- 0.51 74.218% * 79.3136% (0.90 10.0 1.00 1.94) = 96.251% kept HA ASP- 115 - HN GLY 114 5.56 +/- 0.57 13.371% * 13.4439% (0.98 1.0 1.55 0.02) = 2.939% kept HA PRO 116 - HN GLY 114 6.55 +/- 1.20 7.608% * 5.5212% (1.00 1.0 0.63 1.36) = 0.687% kept HA ASN 89 - HN GLY 114 10.01 +/- 2.09 4.421% * 1.6903% (0.26 1.0 0.74 0.63) = 0.122% kept HA VAL 40 - HN GLY 114 19.18 +/- 3.75 0.382% * 0.0310% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1012 (3.89, 8.32, 110.11 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 0.797, residual support = 1.15: HD2 PRO 116 - HN GLY 114 3.93 +/- 1.20 42.981% * 40.2882% (0.80 0.80 1.36) = 76.296% kept HA ASN 89 - HN GLY 114 10.01 +/- 2.09 9.279% * 43.1537% (0.93 0.74 0.63) = 17.642% kept HB3 SER 88 - HN GLY 114 9.86 +/- 1.95 11.005% * 9.5158% (0.14 1.12 0.02) = 4.614% kept HA VAL 87 - HN GLY 114 9.11 +/- 2.59 7.108% * 1.4843% (0.20 0.12 0.02) = 0.465% kept HD2 PRO 86 - HN GLY 114 8.01 +/- 1.68 7.702% * 1.0853% (0.87 0.02 0.02) = 0.368% kept HB2 SER 85 - HN GLY 114 9.44 +/- 2.65 9.799% * 0.5610% (0.45 0.02 0.02) = 0.242% kept HA VAL 125 - HN GLY 114 20.73 +/- 5.42 4.349% * 0.9086% (0.73 0.02 0.02) = 0.174% kept HB2 SER 77 - HN GLY 114 17.10 +/- 4.65 2.314% * 0.6583% (0.53 0.02 0.02) = 0.067% HA LYS+ 44 - HN GLY 114 16.60 +/- 4.01 1.023% * 0.9575% (0.76 0.02 0.02) = 0.043% HB3 SER 77 - HN GLY 114 16.64 +/- 4.47 2.117% * 0.4089% (0.33 0.02 0.02) = 0.038% HA THR 96 - HN GLY 114 18.10 +/- 3.08 1.178% * 0.5610% (0.45 0.02 0.02) = 0.029% HA ILE 48 - HN GLY 114 15.97 +/- 3.89 1.147% * 0.4174% (0.33 0.02 0.02) = 0.021% Distance limit 4.87 A violated in 0 structures by 0.02 A, kept. Peak 1013 (4.89, 8.32, 110.11 ppm): 7 chemical-shift based assignments, quality = 0.325, support = 0.645, residual support = 1.29: HA GLN 102 - HN GLY 114 8.84 +/- 3.96 37.058% * 59.9779% (0.37 0.63 1.55) = 73.036% kept HA ASN 89 - HN GLY 114 10.01 +/- 2.09 24.473% * 30.3827% (0.16 0.74 0.63) = 24.433% kept HA ILE 19 - HN GLY 114 12.90 +/- 3.45 14.114% * 2.2577% (0.45 0.02 0.02) = 1.047% kept HA SER 69 - HN GLY 114 17.07 +/- 3.22 6.556% * 3.4591% (0.69 0.02 0.02) = 0.745% kept HA ALA 33 - HN GLY 114 18.25 +/- 2.93 4.994% * 1.8900% (0.37 0.02 0.02) = 0.310% kept HA HIS+ 98 - HN GLY 114 16.58 +/- 3.11 6.464% * 1.2557% (0.25 0.02 0.02) = 0.267% kept HA THR 95 - HN GLY 114 17.45 +/- 3.75 6.341% * 0.7770% (0.15 0.02 0.02) = 0.162% kept Distance limit 5.50 A violated in 11 structures by 2.13 A, kept. Peak 1014 (8.39, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1015 (2.66, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1016 (8.47, 8.47, 109.53 ppm): 1 diagonal assignment: * HN GLY 92 - HN GLY 92 (0.98) kept Peak 1017 (4.22, 8.47, 109.53 ppm): 15 chemical-shift based assignments, quality = 0.861, support = 2.77, residual support = 4.31: HA ASN 89 - HN GLY 92 5.60 +/- 0.78 30.148% * 82.5813% (0.93 2.97 4.85) = 88.548% kept HA VAL 73 - HN GLY 92 8.02 +/- 4.00 23.337% * 13.1286% (0.33 1.34 0.22) = 10.897% kept HA GLU- 18 - HN GLY 92 9.41 +/- 2.99 12.412% * 0.4089% (0.68 0.02 0.02) = 0.180% kept HA ASP- 82 - HN GLY 92 13.56 +/- 3.17 7.852% * 0.3370% (0.56 0.02 0.02) = 0.094% HA LYS+ 110 - HN GLY 92 13.94 +/- 3.83 2.946% * 0.5835% (0.98 0.02 0.02) = 0.061% HA GLU- 109 - HN GLY 92 13.65 +/- 3.21 2.947% * 0.4972% (0.83 0.02 0.02) = 0.052% HB3 SER 49 - HN GLY 92 20.78 +/- 4.44 1.978% * 0.5900% (0.99 0.02 0.02) = 0.041% HA SER 49 - HN GLY 92 20.26 +/- 4.12 2.595% * 0.3851% (0.64 0.02 0.02) = 0.036% HA ALA 42 - HN GLY 92 19.15 +/- 3.65 1.390% * 0.5745% (0.96 0.02 0.02) = 0.028% HA PRO 59 - HN GLY 92 20.72 +/- 7.07 5.165% * 0.1042% (0.17 0.02 0.02) = 0.019% HA GLU- 54 - HN GLY 92 22.11 +/- 6.52 1.132% * 0.3370% (0.56 0.02 0.02) = 0.014% HA LYS+ 108 - HN GLY 92 13.36 +/- 2.94 2.933% * 0.0918% (0.15 0.02 0.02) = 0.010% HA MET 126 - HN GLY 92 21.90 +/- 7.01 2.818% * 0.0806% (0.13 0.02 0.02) = 0.008% HA LYS+ 44 - HN GLY 92 17.19 +/- 2.93 1.755% * 0.1166% (0.19 0.02 0.02) = 0.007% HA GLU- 64 - HN GLY 92 22.67 +/- 3.63 0.594% * 0.1837% (0.31 0.02 0.02) = 0.004% Distance limit 3.94 A violated in 5 structures by 0.91 A, kept. Peak 1018 (3.81, 8.47, 109.53 ppm): 8 chemical-shift based assignments, quality = 0.499, support = 2.61, residual support = 9.87: * O HA2 GLY 92 - HN GLY 92 2.82 +/- 0.15 71.648% * 78.7608% (0.48 10.0 2.60 10.09) = 95.881% kept HA ASN 89 - HN GLY 92 5.60 +/- 0.78 11.728% * 20.4771% (0.85 1.0 2.97 4.85) = 4.081% kept HD3 PRO 112 - HN GLY 92 13.50 +/- 4.73 9.389% * 0.1562% (0.96 1.0 0.02 0.02) = 0.025% HD3 PRO 116 - HN GLY 92 12.86 +/- 3.32 5.667% * 0.1111% (0.68 1.0 0.02 0.02) = 0.011% HA GLU- 45 - HN GLY 92 19.44 +/- 3.38 0.416% * 0.1604% (0.99 1.0 0.02 0.02) = 0.001% HB3 SER 41 - HN GLY 92 20.10 +/- 3.73 0.299% * 0.1614% (0.99 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN GLY 92 19.23 +/- 3.76 0.394% * 0.1103% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN GLY 92 17.19 +/- 2.93 0.459% * 0.0627% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.96, 8.47, 109.53 ppm): 7 chemical-shift based assignments, quality = 0.382, support = 2.59, residual support = 10.0: * O HA1 GLY 92 - HN GLY 92 2.37 +/- 0.21 77.209% * 59.1000% (0.34 10.0 2.60 10.09) = 93.259% kept HA ASN 89 - HN GLY 92 5.60 +/- 0.78 6.916% * 25.1450% (0.97 1.0 2.97 4.85) = 3.554% kept HA ALA 93 - HN GLY 92 4.97 +/- 0.29 10.176% * 15.2717% (0.96 1.0 1.83 14.30) = 3.176% kept HA1 GLY 114 - HN GLY 92 13.31 +/- 4.27 3.074% * 0.0843% (0.48 1.0 0.02 0.02) = 0.005% HB3 SER 77 - HN GLY 92 13.87 +/- 3.18 0.677% * 0.1689% (0.97 1.0 0.02 0.02) = 0.002% HB THR 95 - HN GLY 92 9.76 +/- 1.24 1.612% * 0.0591% (0.34 1.0 0.02 0.02) = 0.002% HA LYS+ 44 - HN GLY 92 17.19 +/- 2.93 0.336% * 0.1710% (0.98 1.0 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1020 (7.80, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.25, residual support = 14.3: * T HN ALA 93 - HN GLY 92 2.76 +/- 0.31 96.341% * 99.7691% (0.99 10.00 3.25 14.30) = 99.997% kept HN VAL 87 - HN GLY 92 9.95 +/- 1.47 2.571% * 0.0687% (0.68 1.00 0.02 0.02) = 0.002% HN LYS+ 55 - HN GLY 92 21.45 +/- 5.69 0.384% * 0.0801% (0.80 1.00 0.02 0.02) = 0.000% HN THR 46 - HN GLY 92 18.38 +/- 3.32 0.461% * 0.0647% (0.64 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLY 92 21.91 +/- 3.60 0.243% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): 10 chemical-shift based assignments, quality = 0.958, support = 3.18, residual support = 9.96: * QB ALA 91 - HN GLY 92 2.85 +/- 0.58 77.714% * 89.9046% (0.96 3.19 10.00) = 99.632% kept HG LEU 74 - HN GLY 92 10.17 +/- 2.87 2.672% * 7.0321% (0.54 0.44 0.02) = 0.268% kept HB2 LEU 17 - HN GLY 92 9.46 +/- 3.89 10.975% * 0.3305% (0.56 0.02 0.02) = 0.052% HG13 ILE 19 - HN GLY 92 11.67 +/- 2.72 2.292% * 0.5786% (0.99 0.02 0.02) = 0.019% HG3 LYS+ 20 - HN GLY 92 13.81 +/- 2.87 1.067% * 0.4876% (0.83 0.02 0.02) = 0.007% HB3 LYS+ 20 - HN GLY 92 13.01 +/- 2.91 1.381% * 0.3541% (0.60 0.02 0.02) = 0.007% HG2 LYS+ 78 - HN GLY 92 15.69 +/- 2.71 0.947% * 0.3305% (0.56 0.02 0.02) = 0.004% HG3 ARG+ 22 - HN GLY 92 17.89 +/- 2.02 0.490% * 0.5825% (0.99 0.02 0.02) = 0.004% HB2 LYS+ 20 - HN GLY 92 12.61 +/- 2.65 1.470% * 0.1802% (0.31 0.02 0.02) = 0.004% QG2 THR 39 - HN GLY 92 15.91 +/- 3.28 0.991% * 0.2191% (0.37 0.02 0.02) = 0.003% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1022 (8.29, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.912, support = 3.82, residual support = 9.9: * HN ALA 91 - HN GLY 92 2.31 +/- 0.58 91.806% * 74.9778% (0.92 3.86 10.00) = 98.117% kept HN ASN 89 - HN GLY 92 6.91 +/- 0.72 5.399% * 24.3952% (0.56 2.05 4.85) = 1.877% kept HN ASP- 28 - HN GLY 92 17.35 +/- 3.48 0.385% * 0.3889% (0.92 0.02 0.02) = 0.002% HN VAL 99 - HN GLY 92 14.22 +/- 1.89 0.694% * 0.1732% (0.41 0.02 0.02) = 0.002% HN ASN 76 - HN GLY 92 12.17 +/- 2.95 1.716% * 0.0650% (0.15 0.02 0.02) = 0.002% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1023 (4.78, 8.47, 109.53 ppm): 6 chemical-shift based assignments, quality = 0.268, support = 2.92, residual support = 4.77: HA ASN 89 - HN GLY 92 5.60 +/- 0.78 56.025% * 92.3198% (0.26 2.97 4.85) = 98.516% kept HA LYS+ 113 - HN GLY 92 13.21 +/- 3.81 12.542% * 1.9978% (0.83 0.02 0.02) = 0.477% kept HA PRO 116 - HN GLY 92 14.23 +/- 3.13 10.194% * 2.3445% (0.98 0.02 0.02) = 0.455% kept HA ASP- 115 - HN GLY 92 14.81 +/- 3.73 9.934% * 2.3865% (0.99 0.02 0.02) = 0.452% kept HA MET 118 - HN GLY 92 16.04 +/- 4.51 6.648% * 0.4189% (0.17 0.02 0.02) = 0.053% HA VAL 40 - HN GLY 92 16.81 +/- 3.02 4.656% * 0.5325% (0.22 0.02 0.02) = 0.047% Distance limit 5.50 A violated in 0 structures by 0.30 A, kept. Peak 1024 (8.16, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1025 (4.69, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1026 (7.58, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1027 (8.12, 8.12, 108.56 ppm): 1 diagonal assignment: * HN GLY 26 - HN GLY 26 (0.94) kept Peak 1028 (4.35, 8.12, 108.56 ppm): 11 chemical-shift based assignments, quality = 0.894, support = 2.87, residual support = 5.73: * O HA2 GLY 26 - HN GLY 26 2.54 +/- 0.24 48.747% * 43.8330% (0.80 10.0 2.88 5.74) = 50.002% kept O HA1 GLY 26 - HN GLY 26 2.77 +/- 0.24 39.029% * 54.6193% (0.99 10.0 2.86 5.74) = 49.885% kept HB THR 61 - HN GLY 26 12.39 +/- 5.61 2.486% * 0.9960% (0.68 1.0 0.53 0.02) = 0.058% HA LYS+ 60 - HN GLY 26 12.48 +/- 5.21 7.196% * 0.3129% (0.37 1.0 0.30 0.02) = 0.053% HA LYS+ 117 - HN GLY 26 12.97 +/- 5.09 1.078% * 0.0491% (0.89 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLY 26 15.67 +/- 3.75 0.334% * 0.0436% (0.79 1.0 0.02 0.17) = 0.000% HA ASN 57 - HN GLY 26 14.06 +/- 3.79 0.683% * 0.0152% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 26 17.58 +/- 2.39 0.172% * 0.0542% (0.99 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLY 26 19.68 +/- 3.23 0.133% * 0.0332% (0.60 1.0 0.02 0.02) = 0.000% HA THR 38 - HN GLY 26 21.70 +/- 2.02 0.081% * 0.0266% (0.48 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 26 23.98 +/- 2.64 0.061% * 0.0169% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1029 (3.52, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.436, support = 0.02, residual support = 1.07: HA ILE 48 - HN GLY 26 9.78 +/- 3.79 44.797% * 33.4411% (0.48 0.02 1.80) = 56.370% kept HA ASN 89 - HN GLY 26 15.67 +/- 3.75 21.462% * 33.3618% (0.48 0.02 0.17) = 26.943% kept HA1 GLY 30 - HN GLY 26 12.10 +/- 1.16 25.002% * 9.4297% (0.13 0.02 0.02) = 8.871% kept HB3 SER 69 - HN GLY 26 17.43 +/- 2.75 8.739% * 23.7674% (0.34 0.02 0.02) = 7.816% kept Distance limit 4.18 A violated in 18 structures by 3.91 A, eliminated. Peak unassigned. Peak 1030 (7.60, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.918, support = 3.01, residual support = 8.52: * T HN ASP- 25 - HN GLY 26 2.39 +/- 0.42 98.478% * 99.4191% (0.92 10.00 3.01 8.52) = 99.998% kept T HN LYS+ 78 - HN GLY 26 19.89 +/- 3.49 0.251% * 0.5242% (0.48 10.00 0.02 0.02) = 0.001% HD21 ASN 57 - HN GLY 26 13.22 +/- 3.88 1.271% * 0.0567% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.99, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.276, support = 2.61, residual support = 7.42: * HN SER 27 - HN GLY 26 3.85 +/- 0.55 92.765% * 94.9053% (0.28 2.61 7.43) = 99.865% kept HN MET 126 - HN GLY 26 24.10 +/- 7.51 3.305% * 1.8970% (0.72 0.02 0.02) = 0.071% HN LEU 43 - HN GLY 26 16.45 +/- 2.52 1.597% * 2.4713% (0.94 0.02 0.02) = 0.045% HN LYS+ 111 - HN GLY 26 17.31 +/- 5.09 2.334% * 0.7264% (0.28 0.02 0.02) = 0.019% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1032 (4.58, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 2.5, residual support = 8.52: * O HA ASP- 25 - HN GLY 26 3.20 +/- 0.20 97.887% * 99.8510% (0.86 10.0 2.50 8.52) = 99.999% kept HA ASN 89 - HN GLY 26 15.67 +/- 3.75 1.500% * 0.0568% (0.49 1.0 0.02 0.17) = 0.001% HA LYS+ 72 - HN GLY 26 18.89 +/- 2.60 0.613% * 0.0922% (0.80 1.0 0.02 0.02) = 0.001% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1033 (1.57, 8.12, 108.56 ppm): 9 chemical-shift based assignments, quality = 0.516, support = 1.15, residual support = 0.532: QG2 THR 24 - HN GLY 26 4.41 +/- 0.70 35.255% * 52.4389% (0.56 1.31 0.70) = 69.698% kept HB3 LEU 23 - HN GLY 26 4.25 +/- 0.91 36.622% * 16.7044% (0.25 0.95 0.18) = 23.063% kept HG3 LYS+ 60 - HN GLY 26 12.98 +/- 4.71 6.885% * 24.0913% (0.94 0.36 0.02) = 6.254% kept HD3 LYS+ 60 - HN GLY 26 12.79 +/- 4.90 10.350% * 1.4146% (0.99 0.02 0.02) = 0.552% kept HG13 ILE 29 - HN GLY 26 7.77 +/- 1.26 7.084% * 0.9739% (0.68 0.02 0.56) = 0.260% kept HG LEU 17 - HN GLY 26 14.50 +/- 4.15 1.649% * 1.3897% (0.98 0.02 0.02) = 0.086% HB ILE 19 - HN GLY 26 14.77 +/- 1.76 0.893% * 1.3683% (0.96 0.02 0.02) = 0.046% HB3 LEU 90 - HN GLY 26 18.73 +/- 4.45 0.722% * 1.1353% (0.80 0.02 0.02) = 0.031% HB3 LYS+ 32 - HN GLY 26 17.59 +/- 1.30 0.539% * 0.4836% (0.34 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1034 (4.08, 8.12, 108.56 ppm): 7 chemical-shift based assignments, quality = 0.816, support = 0.02, residual support = 0.0563: HB2 SER 49 - HN GLY 26 10.90 +/- 3.83 28.174% * 15.9284% (0.68 0.02 0.02) = 26.989% kept HA ASN 89 - HN GLY 26 15.67 +/- 3.75 17.009% * 23.1646% (0.99 0.02 0.17) = 23.695% kept HA LYS+ 63 - HN GLY 26 15.08 +/- 4.88 16.474% * 23.1371% (0.99 0.02 0.02) = 22.923% kept HA LYS+ 44 - HN GLY 26 13.17 +/- 2.38 17.353% * 18.0457% (0.77 0.02 0.02) = 18.832% kept HA ALA 70 - HN GLY 26 19.96 +/- 3.52 4.982% * 10.3962% (0.45 0.02 0.02) = 3.115% kept HB3 SER 77 - HN GLY 26 19.78 +/- 3.69 7.402% * 5.2670% (0.23 0.02 0.02) = 2.344% kept HA VAL 105 - HN GLY 26 18.43 +/- 3.37 8.606% * 4.0610% (0.17 0.02 0.02) = 2.102% kept Distance limit 5.50 A violated in 15 structures by 3.04 A, eliminated. Peak unassigned. Peak 1035 (7.43, 7.43, 108.50 ppm): 1 diagonal assignment: * HN THR 61 - HN THR 61 (0.96) kept Peak 1036 (8.82, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.56, residual support = 16.0: * T HN LYS+ 60 - HN THR 61 3.56 +/- 0.44 80.768% * 95.8593% (0.83 10.00 4.58 16.07) = 99.410% kept HN ASN 57 - HN THR 61 8.69 +/- 1.84 11.180% * 4.0282% (1.00 1.00 0.70 0.02) = 0.578% kept HN LYS+ 32 - HN THR 61 13.65 +/- 3.82 8.052% * 0.1125% (0.98 1.00 0.02 0.02) = 0.012% Distance limit 4.01 A violated in 0 structures by 0.04 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 10 chemical-shift based assignments, quality = 0.955, support = 2.34, residual support = 1.49: HB2 PRO 59 - HN THR 61 4.90 +/- 0.97 43.072% * 34.4096% (0.92 2.50 1.38) = 48.427% kept * HB2 LYS+ 66 - HN THR 61 7.25 +/- 2.88 29.145% * 32.3959% (0.98 2.22 1.75) = 30.850% kept HB3 PRO 59 - HN THR 61 6.24 +/- 0.90 19.768% * 32.0168% (1.00 2.16 1.38) = 20.680% kept HD3 LYS+ 117 - HN THR 61 20.25 +/- 5.31 2.142% * 0.1449% (0.49 0.02 0.02) = 0.010% HB3 LYS+ 72 - HN THR 61 17.36 +/- 3.17 1.221% * 0.2045% (0.69 0.02 0.02) = 0.008% HG3 PRO 112 - HN THR 61 20.61 +/- 3.77 0.714% * 0.2970% (1.00 0.02 0.02) = 0.007% HB VAL 73 - HN THR 61 19.55 +/- 3.24 1.138% * 0.1806% (0.61 0.02 0.02) = 0.007% HB2 PRO 104 - HN THR 61 20.13 +/- 3.49 0.912% * 0.1926% (0.65 0.02 0.02) = 0.006% HD3 LYS+ 72 - HN THR 61 18.17 +/- 3.70 1.213% * 0.0919% (0.31 0.02 0.02) = 0.004% HB2 GLU- 109 - HN THR 61 24.40 +/- 6.59 0.674% * 0.0663% (0.22 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.12 A, kept. Peak 1038 (1.10, 7.43, 108.50 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 4.28, residual support = 27.8: * QG2 THR 61 - HN THR 61 2.56 +/- 0.56 90.023% * 98.4989% (0.99 4.28 27.84) = 99.986% kept HG3 LYS+ 32 - HN THR 61 14.38 +/- 4.94 6.113% * 0.0716% (0.15 0.02 0.02) = 0.005% HG LEU 74 - HN THR 61 15.96 +/- 2.78 0.630% * 0.4610% (0.99 0.02 0.02) = 0.003% QG2 THR 96 - HN THR 61 15.69 +/- 3.20 0.619% * 0.2627% (0.57 0.02 0.02) = 0.002% QG2 THR 79 - HN THR 61 21.73 +/- 4.15 0.269% * 0.3876% (0.83 0.02 0.02) = 0.001% QG2 THR 95 - HN THR 61 16.67 +/- 3.07 0.726% * 0.1432% (0.31 0.02 0.02) = 0.001% QB ALA 33 - HN THR 61 15.13 +/- 3.61 1.272% * 0.0716% (0.15 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN THR 61 23.64 +/- 5.78 0.347% * 0.1033% (0.22 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1039 (2.02, 7.43, 108.50 ppm): 15 chemical-shift based assignments, quality = 0.679, support = 1.52, residual support = 12.5: * HG2 GLU- 64 - HN THR 61 5.06 +/- 1.64 39.388% * 41.5563% (0.90 0.83 1.91) = 62.127% kept HB VAL 62 - HN THR 61 6.53 +/- 0.48 20.248% * 47.3832% (0.31 2.76 31.02) = 36.415% kept HB3 GLU- 45 - HN THR 61 9.75 +/- 2.83 13.754% * 0.9282% (0.83 0.02 0.02) = 0.485% kept HB2 LYS+ 44 - HN THR 61 10.85 +/- 2.91 9.917% * 1.0893% (0.98 0.02 0.02) = 0.410% kept HB3 PRO 31 - HN THR 61 12.65 +/- 3.12 5.777% * 1.0893% (0.98 0.02 0.02) = 0.239% kept HB2 GLU- 18 - HN THR 61 16.66 +/- 3.55 1.549% * 0.9282% (0.83 0.02 0.02) = 0.055% HB3 GLU- 107 - HN THR 61 24.01 +/- 6.53 1.485% * 0.7634% (0.69 0.02 0.02) = 0.043% HG2 PRO 116 - HN THR 61 19.47 +/- 3.33 1.038% * 1.0893% (0.98 0.02 0.02) = 0.043% HB3 PRO 112 - HN THR 61 19.99 +/- 3.91 0.928% * 1.1015% (0.99 0.02 0.02) = 0.039% HB2 PRO 112 - HN THR 61 20.11 +/- 3.61 0.849% * 1.1113% (1.00 0.02 0.02) = 0.036% HB VAL 105 - HN THR 61 21.37 +/- 5.14 0.876% * 0.8493% (0.76 0.02 0.02) = 0.028% HB3 GLU- 75 - HN THR 61 18.72 +/- 3.99 1.585% * 0.4640% (0.42 0.02 0.02) = 0.028% HB3 LYS+ 110 - HN THR 61 23.12 +/- 5.84 0.956% * 0.5847% (0.53 0.02 0.02) = 0.021% HG2 PRO 86 - HN THR 61 19.69 +/- 2.79 0.771% * 0.7189% (0.65 0.02 0.02) = 0.021% HG3 PRO 86 - HN THR 61 19.24 +/- 2.77 0.878% * 0.3430% (0.31 0.02 0.02) = 0.011% Distance limit 5.12 A violated in 0 structures by 0.06 A, kept. Peak 1040 (4.33, 7.43, 108.50 ppm): 8 chemical-shift based assignments, quality = 0.685, support = 5.0, residual support = 27.8: * O HB THR 61 - HN THR 61 3.22 +/- 0.54 72.213% * 99.0337% (0.69 10.0 5.01 27.84) = 99.894% kept HA1 GLY 26 - HN THR 61 11.52 +/- 5.39 17.968% * 0.3764% (0.20 1.0 0.26 0.02) = 0.094% HA ILE 29 - HN THR 61 10.85 +/- 2.60 6.343% * 0.0759% (0.53 1.0 0.02 0.02) = 0.007% HA VAL 94 - HN THR 61 19.65 +/- 3.58 1.142% * 0.1102% (0.76 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN THR 61 18.40 +/- 2.71 0.570% * 0.1332% (0.92 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN THR 61 18.56 +/- 3.85 0.624% * 0.1193% (0.83 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN THR 61 20.62 +/- 4.29 0.571% * 0.1154% (0.80 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN THR 61 19.62 +/- 3.73 0.570% * 0.0359% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1041 (4.68, 7.43, 108.50 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 3.26, residual support = 27.8: * O HA THR 61 - HN THR 61 2.89 +/- 0.05 98.004% * 99.7300% (0.98 10.0 3.26 27.84) = 99.999% kept HA ASN 119 - HN THR 61 22.82 +/- 5.21 0.450% * 0.1017% (1.00 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN THR 61 22.43 +/- 5.14 0.383% * 0.0778% (0.76 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 61 18.56 +/- 3.85 0.593% * 0.0369% (0.36 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 61 22.54 +/- 3.40 0.276% * 0.0283% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 61 23.95 +/- 5.10 0.294% * 0.0254% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1042 (2.29, 7.43, 108.50 ppm): 4 chemical-shift based assignments, quality = 0.677, support = 1.88, residual support = 2.36: HG3 GLU- 64 - HN THR 61 5.50 +/- 1.89 58.737% * 48.1844% (0.80 1.47 1.91) = 59.166% kept HA1 GLY 58 - HN THR 61 6.94 +/- 1.72 38.545% * 50.6334% (0.50 2.47 3.01) = 40.800% kept HB2 PRO 86 - HN THR 61 19.63 +/- 3.12 1.418% * 0.8157% (1.00 0.02 0.02) = 0.024% HB3 PRO 86 - HN THR 61 19.90 +/- 2.93 1.299% * 0.3665% (0.45 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1043 (1.45, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.489, support = 2.63, residual support = 15.8: * HB3 LYS+ 60 - HN THR 61 2.86 +/- 1.06 67.353% * 90.5364% (0.49 2.68 16.07) = 98.267% kept HB3 LEU 67 - HN THR 61 8.31 +/- 1.79 13.584% * 7.2860% (0.69 0.15 0.02) = 1.595% kept HG3 LYS+ 55 - HN THR 61 8.99 +/- 2.91 11.394% * 0.3861% (0.28 0.02 0.02) = 0.071% HG LEU 90 - HN THR 61 20.73 +/- 6.51 3.872% * 0.7863% (0.57 0.02 0.02) = 0.049% QB ALA 70 - HN THR 61 13.84 +/- 2.72 2.529% * 0.2432% (0.17 0.02 0.02) = 0.010% HG LEU 74 - HN THR 61 15.96 +/- 2.78 0.701% * 0.4156% (0.30 0.02 0.02) = 0.005% HD3 LYS+ 113 - HN THR 61 20.42 +/- 4.07 0.566% * 0.3463% (0.25 0.02 0.02) = 0.003% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1044 (0.37, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.433, support = 2.45, residual support = 6.31: * QD1 ILE 48 - HN THR 61 4.09 +/- 0.67 60.868% * 37.2004% (0.25 3.13 6.31) = 67.327% kept HG13 ILE 48 - HN THR 61 6.50 +/- 1.00 16.221% * 50.8130% (1.00 1.07 6.31) = 24.508% kept HG12 ILE 48 - HN THR 61 6.11 +/- 1.25 22.911% * 11.9866% (0.25 1.01 6.31) = 8.166% kept Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1045 (8.25, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1046 (4.27, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1047 (4.82, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1048 (3.90, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1049 (6.81, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1050 (9.03, 9.03, 108.30 ppm): 1 diagonal assignment: * HN THR 79 - HN THR 79 (0.92) kept Peak 1051 (4.55, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 3.26, residual support = 11.6: * O HA THR 79 - HN THR 79 2.91 +/- 0.02 59.329% * 70.7620% (1.00 10.0 2.76 6.52) = 80.158% kept O HA LYS+ 78 - HN THR 79 3.48 +/- 0.30 35.717% * 29.0911% (0.41 10.0 5.28 32.23) = 19.839% kept HA LEU 17 - HN THR 79 15.03 +/- 4.53 1.415% * 0.0706% (1.00 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN THR 79 13.06 +/- 1.67 0.792% * 0.0380% (0.54 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HN THR 79 13.94 +/- 2.68 1.167% * 0.0241% (0.34 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN THR 79 11.37 +/- 2.00 1.581% * 0.0142% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.14, 9.03, 108.30 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 4.62, residual support = 32.2: * HB3 LYS+ 78 - HN THR 79 3.66 +/- 0.32 77.622% * 98.0328% (0.90 4.63 32.23) = 99.898% kept HB3 GLU- 75 - HN THR 79 8.45 +/- 1.71 11.682% * 0.3430% (0.73 0.02 0.02) = 0.053% HG3 GLN 102 - HN THR 79 13.25 +/- 2.97 4.735% * 0.4723% (1.00 0.02 0.02) = 0.029% HB2 ASP- 28 - HN THR 79 16.76 +/- 3.43 1.253% * 0.4468% (0.94 0.02 0.02) = 0.007% HG2 PRO 104 - HN THR 79 11.98 +/- 1.97 3.349% * 0.1458% (0.31 0.02 0.02) = 0.006% HB VAL 47 - HN THR 79 22.45 +/- 3.93 0.907% * 0.4468% (0.94 0.02 0.02) = 0.005% HA1 GLY 58 - HN THR 79 23.80 +/- 4.75 0.451% * 0.1125% (0.24 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1053 (2.36, 9.03, 108.30 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.56, residual support = 32.2: * HB2 LYS+ 78 - HN THR 79 2.51 +/- 0.69 94.128% * 96.8207% (0.25 5.57 32.23) = 99.919% kept HB2 CYS 121 - HN THR 79 17.96 +/- 7.43 5.367% * 1.2877% (0.92 0.02 0.02) = 0.076% HG3 GLU- 50 - HN THR 79 23.04 +/- 4.60 0.303% * 1.0129% (0.73 0.02 0.02) = 0.003% HA1 GLY 58 - HN THR 79 23.80 +/- 4.75 0.201% * 0.8787% (0.63 0.02 0.02) = 0.002% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.62, 9.03, 108.30 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 4.31, residual support = 32.2: * HG3 LYS+ 78 - HN THR 79 2.87 +/- 1.03 77.599% * 97.0935% (0.99 4.31 32.23) = 99.908% kept HG12 ILE 101 - HN THR 79 9.87 +/- 2.36 6.882% * 0.3636% (0.80 0.02 0.02) = 0.033% HB3 LEU 17 - HN THR 79 15.36 +/- 4.63 4.138% * 0.3298% (0.73 0.02 0.02) = 0.018% HB ILE 100 - HN THR 79 13.08 +/- 2.91 2.323% * 0.3636% (0.80 0.02 0.02) = 0.011% HB2 LEU 67 - HN THR 79 19.69 +/- 4.24 1.589% * 0.3636% (0.80 0.02 0.02) = 0.008% HG2 LYS+ 110 - HN THR 79 18.19 +/- 4.45 1.097% * 0.4073% (0.90 0.02 0.02) = 0.006% HD3 LYS+ 32 - HN THR 79 20.82 +/- 4.07 1.499% * 0.2754% (0.61 0.02 0.02) = 0.005% HG3 LYS+ 110 - HN THR 79 18.22 +/- 4.34 0.807% * 0.3939% (0.87 0.02 0.02) = 0.004% HB3 LYS+ 32 - HN THR 79 20.07 +/- 4.59 3.399% * 0.0795% (0.17 0.02 0.02) = 0.004% HG LEU 23 - HN THR 79 18.65 +/- 2.71 0.667% * 0.3298% (0.73 0.02 0.02) = 0.003% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1055 (7.53, 9.03, 108.30 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 2.18, residual support = 9.2: * T HN ASP- 82 - HN THR 79 4.27 +/- 0.75 100.000% *100.0000% (0.96 10.00 2.18 9.20) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.04 A, kept. Peak 1056 (1.10, 9.03, 108.30 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 4.3, residual support = 6.51: * QG2 THR 79 - HN THR 79 2.83 +/- 0.41 91.425% * 97.8935% (0.94 4.31 6.52) = 99.936% kept QG2 THR 95 - HN THR 79 13.03 +/- 3.95 4.186% * 0.9890% (0.45 0.09 0.02) = 0.046% HG LEU 74 - HN THR 79 11.42 +/- 1.96 2.102% * 0.4763% (0.99 0.02 0.02) = 0.011% QG2 THR 96 - HN THR 79 13.69 +/- 3.10 1.837% * 0.1976% (0.41 0.02 0.02) = 0.004% QG2 THR 61 - HN THR 79 20.59 +/- 4.15 0.450% * 0.4436% (0.92 0.02 0.02) = 0.002% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1057 (1.36, 9.03, 108.30 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 5.4, residual support = 32.2: * HG2 LYS+ 78 - HN THR 79 2.59 +/- 0.68 88.386% * 96.9155% (0.73 5.40 32.23) = 99.957% kept QB ALA 91 - HN THR 79 11.99 +/- 2.78 1.931% * 0.4942% (1.00 0.02 0.02) = 0.011% HG LEU 74 - HN THR 79 11.42 +/- 1.96 2.302% * 0.2650% (0.54 0.02 0.02) = 0.007% HB2 LEU 17 - HN THR 79 15.24 +/- 4.35 2.763% * 0.2032% (0.41 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN THR 79 14.81 +/- 2.62 1.093% * 0.3394% (0.69 0.02 0.02) = 0.004% HG13 ILE 19 - HN THR 79 16.74 +/- 1.84 0.813% * 0.4562% (0.92 0.02 0.02) = 0.004% HB3 LYS+ 20 - HN THR 79 15.35 +/- 2.28 0.755% * 0.3776% (0.76 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN THR 79 14.90 +/- 2.01 0.941% * 0.2215% (0.45 0.02 0.02) = 0.002% HG3 ARG+ 22 - HN THR 79 18.12 +/- 3.05 0.396% * 0.4675% (0.94 0.02 0.02) = 0.002% QG2 THR 39 - HN THR 79 19.44 +/- 3.92 0.620% * 0.2600% (0.53 0.02 0.02) = 0.002% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.32, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1059 (3.92, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1060 (8.23, 8.24, 106.55 ppm): 1 diagonal assignment: * HN GLY 58 - HN GLY 58 (0.95) kept Peak 1061 (2.21, 8.24, 106.55 ppm): 14 chemical-shift based assignments, quality = 0.345, support = 3.38, residual support = 15.5: * O HA1 GLY 58 - HN GLY 58 2.45 +/- 0.24 77.897% * 82.4616% (0.34 10.0 3.41 15.73) = 98.281% kept HB2 GLU- 50 - HN GLY 58 8.89 +/- 3.40 6.958% * 15.7393% (0.79 1.0 1.63 0.92) = 1.676% kept HG3 GLU- 54 - HN GLY 58 8.39 +/- 1.78 6.427% * 0.2329% (0.95 1.0 0.02 0.02) = 0.023% HB3 PRO 52 - HN GLY 58 9.87 +/- 2.24 2.470% * 0.1082% (0.44 1.0 0.02 0.02) = 0.004% HG2 MET 126 - HN GLY 58 26.40 +/-10.17 1.591% * 0.1658% (0.68 1.0 0.02 0.02) = 0.004% HG3 MET 126 - HN GLY 58 26.24 +/- 9.97 0.978% * 0.2283% (0.94 1.0 0.02 0.02) = 0.003% HG3 GLU- 109 - HN GLY 58 23.15 +/- 7.71 0.780% * 0.2164% (0.89 1.0 0.02 0.02) = 0.003% HG3 GLU- 18 - HN GLY 58 17.27 +/- 5.20 0.734% * 0.1753% (0.72 1.0 0.02 0.02) = 0.002% HB2 LYS+ 113 - HN GLY 58 18.34 +/- 4.83 0.512% * 0.2094% (0.86 1.0 0.02 0.02) = 0.002% HG3 MET 118 - HN GLY 58 18.65 +/- 5.08 0.545% * 0.1366% (0.56 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN GLY 58 23.67 +/- 6.84 0.330% * 0.1844% (0.76 1.0 0.02 0.02) = 0.001% HB3 PRO 104 - HN GLY 58 19.70 +/- 5.40 0.386% * 0.0478% (0.20 1.0 0.02 0.57) = 0.000% HG3 GLU- 75 - HN GLY 58 21.49 +/- 4.43 0.179% * 0.0602% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLY 58 20.18 +/- 3.80 0.211% * 0.0338% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1062 (2.78, 8.24, 106.55 ppm): 7 chemical-shift based assignments, quality = 0.811, support = 2.96, residual support = 16.2: * O HA1 GLY 58 - HN GLY 58 2.45 +/- 0.24 44.671% * 65.6466% (0.89 10.0 3.41 15.73) = 74.751% kept O HA2 GLY 58 - HN GLY 58 2.74 +/- 0.24 31.463% * 25.1700% (0.48 10.0 1.41 15.73) = 20.187% kept HB3 ASN 57 - HN GLY 58 3.59 +/- 0.78 22.065% * 8.9974% (0.99 1.0 2.46 24.11) = 5.061% kept HB2 ASN 119 - HN GLY 58 20.39 +/- 6.49 0.393% * 0.0731% (0.99 1.0 0.02 0.02) = 0.001% HB3 ASN 89 - HN GLY 58 17.69 +/- 6.36 0.365% * 0.0692% (0.94 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN GLY 58 17.07 +/- 4.51 0.419% * 0.0274% (0.37 1.0 0.02 0.78) = 0.000% HE3 LYS+ 111 - HN GLY 58 22.24 +/- 6.21 0.625% * 0.0163% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.38, 8.24, 106.55 ppm): 11 chemical-shift based assignments, quality = 0.986, support = 2.17, residual support = 24.0: * O HA ASN 57 - HN GLY 58 3.46 +/- 0.15 59.051% * 98.1376% (0.99 10.0 2.18 24.11) = 99.543% kept HA TRP 51 - HN GLY 58 8.08 +/- 3.08 20.785% * 1.2102% (0.94 1.0 0.26 0.34) = 0.432% kept HA LYS+ 60 - HN GLY 58 7.42 +/- 1.05 7.756% * 0.0949% (0.95 1.0 0.02 0.02) = 0.013% HA2 GLY 26 - HN GLY 58 11.49 +/- 3.35 3.647% * 0.0597% (0.60 1.0 0.02 0.02) = 0.004% HA ASN 89 - HN GLY 58 17.80 +/- 5.86 1.442% * 0.0752% (0.76 1.0 0.02 0.02) = 0.002% HA SER 88 - HN GLY 58 17.45 +/- 6.75 1.621% * 0.0636% (0.64 1.0 0.02 0.02) = 0.002% HA1 GLY 26 - HN GLY 58 12.06 +/- 3.72 3.560% * 0.0273% (0.27 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN GLY 58 19.38 +/- 4.02 0.603% * 0.0978% (0.98 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN GLY 58 22.45 +/- 4.31 0.454% * 0.0975% (0.98 1.0 0.02 0.02) = 0.001% HA THR 38 - HN GLY 58 19.86 +/- 3.61 0.441% * 0.0882% (0.89 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN GLY 58 17.92 +/- 4.89 0.641% * 0.0479% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1064 (8.81, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.911, support = 3.15, residual support = 24.0: * T HN ASN 57 - HN GLY 58 2.22 +/- 0.49 88.993% * 94.5660% (0.91 10.00 3.16 24.11) = 99.542% kept HN LYS+ 60 - HN GLY 58 6.27 +/- 1.22 8.357% * 4.4211% (0.60 1.00 1.42 0.02) = 0.437% kept HN LYS+ 32 - HN GLY 58 15.39 +/- 4.07 1.817% * 0.9874% (0.83 1.00 0.23 0.78) = 0.021% HN SER 69 - HN GLY 58 15.29 +/- 3.77 0.833% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1065 (1.73, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.96, support = 0.329, residual support = 0.878: HB3 GLU- 50 - HN GLY 58 8.94 +/- 3.51 44.030% * 93.2829% (0.97 0.34 0.92) = 95.539% kept HB ILE 48 - HN GLY 58 9.13 +/- 2.14 36.778% * 4.6285% (0.83 0.02 0.02) = 3.960% kept HB VAL 94 - HN GLY 58 19.66 +/- 5.11 13.576% * 1.2337% (0.22 0.02 0.02) = 0.390% kept HB2 ARG+ 84 - HN GLY 58 22.25 +/- 5.84 5.615% * 0.8550% (0.15 0.02 0.02) = 0.112% kept Distance limit 5.44 A violated in 10 structures by 1.90 A, kept. Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.82, support = 0.02, residual support = 0.214: HE1 TRP 51 - HN GLY 58 9.07 +/- 3.94 61.191% * 37.9956% (0.76 0.02 0.34) = 60.604% kept HN ALA 70 - HN GLY 58 17.36 +/- 5.01 27.687% * 49.6072% (0.99 0.02 0.02) = 35.801% kept HN HIS+ 98 - HN GLY 58 18.46 +/- 3.21 11.123% * 12.3972% (0.25 0.02 0.02) = 3.594% kept Distance limit 5.31 A violated in 15 structures by 3.48 A, eliminated. Peak unassigned. Peak 1067 (2.90, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.693, support = 3.41, residual support = 15.7: O HA1 GLY 58 - HN GLY 58 2.45 +/- 0.24 96.638% * 99.8133% (0.69 10.0 3.41 15.73) = 99.999% kept HE3 LYS+ 60 - HN GLY 58 9.43 +/- 1.92 2.653% * 0.0250% (0.17 1.0 0.02 0.02) = 0.001% HB2 HIS+ 98 - HN GLY 58 17.98 +/- 3.36 0.389% * 0.1425% (0.99 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HN GLY 58 18.84 +/- 3.44 0.319% * 0.0193% (0.13 1.0 0.02 0.02) = 0.000% Reference assignment not found: HB3 ASN 57 - HN GLY 58 Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1068 (-0.95, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1069 (6.70, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1070 (3.15, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1071 (3.45, 8.37, 103.40 ppm): 9 chemical-shift based assignments, quality = 0.416, support = 3.12, residual support = 12.9: * O HA1 GLY 71 - HN GLY 71 2.61 +/- 0.27 76.649% * 82.8975% (0.41 10.0 3.15 13.34) = 96.455% kept HB2 SER 69 - HN GLY 71 5.64 +/- 1.01 15.284% * 14.9701% (0.60 1.0 2.45 0.96) = 3.473% kept HA ASN 89 - HN GLY 71 11.55 +/- 3.45 2.869% * 1.4354% (0.38 1.0 0.37 0.02) = 0.063% HA VAL 62 - HN GLY 71 16.89 +/- 3.46 0.971% * 0.1907% (0.94 1.0 0.02 0.02) = 0.003% HD3 PRO 31 - HN GLY 71 11.28 +/- 2.21 1.557% * 0.0757% (0.37 1.0 0.02 0.02) = 0.002% HA VAL 80 - HN GLY 71 16.57 +/- 3.46 0.572% * 0.1749% (0.86 1.0 0.02 0.02) = 0.002% HA THR 39 - HN GLY 71 14.03 +/- 4.20 1.205% * 0.0829% (0.41 1.0 0.02 0.02) = 0.002% HB THR 79 - HN GLY 71 18.56 +/- 3.54 0.404% * 0.1304% (0.64 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN GLY 71 15.90 +/- 2.68 0.488% * 0.0424% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1072 (8.36, 8.37, 103.40 ppm): 1 diagonal assignment: * HN GLY 71 - HN GLY 71 (0.92) kept Peak 1073 (4.10, 8.37, 103.40 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 2.97, residual support = 17.3: * O HA ALA 70 - HN GLY 71 2.93 +/- 0.56 74.709% * 97.4687% (0.86 10.0 2.97 17.30) = 99.846% kept HA ASN 89 - HN GLY 71 11.55 +/- 3.45 4.679% * 2.0792% (0.99 1.0 0.37 0.02) = 0.133% kept HB THR 106 - HN GLY 71 15.85 +/- 5.31 11.282% * 0.0727% (0.64 1.0 0.02 0.02) = 0.011% HA LYS+ 44 - HN GLY 71 13.01 +/- 3.46 3.644% * 0.0737% (0.65 1.0 0.02 0.02) = 0.004% HA VAL 105 - HN GLY 71 13.19 +/- 4.62 2.316% * 0.1121% (0.99 1.0 0.02 0.02) = 0.004% HA THR 46 - HN GLY 71 16.42 +/- 4.03 1.124% * 0.0975% (0.86 1.0 0.02 0.02) = 0.002% HA ARG+ 53 - HN GLY 71 22.01 +/- 4.71 0.397% * 0.0591% (0.52 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLY 71 17.69 +/- 5.02 0.994% * 0.0173% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLY 71 18.60 +/- 2.88 0.855% * 0.0197% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1074 (0.66, 8.37, 103.40 ppm): 4 chemical-shift based assignments, quality = 0.236, support = 1.67, residual support = 1.79: * QG2 VAL 94 - HN GLY 71 6.38 +/- 2.41 41.433% * 31.1486% (0.25 1.51 1.39) = 43.706% kept QD1 ILE 19 - HN GLY 71 6.94 +/- 2.36 35.218% * 31.4822% (0.20 1.92 2.12) = 37.548% kept HG12 ILE 19 - HN GLY 71 8.74 +/- 2.67 15.041% * 36.1014% (0.28 1.57 2.12) = 18.389% kept QG1 VAL 62 - HN GLY 71 14.72 +/- 3.44 8.309% * 1.2678% (0.76 0.02 0.02) = 0.357% kept Distance limit 4.49 A violated in 1 structures by 0.53 A, kept. Peak 1075 (1.47, 8.37, 103.40 ppm): 3 chemical-shift based assignments, quality = 0.643, support = 3.96, residual support = 17.3: * QB ALA 70 - HN GLY 71 2.91 +/- 0.70 88.706% * 97.3314% (0.64 3.96 17.30) = 99.798% kept HG LEU 74 - HN GLY 71 9.27 +/- 2.13 7.748% * 1.9111% (0.27 0.19 0.02) = 0.171% kept HB3 LEU 67 - HN GLY 71 10.76 +/- 1.75 3.546% * 0.7575% (0.99 0.02 0.02) = 0.031% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1076 (7.96, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 4.23, residual support = 14.9: * HN LYS+ 72 - HN GLY 71 3.23 +/- 0.78 95.956% * 97.4010% (0.96 4.23 14.93) = 99.888% kept HN LEU 43 - HN GLY 71 11.74 +/- 3.88 4.044% * 2.5990% (0.25 0.44 0.02) = 0.112% kept Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1077 (9.50, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 3.49, residual support = 17.3: * HN ALA 70 - HN GLY 71 3.62 +/- 0.86 98.949% * 99.4299% (0.94 3.49 17.30) = 99.994% kept HE1 TRP 51 - HN GLY 71 19.23 +/- 4.04 1.051% * 0.5701% (0.94 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.90, 8.37, 103.40 ppm): 6 chemical-shift based assignments, quality = 0.461, support = 1.15, residual support = 0.767: HA SER 69 - HN GLY 71 4.85 +/- 1.10 44.571% * 37.3839% (0.45 1.42 0.96) = 70.360% kept HA ALA 33 - HN GLY 71 9.70 +/- 3.26 14.318% * 17.8324% (0.60 0.50 0.02) = 10.782% kept HA GLN 102 - HN GLY 71 13.06 +/- 2.79 9.429% * 17.9087% (0.60 0.50 0.02) = 7.130% kept HA HIS+ 98 - HN GLY 71 11.54 +/- 3.41 10.905% * 12.5828% (0.45 0.48 0.02) = 5.794% kept HA ILE 19 - HN GLY 71 9.76 +/- 2.55 9.305% * 10.8188% (0.25 0.74 2.12) = 4.251% kept HA ASN 89 - HN GLY 71 11.55 +/- 3.45 11.471% * 3.4734% (0.16 0.37 0.02) = 1.683% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1079 (-0.95, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1080 (10.50, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1081 (9.88, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1082 (5.92, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1083 (0.57, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1084 (-0.39, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1085 (1.38, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1086 (4.85, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1087 (0.84, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1088 (1.98, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (4.77, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1090 (9.35, 9.36, 115.05 ppm): 1 diagonal assignment: * HN THR 24 - HN THR 24 (0.88) kept Peak 1091 (4.78, 9.36, 115.05 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 1.55, residual support = 1.18: HA ASP- 115 - HN THR 24 9.48 +/- 7.47 38.561% * 29.0858% (0.90 1.43 1.16) = 46.585% kept HA PRO 116 - HN THR 24 11.51 +/- 5.09 17.325% * 43.2811% (0.97 1.98 1.46) = 31.144% kept HA LYS+ 113 - HN THR 24 12.43 +/- 6.72 19.970% * 26.0567% (0.95 1.22 0.86) = 21.612% kept HA ASN 89 - HN THR 24 15.25 +/- 3.72 9.869% * 1.5083% (0.25 0.27 0.02) = 0.618% kept HA GLU- 107 - HN THR 24 20.08 +/- 5.28 14.276% * 0.0681% (0.15 0.02 0.02) = 0.040% Distance limit 4.45 A violated in 9 structures by 3.06 A, kept. Peak 1092 (1.54, 9.36, 115.05 ppm): 10 chemical-shift based assignments, quality = 0.883, support = 2.94, residual support = 7.35: QG2 THR 24 - HN THR 24 2.48 +/- 0.74 53.946% * 52.2173% (0.82 3.27 8.99) = 60.301% kept * HB3 LEU 23 - HN THR 24 3.08 +/- 0.95 39.789% * 46.5812% (0.98 2.44 4.88) = 39.676% kept HG13 ILE 29 - HN THR 24 8.10 +/- 1.59 2.387% * 0.2775% (0.71 0.02 0.02) = 0.014% QG2 VAL 80 - HN THR 24 16.83 +/- 4.56 0.335% * 0.3192% (0.82 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN THR 24 14.07 +/- 4.56 1.166% * 0.0851% (0.22 0.02 0.02) = 0.002% HG LEU 43 - HN THR 24 16.78 +/- 2.98 0.515% * 0.1063% (0.27 0.02 0.02) = 0.001% HB3 LEU 90 - HN THR 24 18.44 +/- 4.59 0.223% * 0.2318% (0.59 0.02 0.02) = 0.001% HG LEU 74 - HN THR 24 14.04 +/- 2.90 0.798% * 0.0558% (0.14 0.02 0.02) = 0.001% HG LEU 17 - HN THR 24 14.43 +/- 4.22 0.494% * 0.0669% (0.17 0.02 0.02) = 0.001% HB ILE 19 - HN THR 24 14.83 +/- 1.94 0.347% * 0.0590% (0.15 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.72, 9.36, 115.05 ppm): 2 chemical-shift based assignments, quality = 0.745, support = 0.02, residual support = 0.02: HB ILE 48 - HN THR 24 11.64 +/- 3.48 46.797% * 65.4753% (0.90 0.02 0.02) = 62.521% kept HB3 GLU- 50 - HN THR 24 10.45 +/- 3.42 53.203% * 34.5247% (0.48 0.02 0.02) = 37.479% kept Distance limit 4.71 A violated in 17 structures by 4.20 A, eliminated. Peak unassigned. Peak 1094 (4.09, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.908, support = 0.224, residual support = 0.02: HA ASN 89 - HN THR 24 15.25 +/- 3.72 14.181% * 79.1191% (0.98 0.27 0.02) = 82.400% kept HA LYS+ 44 - HN THR 24 13.72 +/- 2.92 14.568% * 4.3777% (0.72 0.02 0.02) = 4.684% kept HA LYS+ 63 - HN THR 24 16.51 +/- 4.25 12.084% * 4.7451% (0.78 0.02 0.02) = 4.211% kept HB2 SER 49 - HN THR 24 11.42 +/- 3.93 24.037% * 2.0214% (0.33 0.02 0.02) = 3.568% kept HA VAL 105 - HN THR 24 17.67 +/- 3.42 8.309% * 2.6568% (0.44 0.02 0.02) = 1.621% kept HA THR 46 - HN THR 24 13.36 +/- 3.69 15.724% * 1.3193% (0.22 0.02 0.02) = 1.524% kept HA ALA 70 - HN THR 24 20.31 +/- 3.53 4.254% * 4.7451% (0.78 0.02 0.02) = 1.482% kept HB3 SER 77 - HN THR 24 19.76 +/- 4.25 6.843% * 1.0155% (0.17 0.02 0.02) = 0.510% kept Distance limit 5.10 A violated in 17 structures by 3.53 A, eliminated. Peak unassigned. Peak 1095 (1.91, 9.36, 115.05 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 3.89, residual support = 4.84: * HB2 LEU 23 - HN THR 24 2.89 +/- 0.71 73.137% * 79.0737% (0.93 3.92 4.88) = 99.093% kept HB2 PRO 116 - HN THR 24 12.24 +/- 4.23 2.199% * 14.7527% (0.44 1.54 1.46) = 0.556% kept HB ILE 29 - HN THR 24 9.03 +/- 1.47 4.178% * 3.3361% (0.71 0.22 0.02) = 0.239% kept HB3 GLU- 54 - HN THR 24 12.12 +/- 4.16 6.049% * 0.3700% (0.85 0.02 0.02) = 0.038% HB3 GLN 102 - HN THR 24 11.91 +/- 4.75 4.583% * 0.3826% (0.88 0.02 0.02) = 0.030% HB3 MET 118 - HN THR 24 13.50 +/- 5.01 2.223% * 0.3098% (0.71 0.02 0.02) = 0.012% HD3 LYS+ 63 - HN THR 24 16.65 +/- 5.07 1.498% * 0.4228% (0.97 0.02 0.02) = 0.011% HB3 GLU- 56 - HN THR 24 14.29 +/- 3.55 1.180% * 0.4117% (0.95 0.02 0.02) = 0.008% HG2 PRO 112 - HN THR 24 14.33 +/- 4.51 2.778% * 0.1601% (0.37 0.02 0.02) = 0.008% HB3 CYS 123 - HN THR 24 21.59 +/- 6.05 0.512% * 0.2076% (0.48 0.02 0.02) = 0.002% HG2 GLU- 18 - HN THR 24 15.71 +/- 2.69 0.828% * 0.1186% (0.27 0.02 0.02) = 0.002% HB3 PRO 35 - HN THR 24 25.08 +/- 2.55 0.221% * 0.3700% (0.85 0.02 0.02) = 0.001% HB2 GLU- 75 - HN THR 24 17.13 +/- 2.81 0.614% * 0.0844% (0.19 0.02 0.02) = 0.001% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.42, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.766, support = 2.51, residual support = 8.99: * O HB THR 24 - HN THR 24 2.90 +/- 0.53 48.624% * 50.1710% (0.82 10.0 1.78 8.99) = 50.785% kept O HA THR 24 - HN THR 24 2.87 +/- 0.07 48.300% * 48.9370% (0.71 10.0 3.25 8.99) = 49.205% kept HA ASN 89 - HN THR 24 15.25 +/- 3.72 0.476% * 0.6356% (0.69 1.0 0.27 0.02) = 0.006% HA CYS 121 - HN THR 24 18.79 +/- 5.48 0.693% * 0.0650% (0.95 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN THR 24 16.27 +/- 5.59 0.676% * 0.0585% (0.85 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN THR 24 16.36 +/- 3.63 0.463% * 0.0638% (0.93 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN THR 24 17.74 +/- 2.51 0.246% * 0.0574% (0.83 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN THR 24 14.42 +/- 2.35 0.522% * 0.0118% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1098 (4.27, 8.43, 123.78 ppm): 32 chemical-shift based assignments, quality = 0.988, support = 2.21, residual support = 5.79: * O HA PRO 52 - HN ARG+ 53 3.11 +/- 0.39 60.375% * 97.9468% (0.99 10.0 2.21 5.79) = 99.954% kept HA SER 85 - HN CYS 123 14.68 +/- 4.68 3.489% * 0.0986% (1.00 1.0 0.02 0.02) = 0.006% HA GLU- 56 - HN ARG+ 53 8.10 +/- 1.62 6.353% * 0.0515% (0.52 1.0 0.02 0.02) = 0.006% HA PRO 52 - HN CYS 123 23.41 +/- 8.79 3.065% * 0.0986% (1.00 1.0 0.02 0.02) = 0.005% HD3 PRO 59 - HN ARG+ 53 9.83 +/- 2.38 2.965% * 0.0979% (0.99 1.0 0.02 0.02) = 0.005% HA ARG+ 84 - HN CYS 123 15.41 +/- 5.66 2.278% * 0.0967% (0.98 1.0 0.02 0.02) = 0.004% HA VAL 65 - HN ARG+ 53 15.32 +/- 4.13 1.306% * 0.0971% (0.98 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN CYS 123 18.52 +/- 6.30 1.621% * 0.0637% (0.64 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN CYS 123 17.62 +/- 5.02 0.943% * 0.0984% (0.99 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN ARG+ 53 21.29 +/- 5.01 0.988% * 0.0749% (0.76 1.0 0.02 0.02) = 0.001% HA THR 106 - HN CYS 123 16.64 +/- 5.75 1.065% * 0.0678% (0.68 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ARG+ 53 18.07 +/- 4.65 0.760% * 0.0867% (0.87 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN CYS 123 24.92 +/- 8.30 1.248% * 0.0519% (0.52 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 123 15.94 +/- 3.98 0.738% * 0.0874% (0.88 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN CYS 123 24.17 +/- 7.08 0.625% * 0.0986% (1.00 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN CYS 123 18.46 +/- 7.27 0.799% * 0.0754% (0.76 1.0 0.02 0.02) = 0.001% HA SER 85 - HN ARG+ 53 19.56 +/- 4.75 0.449% * 0.0979% (0.99 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN ARG+ 53 11.46 +/- 2.57 2.479% * 0.0172% (0.17 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN ARG+ 53 14.90 +/- 5.31 0.992% * 0.0403% (0.41 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN CYS 123 16.94 +/- 5.16 0.759% * 0.0519% (0.52 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN ARG+ 53 21.72 +/- 5.39 0.386% * 0.0977% (0.99 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN ARG+ 53 21.89 +/- 5.09 0.384% * 0.0960% (0.97 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN CYS 123 18.17 +/- 6.76 1.733% * 0.0195% (0.20 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN ARG+ 53 20.02 +/- 5.72 0.581% * 0.0515% (0.52 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN CYS 123 17.04 +/- 4.14 0.662% * 0.0406% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ARG+ 53 20.69 +/- 3.78 0.339% * 0.0632% (0.64 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 53 21.97 +/- 4.47 0.288% * 0.0673% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN CYS 123 26.75 +/- 4.84 0.147% * 0.0978% (0.99 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN CYS 123 16.11 +/- 5.23 0.874% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 53 23.23 +/- 6.77 0.449% * 0.0194% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN ARG+ 53 19.83 +/- 4.29 0.484% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN CYS 123 25.52 +/- 7.29 0.377% * 0.0173% (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 1099 (1.90, 8.43, 123.78 ppm): 22 chemical-shift based assignments, quality = 0.986, support = 1.03, residual support = 2.93: O HB3 CYS 123 - HN CYS 123 2.86 +/- 0.31 50.154% * 81.8826% (1.00 10.0 1.00 2.22) = 96.512% kept * HB3 GLU- 54 - HN ARG+ 53 5.42 +/- 0.47 8.251% * 15.0432% (0.79 1.0 2.31 27.05) = 2.917% kept HD3 LYS+ 63 - HN ARG+ 53 12.88 +/- 6.59 17.607% * 1.2460% (0.56 1.0 0.27 0.02) = 0.516% kept HB3 CYS 123 - HN ARG+ 53 23.63 +/- 8.84 2.580% * 0.1626% (0.99 1.0 0.02 0.02) = 0.010% HB3 MET 118 - HN CYS 123 12.15 +/- 3.03 1.950% * 0.1512% (0.92 1.0 0.02 0.02) = 0.007% HB3 MET 118 - HN ARG+ 53 17.43 +/- 6.05 1.838% * 0.1501% (0.91 1.0 0.02 0.02) = 0.006% HB3 GLU- 56 - HN ARG+ 53 8.41 +/- 1.72 3.578% * 0.0555% (0.34 1.0 0.02 0.02) = 0.005% HG3 LYS+ 120 - HN CYS 123 8.90 +/- 1.21 2.348% * 0.0797% (0.48 1.0 0.02 0.02) = 0.004% HB3 ARG+ 84 - HN CYS 123 15.67 +/- 5.55 2.199% * 0.0734% (0.45 1.0 0.02 0.02) = 0.004% HB3 GLU- 56 - HN CYS 123 25.16 +/- 8.97 2.515% * 0.0559% (0.34 1.0 0.02 0.02) = 0.003% HG3 LYS+ 120 - HN ARG+ 53 20.77 +/- 7.97 1.728% * 0.0791% (0.48 1.0 0.02 0.02) = 0.003% HB3 GLN 102 - HN CYS 123 16.56 +/- 5.04 0.960% * 0.1252% (0.76 1.0 0.02 0.02) = 0.003% HB3 GLU- 54 - HN CYS 123 23.81 +/- 8.62 0.752% * 0.1311% (0.80 1.0 0.02 0.02) = 0.002% HG2 GLU- 18 - HN CYS 123 17.94 +/- 6.10 0.565% * 0.1512% (0.92 1.0 0.02 0.02) = 0.002% HG2 GLU- 18 - HN ARG+ 53 18.05 +/- 4.18 0.462% * 0.1501% (0.91 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN ARG+ 53 16.90 +/- 4.79 0.496% * 0.1243% (0.76 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN ARG+ 53 10.73 +/- 1.90 1.166% * 0.0502% (0.30 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN ARG+ 53 21.90 +/- 4.95 0.193% * 0.0729% (0.44 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 123 20.52 +/- 5.53 0.266% * 0.0505% (0.31 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 123 25.71 +/- 8.52 0.216% * 0.0365% (0.22 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN CYS 123 29.24 +/- 6.66 0.084% * 0.0927% (0.56 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN ARG+ 53 24.62 +/- 3.77 0.091% * 0.0362% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1100 (4.12, 8.43, 123.78 ppm): 20 chemical-shift based assignments, quality = 0.953, support = 3.61, residual support = 13.2: * O HA ARG+ 53 - HN ARG+ 53 2.81 +/- 0.07 79.401% * 98.7307% (0.95 10.0 3.61 13.24) = 99.980% kept HD2 PRO 59 - HN ARG+ 53 9.98 +/- 2.69 3.828% * 0.0887% (0.86 1.0 0.02 0.02) = 0.004% HA ARG+ 53 - HN CYS 123 22.82 +/- 9.20 3.379% * 0.0994% (0.96 1.0 0.02 0.02) = 0.004% HA THR 46 - HN ARG+ 53 11.73 +/- 2.69 2.988% * 0.0703% (0.68 1.0 0.02 0.02) = 0.003% HB2 SER 88 - HN CYS 123 16.29 +/- 4.72 1.879% * 0.0462% (0.45 1.0 0.02 0.02) = 0.001% HB THR 106 - HN CYS 123 16.99 +/- 6.38 0.911% * 0.0924% (0.89 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 123 15.94 +/- 3.98 0.636% * 0.1018% (0.98 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN ARG+ 53 13.40 +/- 2.44 1.124% * 0.0570% (0.55 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ARG+ 53 18.07 +/- 4.65 0.621% * 0.1011% (0.98 1.0 0.02 0.02) = 0.001% HD2 PRO 59 - HN CYS 123 24.12 +/- 7.53 0.617% * 0.0894% (0.86 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN CYS 123 16.17 +/- 5.89 1.298% * 0.0424% (0.41 1.0 0.02 0.02) = 0.001% HA2 GLY 71 - HN CYS 123 22.46 +/- 6.44 0.590% * 0.0708% (0.68 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN ARG+ 53 16.60 +/- 4.62 0.712% * 0.0459% (0.44 1.0 0.02 0.02) = 0.000% HA THR 46 - HN CYS 123 24.27 +/- 6.01 0.328% * 0.0708% (0.68 1.0 0.02 0.02) = 0.000% HB THR 106 - HN ARG+ 53 22.92 +/- 4.58 0.231% * 0.0917% (0.89 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN ARG+ 53 22.41 +/- 3.88 0.224% * 0.0703% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN ARG+ 53 21.46 +/- 4.50 0.341% * 0.0421% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 123 23.76 +/- 4.90 0.243% * 0.0574% (0.55 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 20.91 +/- 4.32 0.365% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN CYS 123 22.87 +/- 5.65 0.285% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1101 (4.50, 8.43, 123.78 ppm): 16 chemical-shift based assignments, quality = 0.761, support = 1.26, residual support = 2.22: O HA CYS 123 - HN CYS 123 2.86 +/- 0.08 75.556% * 94.9700% (0.76 10.0 1.27 2.22) = 99.493% kept HA LYS+ 55 - HN ARG+ 53 5.77 +/- 0.77 10.730% * 3.2329% (0.98 1.0 0.34 1.64) = 0.481% kept HA CYS 123 - HN ARG+ 53 22.54 +/- 8.64 3.278% * 0.1487% (0.76 1.0 0.02 0.02) = 0.007% HB THR 46 - HN ARG+ 53 12.77 +/- 2.70 2.060% * 0.1928% (0.98 1.0 0.02 0.02) = 0.006% HA SER 77 - HN CYS 123 19.99 +/- 8.24 0.807% * 0.1700% (0.86 1.0 0.02 0.02) = 0.002% HA LYS+ 55 - HN CYS 123 23.93 +/- 7.88 0.703% * 0.1942% (0.99 1.0 0.02 0.02) = 0.002% HA SER 77 - HN ARG+ 53 25.09 +/- 6.03 0.724% * 0.1688% (0.86 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN CYS 123 18.52 +/- 6.30 1.287% * 0.0774% (0.39 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN CYS 123 18.20 +/- 7.80 0.837% * 0.1109% (0.56 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HN CYS 123 20.24 +/- 9.16 1.330% * 0.0605% (0.31 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN CYS 123 15.94 +/- 3.98 0.656% * 0.1167% (0.59 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ARG+ 53 18.07 +/- 4.65 0.582% * 0.1159% (0.59 1.0 0.02 0.02) = 0.001% HB THR 46 - HN CYS 123 23.84 +/- 5.42 0.256% * 0.1942% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN ARG+ 53 23.42 +/- 4.88 0.425% * 0.1102% (0.56 1.0 0.02 0.02) = 0.001% HA VAL 73 - HN ARG+ 53 20.69 +/- 3.78 0.466% * 0.0768% (0.39 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN ARG+ 53 26.32 +/- 5.44 0.302% * 0.0601% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1102 (3.47, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.771, support = 3.27, residual support = 7.26: * HD3 PRO 31 - HN LYS+ 32 5.43 +/- 0.24 27.116% * 58.4659% (0.94 3.33 9.36) = 68.400% kept HA1 GLY 30 - HN LYS+ 32 5.96 +/- 0.65 22.816% * 27.1693% (0.41 3.56 3.16) = 26.746% kept HA ASN 89 - HN LYS+ 32 12.34 +/- 3.60 6.629% * 7.1439% (0.41 0.93 0.02) = 2.043% kept HA ILE 48 - HN LYS+ 32 11.48 +/- 2.43 7.655% * 5.9410% (0.29 1.11 0.65) = 1.962% kept HB3 SER 69 - HN LYS+ 32 8.22 +/- 2.91 18.287% * 0.7570% (0.17 0.23 0.02) = 0.597% kept HA1 GLY 71 - HN LYS+ 32 9.41 +/- 3.77 16.572% * 0.3424% (0.92 0.02 0.02) = 0.245% kept HA VAL 80 - HN LYS+ 32 18.65 +/- 3.70 0.925% * 0.1805% (0.48 0.02 0.02) = 0.007% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.23, residual support = 12.9: * O QB ALA 70 - HN ALA 70 2.70 +/- 0.40 71.365% * 99.8155% (1.00 10.0 2.23 12.89) = 99.988% kept HG3 LYS+ 72 - HN ALA 70 7.00 +/- 1.85 18.108% * 0.0249% (0.25 1.0 0.02 1.88) = 0.006% HB2 LYS+ 72 - HN ALA 70 7.18 +/- 1.29 5.413% * 0.0341% (0.34 1.0 0.02 1.88) = 0.003% HB3 LEU 67 - HN ALA 70 9.04 +/- 0.95 2.482% * 0.0566% (0.57 1.0 0.02 0.02) = 0.002% HG LEU 74 - HN ALA 70 10.43 +/- 1.87 2.037% * 0.0239% (0.24 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN ALA 70 22.18 +/- 5.75 0.593% * 0.0448% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1104 (7.97, 7.97, 120.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (0.71) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 5.47, residual support = 103.1: * O HA LEU 74 - HN LEU 74 2.79 +/- 0.20 61.818% * 85.4411% (1.00 10.0 5.52 104.55) = 98.580% kept HA ASN 89 - HN LEU 74 8.12 +/- 2.31 5.966% * 10.4445% (0.96 1.0 2.55 5.77) = 1.163% kept HA LYS+ 44 - HN LEU 74 13.19 +/- 3.46 3.223% * 3.6654% (0.90 1.0 0.95 1.29) = 0.220% kept HB THR 96 - HN LEU 74 8.96 +/- 3.03 9.080% * 0.0847% (0.99 1.0 0.02 0.32) = 0.014% HB3 CYS 121 - HN LEU 74 16.44 +/- 7.06 4.981% * 0.0837% (0.98 1.0 0.02 1.33) = 0.008% HB3 SER 77 - HN LEU 74 8.87 +/- 1.86 4.246% * 0.0577% (0.67 1.0 0.02 0.02) = 0.005% HA THR 96 - HN LEU 74 8.24 +/- 2.63 4.936% * 0.0484% (0.57 1.0 0.02 0.32) = 0.004% HB2 SER 77 - HN LEU 74 9.61 +/- 1.94 2.770% * 0.0416% (0.49 1.0 0.02 0.02) = 0.002% HA VAL 122 - HN LEU 74 17.12 +/- 6.61 1.445% * 0.0789% (0.92 1.0 0.02 1.81) = 0.002% HA1 GLY 114 - HN LEU 74 13.32 +/- 3.02 0.966% * 0.0351% (0.41 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN LEU 74 15.50 +/- 3.17 0.571% * 0.0189% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1107 (1.17, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 5.93, residual support = 103.5: * O HB2 LEU 74 - HN LEU 74 3.14 +/- 0.59 45.560% * 68.9896% (1.00 10.0 5.52 104.55) = 76.860% kept HG LEU 74 - HN LEU 74 3.63 +/- 0.70 35.206% * 25.4870% (0.98 1.0 7.57 104.55) = 21.942% kept HB ILE 68 - HN LEU 74 8.50 +/- 2.77 9.053% * 5.3369% (0.61 1.0 2.55 15.13) = 1.181% kept QG2 THR 106 - HN LEU 74 10.34 +/- 3.01 7.666% * 0.0676% (0.98 1.0 0.02 1.92) = 0.013% HB3 LYS+ 66 - HN LEU 74 13.51 +/- 3.76 1.950% * 0.0688% (1.00 1.0 0.02 0.34) = 0.003% HG3 PRO 59 - HN LEU 74 18.24 +/- 4.23 0.564% * 0.0501% (0.73 1.0 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1108 (1.26, 8.45, 129.16 ppm): 4 chemical-shift based assignments, quality = 0.574, support = 5.7, residual support = 104.5: * O HB3 LEU 74 - HN LEU 74 3.50 +/- 0.42 50.842% * 57.2296% (0.41 10.0 4.41 104.55) = 59.150% kept HG LEU 74 - HN LEU 74 3.63 +/- 0.70 47.148% * 42.6172% (0.81 1.0 7.57 104.55) = 40.846% kept HG2 LYS+ 32 - HN LEU 74 12.37 +/- 1.92 1.600% * 0.1317% (0.95 1.0 0.02 0.02) = 0.004% HB2 LYS+ 55 - HN LEU 74 19.84 +/- 3.91 0.410% * 0.0215% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.65, residual support = 104.6: * QD1 LEU 74 - HN LEU 74 2.50 +/- 0.88 100.000% *100.0000% (1.00 5.65 104.55) = 100.000% kept Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1110 (2.52, 8.26, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.368, support = 2.2, residual support = 15.1: O HB2 ASP- 115 - HN ASP- 115 3.49 +/- 0.47 93.586% * 99.3862% (0.37 10.0 2.20 15.12) = 99.988% kept HA1 GLY 58 - HN ASP- 115 15.22 +/- 4.53 3.300% * 0.2414% (0.89 1.0 0.02 0.02) = 0.009% HB3 LYS+ 81 - HN ASP- 115 15.75 +/- 3.37 2.062% * 0.0903% (0.33 1.0 0.02 0.02) = 0.002% HB2 ASP- 36 - HN ASP- 115 23.95 +/- 4.71 0.508% * 0.2297% (0.85 1.0 0.02 0.02) = 0.001% HG3 PRO 35 - HN ASP- 115 22.67 +/- 3.73 0.544% * 0.0524% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1111 (9.50, 9.50, 128.89 ppm): 1 diagonal assignment: * HE1 TRP 51 - HE1 TRP 51 (1.00) kept Peak 1112 (7.31, 9.50, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 1.77, residual support = 64.4: * O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 89.921% * 98.9557% (0.45 10.0 1.77 64.39) = 99.982% kept HN VAL 47 - HE1 TRP 51 11.54 +/- 1.73 1.843% * 0.2357% (0.95 1.0 0.02 4.69) = 0.005% HN ILE 48 - HE1 TRP 51 10.72 +/- 1.72 2.584% * 0.1213% (0.49 1.0 0.02 2.17) = 0.004% HN ARG+ 84 - HE1 TRP 51 18.82 +/- 5.75 0.982% * 0.2405% (0.97 1.0 0.02 0.02) = 0.003% HZ PHE 34 - HE1 TRP 51 15.00 +/- 3.25 1.912% * 0.1117% (0.45 1.0 0.02 0.02) = 0.002% QD PHE 34 - HE1 TRP 51 15.75 +/- 2.86 0.946% * 0.2235% (0.90 1.0 0.02 0.02) = 0.002% QE PHE 34 - HE1 TRP 51 14.12 +/- 2.83 1.812% * 0.1117% (0.45 1.0 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1113 (7.14, 9.50, 128.89 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.94, residual support = 64.4: * O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 100.000% *100.0000% (0.57 10.0 1.94 64.39) = 100.000% kept Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.80, 9.50, 128.89 ppm): 8 chemical-shift based assignments, quality = 0.89, support = 0.454, residual support = 0.287: HA2 GLY 58 - HE1 TRP 51 9.54 +/- 4.30 17.087% * 50.4398% (0.97 0.60 0.34) = 53.415% kept HA1 GLY 58 - HE1 TRP 51 8.77 +/- 4.04 22.060% * 21.7930% (0.88 0.28 0.34) = 29.795% kept HB3 ASN 57 - HE1 TRP 51 11.20 +/- 3.81 9.500% * 22.0130% (0.65 0.39 0.02) = 12.961% kept HB3 ASN 89 - HE1 TRP 51 14.77 +/- 5.90 12.994% * 1.4652% (0.84 0.02 0.02) = 1.180% kept HE3 LYS+ 32 - HE1 TRP 51 17.15 +/- 4.60 9.306% * 1.5732% (0.90 0.02 0.02) = 0.907% kept HB2 ASN 119 - HE1 TRP 51 16.39 +/- 6.76 11.860% * 1.1348% (0.65 0.02 0.02) = 0.834% kept HE3 LYS+ 111 - HE1 TRP 51 18.37 +/- 6.30 9.691% * 1.2738% (0.73 0.02 0.02) = 0.765% kept HB3 ASN 119 - HE1 TRP 51 17.20 +/- 6.57 7.502% * 0.3072% (0.18 0.02 0.02) = 0.143% kept Distance limit 5.50 A violated in 5 structures by 1.03 A, kept. Not enough total support, support cutoff is 0.56 Peak unassigned. Peak 1115 (2.22, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.771, support = 1.31, residual support = 9.31: HB2 GLU- 50 - HE1 TRP 51 8.34 +/- 1.78 10.838% * 45.8594% (0.92 1.78 13.72) = 45.742% kept HG3 GLU- 54 - HE1 TRP 51 7.70 +/- 3.48 18.879% * 13.4803% (0.41 1.18 0.71) = 23.422% kept HB3 PRO 52 - HE1 TRP 51 8.43 +/- 1.63 9.640% * 22.8437% (0.98 0.84 14.07) = 20.267% kept HG2 GLU- 56 - HE1 TRP 51 10.30 +/- 3.39 4.572% * 11.5665% (0.53 0.79 0.02) = 4.866% kept HA1 GLY 58 - HE1 TRP 51 8.77 +/- 4.04 15.391% * 2.9157% (0.37 0.28 0.34) = 4.130% kept HG3 MET 118 - HE1 TRP 51 14.86 +/- 6.31 9.953% * 0.5580% (1.00 0.02 0.02) = 0.511% kept HG3 GLU- 109 - HE1 TRP 51 19.38 +/- 8.24 9.630% * 0.4660% (0.84 0.02 0.02) = 0.413% kept HG3 GLU- 18 - HE1 TRP 51 15.39 +/- 5.11 7.687% * 0.5385% (0.97 0.02 0.02) = 0.381% kept HB2 LYS+ 113 - HE1 TRP 51 14.12 +/- 6.39 9.008% * 0.1551% (0.28 0.02 0.02) = 0.129% kept HG3 GLU- 107 - HE1 TRP 51 20.21 +/- 6.95 1.086% * 0.5278% (0.95 0.02 0.02) = 0.053% HG3 MET 126 - HE1 TRP 51 24.31 +/- 8.88 1.243% * 0.4264% (0.76 0.02 0.02) = 0.049% HG3 GLU- 75 - HE1 TRP 51 19.02 +/- 3.85 0.577% * 0.4660% (0.84 0.02 0.02) = 0.025% HG2 MET 126 - HE1 TRP 51 24.41 +/- 9.06 1.198% * 0.0861% (0.15 0.02 0.02) = 0.009% HB VAL 80 - HE1 TRP 51 22.20 +/- 4.96 0.299% * 0.1104% (0.20 0.02 0.02) = 0.003% Distance limit 5.35 A violated in 0 structures by 0.02 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 13 chemical-shift based assignments, quality = 0.885, support = 0.72, residual support = 7.82: HB3 GLU- 54 - HE1 TRP 51 6.98 +/- 3.34 22.882% * 38.1280% (0.87 0.94 0.71) = 54.422% kept HB2 LEU 23 - HE1 TRP 51 6.82 +/- 1.73 16.116% * 21.2297% (0.95 0.48 32.56) = 21.342% kept HB3 GLU- 56 - HE1 TRP 51 10.16 +/- 3.32 9.554% * 24.3075% (0.97 0.54 0.02) = 14.487% kept HB ILE 29 - HE1 TRP 51 8.88 +/- 2.28 11.529% * 11.4072% (0.73 0.34 5.87) = 8.203% kept HB3 GLN 102 - HE1 TRP 51 13.01 +/- 5.66 9.805% * 0.8389% (0.90 0.02 0.02) = 0.513% kept HD3 LYS+ 63 - HE1 TRP 51 14.44 +/- 5.76 8.677% * 0.9271% (0.99 0.02 0.02) = 0.502% kept HB3 MET 118 - HE1 TRP 51 14.81 +/- 6.16 4.357% * 0.6792% (0.73 0.02 0.02) = 0.185% kept HG2 PRO 112 - HE1 TRP 51 14.93 +/- 4.80 5.424% * 0.3511% (0.38 0.02 0.02) = 0.119% kept HG2 GLU- 18 - HE1 TRP 51 15.22 +/- 4.94 7.016% * 0.2601% (0.28 0.02 0.02) = 0.114% kept HB2 PRO 116 - HE1 TRP 51 13.51 +/- 4.59 2.224% * 0.4194% (0.45 0.02 0.02) = 0.058% HB3 CYS 123 - HE1 TRP 51 21.70 +/- 7.59 0.989% * 0.4553% (0.49 0.02 0.02) = 0.028% HB2 GLU- 75 - HE1 TRP 51 18.62 +/- 3.49 1.177% * 0.1851% (0.20 0.02 0.02) = 0.014% HB3 PRO 35 - HE1 TRP 51 23.69 +/- 3.51 0.250% * 0.8114% (0.87 0.02 0.02) = 0.013% Distance limit 5.04 A violated in 0 structures by 0.07 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.412, support = 1.85, residual support = 7.47: * HB3 ARG+ 53 - HE1 TRP 51 5.77 +/- 2.64 49.355% * 38.4040% (0.41 1.49 1.83) = 52.077% kept HB3 GLU- 50 - HE1 TRP 51 7.65 +/- 1.95 29.446% * 58.6850% (0.41 2.27 13.72) = 47.477% kept HB3 GLU- 18 - HE1 TRP 51 15.00 +/- 5.17 13.433% * 0.5171% (0.41 0.02 0.02) = 0.191% kept HB VAL 94 - HE1 TRP 51 18.18 +/- 4.87 3.831% * 1.2329% (0.98 0.02 0.02) = 0.130% kept HB2 ARG+ 84 - HE1 TRP 51 18.39 +/- 5.92 3.935% * 1.1611% (0.92 0.02 0.02) = 0.126% kept Distance limit 4.86 A violated in 0 structures by 0.20 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 10 chemical-shift based assignments, quality = 0.992, support = 1.05, residual support = 3.78: HG3 LYS+ 55 - HE1 TRP 51 8.99 +/- 2.59 23.655% * 90.1567% (1.00 1.09 3.95) = 95.834% kept HD3 LYS+ 113 - HE1 TRP 51 14.38 +/- 5.84 15.389% * 1.6432% (1.00 0.02 0.02) = 1.136% kept HB3 LYS+ 60 - HE1 TRP 51 13.09 +/- 3.38 11.149% * 1.5202% (0.92 0.02 0.02) = 0.762% kept HG LEU 90 - HE1 TRP 51 17.73 +/- 6.47 10.324% * 1.4285% (0.87 0.02 0.02) = 0.663% kept HD3 LYS+ 44 - HE1 TRP 51 15.19 +/- 3.51 8.883% * 1.3756% (0.84 0.02 0.02) = 0.549% kept HG3 LYS+ 108 - HE1 TRP 51 21.27 +/- 6.80 6.285% * 1.3756% (0.84 0.02 0.02) = 0.388% kept HG LEU 74 - HE1 TRP 51 15.07 +/- 3.61 8.485% * 0.5844% (0.35 0.02 0.02) = 0.223% kept QB ALA 42 - HE1 TRP 51 14.14 +/- 2.00 7.009% * 0.5617% (0.34 0.02 0.02) = 0.177% kept QG2 THR 38 - HE1 TRP 51 15.47 +/- 2.51 5.545% * 0.6770% (0.41 0.02 0.02) = 0.169% kept QB ALA 37 - HE1 TRP 51 19.51 +/- 3.14 3.277% * 0.6770% (0.41 0.02 0.02) = 0.100% Distance limit 5.50 A violated in 13 structures by 1.74 A, kept. Peak 1119 (9.29, 9.30, 121.49 ppm): 1 diagonal assignment: * HN ILE 29 - HN ILE 29 (0.80) kept Peak 1120 (4.31, 9.30, 121.49 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 5.64, residual support = 74.6: * O HA ILE 29 - HN ILE 29 2.87 +/- 0.05 88.809% * 99.5692% (1.00 10.0 5.64 74.58) = 99.992% kept HA ASN 89 - HN ILE 29 12.09 +/- 3.20 2.798% * 0.0843% (0.84 1.0 0.02 0.02) = 0.003% HA PRO 104 - HN ILE 29 13.24 +/- 2.70 1.744% * 0.0864% (0.86 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN ILE 29 12.92 +/- 2.19 1.495% * 0.0848% (0.85 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN ILE 29 14.70 +/- 3.36 1.006% * 0.0893% (0.89 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN ILE 29 14.45 +/- 4.00 1.881% * 0.0409% (0.41 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN ILE 29 14.39 +/- 3.24 1.726% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ILE 29 17.33 +/- 2.69 0.539% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1121 (5.96, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 4.55, residual support = 30.9: * O HA ASP- 28 - HN ILE 29 2.38 +/- 0.13 100.000% *100.0000% (0.28 10.0 4.55 30.89) = 100.000% kept Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1124 (0.83, 9.30, 121.49 ppm): 11 chemical-shift based assignments, quality = 0.985, support = 5.1, residual support = 72.7: * QD1 ILE 29 - HN ILE 29 3.53 +/- 0.75 41.973% * 88.4530% (1.00 5.22 74.58) = 97.316% kept QD2 LEU 17 - HN ILE 29 8.79 +/- 3.75 11.392% * 7.1932% (0.57 0.75 4.02) = 2.148% kept HG LEU 74 - HN ILE 29 9.76 +/- 2.38 3.993% * 1.5278% (0.38 0.24 0.02) = 0.160% kept HB ILE 101 - HN ILE 29 10.96 +/- 2.24 3.762% * 1.0658% (0.41 0.15 0.02) = 0.105% kept QD2 LEU 67 - HN ILE 29 7.96 +/- 2.08 10.563% * 0.3726% (0.22 0.10 0.02) = 0.103% kept HG2 LYS+ 113 - HN ILE 29 13.94 +/- 5.14 5.488% * 0.2939% (0.87 0.02 0.02) = 0.042% HG3 LYS+ 113 - HN ILE 29 14.01 +/- 5.04 4.936% * 0.2327% (0.69 0.02 0.02) = 0.030% QD2 LEU 90 - HN ILE 29 11.88 +/- 3.87 6.163% * 0.1519% (0.45 0.02 0.02) = 0.025% HG2 LYS+ 117 - HN ILE 29 14.39 +/- 5.01 3.745% * 0.2460% (0.73 0.02 0.02) = 0.024% HG3 LYS+ 117 - HN ILE 29 14.64 +/- 4.96 4.688% * 0.1918% (0.57 0.02 0.02) = 0.024% QG1 VAL 94 - HN ILE 29 11.56 +/- 2.64 3.297% * 0.2713% (0.80 0.02 0.02) = 0.023% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.997, support = 5.87, residual support = 73.8: * O HB ILE 29 - HN ILE 29 3.07 +/- 0.62 54.874% * 91.9601% (1.00 10.0 5.92 74.58) = 98.838% kept HB2 LEU 23 - HN ILE 29 6.99 +/- 1.57 7.804% * 7.4057% (0.90 1.0 1.80 10.67) = 1.132% kept HG3 PRO 31 - HN ILE 29 6.49 +/- 1.78 15.832% * 0.0345% (0.37 1.0 0.02 0.29) = 0.011% HB2 PRO 116 - HN ILE 29 12.76 +/- 3.06 2.748% * 0.0825% (0.90 1.0 0.02 0.02) = 0.004% HD3 LYS+ 63 - HN ILE 29 14.97 +/- 3.89 2.557% * 0.0595% (0.65 1.0 0.02 0.02) = 0.003% HB3 LYS+ 55 - HN ILE 29 12.33 +/- 3.32 3.156% * 0.0378% (0.41 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN ILE 29 10.21 +/- 2.43 2.531% * 0.0412% (0.45 1.0 0.02 0.02) = 0.002% HB3 GLU- 56 - HN ILE 29 14.59 +/- 3.37 1.104% * 0.0798% (0.87 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN ILE 29 12.02 +/- 3.10 5.374% * 0.0142% (0.15 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN ILE 29 15.07 +/- 2.47 0.738% * 0.0768% (0.83 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN ILE 29 13.71 +/- 2.64 0.904% * 0.0558% (0.61 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN ILE 29 14.13 +/- 3.49 0.933% * 0.0378% (0.41 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN ILE 29 15.63 +/- 3.89 1.124% * 0.0256% (0.28 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN ILE 29 18.94 +/- 1.25 0.322% * 0.0887% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1127 (6.64, 6.64, 110.14 ppm): 1 diagonal assignment: * HE21 GLN 102 - HE21 GLN 102 (0.98) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 1 diagonal assignment: * HN ASN 89 - HN ASN 89 (0.91) kept Peak 1130 (4.68, 8.28, 120.11 ppm): 6 chemical-shift based assignments, quality = 0.357, support = 5.15, residual support = 31.4: * O HA ASN 89 - HN ASN 89 2.62 +/- 0.26 91.181% * 99.0867% (0.36 10.0 5.15 31.36) = 99.982% kept HA ASN 119 - HN ASN 89 12.53 +/- 3.40 3.086% * 0.2720% (0.98 1.0 0.02 0.02) = 0.009% HA TYR 83 - HN ASN 89 10.21 +/- 1.86 2.085% * 0.2183% (0.79 1.0 0.02 0.02) = 0.005% HA LYS+ 120 - HN ASN 89 13.04 +/- 4.08 2.418% * 0.0758% (0.27 1.0 0.02 0.02) = 0.002% HA THR 61 - HN ASN 89 18.46 +/- 3.37 0.403% * 0.2631% (0.95 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN ASN 89 19.12 +/- 5.26 0.826% * 0.0841% (0.30 1.0 0.02 0.02) = 0.001% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1131 (7.31, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (6.82, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1133 (6.82, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1134 (7.32, 6.82, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1135 (4.26, 8.82, 115.02 ppm): 17 chemical-shift based assignments, quality = 0.963, support = 3.25, residual support = 9.8: * O HA GLU- 56 - HN ASN 57 3.29 +/- 0.37 39.381% * 92.0796% (0.97 10.0 3.30 10.03) = 97.693% kept HD3 PRO 59 - HN ASN 57 5.18 +/- 1.50 21.387% * 3.0517% (0.59 1.0 1.08 0.02) = 1.758% kept HA PRO 59 - HN ASN 57 6.81 +/- 0.69 5.005% * 3.4561% (0.67 1.0 1.08 0.02) = 0.466% kept HA VAL 65 - HN ASN 57 11.99 +/- 3.42 2.733% * 0.7256% (0.67 1.0 0.23 0.02) = 0.053% HA PRO 52 - HN ASN 57 7.99 +/- 2.14 6.796% * 0.0563% (0.59 1.0 0.02 0.02) = 0.010% HA SER 49 - HN ASN 57 9.66 +/- 3.46 11.556% * 0.0184% (0.19 1.0 0.02 0.02) = 0.006% HA GLU- 54 - HN ASN 57 6.99 +/- 1.34 7.627% * 0.0232% (0.24 1.0 0.02 0.02) = 0.005% HA LYS+ 108 - HN ASN 57 24.13 +/- 7.62 1.025% * 0.0675% (0.71 1.0 0.02 0.02) = 0.002% HA2 GLY 114 - HN ASN 57 16.31 +/- 4.19 0.657% * 0.0879% (0.93 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN ASN 57 21.21 +/- 7.10 1.087% * 0.0526% (0.55 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN ASN 57 18.37 +/- 5.82 0.643% * 0.0836% (0.88 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN ASN 57 21.39 +/- 4.52 0.217% * 0.0897% (0.95 1.0 0.02 0.02) = 0.001% HA SER 85 - HN ASN 57 20.32 +/- 5.66 0.308% * 0.0563% (0.59 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN ASN 57 17.20 +/- 4.79 0.883% * 0.0163% (0.17 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN ASN 57 22.62 +/- 5.89 0.212% * 0.0675% (0.71 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 57 20.29 +/- 4.01 0.217% * 0.0516% (0.54 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ASN 57 22.40 +/- 5.27 0.267% * 0.0163% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1136 (7.06, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1137 (7.63, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1138 (7.63, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1139 (7.06, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1140 (2.83, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1141 (2.83, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (8.95, 8.94, 125.29 ppm): 1 diagonal assignment: * HN ARG+ 22 - HN ARG+ 22 (0.98) kept Peak 1143 (2.93, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 0.643, residual support = 0.306: HE3 LYS+ 60 - HN PHE 21 12.50 +/- 3.85 24.169% * 68.3551% (0.87 0.89 0.41) = 52.676% kept HG3 MET 97 - HN PHE 21 9.09 +/- 3.31 47.579% * 30.5344% (0.92 0.37 0.20) = 46.323% kept HA1 GLY 58 - HN PHE 21 11.70 +/- 3.13 28.252% * 1.1105% (0.63 0.02 0.02) = 1.000% kept Distance limit 5.03 A violated in 12 structures by 2.27 A, kept. Peak 1144 (1.91, 8.94, 123.00 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 4.09, residual support = 38.4: * HB ILE 29 - HN PHE 21 3.66 +/- 1.41 51.681% * 84.7254% (0.61 4.20 39.40) = 97.359% kept HB2 LEU 23 - HN PHE 21 7.39 +/- 1.31 9.327% * 7.0487% (0.87 0.24 0.02) = 1.462% kept HB2 PRO 116 - HN PHE 21 12.21 +/- 3.30 9.870% * 3.7907% (0.34 0.33 0.02) = 0.832% kept HB3 GLN 102 - HN PHE 21 8.98 +/- 2.57 14.376% * 0.6422% (0.96 0.02 0.02) = 0.205% kept HD3 LYS+ 63 - HN PHE 21 16.18 +/- 3.80 2.801% * 0.6640% (1.00 0.02 0.02) = 0.041% HG2 GLU- 18 - HN PHE 21 9.26 +/- 1.22 5.015% * 0.2498% (0.37 0.02 0.02) = 0.028% HB3 GLU- 56 - HN PHE 21 15.53 +/- 3.07 1.465% * 0.5968% (0.90 0.02 0.02) = 0.019% HB3 GLU- 54 - HN PHE 21 14.78 +/- 3.33 1.220% * 0.6295% (0.94 0.02 0.02) = 0.017% HB3 MET 118 - HN PHE 21 15.26 +/- 3.47 1.182% * 0.5558% (0.83 0.02 0.02) = 0.015% HB3 PRO 35 - HN PHE 21 17.46 +/- 1.54 0.760% * 0.5086% (0.76 0.02 0.02) = 0.009% HB3 CYS 123 - HN PHE 21 20.62 +/- 5.46 0.769% * 0.4036% (0.61 0.02 0.02) = 0.007% HG2 PRO 112 - HN PHE 21 14.79 +/- 2.46 1.535% * 0.1850% (0.28 0.02 0.02) = 0.006% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1145 (0.87, 6.90, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1146 (5.35, 8.71, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1150 (3.84, 8.21, 118.40 ppm): 10 chemical-shift based assignments, quality = 0.4, support = 5.83, residual support = 31.1: O HA LYS+ 44 - HN GLU- 45 3.15 +/- 0.43 37.475% * 61.9532% (0.50 10.0 6.65 26.03) = 59.692% kept * O HA GLU- 45 - HN GLU- 45 2.79 +/- 0.12 50.374% * 30.5329% (0.25 10.0 4.68 39.28) = 39.545% kept HA ILE 48 - HN GLU- 45 7.07 +/- 1.02 4.151% * 7.0768% (0.56 1.0 2.06 0.80) = 0.755% kept HB3 SER 41 - HN GLU- 45 7.40 +/- 1.33 4.510% * 0.0273% (0.22 1.0 0.02 0.02) = 0.003% HD3 PRO 116 - HN GLU- 45 17.04 +/- 3.92 0.946% * 0.0792% (0.64 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN GLU- 45 15.99 +/- 2.86 0.409% * 0.1079% (0.87 1.0 0.02 0.02) = 0.001% HD3 PRO 86 - HN GLU- 45 17.29 +/- 3.25 0.364% * 0.0743% (0.60 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HN GLU- 45 19.71 +/- 3.86 0.243% * 0.1023% (0.83 1.0 0.02 0.02) = 0.001% HA VAL 87 - HN GLU- 45 18.02 +/- 5.03 1.070% * 0.0189% (0.15 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN GLU- 45 16.43 +/- 3.45 0.458% * 0.0273% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1151 (0.09, 7.30, 114.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1152 (8.24, 8.24, 123.72 ppm): 1 diagonal assignment: * HN LEU 67 - HN LEU 67 (0.99) kept Peak 1153 (5.56, 9.25, 131.84 ppm): 1 chemical-shift based assignment, quality = 0.941, support = 0.02, residual support = 0.02: * HA LEU 67 - HN ILE 100 11.06 +/- 3.54 100.000% *100.0000% (0.94 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 18 structures by 5.76 A, eliminated. Peak unassigned. Peak 1154 (4.06, 7.40, 116.14 ppm): 6 chemical-shift based assignments, quality = 0.485, support = 3.43, residual support = 20.1: O HA LYS+ 63 - HN GLU- 64 3.24 +/- 0.42 91.019% * 94.5223% (0.48 10.0 3.44 20.11) = 99.808% kept HB2 SER 49 - HN GLU- 64 11.07 +/- 2.00 3.194% * 4.9104% (0.92 1.0 0.55 0.02) = 0.182% kept HA LYS+ 44 - HN GLU- 64 11.13 +/- 2.59 4.174% * 0.1660% (0.85 1.0 0.02 0.02) = 0.008% HA ASN 89 - HN GLU- 64 19.63 +/- 2.71 0.498% * 0.1942% (1.00 1.0 0.02 0.02) = 0.001% HB3 SER 85 - HN GLU- 64 21.58 +/- 3.46 0.430% * 0.1334% (0.68 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN GLU- 64 23.16 +/- 5.76 0.684% * 0.0738% (0.38 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.43, 7.40, 116.14 ppm): 8 chemical-shift based assignments, quality = 0.632, support = 3.39, residual support = 8.42: HA VAL 62 - HN GLU- 64 4.28 +/- 1.05 62.559% * 89.2762% (0.64 3.44 8.60) = 97.660% kept HA ILE 48 - HN GLU- 64 8.20 +/- 1.55 15.966% * 7.8201% (0.16 1.20 0.75) = 2.183% kept HB2 SER 69 - HN GLU- 64 13.11 +/- 2.09 4.795% * 0.7739% (0.96 0.02 0.02) = 0.065% HA THR 39 - HN GLU- 64 17.00 +/- 2.69 3.633% * 0.8001% (0.99 0.02 0.02) = 0.051% HB3 TRP 51 - HN GLU- 64 12.76 +/- 3.95 9.978% * 0.1237% (0.15 0.02 0.02) = 0.022% HB THR 79 - HN GLU- 64 26.17 +/- 5.91 0.739% * 0.7586% (0.94 0.02 0.02) = 0.010% HA ASN 89 - HN GLU- 64 19.63 +/- 2.71 1.282% * 0.2886% (0.36 0.02 0.02) = 0.006% HA VAL 80 - HN GLU- 64 24.41 +/- 5.75 1.047% * 0.1587% (0.20 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1157 (4.96, 8.87, 121.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA ILE 68 - HN ILE 68 Peak unassigned. Peak 1158 (4.92, 8.74, 127.82 ppm): 4 chemical-shift based assignments, quality = 0.852, support = 2.64, residual support = 23.0: HA GLN 102 - HN ILE 101 5.03 +/- 0.43 56.973% * 59.0812% (0.87 2.89 27.81) = 80.413% kept HA HIS+ 98 - HN ILE 101 7.65 +/- 1.31 20.644% * 31.4904% (0.96 1.38 3.43) = 15.530% kept HA ASN 89 - HN ILE 101 9.17 +/- 2.01 18.661% * 9.0189% (0.14 2.66 3.15) = 4.021% kept HA ALA 33 - HN ILE 101 13.70 +/- 2.56 3.722% * 0.4095% (0.87 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1159 (4.73, 8.30, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 0.02, residual support = 0.105: HA PRO 31 - HN VAL 99 10.71 +/- 2.00 25.055% * 34.7643% (0.70 0.02 0.23) = 40.457% kept HA2 GLY 30 - HN VAL 99 10.46 +/- 2.21 28.055% * 22.6900% (0.45 0.02 0.02) = 29.568% kept HA VAL 40 - HN VAL 99 13.74 +/- 4.67 22.064% * 13.6708% (0.27 0.02 0.02) = 14.010% kept HA ASN 89 - HN VAL 99 12.50 +/- 1.53 16.018% * 12.3986% (0.25 0.02 0.02) = 9.225% kept HA MET 118 - HN VAL 99 17.69 +/- 4.45 8.807% * 16.4763% (0.33 0.02 0.02) = 6.740% kept Distance limit 4.98 A violated in 17 structures by 3.12 A, eliminated. Peak unassigned. Peak 1160 (8.96, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.854, support = 3.25, residual support = 7.33: * T HN MET 97 - HN LYS+ 20 7.96 +/- 3.32 18.908% * 78.6544% (0.96 10.00 3.01 6.02) = 71.889% kept HN PHE 21 - HN LYS+ 20 4.23 +/- 0.41 45.793% * 9.8727% (0.53 1.00 4.60 13.66) = 21.854% kept HN ARG+ 22 - HN LYS+ 20 6.67 +/- 1.00 15.800% * 3.9407% (0.73 1.00 1.33 0.60) = 3.010% kept HN LEU 17 - HN LYS+ 20 7.50 +/- 1.57 12.621% * 2.6767% (0.83 1.00 0.79 0.02) = 1.633% kept HN THR 96 - HN LYS+ 20 9.59 +/- 2.99 6.878% * 4.8555% (0.65 1.00 1.84 0.02) = 1.614% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1161 (4.97, 9.47, 124.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA SER 69 - HN HIS+ 98 Peak unassigned. Peak 1162 (3.97, 8.60, 125.48 ppm): 8 chemical-shift based assignments, quality = 0.917, support = 1.68, residual support = 1.47: HA ASN 89 - HN LYS+ 20 8.90 +/- 2.71 20.847% * 58.5522% (0.98 2.22 2.30) = 60.841% kept HA LYS+ 44 - HN LYS+ 20 8.66 +/- 2.33 22.751% * 19.9606% (0.99 0.75 0.21) = 22.635% kept HB THR 95 - HN LYS+ 20 10.16 +/- 3.58 19.178% * 15.7455% (0.57 1.03 0.20) = 15.051% kept HA ALA 93 - HN LYS+ 20 12.75 +/- 2.32 4.649% * 4.6588% (0.80 0.22 0.02) = 1.079% kept HB3 SER 77 - HN LYS+ 20 14.13 +/- 2.40 5.322% * 0.5342% (0.99 0.02 0.02) = 0.142% kept HA1 GLY 92 - HN LYS+ 20 12.64 +/- 2.65 9.112% * 0.3047% (0.57 0.02 0.02) = 0.138% kept HA1 GLY 114 - HN LYS+ 20 11.87 +/- 3.07 10.119% * 0.1496% (0.28 0.02 0.02) = 0.075% HB THR 39 - HN LYS+ 20 12.88 +/- 2.45 8.021% * 0.0943% (0.17 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 4 structures by 0.56 A, kept. Peak 1163 (4.69, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.348, support = 1.74, residual support = 2.44: HA2 GLY 30 - HN LYS+ 20 5.68 +/- 2.38 52.772% * 35.3011% (0.34 1.32 2.59) = 51.719% kept HA ASN 89 - HN LYS+ 20 8.90 +/- 2.71 28.042% * 61.2906% (0.35 2.22 2.30) = 47.716% kept HA THR 61 - HN LYS+ 20 12.92 +/- 2.19 7.161% * 1.4502% (0.92 0.02 0.02) = 0.288% kept HA TYR 83 - HN LYS+ 20 13.28 +/- 3.07 8.755% * 0.6459% (0.41 0.02 0.02) = 0.157% kept HA ASN 119 - HN LYS+ 20 16.41 +/- 3.61 3.269% * 1.3122% (0.83 0.02 0.02) = 0.119% kept Distance limit 5.02 A violated in 4 structures by 0.60 A, kept. Peak 1164 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.76) kept Peak 1165 (8.76, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.328, support = 0.637, residual support = 0.596: HN ILE 101 - HN ARG+ 22 8.59 +/- 2.61 32.966% * 61.5022% (0.28 1.00 0.76 0.71) = 83.843% kept * T HN THR 95 - HN ARG+ 22 14.16 +/- 2.44 8.493% * 24.0799% (0.41 10.00 0.02 0.02) = 8.457% kept HN VAL 62 - HN ARG+ 22 12.29 +/- 2.88 17.947% * 5.6527% (0.97 1.00 0.02 0.02) = 4.195% kept HN PHE 34 - HN ARG+ 22 14.87 +/- 1.84 5.804% * 5.8443% (1.00 1.00 0.02 0.02) = 1.403% kept HN SER 69 - HN ARG+ 22 11.81 +/- 2.37 18.115% * 1.4605% (0.25 1.00 0.02 0.02) = 1.094% kept HN GLU- 56 - HN ARG+ 22 12.97 +/- 3.40 16.675% * 1.4605% (0.25 1.00 0.02 0.02) = 1.007% kept Distance limit 5.48 A violated in 7 structures by 1.42 A, kept. Peak 1166 (8.94, 8.78, 126.61 ppm): 5 chemical-shift based assignments, quality = 0.929, support = 3.95, residual support = 13.9: HN THR 96 - HN THR 95 4.07 +/- 0.48 51.243% * 76.7280% (0.98 1.00 4.23 15.26) = 90.735% kept HN MET 97 - HN THR 95 5.88 +/- 0.79 21.646% * 11.0517% (0.48 1.00 1.25 1.06) = 5.521% kept HN LEU 17 - HN THR 95 9.75 +/- 4.55 21.800% * 6.8358% (0.30 1.00 1.22 0.02) = 3.439% kept * T HN ARG+ 22 - HN THR 95 14.16 +/- 2.44 2.063% * 3.5947% (0.97 10.00 0.02 0.02) = 0.171% kept HN PHE 21 - HN THR 95 12.49 +/- 2.64 3.247% * 1.7899% (0.96 1.00 0.10 0.02) = 0.134% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1167 (7.90, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 3.24, residual support = 8.07: * HN LYS+ 44 - HN LEU 43 2.77 +/- 0.24 98.909% * 99.5835% (0.54 3.24 8.07) = 99.995% kept HN LEU 90 - HN LEU 43 16.32 +/- 3.30 1.091% * 0.4165% (0.36 0.02 0.02) = 0.005% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1168 (7.30, 7.32, 122.31 ppm): 1 diagonal assignment: HN VAL 47 - HN VAL 47 (0.53) kept Reference assignment not found: HN ILE 48 - HN VAL 47 Peak 1169 (8.73, 7.81, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 3.6, residual support = 18.2: * T HN GLU- 56 - HN LYS+ 55 3.94 +/- 0.52 83.581% * 99.6358% (0.94 10.00 3.60 18.21) = 99.960% kept T HN VAL 62 - HN LYS+ 55 10.81 +/- 3.29 13.085% * 0.2345% (0.22 10.00 0.02 0.40) = 0.037% HN ILE 101 - HN LYS+ 55 17.99 +/- 4.26 2.293% * 0.0972% (0.92 1.00 0.02 0.02) = 0.003% HN VAL 40 - HN LYS+ 55 19.44 +/- 3.32 1.041% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1170 (3.50, 7.32, 122.31 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 5.92, residual support = 27.9: HA ILE 48 - HN VAL 47 4.94 +/- 0.23 64.795% * 98.2515% (0.41 5.94 28.02) = 99.655% kept HA1 GLY 30 - HN VAL 47 9.14 +/- 3.45 24.490% * 0.5915% (0.73 0.02 0.02) = 0.227% kept HB3 SER 69 - HN VAL 47 11.42 +/- 3.06 8.547% * 0.7862% (0.96 0.02 0.02) = 0.105% kept HA ASN 89 - HN VAL 47 16.38 +/- 2.67 2.168% * 0.3708% (0.45 0.02 0.02) = 0.013% Reference assignment not found: HA LYS+ 44 - HN VAL 47 Distance limit 5.13 A violated in 0 structures by 0.01 A, kept. Peak 1171 (3.70, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.992, support = 1.83, residual support = 2.26: HA ILE 48 - HN THR 46 6.32 +/- 0.58 55.622% * 97.7306% (0.99 1.84 2.27) = 99.548% kept HD2 PRO 52 - HN THR 46 11.41 +/- 2.85 21.514% * 0.6909% (0.65 0.02 0.02) = 0.272% kept HA SER 27 - HN THR 46 12.51 +/- 3.38 16.661% * 0.3297% (0.31 0.02 0.02) = 0.101% kept HA ASN 89 - HN THR 46 16.18 +/- 2.73 4.728% * 0.7699% (0.72 0.02 0.02) = 0.067% HA LYS+ 81 - HN THR 46 22.78 +/- 4.30 1.474% * 0.4788% (0.45 0.02 0.02) = 0.013% Reference assignment not found: HA LEU 43 - HN THR 46 Distance limit 5.48 A violated in 0 structures by 0.54 A, kept. Peak 1172 (9.29, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 0.677, residual support = 0.371: HN ILE 29 - HN SER 27 5.64 +/- 0.75 40.267% * 75.0488% (0.78 0.89 0.54) = 66.971% kept * HN LEU 23 - HN SER 27 4.67 +/- 1.29 59.733% * 24.9512% (0.97 0.24 0.02) = 33.029% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1173 (5.97, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.233, residual support = 0.233: * HA ASP- 28 - HN LEU 23 5.01 +/- 1.87 100.000% *100.0000% (0.45 0.23 0.23) = 100.000% kept Distance limit 5.50 A violated in 4 structures by 0.57 A, kept. Not enough support, support cutoff is 0.28 Peak unassigned. Peak 1174 (5.18, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.339, support = 1.41, residual support = 8.94: * HA ARG+ 22 - HN ILE 29 5.11 +/- 1.61 100.000% *100.0000% (0.34 1.41 8.94) = 100.000% kept Distance limit 5.50 A violated in 4 structures by 0.55 A, kept. Peak 1175 (4.72, 8.03, 123.92 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 1.55, residual support = 3.27: HA2 GLY 30 - HN ILE 19 6.80 +/- 2.76 33.985% * 55.2412% (0.99 1.26 0.25) = 58.858% kept HA ASN 89 - HN ILE 19 8.14 +/- 2.85 28.024% * 35.7030% (0.32 2.49 8.83) = 31.369% kept HA PRO 31 - HN ILE 19 6.15 +/- 2.05 34.901% * 8.9203% (0.89 0.23 3.64) = 9.761% kept HA THR 61 - HN ILE 19 14.22 +/- 2.05 3.091% * 0.1356% (0.15 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 2 structures by 0.29 A, kept. Peak 1176 (3.88, 8.03, 123.92 ppm): 11 chemical-shift based assignments, quality = 0.855, support = 1.93, residual support = 6.36: HA ASN 89 - HN ILE 19 8.14 +/- 2.85 17.180% * 61.5897% (0.92 2.49 8.83) = 70.674% kept HB3 SER 88 - HN ILE 19 9.58 +/- 3.65 14.084% * 11.3867% (0.56 0.75 0.14) = 10.712% kept HA LYS+ 44 - HN ILE 19 10.17 +/- 2.68 13.237% * 11.3485% (0.70 0.60 0.93) = 10.034% kept HD2 PRO 116 - HN ILE 19 11.96 +/- 2.87 8.780% * 11.3757% (0.96 0.44 0.25) = 6.671% kept HD2 PRO 86 - HN ILE 19 10.72 +/- 2.13 6.949% * 2.1137% (0.92 0.09 0.02) = 0.981% kept HB2 SER 85 - HN ILE 19 10.40 +/- 3.05 8.973% * 0.5073% (0.94 0.02 0.02) = 0.304% kept HD3 PRO 86 - HN ILE 19 10.20 +/- 2.36 6.994% * 0.4531% (0.20 0.09 0.02) = 0.212% kept HA VAL 87 - HN ILE 19 11.82 +/- 3.71 7.639% * 0.3684% (0.68 0.02 0.02) = 0.188% kept HA ILE 48 - HN ILE 19 11.99 +/- 2.59 6.073% * 0.2071% (0.38 0.02 0.02) = 0.084% HA VAL 125 - HN ILE 19 21.74 +/- 6.86 2.200% * 0.5316% (0.99 0.02 0.02) = 0.078% HB3 SER 77 - HN ILE 19 14.30 +/- 3.49 7.891% * 0.1182% (0.22 0.02 0.02) = 0.062% Distance limit 5.35 A violated in 5 structures by 0.97 A, kept. Peak 1177 (3.47, 7.90, 118.11 ppm): 7 chemical-shift based assignments, quality = 0.667, support = 1.73, residual support = 0.937: HD3 PRO 31 - HN LYS+ 44 8.33 +/- 2.76 19.041% * 62.3323% (0.81 2.18 1.20) = 61.547% kept HA1 GLY 30 - HN LYS+ 44 8.72 +/- 3.85 24.601% * 20.0160% (0.44 1.29 0.62) = 25.534% kept HA ILE 48 - HN LYS+ 44 8.33 +/- 1.55 19.968% * 6.3165% (0.27 0.67 0.61) = 6.541% kept HA1 GLY 71 - HN LYS+ 44 13.07 +/- 3.23 9.416% * 9.2064% (0.78 0.33 0.02) = 4.495% kept HB3 SER 69 - HN LYS+ 44 9.30 +/- 3.04 21.836% * 1.6006% (0.20 0.23 0.02) = 1.812% kept HA ASN 89 - HN LYS+ 44 15.70 +/- 2.06 3.293% * 0.2660% (0.38 0.02 0.02) = 0.045% HA VAL 80 - HN LYS+ 44 21.33 +/- 3.51 1.845% * 0.2622% (0.37 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 1 structures by 0.47 A, kept. Peak 1178 (7.40, 8.74, 120.07 ppm): 2 chemical-shift based assignments, quality = 0.627, support = 3.58, residual support = 13.5: HN GLU- 64 - HN VAL 62 4.48 +/- 0.61 48.639% * 78.8826% (0.77 3.23 8.60) = 77.961% kept HN THR 61 - HN VAL 62 4.35 +/- 0.13 51.361% * 21.1174% (0.14 4.83 31.02) = 22.039% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1179 (8.24, 8.24, 118.99 ppm): 2 diagonal assignments: HN LYS+ 81 - HN LYS+ 81 (0.87) kept HN THR 106 - HN THR 106 (0.56) kept Peak 1180 (3.43, 8.24, 118.99 ppm): 16 chemical-shift based assignments, quality = 0.474, support = 3.75, residual support = 13.6: O HA VAL 80 - HN LYS+ 81 3.55 +/- 0.07 37.928% * 49.8649% (0.17 10.0 4.46 20.78) = 52.900% kept HB THR 79 - HN LYS+ 81 3.35 +/- 0.56 45.733% * 35.0885% (0.84 1.0 2.94 5.43) = 44.884% kept HA ASN 89 - HN THR 106 7.61 +/- 1.53 5.843% * 13.3244% (0.28 1.0 3.37 6.41) = 2.178% kept HB2 SER 69 - HN LYS+ 81 20.55 +/- 3.87 1.675% * 0.2432% (0.85 1.0 0.02 0.02) = 0.011% HB THR 79 - HN THR 106 15.02 +/- 4.16 1.157% * 0.2077% (0.73 1.0 0.02 0.02) = 0.007% HB2 SER 69 - HN THR 106 17.10 +/- 4.68 1.126% * 0.2119% (0.74 1.0 0.02 0.02) = 0.007% HA ASN 89 - HN LYS+ 81 13.44 +/- 2.18 1.604% * 0.0907% (0.32 1.0 0.02 0.02) = 0.004% HA VAL 80 - HN THR 106 12.54 +/- 3.71 2.832% * 0.0435% (0.15 1.0 0.02 0.02) = 0.003% HA THR 39 - HN THR 106 22.88 +/- 4.32 0.266% * 0.2191% (0.77 1.0 0.02 0.02) = 0.002% HA VAL 62 - HN LYS+ 81 25.77 +/- 4.85 0.270% * 0.1630% (0.57 1.0 0.02 0.02) = 0.001% HA THR 39 - HN LYS+ 81 25.48 +/- 4.46 0.166% * 0.2514% (0.88 1.0 0.02 0.02) = 0.001% HA VAL 62 - HN THR 106 23.31 +/- 4.01 0.227% * 0.1421% (0.50 1.0 0.02 0.02) = 0.001% HB3 TRP 51 - HN THR 106 19.80 +/- 4.43 0.518% * 0.0339% (0.12 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN THR 106 20.85 +/- 3.11 0.246% * 0.0358% (0.13 1.0 0.02 0.02) = 0.000% HB3 TRP 51 - HN LYS+ 81 23.42 +/- 4.05 0.213% * 0.0389% (0.14 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 81 23.25 +/- 3.97 0.196% * 0.0410% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.66, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.363, support = 2.64, residual support = 8.71: HB3 ASP- 82 - HN LYS+ 81 4.92 +/- 0.58 65.845% * 93.5029% (0.36 2.65 8.77) = 99.345% kept HE2 LYS+ 120 - HN THR 106 14.94 +/- 7.21 20.141% * 1.2475% (0.64 0.02 0.02) = 0.405% kept HE2 LYS+ 120 - HN LYS+ 81 18.50 +/- 6.81 4.295% * 1.4313% (0.74 0.02 0.02) = 0.099% HA1 GLY 58 - HN THR 106 21.27 +/- 5.94 2.540% * 1.4922% (0.77 0.02 0.02) = 0.061% HB3 ASP- 82 - HN THR 106 13.65 +/- 3.46 6.133% * 0.6140% (0.32 0.02 0.02) = 0.061% HA1 GLY 58 - HN LYS+ 81 24.68 +/- 5.23 1.046% * 1.7120% (0.88 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1182 (1.35, 8.24, 118.79 ppm): 30 chemical-shift based assignments, quality = 0.315, support = 1.63, residual support = 2.24: HG2 LYS+ 78 - HN LYS+ 81 6.62 +/- 0.92 11.746% * 32.5558% (0.30 1.70 2.99) = 52.085% kept HG LEU 74 - HN THR 106 11.75 +/- 3.40 6.150% * 40.8311% (0.32 2.02 1.92) = 34.203% kept QB ALA 91 - HN THR 106 6.94 +/- 2.20 12.087% * 3.2043% (0.45 0.11 0.02) = 5.276% kept HG LEU 74 - HN LYS+ 81 12.70 +/- 2.66 2.613% * 8.8457% (0.50 0.28 0.02) = 3.149% kept HG LEU 74 - HN GLU- 45 12.35 +/- 3.96 4.474% * 3.6761% (0.03 1.75 1.23) = 2.240% kept HG13 ILE 19 - HN GLU- 45 8.97 +/- 2.51 5.696% * 1.2802% (0.06 0.36 0.02) = 0.993% kept QB ALA 91 - HN LYS+ 81 12.60 +/- 2.27 2.911% * 0.8984% (0.71 0.02 0.02) = 0.356% kept HB2 LEU 17 - HN THR 106 12.72 +/- 3.70 3.320% * 0.5733% (0.45 0.02 0.02) = 0.259% kept HG13 ILE 19 - HN THR 106 15.11 +/- 3.65 2.680% * 0.6909% (0.54 0.02 0.02) = 0.252% kept HB2 LEU 17 - HN LYS+ 81 15.86 +/- 4.96 1.797% * 0.8984% (0.71 0.02 0.02) = 0.220% kept HG3 LYS+ 20 - HN THR 106 15.40 +/- 3.14 1.612% * 0.7017% (0.55 0.02 0.02) = 0.154% kept HG3 LYS+ 20 - HN LYS+ 81 15.98 +/- 2.48 0.939% * 1.0998% (0.87 0.02 0.02) = 0.141% kept HG13 ILE 19 - HN LYS+ 81 18.12 +/- 3.02 0.677% * 1.0828% (0.85 0.02 0.02) = 0.100% HG3 ARG+ 22 - HN LYS+ 81 18.68 +/- 2.97 0.595% * 1.0613% (0.84 0.02 0.02) = 0.086% HG2 LYS+ 78 - HN THR 106 15.18 +/- 4.27 1.933% * 0.2442% (0.19 0.02 0.02) = 0.064% HG3 ARG+ 22 - HN THR 106 17.82 +/- 3.07 0.695% * 0.6772% (0.53 0.02 0.02) = 0.064% HB3 LYS+ 20 - HN LYS+ 81 16.56 +/- 2.34 1.057% * 0.4211% (0.33 0.02 0.02) = 0.061% HG3 LYS+ 20 - HN GLU- 45 10.30 +/- 2.98 6.008% * 0.0729% (0.06 0.02 0.02) = 0.060% HB3 LYS+ 20 - HN THR 106 15.24 +/- 3.07 1.580% * 0.2687% (0.21 0.02 0.02) = 0.058% HB2 LYS+ 20 - HN THR 106 14.83 +/- 3.03 1.805% * 0.1105% (0.09 0.02 0.02) = 0.027% HB2 LYS+ 20 - HN LYS+ 81 15.99 +/- 2.19 1.091% * 0.1731% (0.14 0.02 0.02) = 0.026% HG3 ARG+ 22 - HN GLU- 45 11.88 +/- 2.61 2.581% * 0.0704% (0.06 0.02 0.02) = 0.025% QG2 THR 39 - HN GLU- 45 7.17 +/- 1.25 10.466% * 0.0147% (0.01 0.02 0.02) = 0.021% HB3 LYS+ 20 - HN GLU- 45 9.65 +/- 2.75 5.296% * 0.0279% (0.02 0.02 0.02) = 0.020% HB2 LEU 17 - HN GLU- 45 13.19 +/- 3.13 2.029% * 0.0596% (0.05 0.02 0.02) = 0.016% QG2 THR 39 - HN LYS+ 81 21.09 +/- 4.24 0.459% * 0.2220% (0.17 0.02 0.02) = 0.014% QG2 THR 39 - HN THR 106 19.11 +/- 3.81 0.605% * 0.1417% (0.11 0.02 0.02) = 0.012% QB ALA 91 - HN GLU- 45 14.77 +/- 1.87 1.116% * 0.0596% (0.05 0.02 0.02) = 0.009% HB2 LYS+ 20 - HN GLU- 45 9.97 +/- 2.91 5.730% * 0.0115% (0.01 0.02 0.02) = 0.009% HG2 LYS+ 78 - HN GLU- 45 22.67 +/- 3.36 0.252% * 0.0254% (0.02 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.16 A, kept. Peak 1183 (1.28, 8.24, 118.79 ppm): 15 chemical-shift based assignments, quality = 0.414, support = 1.74, residual support = 4.77: HG LEU 74 - HN THR 106 11.75 +/- 3.40 9.879% * 41.5105% (0.43 2.02 1.92) = 42.378% kept HB3 LEU 74 - HN THR 106 11.47 +/- 3.48 10.024% * 21.6998% (0.55 0.82 1.92) = 22.478% kept QG2 THR 46 - HN GLU- 45 5.00 +/- 0.86 34.996% * 4.6568% (0.03 3.43 20.51) = 16.841% kept HB3 LEU 74 - HN LYS+ 81 11.56 +/- 2.34 5.452% * 14.9655% (0.87 0.36 0.02) = 8.432% kept HG LEU 74 - HN GLU- 45 12.35 +/- 3.96 11.124% * 3.7372% (0.04 1.75 1.23) = 4.296% kept HG LEU 74 - HN LYS+ 81 12.70 +/- 2.66 4.090% * 8.9929% (0.68 0.28 0.02) = 3.801% kept HB3 LEU 74 - HN GLU- 45 13.42 +/- 4.07 8.331% * 1.4829% (0.06 0.54 1.23) = 1.277% kept HB2 LYS+ 55 - HN LYS+ 81 25.76 +/- 5.23 2.144% * 0.6114% (0.64 0.02 0.02) = 0.135% kept HG2 LYS+ 32 - HN GLU- 45 10.95 +/- 2.54 5.360% * 0.2397% (0.04 0.12 0.02) = 0.133% kept HG2 LYS+ 32 - HN THR 106 17.99 +/- 3.98 1.529% * 0.3901% (0.41 0.02 0.02) = 0.062% HG2 LYS+ 32 - HN LYS+ 81 20.97 +/- 4.22 0.780% * 0.6114% (0.64 0.02 0.02) = 0.049% HB2 LYS+ 55 - HN THR 106 22.18 +/- 5.56 1.093% * 0.3901% (0.41 0.02 0.02) = 0.044% QG2 THR 46 - HN LYS+ 81 19.66 +/- 4.05 0.815% * 0.4098% (0.43 0.02 0.02) = 0.035% QG2 THR 46 - HN THR 106 18.22 +/- 2.83 0.910% * 0.2615% (0.27 0.02 0.02) = 0.025% HB2 LYS+ 55 - HN GLU- 45 13.00 +/- 2.99 3.471% * 0.0405% (0.04 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1184 (4.37, 8.28, 120.11 ppm): 11 chemical-shift based assignments, quality = 0.669, support = 4.45, residual support = 28.6: O HA ASN 89 - HN ASN 89 2.62 +/- 0.26 55.293% * 62.8487% (0.76 10.0 5.15 31.36) = 72.072% kept O HA SER 88 - HN ASN 89 3.19 +/- 0.51 36.853% * 36.5264% (0.44 10.0 2.62 21.54) = 27.918% kept HA LYS+ 117 - HN ASN 89 10.65 +/- 2.82 2.789% * 0.0560% (0.67 1.0 0.02 0.52) = 0.003% HA VAL 73 - HN ASN 89 9.79 +/- 2.27 1.465% * 0.0813% (0.98 1.0 0.02 0.67) = 0.002% HA2 GLY 26 - HN ASN 89 15.01 +/- 4.33 0.776% * 0.0652% (0.79 1.0 0.02 0.17) = 0.001% HA TRP 51 - HN ASN 89 16.15 +/- 5.13 0.645% * 0.0652% (0.79 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN ASN 89 18.83 +/- 6.66 0.525% * 0.0786% (0.95 1.0 0.02 0.02) = 0.001% HA THR 38 - HN ASN 89 18.15 +/- 4.18 0.351% * 0.0808% (0.97 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN ASN 89 18.76 +/- 5.53 0.340% * 0.0813% (0.98 1.0 0.02 0.50) = 0.001% HA ALA 37 - HN ASN 89 19.34 +/- 4.34 0.315% * 0.0799% (0.96 1.0 0.02 0.02) = 0.001% HA1 GLY 26 - HN ASN 89 15.78 +/- 4.50 0.648% * 0.0365% (0.44 1.0 0.02 0.17) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1186 (8.30, 8.29, 124.59 ppm): 1 diagonal assignment: HN ALA 91 - HN ALA 91 (0.91) kept Peak 1187 (7.32, 8.96, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.562, support = 1.98, residual support = 3.8: QE PHE 34 - HN LEU 17 6.91 +/- 3.24 16.982% * 28.2723% (0.43 2.56 3.98) = 38.262% kept QD PHE 34 - HN LEU 17 7.67 +/- 3.45 14.607% * 24.7555% (0.81 1.18 3.98) = 28.817% kept HZ PHE 34 - HN LEU 17 8.17 +/- 3.49 10.564% * 28.8732% (0.43 2.61 3.98) = 24.309% kept HN ARG+ 84 - HN LEU 17 12.87 +/- 4.88 9.395% * 6.5279% (0.87 0.29 3.26) = 4.888% kept HN VAL 47 - HN LEU 17 13.39 +/- 3.82 2.166% * 7.0570% (0.85 0.32 0.02) = 1.218% kept QD PHE 34 - HN THR 96 8.73 +/- 3.18 10.590% * 1.1090% (0.18 0.24 0.02) = 0.936% kept HN ILE 48 - HN LEU 17 13.17 +/- 3.55 4.143% * 1.7241% (0.40 0.17 0.02) = 0.569% kept QE PHE 34 - HN THR 96 8.70 +/- 3.25 10.805% * 0.5848% (0.10 0.24 0.02) = 0.504% kept HZ PHE 34 - HN THR 96 10.33 +/- 3.63 5.981% * 0.5848% (0.10 0.24 0.02) = 0.279% kept HZ2 TRP 51 - HN LEU 17 12.68 +/- 4.75 11.150% * 0.2212% (0.43 0.02 0.02) = 0.197% kept HN ARG+ 84 - HN THR 96 15.61 +/- 3.18 1.351% * 0.0988% (0.19 0.02 0.02) = 0.011% HN VAL 47 - HN THR 96 16.71 +/- 3.29 0.848% * 0.0973% (0.19 0.02 0.02) = 0.007% HN ILE 48 - HN THR 96 16.58 +/- 2.96 0.833% * 0.0452% (0.09 0.02 0.02) = 0.003% HZ2 TRP 51 - HN THR 96 18.83 +/- 3.09 0.584% * 0.0491% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1188 (4.91, 8.96, 124.53 ppm): 10 chemical-shift based assignments, quality = 0.703, support = 2.59, residual support = 6.54: HA ALA 33 - HN LEU 17 9.44 +/- 3.52 13.493% * 65.3874% (0.83 3.05 6.12) = 68.072% kept HA ASN 89 - HN LEU 17 7.88 +/- 3.36 15.668% * 11.1772% (0.14 3.15 17.51) = 13.512% kept HA GLN 102 - HN LEU 17 9.29 +/- 3.10 11.534% * 11.6228% (0.83 0.54 0.02) = 10.343% kept HA HIS+ 98 - HN LEU 17 11.73 +/- 2.95 6.679% * 5.8503% (0.72 0.31 0.02) = 3.015% kept HA ALA 33 - HN THR 96 9.72 +/- 4.37 14.223% * 2.4756% (0.17 0.55 0.17) = 2.717% kept HA HIS+ 98 - HN THR 96 8.05 +/- 1.12 10.279% * 2.2882% (0.15 0.59 0.11) = 1.815% kept HA SER 69 - HN LEU 17 10.03 +/- 3.50 9.217% * 0.4717% (0.16 0.12 0.02) = 0.335% kept HA ASN 89 - HN THR 96 11.80 +/- 2.13 3.172% * 0.6199% (0.03 0.83 0.02) = 0.152% kept HA GLN 102 - HN THR 96 12.48 +/- 2.18 3.227% * 0.0899% (0.17 0.02 0.02) = 0.022% HA SER 69 - HN THR 96 10.06 +/- 3.74 12.508% * 0.0171% (0.03 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 1189 (4.36, 8.96, 124.53 ppm): 26 chemical-shift based assignments, quality = 0.696, support = 2.56, residual support = 9.34: HA ASN 89 - HN LEU 17 7.88 +/- 3.36 12.610% * 44.0224% (0.71 3.15 17.51) = 48.887% kept HA VAL 73 - HN LEU 17 8.91 +/- 4.12 11.484% * 35.6383% (0.90 1.99 1.58) = 36.041% kept HA VAL 73 - HN THR 96 7.59 +/- 2.99 11.155% * 9.6611% (0.19 2.58 0.32) = 9.490% kept HA VAL 94 - HN THR 96 5.79 +/- 0.62 13.714% * 1.6733% (0.04 2.01 8.02) = 2.021% kept HA SER 88 - HN LEU 17 9.56 +/- 3.11 6.870% * 2.3476% (0.16 0.75 0.12) = 1.420% kept HA VAL 94 - HN LEU 17 9.73 +/- 4.14 10.319% * 1.3491% (0.20 0.34 1.01) = 1.226% kept HA ASN 89 - HN THR 96 11.80 +/- 2.13 1.837% * 2.4414% (0.15 0.83 0.02) = 0.395% kept HA LYS+ 117 - HN LEU 17 13.80 +/- 4.00 3.358% * 0.3450% (0.87 0.02 0.02) = 0.102% kept HA TRP 51 - HN LEU 17 14.29 +/- 5.29 5.619% * 0.1603% (0.41 0.02 0.02) = 0.079% HA THR 38 - HN LEU 17 13.24 +/- 3.90 2.105% * 0.3206% (0.81 0.02 0.02) = 0.059% HA LYS+ 60 - HN LEU 17 16.17 +/- 5.29 2.220% * 0.2862% (0.72 0.02 0.02) = 0.056% HA2 GLY 26 - HN LEU 17 14.55 +/- 3.18 1.329% * 0.3567% (0.90 0.02 0.02) = 0.042% HB THR 61 - HN LEU 17 15.93 +/- 3.63 4.512% * 0.0994% (0.25 0.02 0.02) = 0.039% HA ALA 37 - HN LEU 17 14.53 +/- 3.90 1.700% * 0.2596% (0.66 0.02 0.02) = 0.039% HA1 GLY 26 - HN LEU 17 15.39 +/- 3.60 1.295% * 0.2862% (0.72 0.02 0.02) = 0.033% HA ASN 57 - HN LEU 17 17.67 +/- 6.19 1.411% * 0.2455% (0.62 0.02 0.02) = 0.031% HA THR 38 - HN THR 96 13.93 +/- 4.44 2.190% * 0.0671% (0.17 0.02 0.02) = 0.013% HA ALA 37 - HN THR 96 14.97 +/- 4.47 1.417% * 0.0544% (0.14 0.02 0.02) = 0.007% HA LYS+ 60 - HN THR 96 19.11 +/- 4.27 1.082% * 0.0599% (0.15 0.02 0.02) = 0.006% HA LYS+ 117 - HN THR 96 19.18 +/- 3.71 0.531% * 0.0722% (0.18 0.02 0.02) = 0.003% HA2 GLY 26 - HN THR 96 18.80 +/- 2.89 0.501% * 0.0747% (0.19 0.02 0.02) = 0.003% HA1 GLY 26 - HN THR 96 19.53 +/- 3.26 0.481% * 0.0599% (0.15 0.02 0.02) = 0.003% HA ASN 57 - HN THR 96 22.66 +/- 4.29 0.296% * 0.0514% (0.13 0.02 0.02) = 0.001% HB THR 61 - HN THR 96 18.94 +/- 3.59 0.671% * 0.0208% (0.05 0.02 0.02) = 0.001% HA TRP 51 - HN THR 96 20.84 +/- 3.37 0.383% * 0.0336% (0.08 0.02 0.02) = 0.001% HA SER 88 - HN THR 96 15.00 +/- 2.26 0.911% * 0.0131% (0.03 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1190 (8.30, 8.30, 121.53 ppm): 1 diagonal assignment: HN VAL 99 - HN VAL 99 (0.63) kept Peak 1191 (1.35, 8.30, 121.53 ppm): 8 chemical-shift based assignments, quality = 0.643, support = 2.72, residual support = 3.36: HG3 LYS+ 20 - HN VAL 99 7.04 +/- 2.49 21.103% * 35.1588% (0.82 2.95 3.08) = 40.796% kept HG LEU 74 - HN VAL 99 6.92 +/- 2.48 22.973% * 22.1186% (0.47 3.21 6.44) = 27.938% kept HG3 ARG+ 22 - HN VAL 99 10.67 +/- 4.40 16.937% * 14.9419% (0.69 1.50 0.22) = 13.915% kept HG13 ILE 19 - HN VAL 99 9.65 +/- 2.72 8.610% * 18.5075% (0.71 1.78 0.19) = 8.761% kept HB3 LYS+ 20 - HN VAL 99 7.48 +/- 2.36 17.432% * 8.8445% (0.21 2.97 3.08) = 8.477% kept HB2 LEU 17 - HN VAL 99 11.95 +/- 2.84 6.393% * 0.2207% (0.76 0.02 0.29) = 0.078% QB ALA 91 - HN VAL 99 12.23 +/- 1.69 2.885% * 0.1547% (0.53 0.02 0.02) = 0.025% HG2 LYS+ 78 - HN VAL 99 14.32 +/- 3.43 3.668% * 0.0532% (0.18 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.17 A, kept. Peak 1192 (1.21, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 3.2, residual support = 6.42: HG LEU 74 - HN VAL 99 6.92 +/- 2.48 66.617% * 99.2262% (0.76 3.21 6.44) = 99.611% kept HB ILE 68 - HN VAL 99 9.79 +/- 2.73 33.383% * 0.7738% (0.23 0.08 0.19) = 0.389% kept Distance limit 5.50 A violated in 8 structures by 1.46 A, kept. Peak 1193 (1.12, 8.25, 118.98 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 2.86, residual support = 4.23: QG2 THR 79 - HN LYS+ 81 4.41 +/- 0.54 51.436% * 20.7472% (0.18 3.34 5.43) = 67.305% kept HG LEU 74 - HN THR 106 11.75 +/- 3.40 6.958% * 68.6053% (0.99 2.02 1.92) = 30.107% kept HG LEU 74 - HN LYS+ 81 12.70 +/- 2.66 3.665% * 6.2389% (0.65 0.28 0.02) = 1.442% kept QG2 THR 96 - HN THR 106 13.94 +/- 3.83 12.212% * 0.6785% (0.98 0.02 0.02) = 0.523% kept HD3 LYS+ 111 - HN THR 106 13.97 +/- 3.89 4.584% * 0.5197% (0.75 0.02 0.02) = 0.150% kept QB ALA 33 - HN THR 106 15.54 +/- 4.36 4.651% * 0.4399% (0.64 0.02 0.02) = 0.129% kept QG2 THR 96 - HN LYS+ 81 14.89 +/- 3.66 4.352% * 0.4464% (0.65 0.02 0.02) = 0.123% kept HD3 LYS+ 111 - HN LYS+ 81 17.82 +/- 5.67 2.525% * 0.3419% (0.50 0.02 0.02) = 0.054% QG2 THR 79 - HN THR 106 13.24 +/- 3.49 4.463% * 0.1891% (0.27 0.02 0.02) = 0.053% QB ALA 33 - HN LYS+ 81 17.93 +/- 5.20 1.968% * 0.2894% (0.42 0.02 0.02) = 0.036% HG3 LYS+ 32 - HN THR 106 18.52 +/- 4.04 1.141% * 0.4399% (0.64 0.02 0.02) = 0.032% QG2 THR 61 - HN THR 106 19.69 +/- 3.33 0.753% * 0.4671% (0.68 0.02 0.02) = 0.022% QG2 THR 61 - HN LYS+ 81 21.58 +/- 4.16 0.690% * 0.3073% (0.45 0.02 0.02) = 0.013% HG3 LYS+ 32 - HN LYS+ 81 21.31 +/- 4.20 0.602% * 0.2894% (0.42 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1195 (4.76, 8.25, 118.98 ppm): 12 chemical-shift based assignments, quality = 0.275, support = 3.31, residual support = 6.29: HA ASN 89 - HN THR 106 7.61 +/- 1.53 30.989% * 90.3923% (0.27 3.37 6.41) = 98.103% kept HA MET 118 - HN THR 106 15.01 +/- 3.69 7.970% * 1.3395% (0.68 0.02 0.02) = 0.374% kept HA VAL 40 - HN THR 106 20.61 +/- 4.37 4.296% * 1.4902% (0.75 0.02 0.02) = 0.224% kept HA PRO 116 - HN THR 106 13.53 +/- 2.54 6.220% * 0.9492% (0.48 0.02 0.02) = 0.207% kept HA ASP- 115 - HN THR 106 15.37 +/- 2.78 4.514% * 1.2615% (0.64 0.02 0.02) = 0.199% kept HA LYS+ 113 - HN THR 106 12.73 +/- 2.41 9.919% * 0.5422% (0.27 0.02 0.02) = 0.188% kept HA MET 118 - HN LYS+ 81 16.90 +/- 4.22 5.625% * 0.8812% (0.45 0.02 0.02) = 0.174% kept HA LYS+ 113 - HN LYS+ 81 15.91 +/- 4.34 10.064% * 0.3567% (0.18 0.02 0.02) = 0.126% kept HA ASP- 115 - HN LYS+ 81 16.79 +/- 2.70 4.049% * 0.8299% (0.42 0.02 0.02) = 0.118% kept HA ASN 89 - HN LYS+ 81 13.44 +/- 2.18 9.475% * 0.3528% (0.18 0.02 0.02) = 0.117% kept HA PRO 116 - HN LYS+ 81 15.44 +/- 2.60 5.252% * 0.6244% (0.32 0.02 0.02) = 0.115% kept HA VAL 40 - HN LYS+ 81 23.22 +/- 4.70 1.625% * 0.9804% (0.50 0.02 0.02) = 0.056% Distance limit 5.50 A violated in 8 structures by 1.47 A, kept. Peak 1196 (1.38, 8.34, 121.70 ppm): 24 chemical-shift based assignments, quality = 0.0997, support = 2.69, residual support = 3.72: HB2 LYS+ 20 - HN VAL 99 7.28 +/- 2.02 11.438% * 32.4649% (0.13 2.96 3.08) = 33.009% kept HG LEU 74 - HN VAL 99 6.92 +/- 2.48 16.151% * 16.9388% (0.06 3.21 6.44) = 24.317% kept HB3 LYS+ 20 - HN VAL 99 7.48 +/- 2.36 9.688% * 26.2598% (0.11 2.97 3.08) = 22.614% kept HD3 LYS+ 20 - HN VAL 99 6.62 +/- 2.46 15.358% * 10.2723% (0.10 1.28 3.08) = 14.023% kept HG3 ARG+ 22 - HN VAL 99 10.67 +/- 4.40 11.901% * 3.6822% (0.03 1.50 0.22) = 3.895% kept HG13 ILE 19 - HN VAL 99 9.65 +/- 2.72 4.473% * 3.9039% (0.03 1.78 0.19) = 1.552% kept QB ALA 91 - HN GLU- 109 11.09 +/- 3.19 5.968% * 0.3523% (0.21 0.02 0.02) = 0.187% kept HB2 LYS+ 20 - HN GLU- 109 18.35 +/- 2.65 0.559% * 0.9304% (0.57 0.02 0.02) = 0.046% HG2 LYS+ 78 - HN VAL 99 14.32 +/- 3.43 2.490% * 0.1847% (0.11 0.02 0.02) = 0.041% HG2 LYS+ 78 - HN GLU- 109 19.17 +/- 5.08 0.546% * 0.7841% (0.48 0.02 0.02) = 0.038% QG2 THR 39 - HN GLU- 109 21.80 +/- 3.18 0.442% * 0.9059% (0.55 0.02 0.02) = 0.036% HB3 LYS+ 20 - HN GLU- 109 18.68 +/- 2.94 0.512% * 0.7516% (0.46 0.02 0.02) = 0.034% HD3 LYS+ 20 - HN GLU- 109 18.65 +/- 2.57 0.559% * 0.6816% (0.41 0.02 0.02) = 0.034% HG LEU 74 - HN GLU- 109 16.28 +/- 2.99 0.718% * 0.4481% (0.27 0.02 0.02) = 0.029% QG2 THR 39 - HN VAL 99 13.74 +/- 3.75 1.469% * 0.2134% (0.13 0.02 0.02) = 0.028% QG2 THR 38 - HN VAL 99 11.80 +/- 3.78 6.964% * 0.0438% (0.03 0.02 0.02) = 0.027% QB ALA 91 - HN VAL 99 12.23 +/- 1.69 1.874% * 0.0830% (0.05 0.02 0.02) = 0.014% QB ALA 37 - HN VAL 99 15.20 +/- 4.61 3.483% * 0.0438% (0.03 0.02 0.02) = 0.014% HG3 ARG+ 22 - HN GLU- 109 19.74 +/- 4.29 0.705% * 0.2090% (0.13 0.02 0.02) = 0.013% QB ALA 42 - HN VAL 99 12.54 +/- 3.62 2.550% * 0.0551% (0.03 0.02 0.02) = 0.012% QG2 THR 38 - HN GLU- 109 19.87 +/- 2.79 0.626% * 0.1858% (0.11 0.02 0.02) = 0.010% QB ALA 42 - HN GLU- 109 20.74 +/- 3.47 0.459% * 0.2341% (0.14 0.02 0.02) = 0.010% HG13 ILE 19 - HN GLU- 109 18.93 +/- 3.62 0.538% * 0.1858% (0.11 0.02 0.02) = 0.009% QB ALA 37 - HN GLU- 109 22.55 +/- 3.78 0.531% * 0.1858% (0.11 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Not enough quality. Peak unassigned. Peak 1197 (4.78, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1198 (4.42, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1199 (4.20, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1200 (2.00, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1201 (1.81, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1202 (2.10, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1203 (8.26, 8.26, 120.16 ppm): 2 diagonal assignments: HN MET 118 - HN MET 118 (0.28) kept HN ASN 89 - HN ASN 89 (0.23) kept Peak 1204 (4.78, 8.26, 120.16 ppm): 10 chemical-shift based assignments, quality = 0.158, support = 5.1, residual support = 31.0: O HA ASN 89 - HN ASN 89 2.62 +/- 0.26 68.023% * 88.8627% (0.15 10.0 5.15 31.36) = 98.827% kept HA PRO 116 - HN MET 118 5.39 +/- 0.90 11.034% * 5.4431% (0.57 1.0 0.33 0.02) = 0.982% kept HA ASN 89 - HN MET 118 11.93 +/- 2.46 1.268% * 3.0119% (0.15 1.0 0.71 0.52) = 0.062% HA ASP- 115 - HN ASN 89 10.65 +/- 2.08 2.368% * 1.2732% (0.56 1.0 0.08 0.11) = 0.049% HA ASP- 115 - HN MET 118 7.19 +/- 1.60 9.776% * 0.3049% (0.53 1.0 0.02 0.02) = 0.049% HA PRO 116 - HN ASN 89 9.46 +/- 1.89 2.315% * 0.3449% (0.60 1.0 0.02 1.76) = 0.013% HA LYS+ 113 - HN ASN 89 9.98 +/- 1.62 1.633% * 0.3358% (0.58 1.0 0.02 0.02) = 0.009% HA LYS+ 113 - HN MET 118 11.30 +/- 2.08 1.317% * 0.3188% (0.55 1.0 0.02 0.02) = 0.007% HA GLU- 107 - HN ASN 89 10.98 +/- 2.64 1.560% * 0.0537% (0.09 1.0 0.02 0.18) = 0.001% HA GLU- 107 - HN MET 118 16.41 +/- 4.49 0.706% * 0.0510% (0.09 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1205 (2.81, 8.26, 120.16 ppm): 16 chemical-shift based assignments, quality = 0.163, support = 2.23, residual support = 29.6: O HB3 ASN 89 - HN ASN 89 3.34 +/- 0.54 49.687% * 74.8281% (0.15 10.0 2.28 31.36) = 93.179% kept HB3 ASN 119 - HN MET 118 6.02 +/- 0.96 12.737% * 15.9588% (0.42 1.0 1.54 5.04) = 5.094% kept HB2 ASN 119 - HN MET 118 5.75 +/- 1.07 16.229% * 3.7004% (0.08 1.0 1.92 5.04) = 1.505% kept HA1 GLY 58 - HN ASN 89 16.72 +/- 6.35 1.677% * 3.3832% (0.51 1.0 0.26 0.02) = 0.142% kept HB3 ASN 119 - HN ASN 89 12.90 +/- 3.42 2.262% * 0.2179% (0.44 1.0 0.02 0.02) = 0.012% HE3 LYS+ 32 - HN MET 118 19.69 +/- 5.78 2.011% * 0.2379% (0.48 1.0 0.02 0.02) = 0.012% HA2 GLY 58 - HN ASN 89 17.34 +/- 6.66 1.933% * 0.2179% (0.44 1.0 0.02 0.02) = 0.011% HE3 LYS+ 111 - HN ASN 89 14.81 +/- 3.47 1.098% * 0.2896% (0.58 1.0 0.02 0.02) = 0.008% HA1 GLY 58 - HN MET 118 17.38 +/- 4.80 1.155% * 0.2429% (0.49 1.0 0.02 0.02) = 0.007% HE3 LYS+ 32 - HN ASN 89 15.56 +/- 3.96 1.086% * 0.2507% (0.50 1.0 0.02 0.02) = 0.007% HE3 LYS+ 111 - HN MET 118 16.23 +/- 3.78 0.961% * 0.2749% (0.55 1.0 0.02 0.02) = 0.007% HA2 GLY 58 - HN MET 118 17.80 +/- 4.98 1.235% * 0.2068% (0.42 1.0 0.02 0.02) = 0.006% HB2 ASN 119 - HN ASN 89 12.58 +/- 3.59 4.272% * 0.0406% (0.08 1.0 0.02 0.02) = 0.004% HB3 ASN 89 - HN MET 118 11.91 +/- 2.82 1.975% * 0.0710% (0.14 1.0 0.02 0.52) = 0.004% HB3 ASN 57 - HN ASN 89 19.30 +/- 6.65 1.036% * 0.0406% (0.08 1.0 0.02 0.02) = 0.001% HB3 ASN 57 - HN MET 118 19.74 +/- 5.19 0.645% * 0.0386% (0.08 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1206 (10.38, 8.26, 120.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1207 (8.49, 8.49, 124.44 ppm): 2 diagonal assignments: HN GLU- 18 - HN GLU- 18 (0.67) kept HN GLU- 107 - HN GLU- 107 (0.04) kept Peak 1208 (4.24, 8.49, 124.44 ppm): 28 chemical-shift based assignments, quality = 0.669, support = 4.75, residual support = 45.7: O HA GLU- 18 - HN GLU- 18 2.62 +/- 0.28 45.403% * 68.6303% (0.67 10.0 4.65 50.07) = 87.908% kept HA ASN 89 - HN GLU- 18 6.66 +/- 2.92 15.360% * 22.8971% (0.74 1.0 6.08 16.25) = 9.922% kept HA VAL 73 - HN GLU- 18 7.99 +/- 2.94 12.138% * 4.8292% (0.36 1.0 2.65 0.17) = 1.654% kept HA LYS+ 108 - HN GLU- 107 5.32 +/- 0.78 7.809% * 2.0290% (0.16 1.0 2.46 6.78) = 0.447% kept HA ASN 89 - HN GLU- 107 9.34 +/- 1.84 2.064% * 0.9456% (0.16 1.0 1.12 0.18) = 0.055% HA2 GLY 114 - HN GLU- 18 11.79 +/- 3.45 1.981% * 0.0532% (0.52 1.0 0.02 0.02) = 0.003% HA GLU- 75 - HN GLU- 18 10.64 +/- 3.58 3.739% * 0.0254% (0.25 1.0 0.02 0.02) = 0.003% HA PRO 59 - HN GLU- 18 15.88 +/- 5.33 0.820% * 0.0758% (0.74 1.0 0.02 0.02) = 0.002% HA SER 49 - HN GLU- 18 14.09 +/- 2.99 0.599% * 0.0713% (0.70 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 18 16.24 +/- 3.52 0.364% * 0.0737% (0.72 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN GLU- 18 17.59 +/- 4.73 0.342% * 0.0758% (0.74 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN GLU- 18 11.89 +/- 2.87 1.677% * 0.0116% (0.11 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 18 14.60 +/- 3.43 0.498% * 0.0338% (0.33 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 18 14.14 +/- 1.74 0.383% * 0.0400% (0.39 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 107 9.07 +/- 1.41 1.705% * 0.0083% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 18 18.03 +/- 4.59 0.321% * 0.0432% (0.42 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 18 15.33 +/- 2.60 0.305% * 0.0368% (0.36 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 107 14.54 +/- 3.76 0.923% * 0.0119% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 107 12.57 +/- 3.27 0.999% * 0.0082% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 13.83 +/- 3.99 1.134% * 0.0057% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 107 13.87 +/- 2.73 0.358% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 107 22.88 +/- 6.67 0.194% * 0.0170% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 107 22.25 +/- 6.09 0.191% * 0.0170% (0.17 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 107 22.12 +/- 4.26 0.120% * 0.0160% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 107 23.53 +/- 5.54 0.174% * 0.0097% (0.09 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 107 23.10 +/- 3.75 0.119% * 0.0090% (0.09 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 107 22.87 +/- 4.44 0.110% * 0.0076% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 107 21.01 +/- 3.20 0.171% * 0.0026% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1130 with diagonal assignment : 122 without assignment possibility : 244 with one assignment possibility : 33 with multiple assignment possibilities : 731 with given assignment possibilities : 0 with unique volume contribution : 184 with multiple volume contributions : 580 eliminated by violation filter : 50 Peaks: selected : 1130 without assignment : 311 with assignment : 819 with unique assignment : 282 with multiple assignment : 537 with reference assignment : 618 with identical reference assignment : 236 with compatible reference assignment : 336 with incompatible reference assignment : 30 with additional reference assignment : 16 with additional assignment : 217 Atoms with eliminated volume contribution > 2.5: HB ILE 48 3.0 HA1 GLY 58 4.0 HN LYS+ 66 2.9 HG LEU 74 3.0 HA ASN 89 7.9 HN VAL 99 3.0 HN ILE 100 4.0 HN LYS+ 110 3.9 HN LYS+ 113 4.0